PK!masci_tools/__init__.pyPK!masci_tools/io/__init__.pyPK!$$"masci_tools/io/common_functions.py#!/usr/bin/env python3 # -*- coding: utf-8 -*- """ Here commonly used functions that do not need aiida-stuff (i.e. can be tested without a database) are collected. """ __copyright__ = (u"Copyright (c), 2018, Forschungszentrum Jülich GmbH," "IAS-1/PGI-1, Germany. All rights reserved.") __license__ = "MIT license, see LICENSE.txt file" __contributors__ = (u"Philipp Rüßmann") __version__ = 1.0 #################################################################################### #helper functions used in calculation, parser etc. def get_alat_from_bravais(bravais, is3D=True): from numpy import sqrt, sum bravais_tmp = bravais if not is3D: #take only in-plane lattice to find maximum as alat bravais_tmp = bravais[:2,:2] return sqrt(sum(bravais_tmp**2, axis=1)).max() def get_Ang2aBohr(): return 1.8897261254578281 def get_aBohr2Ang(): return 1/get_Ang2aBohr() def get_Ry2eV(): return 13.605693009 def search_string(searchkey, txt): iline = 0 for line in txt: if searchkey in line: return iline iline+=1 return -1 def angles_to_vec(magnitude, theta, phi): """ convert (magnitude, theta, phi) to (x,y,z) theta/phi need to be in radians! Input can be single number, list of numpy.ndarray data Returns x,y,z vector """ from numpy import ndarray, array, cos, sin # correct data type if necessary if type(magnitude) == list: magnitude = array(magnitude) if type(theta) == list: theta = array(theta) if type(phi) == list: phi = array(phi) single_value_input = False if type(magnitude) != ndarray: magnitude = array([magnitude]) single_value_input = True if type(theta) != ndarray: theta = array([theta]) single_value_input = True if type(phi) != ndarray: phi = array([phi]) single_value_input = True vec = [] for ivec in range(len(magnitude)): r_inplane = magnitude[ivec]*sin(theta[ivec]) x = r_inplane*cos(phi[ivec]) y = r_inplane*sin(phi[ivec]) z = cos(theta[ivec])*magnitude[ivec] vec.append([x,y,z]) vec = array(vec) if single_value_input: vec = vec[0] return vec def vec_to_angles(vec): """ converts vector (x,y,z) to (magnitude, theta, phi) """ from numpy import array, arctan2, sqrt, shape magnitude, theta, phi = [], [], [] if len(vec)==3 and len(shape(vec))<2: vec = array([vec]) multiple_entries = False else: multiple_entries = True for ivec in range(len(vec)): phi.append(arctan2(vec[ivec, 1], vec[ivec, 0])) r_inplane = sqrt(vec[ivec, 0]**2+vec[ivec, 1]**2) theta.append(arctan2(r_inplane, vec[ivec, 2])) magnitude.append(sqrt(r_inplane**2+vec[ivec, 2]**2)) if multiple_entries: magnitude, theta, phi = array(magnitude), array(theta), array(phi) else: magnitude, theta, phi = magnitude[0], theta[0], phi[0] return magnitude, theta, phi def get_version_info(outfile): f = open(outfile) tmptxt = f.readlines() f.close() itmp = search_string('Code version:', tmptxt) if itmp==-1: # try to find serial number from header of file itmp = search_string('# serial:', tmptxt) code_version = tmptxt[itmp].split(':')[1].split('_')[1].strip() compile_options = tmptxt[itmp].split(':')[1].split('_')[2].strip() serial_number = tmptxt[itmp].split(':')[1].split('_')[3].strip() else: code_version = tmptxt.pop(itmp).split(':')[1].strip() itmp = search_string('Compile options:', tmptxt) compile_options = tmptxt.pop(itmp).split(':')[1].strip() itmp = search_string('serial number for files:', tmptxt) serial_number = tmptxt.pop(itmp).split(':')[1].strip() return code_version, compile_options, serial_number def get_corestates_from_potential(potfile='potential'): """Read core states from potential file""" from numpy import zeros txt = open(potfile).readlines() #get start of each potential part istarts = [iline for iline in range(len(txt)) if 'POTENTIAL' in txt[iline]] print(istarts) n_core_states = [] #number of core states per potential e_core_states = [] #energies of core states l_core_states = [] #angular momentum index, i.e. 0=s, 1=p etc... for ipot in range(len(istarts)): line = txt[istarts[ipot]+6] n = int(line.split()[0]) print(ipot, n) n_core_states.append(n) elevels = zeros(n) #temp array for energies langmom = zeros(n, dtype=int) #temp array for angular momentum index for icore in range(n): line = txt[istarts[ipot]+7+icore].split() langmom[icore] = int(line[0]) elevels[icore] = float(line[1].replace('D', 'E')) e_core_states.append(elevels) l_core_states.append(langmom) return n_core_states, e_core_states, l_core_states def get_highest_core_state(nstates, energies, lmoments): """Find highest lying core state from list of core states, needed to find and check energy contour""" idx = energies.argmax() lval = lmoments[idx] nquant = sum(lmoments == lval) + lval level_descr = '%i%s'%(nquant, 'spdfgh'[lval]) return lval, energies[idx], level_descr def interpolate_dos(dospath, return_original=False, ): """ interpolation function copied from complexdos3 fortran code Principle of DOS here: Two-point contour integration for DOS in the middle of the two points. The input DOS and energy must be complex. Parameter deltae should be of the order of magnitude of eim:: <-2*deltae-> _ /\ | DOS=(n(1)+n(2))/2 + (n(1)-n(2))*eim/deltae / \ | (1) (2) 2*i*eim=2*i*pi*Kb*Tk / \ | / \ | ------------------------ (Real E axis) :param input: dospath, path where 'complex.dos' file can be found :returns: E_Fermi, numpy array of interpolated dos :note: output units are in Ry! """ from numpy import array, real, imag f = open(dospath+'/complex.dos', 'r') text = f.readline() # dummy readin of header, may be replaced later npot = int(f.readline().split()[0]) iemax = int(f.readline().split()[0]) lmax = int(f.readline().split()[0]) dosnew_all_atoms = [] dos_all_atoms = [] for i1 in range(npot): #print('Reading potential',i1) # Read header (not used) for iheader in range(3): text = f.readline() # extract EF ef = float(f.readline().split()[7]) # some more dummy lines for iheader in range(5,9+1): text = f.readline() # now header is done. start reading DOS # Read dos: (total dos stored at DOS(LMAX+1,IE)) dos_l_cmplx = [] for ie in range(iemax): tmpline = f.readline().replace('(','').replace(')','').replace(',','').split() ez = float(tmpline[0])+1j*float(tmpline[1]) dostmp_complex = [[tmpline[len(tmpline)-2], tmpline[len(tmpline)-1]]] dostmp_complex += [[tmpline[iline], tmpline[iline+1]] for iline in range(2,len(tmpline)-2,2)] dostmp = [ez]+[float(ds[0])+1j*float(ds[1]) for ds in dostmp_complex] dos_l_cmplx.append(dostmp) dos_l_cmplx = array(dos_l_cmplx) dos_l = imag(dos_l_cmplx.copy()) dos_l[:,0] = real(dos_l_cmplx.copy()[:,0]) dos_all_atoms.append(dos_l) # Compute and write out corrected dos at new (middle) energy points: dosnew = [] ez = dos_l_cmplx[:,0] for ie in range(1, iemax-1): deltae = real(ez[ie+1] - ez[ie]) eim = imag(ez[ie]) enew = real(ez[ie]) # Real quantity tmpdos = [enew] for ll in range(1,lmax+3): t = (dos_l_cmplx[ie-1, ll]-dos_l_cmplx[ie+1, ll])*0.5*(0.0+eim*1j)/deltae #print ie+1, ll, dos_l_cmplx[ie, ll], deltae, eim, t, shape(dos_l_cmplx[ie]), lmax #tmpdos.append(dos_l_cmplx[ie, ll] + 0.5*(dos_l_cmplx[ie-1, ll]-dos_l_cmplx[ie+1, ll])*(0.+1j*eim)/deltae) tmpdos.append(dos_l_cmplx[ie, ll]+t) tmpdos = array(tmpdos) # build imaginary part (factor -1/2pi is already included) tmpdos = array([real(tmpdos[0])]+[imag(ds) for ds in tmpdos[1:]]) dosnew.append(tmpdos) # save to big array with all atoms dosnew_all_atoms.append(dosnew) if i1 != npot: text = f.readline() # dummy line dosnew_all_atoms = array(dosnew_all_atoms) dos_all_atoms = array(dos_all_atoms) # close complex.dos file f.close() if return_original: return ef, dos_all_atoms, dosnew_all_atoms else: return ef, dosnew_all_atoms def get_ef_from_potfile(potfile): """ extract fermi energy from potfile """ f = open(potfile) txt = f.readlines() f.close() ef = float(txt[3].split()[1]) return ef PK!ct(( masci_tools/io/io_fleur_bands.py# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # # This file is part of the Masci-tools package. # # (Material science tools) # # # # The code is hosted on GitHub at https://github.com/judftteam/masci-tools # # For further information on the license, see the LICENSE.txt file # # For further information please visit http://www.flapw.de or # # # ############################################################################### """ Io routines for band structure files """ ry_to_ev = 13.6056917253 hartree_to_ev = ry_to_ev * 2. def read_fleur_banddos_hdf(filepath): """ Reads in the banddos.hdf file from the FLEUR code returns a dictionary containing all datasets with multidim numpy arrays and also containing the attributes of the groups :param filepath: path to the banddos.hdf file :return: xcoord, bands, xlabels, band_character, band_char_label, kpoints, weights, rep_cell, cell, positions, atomicnumbers, special_point_pos Expected file content: datasets [u'bravaisMatrix', u'numFoundEigenvals', u'specialPointIndices', u'lLikeCharge', u'positions', u'atomicNumbers', u'coordinates', u'weights', u'reciprocalCell', u'eigenvalues', u'specialPointLabels', u'equivAtomsGroup'] attributes: {u'lastFermiEnergy': array([0.20852455]), u'maxL': array([3], dtype=int32), u'nAtoms': array([2], dtype=int32), u'nSpecialPoints': array([7], dtype=int32), u'nTypes': array([1], dtype=int32), u'neigd': array([19], dtype=int32), u'nkpt': array([100], dtype=int32), u'spins': array([1], dtype=int32), u'version': array([1], dtype=int32)} """ import numpy as np from masci_tools.io.io_hdf5 import read_hdf xcoord, bands, xlabels, band_character, band_char_label = [],[],[],[],[] # read in file datasets, groups, group_attrs = read_hdf(filepath) # correct eigenvalues with Fermi energy fermien_htr = group_attrs.read(u'lastFermiEnergy', None) eig = datasets['eigenvalues'] print(len(eig), len(eig[-1]), len(eig[-1][-1])) bands_tmp = [eig[0].transpose()] if len(eig)==2: # wo spins bands_tmp.append(eig[1].transpose()) for i, spinband in enumerate(bands_tmp): bands_s = [] for j, band in enumerate(spinband): bands_s.append((np.array(band) - fermien_htr)*hartree_to_ev) bands.append(bands_s) print(len(bands)) # get special points nspecial_labels = group_attrs.read(u'nSpecialPoints', [0])[0] if nspecial_labels > 0: special_point_labels = list(datasets.read(u'specialPointLabels', [])) special_point_pos = list(datasets.read(u'specialPointIndices', [])) for i, special_label in enumerate(special_point_labels): label = special_label.rstrip() if label == u'g': label = u'Gamma' special_point_labels[i] = label else: special_point_pos = None # construct kpoint path kpoints = datasets.read('coordinates', None) if kpoints is None: return None rep_cell = datasets['reciprocalCell'] repc = np.array(rep_cell) xc = 0.0 xcoord.append(xc) for i, kpt in enumerate(kpoints[1:]): if nspecial_labels > 0: if i+1 in special_point_pos: index = special_point_pos.index(i+1) xlabels.append([special_point_labels[index], xc]) # get the right length for the path diff = np.matmul(repc,kpoints[i]) - np.matmul(repc,kpt) abst = np.sqrt(diff[0]**2+diff[1]**2+diff[2]**2) xc = xc + abst xcoord.append(xc) band_character = datasets['lLikeCharge'] # for each [kpoint (s,p,d,f), TODO, check because is optiona; output cell = datasets['bravaisMatrix'] positions = datasets['positions'] atomicnumbers = datasets['atomicNumbers'] weights = datasets['weights'] return xcoord, bands, xlabels, band_character, band_char_label, kpoints, weights, rep_cell, cell, positions, atomicnumbers, special_point_pos PK!,ymasci_tools/io/io_hdf5.py# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # # This file is part of the Masci-tools package. # # (Material science tools) # # # # The code is hosted on GitHub at https://github.com/judftteam/masci-tools # # For further information on the license, see the LICENSE.txt file # # For further information please visit http://www.flapw.de or # # # ############################################################################### """ IO routines for hdf """ def read_hdf(filepath): """ Reads in an hdf file and returns its context in a nested dictionary !Only works for files with unique group and dataset names """ import h5py datasets = {} group_attrs = {} groups = [] file_hdf = h5py.File(filepath, 'r') groups = file_hdf.keys() for key, val in file_hdf.iteritems(): for k, v in val.iteritems(): datasets[k] = v.value attr = val.attrs for ke, val in attr.iteritems(): group_attrs[ke] = val file_hdf.close() return datasets, groups, group_attrsPK!Jmasci_tools/io/kkr_params.py#!/usr/bin/env python # -*- coding: utf-8 -*- #use print('message') instead of print 'message' in python 2.7 as well: from __future__ import print_function """ In this module you find the kkrparams class that helps defining the KKR input parameters Also some defaults for the parameters are defined. """ __copyright__ = (u"Copyright (c), 2017, Forschungszentrum Jülich GmbH," "IAS-1/PGI-1, Germany. All rights reserved.") __license__ = "MIT license, see LICENSE.txt file" __version__ = "1.0" __contributors__ = u"Philipp Rüßmann" # This defines the default parameters for KKR used in the aiida plugin: __kkr_default_params__ = {"LMAX": 3, # lmax-cutoff "INS": 1, # use shape corrections (full potential) "KSHAPE": 2, # basically the same information as INS (KSHAPE=2*INS should always hold!) "NSPIN": 2, # spin-polarized calculation (but by default not automatically initialized with external field) "RMAX": 10., # Madelung sum real-space cutoff "GMAX": 100., # Madelung sum reciprocal-space cutoff "RCLUSTZ": 2.3 # size of screening cluster (in alat units) } class kkrparams(object): """ Class for creating and handling the parameter input for a KKR calculation Optional keyword arguments are passed to init and stored in values dictionary. Example usage: params = kkrparams(LMAX=3, BRAVAIS=array([[1,0,0], [0,1,0], [0,0,1]])) Alternatively values can be set afterwards either individually with params.set_value('LMAX', 3) or multiple keys at once with params.set_multiple_values(EMIN=-0.5, EMAX=1) Other useful functions: - print the description of a keyword: params.get_description([key]) where [key] is a string for a keyword in params.values - print a list of mandatory keywords: params.get_all_mandatory() - print a list of keywords that are set including their value: params.get_set_values() Note: KKR-units (e.g. atomic units with energy in Ry, length in a_Bohr) are assumed except for the keys'', '', 'ZPERIODL', and 'ZPERIODR' which should be given in Ang. units! """ def __init__(self, **kwargs): """ Initialize class instance with containing the attribute values that also have a format, mandatory flags (defaults for KKRcode, changed for example via params_type='voronoi' keyword) and a description. """ if 'params_type' in kwargs: self.__params_type = kwargs.pop('params_type') else: #parameter are set for kkr or voronoi code? (changes mandatory flags) self.__params_type = 'kkr' #default value, also possible: 'voronoi', 'kkrimp' valid_types = ['kkr', 'voronoi', 'kkrimp'] if self.__params_type not in valid_types: raise ValueError("params_type can only be one of {} but got {}".format(valid_types, self.__params_type)) # initialize keywords dict if self.__params_type == 'kkrimp': keyw = self._create_keywords_dict_kkrimp(**kwargs) else: keyw = self._create_keywords_dict(**kwargs) #values of keywords: self.values = {} #formatting info self.__format = {} #mandatory flag self._mandatory = {} # description of each key self.__description = {} for key in keyw: self.values[key] = keyw[key][0] self.__format[key] = keyw[key][1] self._mandatory[key] = keyw[key][2] self.__description[key] = keyw[key][3] # update mandatory set for voronoi, kkrimp cases self._update_mandatory() @classmethod def get_KKRcalc_parameter_defaults(self, silent=False): """ set defaults (defined in header of this file) and returns dict, kkrparams_version """ p = kkrparams() for key, val in __kkr_default_params__.items(): p.set_value(key,val,silent=silent) return dict(p.get_set_values()), __version__ def get_dict(self, group=None, subgroup=None): """ Returns values dictionary. Prints values belonging to a certain group only if the 'group' argument is one of the following: 'lattice', 'chemistry', 'accuracy', 'external fields', 'scf cycle', 'other' Additionally the subgroups argument allows to print only a subset of all keys in a certain group. The following subgroups are available: in 'lattice' group: '2D mode', 'shape functions' in 'chemistry' group: 'Atom types', 'Exchange-correlation', 'CPA mode', '2D mode' in 'accuracy' group: 'Valence energy contour', 'Semicore energy contour', 'CPA mode', 'Screening clusters', 'Radial solver', 'Ewald summation', 'LLoyd' """ out_dict = self.values #check for grouping group_searchstrings = {'lattice':'Description of lattice', 'chemistry':'Chemistry', 'external fields':'External fields:', 'accuracy':'Accuracy', 'scf cycle':'Self-consistency control:', 'other':['Running and test options', 'Name of potential and shapefun file']} subgroups_all = {'lattice':['2D mode', 'shape functions'], 'chemistry':['Atom types', 'Exchange-correlation', 'CPA mode', '2D mode'], 'accuracy':['Valence energy contour', 'Semicore energy contour', 'CPA mode', 'Screening clusters', 'Radial solver', 'Ewald summation', 'LLoyd']} if group in ['lattice', 'chemistry', 'accuracy', 'external fields', 'scf cycle', 'other']: print('Returning only values belonging to group %s'%group) tmp_dict = {} for key in out_dict.keys(): desc = self.__description[key] key_in_group = False if group_searchstrings[group] != 'other': if group_searchstrings[group] in desc: key_in_group = True else: if group_searchstrings[group][0] in desc or group_searchstrings[group][1] in desc: key_in_group = True if key_in_group: tmp_dict[key] = self.values[key] #check for subgrouping and overwrite tmp_dict accordingly if group in ['lattice', 'chemistry', 'accuracy']: if subgroup in subgroups_all[group]: print('Restrict keys additionally to subgroup %s'%subgroup) tmp_dict2 = {} for key in tmp_dict.keys(): desc = self.__description[key] key_in_group = False if subgroup in desc: key_in_group = True if key_in_group: tmp_dict2[key] = self.values[key] tmp_dict = tmp_dict2 # overwrite out_dict with tmp_dict out_dict = tmp_dict return out_dict def _get_type_from_string(self, fmtstr): """Helper function of get_type""" if 'f' in fmtstr or 'e' in fmtstr: keytype = float elif 'i' in fmtstr: keytype = int elif 'l' in fmtstr: keytype = bool elif 's' in fmtstr: keytype = str else: print('Error: type of keyvalue not found:', fmtstr) raise TypeError('Type not found for format string: {}'.format(fmtstr)) return keytype def get_type(self, key): """Extract expected type of 'key' from format info""" try: fmtstr = self.__format[key] except KeyError: fmtstr = None if fmtstr is not None: # simple format or complex pattern simplefmt = True if fmtstr.count('%') > 1: simplefmt = False if simplefmt: keytype = self._get_type_from_string(fmtstr) else: fmtlist = fmtstr.replace('\n','').replace(' ','').split('%')[1:] keytype = [] for fmtstr in fmtlist: keytype.append(self._get_type_from_string(fmtstr)) return keytype else: return None def _check_valuetype(self, key): """Consistency check if type of value matches expected type from format info""" # check if entry is numpy array and change to list automatically: try: tmpval = self.values[key].flatten().tolist() except: tmpval = self.values[key] tmptype = type(tmpval) # get type of value if tmptype == list: valtype = [] for val in range(len(tmpval)): valtype.append(type(tmpval[val])) else: valtype = tmptype #print(key, valtype, self.get_type(key)) # check if type matches format info cmptypes = self.get_type(key) success = True if cmptypes is not None: #print(key, type(valtype), valtype, cmptypes) changed_type_automatically = False if valtype == int and cmptypes == float: changed_type_automatically = True self.values[key] = float(self.values[key]) elif type(valtype) == list: for ival in range(len(valtype)): if valtype[ival] == int and cmptypes == float: changed_type_automatically = True self.values[key][ival] = float(self.values[key][ival]) elif valtype != cmptypes and tmpval is not None: success = False print('Error: type of value does not match expected type for ', key, self.values[key], cmptypes) raise TypeError('type of value does not match expected type for key={}; value={}; expected type={}'.format(key, self.values[key], cmptypes)) if changed_type_automatically: print('Warning: filling value of "%s" with integer but expects float. Converting automatically and continue'%key) return success def get_value(self, key): """Gets value of keyword 'key'""" if key not in self.values.keys(): print('Error key ({}) not found in values dict! {}'.format(key, self.values)) raise KeyError else: # deal with special cases of runopt and testopt (lists of codewords) if key in ['RUNOPT', 'TESTOPT'] and self.values[key] is None: return [] else: return self.values[key] def set_value(self, key, value, silent=False): """Sets value of keyword 'key'""" if value is None: if not silent: print('Warning setting value None is not permitted!') print('Use remove_value funciton instead! Ignore keyword {}'.format(key)) else: self.values[key] = value self._check_valuetype(key) def remove_value(self, key): """Removes value of keyword 'key', i.e. resets to None""" self.values[key] = None def set_multiple_values(self, **kwargs): """Set multiple values (in example value1 and value2 of keywords 'key1' and 'key2') given as key1=value1, key2=value2""" for key in kwargs: key2 = key if key not in self.values.keys(): key2 = '<'+key+'>' #print('setting', key2, kwargs[key]) self.set_value(key2, kwargs[key]) def get_set_values(self): """Return a list of all keys/values that are set (i.e. not None)""" set_values = [] added = 0 for key in self.values.keys(): if self.values[key] is not None: set_values.append([key, self.values[key]]) added += 1 if added == 0: print('No values set') return set_values def get_all_mandatory(self): """Return a list of mandatory keys""" self._update_mandatory() mandatory_list = [] for key in self.values.keys(): if self.is_mandatory(key): mandatory_list.append(key) return mandatory_list def is_mandatory(self, key): """Returns mandatory flag (True/False) for keyword 'key'""" return self._mandatory[key] def get_description(self, key): """Returns description of keyword 'key'""" return self.__description[key] def _create_keywords_dict(self, **kwargs): """ Creates KKR inputcard keywords dictionary and fills entry if value is given in **kwargs entries of keyword dictionary are: 'keyword', [value, format, keyword_mandatory, description] where - 'value' can be a single entry or a list of entries - 'format' contains formatting info - 'keyword_mandatory' is a logical stating if keyword needs to be defined to run a calculation - 'description' is a string containing human redable info about the keyword """ default_keywords = dict([# complete list of keywords, detault all that are not mandatory to None # lattice ('ALATBASIS', [None, '%f', True, 'Description of lattice: Length unit in Bohr radii usually conventional lattice parameter']), ('BRAVAIS', [None, '%f %f %f\n%f %f %f\n%f %f %f', True, 'Description of lattice: Bravais vectors in units of [ALATBASIS]']), ('NAEZ', [None, '%i', True, 'Description of lattice: Number of sites in unit cell']), ('', [None, '%f %f %f', True, 'Description of lattice: Positions of sites in unit cell']), ('CARTESIAN', [None, '%l', False, 'Description of lattice: Interpret the basis vector coordinates as reduced (w. respect to bravais) or as cartesian (in lattice constant units)']), ('INTERFACE', [None, '%l', False, 'Description of lattice, 2D mode: needs to be TRUE for 2D calculation']), ('', [None, '%i', False, 'Description of lattice, 2D mode: Number of basis sites forming the half-infinite lattice to the lower (=left) part of the slab.']), ('', [None, '%f %f %f', False, 'Description of lattice, 2D mode: Positions of sites forming the basis sites of the half-infinite lattice to the lower (=left) part of the slab.']), ('ZPERIODL', [None, '%f %f %f', False, 'Description of lattice, 2D mode: Lattice vector describing the periodicity perpendicular to the slab-plane for the half-infinite lattice to the lower (=left) part of the slab (plays the role of the 3rd Bravais vector for this half-infinite lattice). The vectors are periodically repeated by the ZPERIODL vector.']), ('', [None, '%i', False, 'Description of lattice, 2D mode: Number of basis sites forming the half-infinite lattice to the upper (=right) part of the slab.']), ('', [None, '%f %f %f', False, 'Description of lattice, 2D mode: Positions of sites forming the basis sites of the half-infinite lattice to the upper (=right) part of the slab.']), ('ZPERIODR', [None, '%f %f %f', False, 'Description of lattice, 2D mode: Lattice vector describing the periodicity perpendicular to the slab-plane for the half-infinite lattice to the upper (=right) part of the slab (plays the role of the 3rd Bravais vector for this half-infinite lattice). The vectors are periodically repeated by the ZPERIODR vector.']), ('KSHAPE', [None, '%i', False, 'Description of lattice, shape functions: 0 for ASA ([INS]=0), 2 for full potential ([INS]=1)']), ('', [None, '%i', False, 'Description of lattice, shape functions: Indexes which shape function from the shape-function file to use in which atom. Default is that each atom has its own shape function.']), # chemistry ('', [None, '%f', True, 'Chemistry, Atom types: Nuclear charge per atom. Negative value signals to use value read in from the potential file.']), ('NSPIN', [None, '%i', True, 'Chemistry, Atom types: Number of spin directions in potential. Values 1 or 2']), ('KVREL', [None, '%i', False, 'Chemistry, Atom types: Relativistic treatment of valence electrons. Takes values 0 (Schroedinger), 1 (Scalar relativistic), 2 (Dirac ; works only in ASA mode)']), ('', [None, '%f', False, 'Chemistry, Atom types: Spin-orbit coupling scaling per atom. Takes values between 0. (no spin-orbit) and 1. (full spin-orbit). Works only in combination with the Juelich spin orbit solver (runoption NEWSOSOL)']), ('KEXCOR', [None, '%i', False, 'Chemistry, Exchange-correlation: Type of exchange correlation potential. Takes values 0 (LDA, Moruzzi-Janak-Williams), 1 (LDA, von Barth-Hedin), 2 (LDA, Vosko-Wilk-Nussair), 3 (GGA, Perdew-Wang 91), 4 (GGA, PBE), 5 (GGA, PBEsol)']), ('LAMBDA_XC', [None, '%f', False, 'Chemistry, Exchange-correlation: Scale the magnetic part of the xc-potential and energy. Takes values between 0. (fully suppressed magnetisc potential) and 1. (normal magnetic potential).']), ('NAT_LDAU', [None, '%i', False, 'Chemistry, Exchange-correlation: Numer of atoms where LDA+U will be used']), ('LDAU_PARA', [None, '%i %i %f %f %f', False, 'Chemistry, Exchange-correlation: For each atom where LDA+U should be used, the entries are: [atom type] [angular mom. to apply LDA+U] [Ueff] [Jeff] [Eref] where [atom type] is between 1...[NATYP].']), ('KREADLDAU', [None, '%i', False, "Chemistry, Exchange-correlation: Takes values 0 or 1; if [KREADLDAU]=1 then read previously calculated LDA+U matrix elements from file 'ldaupot'."]), ('NATYP', [None, '%i', False, 'Chemistry, CPA mode: Number of atom types; CPA is triggered by setting [NATYP]>[NAEZ].']), ('', [None, '%i', False, 'Chemistry, CPA mode: Takes values 1 < [] < [NAEZ] Assigns the position (given by []) where the atom-dependent read-in potential is situated. E.g., if the 3rd-in-the-row potential should be positioned at the 2nd vector, then the 3rd entry of the list should have the value 2.']), ('', [None, '%f', False, 'Chemistry, CPA mode: Takes values 0. < [] < 1. Assigns the alloy-concentration corresponding to the atom-dependent read-in potential. Together with the variable , assigns the number and concentration of the atom-dependent potentials residing at each site form 1 to [NAEZ]. The sum of concentrations at each site should equal 1.']), ('', [None, '%i', False, 'Chemistry, 2D mode: Controls the type of t-matrix at the lower (=left) half-crystal sites in case of embedding as these are given in the left-decimation file (i.e., changes the order compared to the one in the left-decimation file).']), ('', [None, '%i', False, 'Chemistry, 2D mode: Controls the type of t-matrix at the upper (=right) half-crystal sites in case of embedding as these are given in the right-decimation file (i.e., changes the order compared to the one in the right-decimation file).']), # external fields ('LINIPOL', [None, '%l', False, 'External fields: If TRUE, triggers an external magn. field per atom in the first iteration.']), ('HFIELD', [None, '%f', False, 'External fields: Value of an external magnetic field in the first iteration. Works only with LINIPOL, XINIPOL']), ('XINIPOL', [None, '%i', False, 'External fields: Integer multiplying the HFIELD per atom']), ('VCONST', [None, '%f', False, 'External fields: Constant potential shift in the first iteration.']), # accuracy ('LMAX', [None, '%i', True, 'Accuracy: Angular momentum cutoff']), ('BZDIVIDE', [None, '%i %i %i', False, 'Accuracy: Maximal Brillouin zone mesh. Should not violate symmetry (e.g cubic symmetry implies i1=i2=i3; terragonal symmetry in xy implies i1=i2; i1=i2=i3 is always safe.)']), ('EMIN', [None, '%f', False, 'Accuracy, Valence energy contour: Lower value (in Ryd) for the energy contour']), ('EMAX', [None, '%f', False, 'Accuracy, Valence energy contour: Maximum value (in Ryd) for the DOS calculation Controls also [NPT2] in some cases']), ('TEMPR', [None, '%f', False, 'Accuracy, Valence energy contour: Electronic temperature in K.']), ('NPT1', [None, '%i', False, 'Accuracy, Valence energy contour: Number of energies in the 1st part of the rectangular contour ("going up").']), ('NPT2', [None, '%i', False, 'Accuracy, Valence energy contour: Number of energies in the 2nd part of the rectangular contour ("going right").']), ('NPT3', [None, '%i', False, 'Accuracy, Valence energy contour: Number of energies in the 3rd part of the rectangular contour (Fermi smearing part).']), ('NPOL', [None, '%i', False, 'Accuracy, Valence energy contour: Number of Matsubara poles For DOS calculations, set [NPOL]=0']), ('EBOTSEMI', [None, '%f', False, 'Accuracy, Semicore energy contour: Bottom of semicore contour in Ryd.']), ('EMUSEMI', [None, '%f', False, 'Accuracy, Semicore energy contour: Top of semicore contour in Ryd.']), ('TKSEMI', [None, '%f', False, 'Accuracy, Semicore energy contour: "Temperature" in K controlling height of semicore contour.']), ('NPOLSEMI', [None, '%i', False, 'Accuracy, Semicore energy contour: Control of height of semicore contour: Im z = (2 * [NPOLSEMI] * pi * kB * [TKSEMI] ) with kB=0.6333659E-5']), ('N1SEMI', [None, '%i', False, 'Accuracy, Semicore energy contour: Number of energies in first part of semicore contour ("going up").']), ('N2SEMI', [None, '%i', False, 'Accuracy, Semicore energy contour: Number of energies in second part of semicore contour ("going right").']), ('N3SEMI', [None, '%i', False, 'Accuracy, Semicore energy contour: Number of energies in third part of semicore contour ("going down").']), ('FSEMICORE', [None, '%f', False, 'Accuracy, Semicore energy contour: Initial normalization factor for semicore states (approx. 1.).']), ('CPAINFO', [None, '%f %i', False, 'Accuracy, CPA mode: CPA-error max. tolerance and max. number of CPA-cycle iterations.']), ('RCLUSTZ', [None, '%f', False, 'Accuracy, Screening clusters: Radius of screening clusters in units of [ALATBASIS], default is 11 Bohr radii.']), ('RCLUSTXY', [None, '%f', False, 'Accuracy, Screening clusters: If [RCLUSTXY] does not equal [RCLUSTZ] then cylindrical clusters are created with radius [RCLUSTXY] and height [RCLUSTZ].']), ('', [None, '%f', False, 'Accuracy, Screening clusters: Muffin tin radius in Bohr radii for each site forming screening clusters. Negative value signals automatic calculation by the code.']), ('NLEFTHOS', [None, '%i', False, 'Accuracy, Screening clusters 2D mode: The vectors [] are repeated i=1,...,[NLEFTHOS] times, shifted by i*[ZPERIODL], for the later formation of screening clusters.']), ('', [None, '%f', False, 'Accuracy, Screening clusters 2D mode: Muffin-tin radius in Bohr radii for each site forming screening clusters in the lower (=left) half-crystal. Negative value signals automatic calculation by the code.']), ('NRIGHTHO', [None, '%i', False, 'Accuracy, Screening clusters 2D mode: The vectors [] are repeated i=1,...,[NRIGHTHO] times, shifted by i*[ZPERIODR], for the later formation of screening clusters.']), ('', [None, '%f', False, 'Accuracy, Screening clusters 2D mode: Muffin-tin radius in Bohr radii for each site forming screening clusters in the upper (=right) half-crystal. Negative value signals automatic calculation by the code.']), ('INS', [None, '%i', False, 'Accuracy, Radial solver: Takes values 0 for ASA and 1 for full potential Must be 0 for Munich Dirac solver ([KREL]=2)']), ('ICST', [None, '%i', False, 'Accuracy, Radial solver: Number of iterations in the radial solver']), ('R_LOG', [None, '%f', False, 'Accuracy, Radial solver: Radius up to which log-rule is used for interval width. Used in conjunction with runopt NEWSOSOL']), ('NPAN_LOG', [None, '%i', False, 'Accuracy, Radial solver: Number of intervals from nucleus to [R_LOG] Used in conjunction with runopt NEWSOSOL']), ('NPAN_EQ', [None, '%i', False, 'Accuracy, Radial solver: Number of intervals from [R_LOG] to muffin-tin radius Used in conjunction with runopt NEWSOSOL']), ('NCHEB', [None, '%i', False, 'Accuracy, Radial solver: Number of Chebyshev polynomials per interval Used in conjunction with runopt NEWSOSOL']), ('', [None, '%f', False, 'Accuracy, Radial solver: Full potential limit per atom (in Bohr radii); at points closer to the nucleus, the potential is assumed spherical. Negative values indicate to use values from potential file. Values larger than the muffin tin indicate to use the muffin tin radius.']), ('RMAX', [None, '%f', True, 'Accuracy, Ewald summation for Madelung potential: Max. radius in [ALATBASIS] for real space Ewald sum']), ('GMAX', [None, '%f', True, 'Accuracy, Ewald summation for Madelung potential: Max. radius in 2*pi/[ALATBASIS] for reciprocal space Ewald sum']), ('', [None, '%i', False, "Accuracy, LLoyd's formula: Set to 1 in order to use Lloyd's formula"]), ('', [None, '(%f, %f)', False, "Accuracy, LLoyd's formula: Energy difference for derivative calculation in Lloyd's formula"]), ('', [None, '%e', False, 'Accuracy, Virtual atoms: For distance between scattering-centers smaller than [], free GF is set to zero. Units are Bohr radii.']), ('', [None, '%f', False, 'Accuracy: Muffin tin radium in Bohr radii for each atom site. This sets the value of RMT used internally in the KKRcode. Needs to be smaller than the touching RMT of the cells. In particular for structure relaxations this should be kept constant.']), # scf cycle ('NSTEPS', [None, '%i', False, 'Self-consistency control: Max. number of self-consistency iterations. Is reset to 1 in several cases that require only 1 iteration (DOS, Jij, write out GF).']), ('IMIX', [None, '%i', False, "Self-consistency control: Mixing scheme for potential. 0 means straignt (linear) mixing, 3 means Broyden's 1st method, 4 means Broyden's 2nd method, 5 means Anderson's method"]), ('STRMIX', [None, '%f', False, 'Self-consistency control: Linear mixing parameter Set to 0. if [NPOL]=0']), ('ITDBRY', [None, '%i', False, 'Self-consistency control: how many iterations to keep in the Broyden/Anderson mixing scheme.']), ('FCM', [None, '%f', False, 'Self-consistency control: Factor for increased linear mixing of magnetic part of potential compared to non-magnetic part.']), ('BRYMIX', [None, '%f', False, 'Self-consistency control: Parameter for Broyden mixing.']), ('QBOUND', [None, '%e', False, 'Self-consistency control: Lower limit of rms-error in potential to stop iterations.']), #code options ('RUNOPT', [None, '%s%s%s%s%s%s%s%s', False, 'Running and test options: 8-character keywords in a row without spaces between them']), ('TESTOPT', [None, '%s%s%s%s%s%s%s%s\n%s%s%s%s%s%s%s%s', False, 'Running and test options: optional 8-character keywords in a row without spaces between them plus a secod row of the same.']), #file names ('FILES', [None, '%s', False, 'Name of potential and shapefun file (list of two strings, empty string will set back to default of the one file that is supposed to be changed)']), # special options ('JIJRAD', [None, '%f', False, 'Radius in alat which defines the cutoff for calcultion of Jij pairs']), ('JIJRADXY', [None, '%f', False, 'use a cylindical cluster in which Jij pairs are searched for']), ('JIJSITEI', [None, '%i', False, 'allow for the selection of specific sites in i in the unit cell, which should be considered in the calculation (default: all sites)']), ('JIJSITEJ', [None, '%i', False, 'allow for the selection of specific sites in j in the unit cell, which should be considered in the calculation (default: all sites)']) ]) for key in kwargs: key2 = key if key not in default_keywords.keys(): key2 = '<'+key+'>' if self.__params_type=='kkrimp': if key=='KEXCORE': key2 = 'XC' if key=='R_LOG': key2 = 'RADIUS_LOGPANELS' if key=='STRMIX': key2 = 'MIXFAC' if key=='RUNOPT': key2 = 'RUNFLAG' if key=='TESTOPT': key2 = 'TESTFLAG' if key=='NSTEPS': key2 = 'SCFSTEPS' default_keywords[key2][0] = kwargs[key] return default_keywords def _update_mandatory(self): """Check if mandatory flags need to be updated if certain keywords are set""" # initialize all mandatory flags to False and update list afterwards for key in self.values.keys(): self._mandatory[key] = False runopts = [] if self.values.get('RUNOPT', None) is not None: for runopt in self.values['RUNOPT']: runopts.append(runopt.strip()) #For a KKR calculation these keywords are always mandatory: mandatory_list = ['ALATBASIS', 'BRAVAIS', 'NAEZ', '', 'NSPIN', 'LMAX', 'RMAX', 'GMAX', ''] if self.values.get('NPOL', None) is not None and self.values['NPOL'] != 0: mandatory_list += ['EMIN'] #Mandatory in 2D if self.values.get('INTERFACE', None): mandatory_list += ['', '', 'ZPERIODL', '', '', 'ZPERIODR'] #Mandatory in LDA+U if 'NAT_LDAU' in self.values.keys() and 'LDAU' in runopts: mandatory_list += ['NAT_LDAU', 'LDAU_PARA'] #Mandatory in CPA if self.values.get('NATYP', None) is not None and self.values['NATYP'] > self.values['NAEZ']: mandatory_list += ['NATYP', '', ''] #Mandatory in SEMICORE if 'EBOTSEMI' in self.values.keys() and 'SEMICORE' in runopts: mandatory_list += ['EBOTSEMI', 'EMUSEMI', 'TKSEMI', 'NPOLSEMI', 'N1SEMI', 'N2SEMI', 'N3SEMI', 'FSEMICORE'] if self.values['INS'] == 1 and 'WRITEALL' not in runopts: mandatory_list += [''] for key in mandatory_list: self._mandatory[key] = True # overwrite if mandatory list needs to be changed (determinded from value of self.__params_type): if self.__params_type == 'voronoi': self._update_mandatory_voronoi() if self.__params_type == 'kkrimp': self._update_mandatory_kkrimp() def _check_mandatory(self): """Check if all mandatory keywords are set""" self._update_mandatory() for key in self.values.keys(): if self._mandatory[key] and self.values[key] is None: print('Error not all mandatory keys are set!') set_of_mandatory = set(self.get_all_mandatory()) set_of_keys = set([key[0] for key in self.get_set_values()]) print(set_of_mandatory-set_of_keys, 'missing') raise ValueError("Missing mandatory key(s): {}".format(set_of_mandatory-set_of_keys)) def _check_array_consistency(self): """Check all keys in __listargs if they match their specification (mostly 1D array, except for special cases e.g. )""" from numpy import array, ndarray vec3_entries = ['', '', '', 'ZPERIODL', 'ZPERIODR'] #success = [True] for key in self.__listargs.keys(): if self.values[key] is not None: tmpsuccess = True #print('checking', key, self.values[key], self.__listargs[key]) if type(self.values[key]) not in [list, ndarray]: self.values[key] = array([self.values[key]]) cmpdims = (self.__listargs[key], ) if key in vec3_entries: cmpdims = (self.__listargs[key], 3) # automatically convert if naez==1 and only 1D array is given if self.__listargs[key] == 1 and len(array(self.values[key]).shape) == 1 and key not in ['ZPERIODL', 'ZPERIODR']: print('Warning: expected 2D array for %s but got 1D array, converting automatically'%key) self.values[key] = array([self.values[key]]) tmpdims = array(self.values[key]).shape if tmpdims[0] != cmpdims[0]: tmpsuccess = False if len(tmpdims)==2: if tmpdims[1] != cmpdims[1]: tmpsuccess = False #success.append(tmpsuccess) if not tmpsuccess: print('check consistency:', key, self.values[key], cmpdims, tmpdims, tmpsuccess) raise TypeError('Error: array input not consistent for key {}'.format(key)) def _check_input_consistency(self, set_lists_only=False): """Check consistency of input, to be done before wrinting to inputcard""" from numpy import array # first check if all mandatory values are there if not set_lists_only: self._check_mandatory() # lists of array arguments if self.__params_type != 'kkrimp': keywords = self.values naez = keywords['NAEZ'] if keywords['NATYP'] is not None: natyp = keywords['NATYP'] else: natyp = keywords['NAEZ'] if keywords[''] is not None: nlbasis = keywords[''] else: nlbasis = 1 if keywords[''] is not None: nrbasis = keywords[''] else: nrbasis = 1 listargs = dict([['', naez], ['', nlbasis], ['', nrbasis], ['', natyp], ['', natyp], ['', natyp], ['', natyp], ['', natyp], ['', nlbasis], ['', nrbasis], ['XINIPOL', natyp], ['', natyp], ['', nlbasis], ['', nrbasis], ['', natyp], ['BZDIVIDE', 3], ['', nrbasis], ['ZPERIODL', 3], ['', nrbasis], ['ZPERIODR', 3], ['LDAU_PARA', 5], ['CPAINFO', 2], ['', 2], ['FILES', 2], ['', natyp]]) # deal with special stuff for voronoi: if self.__params_type == 'voronoi': listargs[''] = natyp self.update_to_voronoi() special_formatting = ['BRAVAIS', 'RUNOPT', 'TESTOPT', 'FILES'] else: special_formatting = ['RUNFLAG', 'TESTFLAG'] listargs = dict([['HFIELD', 2]]) self.__special_formatting = special_formatting self.__listargs = listargs # ruturn after setting __special_formatting and __listargs lists if set_lists_only: return # check for consistency of array arguments self._check_array_consistency() if self.__params_type != 'kkrimp': # some special checks bulkmode = False set_values = [key[0] for key in self.get_set_values()] if 'INTERFACE' not in set_values or self.values['INTERFACE']: bulkmode = True bravais = array(self.values['BRAVAIS']) if bulkmode and sum(bravais[2]**2)==0: print("Error: 'BRAVAIS' matches 2D calculation but 'INTERFACE' is not set to True!") raise ValueError # check if KSHAPE and INS are consistent and add missing values automatically # WARNING: KSHAPE should be 2*INS !!! if 'INS' not in set_values and 'KSHAPE' in set_values: self.set_value('INS', self.get_value('KSHAPE')/2) print("setting INS automatically with KSHAPE value ({})".format(self.get_value('KSHAPE')/2)) elif 'INS' in set_values and 'KSHAPE' not in set_values: self.set_value('KSHAPE', self.get_value('INS')*2) print("setting KSHAPE automatically with INS value ({})".format(self.get_value('INS')*2)) elif 'INS' in set_values and 'KSHAPE' in set_values: ins = self.get_value('INS') kshape = self.get_value('KSHAPE') if (ins!=0 and kshape==0) or (ins==0 and kshape!=0): print("Error: values of 'INS' and 'KSHAPE' are both found but are inconsistent (should be 0/0 or 1/2)") raise ValueError('INS,KSHAPE mismatch') def fill_keywords_to_inputfile(self, is_voro_calc=False, output='inputcard'): """ Fill new inputcard with keywords/values automatically check for input consistency if is_voro_calc==True change mandatory list to match voronoi code, default is KKRcode """ from numpy import array # first check input consistency if is_voro_calc: self.__params_type = 'voronoi' # check for inconsistencies in input before writing file self._check_input_consistency() #rename for easy reference keywords = self.values keyfmts = self.__format if self.__params_type != 'kkrimp': sorted_keylist = [#run/testopts 'RUNOPT', 'TESTOPT', #lattice: 'ALATBASIS', 'BRAVAIS', 'NAEZ', 'CARTESIAN', '', 'INTERFACE', '', '', 'ZPERIODL', '', '', 'ZPERIODR', 'KSHAPE', '', # chemistry 'NSPIN', 'KVREL', 'KEXCOR', 'LAMBDA_XC', 'NAT_LDAU', 'LDAU_PARA', 'KREADLDAU', '', '', 'NATYP', '', '', '', '', # external fields 'LINIPOL', 'HFIELD', 'XINIPOL', 'VCONST', # accuracy 'LMAX', 'BZDIVIDE', 'EMIN', 'EMAX', 'TEMPR', 'NPT1', 'NPT2', 'NPT3', 'NPOL', 'EBOTSEMI', 'EMUSEMI', 'TKSEMI', 'NPOLSEMI', 'N1SEMI', 'N2SEMI', 'N3SEMI', 'FSEMICORE', 'CPAINFO', 'RCLUSTZ', 'RCLUSTXY', '', 'NLEFTHOS', '', 'NRIGHTHO', '', 'INS', 'ICST', 'R_LOG', 'NPAN_LOG', 'NPAN_EQ', 'NCHEB', '', 'RMAX', 'GMAX', '', '', '', # scf cycle 'NSTEPS', 'IMIX', 'STRMIX', 'ITDBRY', 'FCM', 'BRYMIX', 'QBOUND', #file names 'FILES'] else: sorted_keylist = ['RUNFLAG', 'TESTFLAG', 'INS', 'KVREL', 'NSPIN', 'SCFSTEPS', 'IMIX', 'ITDBRY', 'MIXFAC', 'BRYMIX', 'QBOUND', 'XC', 'ICST', 'SPINORBIT', 'NCOLL', 'NPAN_LOGPANELFAC', 'RADIUS_LOGPANELS', 'RADIUS_MIN', 'NPAN_LOG', 'NPAN_EQ', 'NCHEB', 'HFIELD', 'CALCORBITALMOMENT', 'CALCFORCE', 'CALCJIJMAT'] #add everything that was forgotten in sorted_keylist above for key in keywords.keys(): if key not in sorted_keylist: sorted_keylist += [key] # ensure high enough precision in inputcard writeout for key in keyfmts.keys(): keyfmts[key] = keyfmts[key].replace('%f', '%21.14f') # write all set keys to file tmpl = '' for key in sorted_keylist: if keywords[key] is not None: #print(key) if (not key in self.__listargs.keys()) and (not key in self.__special_formatting): tmpfmt = (keyfmts[key]).replace('%l', '%s') try: repltxt = tmpfmt%(keywords[key]) except: #print(key, tmpfmt, keywords[key]) repltxt = '' for i in range(len(tmpfmt)): repltxt += ' ' + tmpfmt[i]%(keywords[key][i]) tmpl += '%s= %s\n'%(key, repltxt) elif key == 'BRAVAIS': self.values[key] = array(self.values[key]) tmpl += ('BRAVAIS\n'+self.__format[key]+'\n')%(self.values[key][0, 0], self.values[key][0, 1], self.values[key][0, 2], self.values[key][1, 0], self.values[key][1, 1], self.values[key][1, 2], self.values[key][2, 0], self.values[key][2, 1], self.values[key][2, 2]) elif key == 'RUNOPT': runops = keywords[key] tmpl += 'RUNOPT\n' for iop in range(len(runops)): repltxt = runops[iop] nblanks = 8 - len(repltxt) if nblanks < 0: print('WARNING for replacement of RUNOPTION %s: too long?'%repltxt) print('RUNOPT %s is ignored and was not set!'%repltxt) else: repltxt = repltxt+' '*nblanks tmpl += repltxt tmpl += '\n' elif key == 'TESTOPT': testops = keywords[key] tmpl += 'TESTOPT\n' for iop in range(len(testops)): repltxt = testops[iop] nblanks = 8 - len(repltxt) if nblanks < 0: print('WARNING for replacement of TESTOPTION %s: too long?'%repltxt) print('TESTOPT %s is ignored and was not set!'%repltxt) else: repltxt = repltxt+' '*nblanks tmpl += repltxt if iop==8: tmpl += '\n' tmpl += '\n' elif key == 'XINIPOL': tmpl += '%s='%key for ival in range(len(self.values[key])): tmpl += (' %s'%self.__format[key])%self.values[key][ival] tmpl += '\n' elif key == 'FILES': files_changed = 0 if self.values[key][0]=='': self.values[key][0]='potential' else: files_changed += 1 if self.values[key][1]=='': self.values[key][1]='shapefun' else: files_changed += 1 if files_changed>0: print('Warning: Changing file name of potential file to "%s" and of shapefunction file to "%s"'%(self.values[key][0], self.values[key][1])) tmpl += 'FILES\n' tmpl += '\n' tmpl += '%s\n'%self.values[key][0] tmpl += '\n' tmpl += '%s\n'%self.values[key][1] tmpl += '\n' elif self.__params_type == 'kkrimp' and key == 'RUNFLAG' or key == 'TESTFLAG': # for kkrimp ops = keywords[key] tmpl += key+'=' for iop in range(len(ops)): repltxt = ops[iop] tmpl += ' ' + repltxt tmpl += '\n' elif key in self.__listargs.keys(): if key in ['', '', '']: # RBASIS needs special formatting since three numbers are filled per line tmpl += '%s\n'%key for ival in range(self.__listargs[key]): tmpl += (self.__format[key]+'\n')%(self.values[key][ival][0], self.values[key][ival][1], self.values[key][ival][2]) elif key in ['CPAINFO', '']: tmpl += '%s= '%key tmpl += (self.__format[key]+'\n')%(self.values[key][0], self.values[key][1]) elif key in ['BZDIVIDE', 'ZPERIODL', 'ZPERIODR']: tmpl += '%s= '%key tmpl += (self.__format[key]+'\n')%(self.values[key][0], self.values[key][1], self.values[key][2]) elif key in ['LDAU_PARA']: tmpl += '%s= '%key tmpl += (self.__format[key]+'\n')%(self.values[key][0], self.values[key][1], self.values[key][2], self.values[key][3], self.values[key][4]) elif self.__params_type == 'kkrimp' and key in ['HFIELD']: # for kkrimp tmpl += '%s= '%key tmpl += (self.__format[key]+'\n')%(self.values[key][0], self.values[key][1]) else: #print(key, self.__listargs[key], len(self.values[key])) tmpl += '%s\n'%key for ival in range(self.__listargs[key]): tmpl += (self.__format[key]+'\n')%(self.values[key][ival]) else: print('Error trying to write keyword %s but writing failed!'%key) raise ValueError # to make inputcard more readable insert some blank lines after certain keys if self.__params_type == 'kkrimp': breaklines = ['TESTFLAG', 'NSPIN', 'QBOUND', 'NCHEB', 'HFIELD'] else: breaklines = ['TESTOPT', 'CARTESIAN', '', 'ZPERIODL', 'ZPERIODR', '', 'KREADLDAU', '', '', '', '', 'VCONST', 'BZDIVIDE', 'FSEMICORE', 'CPAINFO', 'RCLUSTXY', '', '', 'ICST', '', 'GMAX', '', 'QBOUND'] if key in breaklines: tmpl += "\n" # finally write to file open(output, 'w').write(tmpl) def read_keywords_from_inputcard(self, inputcard='inputcard'): """ Read list of keywords from inputcard and extract values to keywords dict :example usage: p = kkrparams(); p.read_keywords_from_inputcard('inputcard') :note: converts '', '', 'ZPERIODL', and 'ZPERIODR' automatically to Ang. units! """ from numpy import shape, array from masci_tools.io.common_functions import get_aBohr2Ang # some print statements with debug info debug = False if debug: print('start reading {}'.format(inputcard)) txt = open(inputcard, 'r').readlines() keywords = self.values keyfmts = self.__format #TODO loop over known keywords and fill with values found in inputcard # first read array dimensions read_first = ['NAEZ', 'NATYP', '', ''] read_already = [] for key in read_first: valtxt = self._find_value(key, txt, debug=debug) if valtxt is None: # try to read key without '<', '>' valtxt = self._find_value(key.replace('<','').replace('>',''), txt, debug=debug) # now set value in kkrparams if valtxt is not None: value = self.get_type(key)(valtxt) self.set_value(key, value) read_already.append(key) # then set self.__special_formatting and self.__listargs in _check_input_consistency # needs NAEZ, NATYP, NLBASIS, NRBASIS to be set to get array dimensions correct self._check_input_consistency(set_lists_only=True) # try to read keywords from inputcard and fill self.values for key in keywords: if key not in read_already: item, num = 1, 1 # starting column and number of columns that are read in if keyfmts[key].count('%')>1: num = keyfmts[key].count('%') if key not in self.__special_formatting: # determine if more than one line is read in if key in self.__listargs and key not in ['ZPERIODL', 'ZPERIODR', 'BZDIVIDE']: lines = range(1,self.__listargs[key]+1) else: lines = [1] else: # special formatting keys if key=='RUNOPT': lines = [1] num = 8 keyfmts[key] = '%s%s%s%s%s%s%s%s' elif key=='TESTOPT': lines = [1, 2] num = 8 keyfmts[key] = '%s%s%s%s%s%s%s%s' elif key=='BRAVAIS': lines = [1, 2, 3] num = 3 keyfmts[key] = '%f %f %f' elif key=='BZDIVIDE': lines = [1] num = 3 keyfmts[key] = '%f' elif key=='FILES': lines = [2, 4] num = 1 keyfmts[key] = '%s' # read in all lines for this key values = [] for iline in lines: valtxt = self._find_value(key, txt, iline, item, num, debug=debug) if valtxt is not None: # first deal with run and testopts (needs to spearate keys) if key=='RUNOPT' or key=='TESTOPT': if type(valtxt) != list: valtxt = [valtxt] valtxt_tmp = [] for itmp in valtxt: if len(itmp)>8: Nsplitoff = int(len(itmp)/8) for ii in range(Nsplitoff): itmp_splitoff = itmp[ii*8:(ii+1)*8] valtxt_tmp.append(itmp_splitoff) itmp_splitoff = itmp[Nsplitoff*8:] valtxt_tmp.append(itmp_splitoff) else: valtxt_tmp.append(itmp) valtxt =valtxt_tmp # then continue with valtxt if type(valtxt)==list: tmp = [] for itmp in range(len(valtxt)): tmptype = self.get_type(key)[itmp] if tmptype==float and ('d' in valtxt[itmp] or 'D' in valtxt[itmp]): valtxt[itmp] = valtxt[itmp].replace('d', 'e').replace('D','e') tmp.append(tmptype(valtxt[itmp])) else: tmptype = self.get_type(key) if tmptype==float and ('d' in valtxt or 'D' in valtxt): valtxt = valtxt.replace('d', 'e').replace('D','e') if tmptype==bool: if valtxt.upper() in ['F', 'FALSE', '.FALSE.', 'NO', '0']: valtxt = "" # only empty string evaluates to False!!! else: valtxt = "True" tmp = tmptype(valtxt) values.append(tmp) if len(values)==1: values = values[0] if key=='TESTOPT': # flatten list if shape(values)[0]==2 and type(values[0])==list: tmp = [] for itmp in values: for ii in itmp: tmp.append(ii) values = tmp # finally set values in kkrparams object if values != []: self.set_value(key, values) # finally check if some input of the old style was given and read it in natyp = self.get_value('NATYP') if natyp is None: natyp = self.get_value('NAEZ') # look for old RBASIS input style if self.get_value('') is None: rbasis = [] for iatom in range(natyp): rbasis.append([float(i) for i in self._find_value('RBASIS', txt, 1+iatom, 1, 3, debug=debug)]) self.set_value('', rbasis) # look for old atominfo input style atominfo_c = self._find_value('ATOMINFOC', txt, 2, debug=debug) if atominfo_c is None: atominfo_c = False else: atominfo_c = True atominfo = self._find_value('ATOMINFO', txt, 2, debug=debug) if atominfo is None: atominfo = False else: atominfo = True tmp = [] if atominfo_c: for iatom in range(natyp): tmp.append(self._find_value('ATOMINFOC', txt, 2+iatom, 1, 14, debug=debug)) elif atominfo: for iatom in range(natyp): tmp.append(self._find_value('ATOMINFO', txt, 2+iatom, 1, 12, debug=debug)) if atominfo_c or atominfo: tmp = array(tmp) cls_list = [int(i) for i in tmp[:,6]] self.set_multiple_values(ZATOM=[float(i) for i in tmp[:,0]], SHAPE=[int(i) for i in tmp[:,8]], RMTREF=[float(i) for i in tmp[:,11]]) if atominfo_c: self.set_value('SITE', [int(i) for i in tmp[:,12]]) self.set_value('', [float(i) for i in tmp[:,13]]) else: cls_list = range(1, natyp+1) # look for old left/right basis input style if self.get_value('INTERFACE'): leftbasis = self._find_value('LEFTBASIS', txt, debug=debug) if leftbasis is None: leftbasis = False else: leftbasis = True nlbasis = self.get_value('') rightbasis = self._find_value('RIGHBASIS', txt, debug=debug) # RIGHBASIS is no typo!! if rightbasis is None: rightbasis = False else: rightbasis = True nrbasis = self.get_value('') if leftbasis: tmp = [] for iatom in range(nlbasis): tmp.append(self._find_value('LEFTBASIS', txt, 1+iatom, 1, 5, debug=debug)) tmp = array(tmp) self.set_multiple_values(RBLEFT=[[float(i[j]) for j in range(3)] for i in tmp[:,0:3]], KAOEZL=[int(i) for i in tmp[:,3]]) tmp2 = [] for icls in tmp[:,3]: rmtref = self.get_value('')[cls_list.index(int(icls))] tmp2.append(rmtref) self.set_value('', tmp2) if rightbasis: tmp = [] for iatom in range(nrbasis): tmp.append(self._find_value('RIGHBASIS', txt, 1+iatom, 1, 5, debug=debug)) tmp = array(tmp) self.set_multiple_values(RBRIGHT=[[float(i[j]) for j in range(3)] for i in tmp[:,0:3]], KAOEZR=[int(i) for i in tmp[:,3]]) tmp2 = [] for icls in tmp[:,3]: rmtref = self.get_value('')[cls_list.index(int(icls))] tmp2.append(rmtref) self.set_value('', tmp2) # convert RBLEFT etc. from alat units to Ang. units (this is assumed in generate_inputcard) rbl = self.get_value('') rbr = self.get_value('') zper_l = self.get_value('ZPERIODL') zper_r = self.get_value('ZPERIODR') alat2ang = self.get_value('ALATBASIS') * get_aBohr2Ang() if rbl is not None: self.set_value('', array(rbl)*alat2ang) if rbr is not None: self.set_value('', array(rbr)*alat2ang) if zper_l is not None: self.set_value('ZPERIODL', array(zper_l)*alat2ang) if zper_r is not None: self.set_value('ZPERIODR', array(zper_r)*alat2ang) if debug: print('extracted parameters: {}'.format(self.get_set_values())) def _find_value(self, charkey, txt, line=1, item=1, num=1, debug=False): """ Search charkey in txt and return value string parameter, input :: charkey string that is search in txt parameter, input :: txt text that is searched (output of readlines) parameter, input, optional :: line index in which line to start reading after key was found parameter, input, optional :: item index which column is read parameter, input, optional :: num number of column that are read returns :: valtxt string or list of strings depending on num setting """ if debug: print('find_value: {}'.format(charkey)) try: iline = [ii for ii in range(len(txt)) if charkey in txt[ii]][0] except IndexError: iline = None if iline is not None: txtline = txt[iline] chkeq = charkey+'=' if chkeq in txtline: valtxt = txtline.split(chkeq)[1].split()[item-1:item-1+num] else: nextline = txt[iline+line] startpos = txtline.index(charkey) valtxt = nextline[startpos:].split()[item-1:item-1+num] if debug: print('find_value found {}'.format(valtxt)) if num == 1: return valtxt[0] else: return valtxt else: return None # redefine _update_mandatory for voronoi code def _update_mandatory_voronoi(self): """Change mandatory flags to match requirements of voronoi code""" # initialize all mandatory flags to False and update list afterwards for key in self.values.keys(): self._mandatory[key] = False runopts = [] if self.values['RUNOPT'] is not None: for runopt in self.values['RUNOPT']: runopts.append(runopt.strip()) #For a KKR calculation these keywords are always mandatory: mandatory_list = ['ALATBASIS', 'BRAVAIS', 'NAEZ', '', 'NSPIN', 'LMAX', 'RCLUSTZ', ''] #Mandatory in 2D if self.values['INTERFACE']: mandatory_list += ['', '', 'ZPERIODL', '', '', 'ZPERIODR'] #Mandatory in CPA if self.values['NATYP'] is not None and self.values['NATYP'] > self.values['NAEZ']: mandatory_list += ['NATYP', '', ''] for key in mandatory_list: self._mandatory[key] = True # redefine _update_mandatory for kkrim code def _update_mandatory_kkrimp(self): """Change mandatory flags to match requirements of kkrimp code""" # initialize all mandatory flags to False and update list afterwards for key in self.values.keys(): self._mandatory[key] = False runopts = [] if self.values.get('RUNOPT', None) is not None: for runopt in self.values['RUNOPT']: runopts.append(runopt.strip()) #For a KKR calculation these keywords are always mandatory: mandatory_list = [] for key in mandatory_list: self._mandatory[key] = True def get_missing_keys(self, use_aiida=False): """Find list of mandatory keys that are not yet set""" setlist = dict(self.get_set_values()).keys() manlist = self.get_all_mandatory() missing = [] autoset_list = ['BRAVAIS', '', '', 'ALATBASIS', 'NAEZ', '', 'EMIN', 'RCLUSTZ'] if self.__params_type == 'voronoi': autoset_list = ['BRAVAIS', '', '', 'ALATBASIS', 'NAEZ'] for key in manlist: if key not in setlist: if not use_aiida: missing.append(key) else: if key not in autoset_list: missing.append(key) return missing def update_to_voronoi(self): """ Update parameter settings to match voronoi specification. Sets self.__params_type and calls _update_mandatory_voronoi() """ self.__params_type = 'voronoi' self._update_mandatory_voronoi() def update_to_kkrimp(self): """ Update parameter settings to match kkrimp specification. Sets self.__params_type and calls _update_mandatory_kkrimp() """ self.__params_type = 'kkrimp' self._update_mandatory_kkrimp() def _create_keywords_dict_kkrimp(self, **kwargs): """ Like create_keywords_dict but for changed keys of impurity code """ default_keywords = dict([# complete list of keywords, detault all that are not mandatory to None # chemistry ('NSPIN', [None, '%i', False, 'Chemistry, Atom types: Number of spin directions in potential. Values 1 or 2']), ('KVREL', [None, '%i', False, 'Chemistry, Atom types: Relativistic treatment of valence electrons. Takes values 0 (Schroedinger), 1 (Scalar relativistic), 2 (Dirac ; works only in ASA mode)']), ('XC', [None, '%s', False, 'Chemistry, Exchange-correlation: Type of exchange correlation potential. Takes values 0 (LDA, Moruzzi-Janak-Williams), 1 (LDA, von Barth-Hedin), 2 (LDA, Vosko-Wilk-Nussair), 3 (GGA, Perdew-Wang 91), 4 (GGA, PBE), 5 (GGA, PBEsol)']), # external fields ('HFIELD', [None, '%f %i', False, 'External fields: Value of an external magnetic field in the first iteration. Works only with LINIPOL, XINIPOL']), # accuracy ('INS', [None, '%i', False, 'Accuracy, Radial solver: Takes values 0 for ASA and 1 for full potential Must be 0 for Munich Dirac solver ([KREL]=2)']), ('ICST', [None, '%i', False, 'Accuracy, Radial solver: Number of iterations in the radial solver']), ('RADIUS_LOGPANELS', [None, '%f', False, 'Accuracy, Radial solver: Radius up to which log-rule is used for interval width. Used in conjunction with runopt NEWSOSOL']), ('NPAN_LOG', [None, '%i', False, 'Accuracy, Radial solver: Number of intervals from nucleus to [R_LOG] Used in conjunction with runopt NEWSOSOL']), ('NPAN_EQ', [None, '%i', False, 'Accuracy, Radial solver: Number of intervals from [R_LOG] to muffin-tin radius Used in conjunction with runopt NEWSOSOL']), ('NCHEB', [None, '%i', False, 'Accuracy, Radial solver: Number of Chebyshev polynomials per interval Used in conjunction with runopt NEWSOSOL']), ('NPAN_LOGPANELFAC', [None, '%i', False, 'Accuracy, Radial solver: division factor logpanel']), ('RADIUS_MIN', [None, '%i', False, 'Accuracy, Radial solver: ']), ('NCOLL', [None, '%i', False, 'Accuracy, Radial solver: use nonco_angles solver (1/0)']), ('SPINORBIT', [None, '%i', False, 'Accuracy, Radial solver: use SOC solver (1/0)']), # scf cycle ('SCFSTEPS', [None, '%i', False, 'Self-consistency control: Max. number of self-consistency iterations. Is reset to 1 in several cases that require only 1 iteration (DOS, Jij, write out GF).']), ('IMIX', [None, '%i', False, "Self-consistency control: Mixing scheme for potential. 0 means straignt (linear) mixing, 3 means Broyden's 1st method, 4 means Broyden's 2nd method, 5 means Anderson's method"]), ('MIXFAC', [None, '%f', False, 'Self-consistency control: Linear mixing parameter Set to 0. if [NPOL]=0']), ('ITDBRY', [None, '%i', False, 'Self-consistency control: how many iterations to keep in the Broyden/Anderson mixing scheme.']), ('BRYMIX', [None, '%f', False, 'Self-consistency control: Parameter for Broyden mixing.']), ('QBOUND', [None, '%e', False, 'Self-consistency control: Lower limit of rms-error in potential to stop iterations.']), #code options ('RUNFLAG', [None, '%s', False, 'Running and test options: lmdos , GBULKtomemory, LDA+U , SIMULASA']), ('TESTFLAG', [None, '%s', False, 'Running and test options: tmatnew, noscatteringmoment']), ('CALCFORCE', [None, '%i', False, 'Calculate forces']), ('CALCJIJMAT', [None, '%i', False, 'Calculate Jijmatrix']), ('CALCORBITALMOMENT', [None, '%i', False, 'Calculate orbital moment (SOC solver only, 0/1)']), ]) for key in kwargs: key2 = key if key not in default_keywords.keys(): key2 = '<'+key+'>' default_keywords[key2][0] = kwargs[key] return default_keywords PK!>H H (masci_tools/io/kkr_read_shapefun_info.py# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), 2018 Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # # This file is part of the Masci-tools package. # # (Material science tools) # # # # The code is hosted on GitHub at https://github.com/judftteam/masci-tools # # For further information on the license, see the LICENSE.txt file # # # ############################################################################### __version__ = 0.1 def read_shapefun(path='.'): """ Read vertices of shapefunctions with Zoom into shapefun of a single atom :author: Philipp Ruessmann :param path: path where voronoi output is found (optional, defaults to './') :returns pos: positions of the centers of the shapefunctions :returns out: dictionary of the vertices of the shapefunctions """ from masci_tools.io.parsers.common_functions import search_string from numpy import array path += '/' # first read vertices file with open(path+'vertices.dat') as f: out = {} face, face_old = -1,-1 for line in f: if '# serial:' in line[:9]: # skip line with serial number pass else: if 'representative' in line: atm = int(line.split()[-1]) i_newat = 1 elif 'Face' in line: i_newat = 0 face = int(line.split()[-1]) i_newface = 1 tmp = [] else: i_newface = 0 tmp2 = line.split() if tmp2<>[]: tmp2 = [float(i) for i in tmp2] tmp.append(tmp2) atm_old, face_old = atm,face if face_old<>face: out[atm,face] = tmp # then read positions from inputcard with open('inputcard') as file: inp = file.readlines() # convert to uppercase for iline in range(len(inp)): inp[iline] = inp[iline].upper() # search number of atoms in inputcard iline = search_string('NAEZ', inp) if iline<0: iline = search_string('NATYP', inp) if iline==-1: raise ValueError("Error reading NAEZ or NATYP from inputcard.") naez = int(inp.pop(iline).split('=')[1].split()[0]) # read rbasis positions iline = search_string('RBASIS', inp) if iline>=0: pos = [] for iatom in range(naez): pos.append(inp.pop(iline+1)) # finally convert to float arrays pos = array([[float(j) for j in i.split()[:3]] for i in pos]) else: raise ValueError("Error reading RBASIS from inputcard.") return pos, out PK!oHGc?c?$masci_tools/io/kkrimp_scoef_tools.py#!/usr/bin/env python3 # -*- coding: utf-8 -*- #use print('message') instead of print 'message' in python 2.7 as well: from __future__ import print_function """ Tools for the create scoef functions of the impurity caluclation. Provides functionality to write an scoef file """ __copyright__ = (u"Copyright (c), 2018, Forschungszentrum Jülich GmbH," "IAS-1/PGI-1, Germany. All rights reserved.") __license__ = "MIT license, see LICENSE.txt file" __contributors__ = (u"Philipp Rüßmann", u"Fabian Bertoldo") __version__ = 0.1 #################################################################################### import numpy as np def get_structure_data(structure): """ Function to take data from AiiDA's StructureData type and store it into a single numpy array of the following form: a = [[x-Position 1st atom, y-Position 1st atom, z-Position 1st atom, index 1st atom, charge 1st atom, 0.], [x-Position 2nd atom, y-Position 2nd atom, z-Position 2nd atom, index 2nd atom, charge 1st atom, 0.], [..., ..., ..., ..., ..., ...], ... ] :param structure: input structure of the type StructureData :return: numpy array a[# of atoms in the unit cell][5] containing the structure related data (positions in units of the unit cell length) :note: """ #import packages from aiida.common.constants import elements as PeriodicTableElements from masci_tools.io.common_functions import get_Ang2aBohr, get_alat_from_bravais import numpy as np #list of globally used constants a_to_bohr = get_Ang2aBohr() #get the connection between coordination number and element symbol _atomic_numbers = {data['symbol']:num for num, data in PeriodicTableElements.iteritems()} #convert units from Å to Bohr (KKR needs Bohr) bravais = np.array(structure.cell)*a_to_bohr alat = get_alat_from_bravais(bravais, is3D=structure.pbc[2]) #bravais = bravais/alat #initialize the array that will be returned later (it will be a (# of atoms in the cell) x 6-matrix) a = np.zeros((len(structure.sites),6)) k = 0 #running index for filling up the array with data correctly charges = [] #will be needed to return the charge number for the different atoms later #loop to fill up the a-array with positions, index, charge and a 0. for every atom in the cell sites = structure.sites n = len(structure.sites) + 1 #needed to do the indexing of atoms m = len(structure.sites) #needed to do the indexing of atoms for site in sites: for j in range(3): a[k][j] = site.position[j]*a_to_bohr/alat sitekind = structure.get_kind(site.kind_name) naez = n - m m = m - 1 #convert the element symbol from StructureData to the charge number for ikind in range(len(sitekind.symbols)): site_symbol = sitekind.symbols[ikind] charges.append(_atomic_numbers[site_symbol]) i = len(charges) - 1 a[k][3] = int(naez) a[k][4] = float(charges[i]) k = k + 1 return a def select_reference(structure_array, i): """ Function that references all of the atoms in the cell to one particular atom i in the cell and calculates the distance from the different atoms to atom i. New numpy array will have the form: x = [[x-Position 1st atom, y-Position 1st atom, z-Position 1st atom, index 1st atom, charge 1st atom, distance 1st atom to atom i], [x-Position 2nd atom, y-Position 2nd atom, z-Position 2nd atom, index 2nd atom, charge 1st atom, distance 1st atom to atom i], [..., ..., ..., ..., ..., ...], ... ] :param structure_array: input array of the cell containing all the atoms (obtained from get_structure_data) :param i: index of the atom which should be the new reference :return: new structure array with the origin at the selected atom i (for KKRimp: impurity atom) :note: the first atom in the structure_array is labelled with 0, the second with 1, ... """ #import packages import numpy as np #initialize new array for data centered around atom i x = np.zeros((len(structure_array),6)) #take the positions of atom i as new origin x_ref = np.array([structure_array[i][0], structure_array[i][1], structure_array[i][2], 0, 0, 0]) #calculate the positions and distances for all atoms in the cell with respect to the chosen atom i for k in range(len(structure_array)): x[k][5] = get_distance(structure_array, i, k) for j in range(5): x[k][j] = structure_array[k][j] - x_ref[j] return x def get_distance(structure_array, i, j): """ Calculates and returns the distances between to atoms i and j in the given structure_array :param structure_array: input numpy array of the cell containing all the atoms ((# of atoms) x 6-matrix) :params i, j: indices of the atoms for which the distance should be calculated (indices again start at 0) :return: distance between atoms i and j in units of alat :note: """ #import math package for square root calculation import math #calculate x-, y-, z-components of distance of i and j del_x = structure_array[i][0] - structure_array[j][0] del_y = structure_array[i][1] - structure_array[j][1] del_z = structure_array[i][2] - structure_array[j][2] #return absolute value of the distance of atom i and j return math.sqrt(del_x*del_x + del_y*del_y + del_z*del_z) def rotate_onto_z(structure, structure_array, vector): """ Rotates all positions of a structure array of orientation 'orient' onto the z-axis. Needed to implement the cylindrical cutoff shape. :param structure: input structure of the type StructureData :param structure_array: input structure array, obtained by select_reference for the referenced system. :param vector: reference vector that has to be mapped onto the z-axis. :return: rotated system, now the 'orient'-axis is aligned with the z-axis """ from masci_tools.io.common_functions import vec_to_angles import math import numpy as np #get angles, from vector angles = vec_to_angles(vector) theta = angles[1] phi = angles[2] #initialize needed arrays x_res = np.delete(structure_array, np.s_[3:6], 1) x_temp_1 = np.delete(structure_array, np.s_[3:6], 1) x_temp_2 = np.delete(structure_array, np.s_[3:6], 1) #define rotation matrices #======================== #rotation around z-axis with angle phi R_z = np.array([[math.cos(-phi), -math.sin(-phi), 0.], [math.sin(-phi), math.cos(-phi), 0.], [0., 0., 1]]) #rotation around y-axis with angle theta R_y = np.array([[math.cos(-theta), 0, math.sin(-theta)], [0., 1., 0.], [-math.sin(-theta), 0., math.cos(-theta)]]) #first rotate around z-axis for i in range(len(structure_array)): x_temp_1[i] = np.dot(R_z, x_res[i]) x_temp_2[i] = np.dot(R_y, x_temp_1[i]) return x_temp_2 def find_neighbors(structure, structure_array, i, radius, clust_shape='spherical', h=0., vector=[0., 0., 1.]): """ Applies periodic boundary conditions and obtains the distances between the selected atom i in the cell and all other atoms that lie within a cutoff radius r_cut. Afterwards an numpy array with all those atoms including atom i (x_res) will be returned. :param structure: input parameter of the StructureData type containing the three bravais lattice cell vectors :param structure_array: input numpy structure array containing all the structure related data :param i: centered atom at which the origin lies (same one as in select_reference) :param radius: Specifies the radius of the cylinder or of the sphere, depending on clust_shape. Input in units of the lattice constant. :param clust_shape: specifies the shape of the cluster that is used to determine the neighbors for the 'scoef' file. Default value is 'spherical'. Other possible forms are 'cylindrical' ('h' and 'orient' needed), ... . :param h: needed for a cylindrical cluster shape. Specifies the height of the cylinder. Default=0. Input in units of the lattice constant. :param vector: needed for a cylindrical cluster shape. Specifies the orientation vector of the cylinder. Default: z-direction. :return: array with all the atoms within the cutoff (x_res) :ToDo: - dynamical box construction (r_cut determines which values n1, n2, n3 have) - different cluster forms (spherical, cylinder, ...), add default parameters, better solution for 'orient' """ #import packages from masci_tools.io.common_functions import get_Ang2aBohr, get_alat_from_bravais import numpy as np import math #list of globally used constants a_to_bohr = get_Ang2aBohr() #conversion into units of the lattice constant bravais = np.array(structure.cell)*a_to_bohr alat = get_alat_from_bravais(bravais, is3D=structure.pbc[2]) #obtain cutoff distance from radius and h dist_cut = max(radius, h) #initialize arrays and reference the system x = select_reference(structure_array, i) center = x[i] x_temp = np.array([x[i]]) #calculate needed amount of boxes in all three directions #======================================================== #spherical approach (same distance in all three directions) if clust_shape == 'spherical': box_1 = int(radius/(structure.cell_lengths[0]*a_to_bohr/alat) + 1) box_2 = int(radius/(structure.cell_lengths[1]*a_to_bohr/alat) + 1) box_3 = int(radius/(structure.cell_lengths[2]*a_to_bohr/alat) + 1) #cylindrical shape (different distances for the different directions) elif clust_shape == 'cylindrical': maxval = max(h/2., radius) box_1 = int(maxval/(structure.cell_lengths[0]*a_to_bohr/alat) + 1) box_2 = int(maxval/(structure.cell_lengths[1]*a_to_bohr/alat) + 1) box_3 = int(maxval/(structure.cell_lengths[2]*a_to_bohr/alat) + 1) #================================================================================================================ #create array of all the atoms in an expanded system box = max(box_1, box_2, box_3) for j in range(len(x)): for n in range(-box, box + 1): for m in range(-box, box + 1): for l in range(-box, box + 1): x_temp = np.append(x_temp, [[x[j][0] + (n*structure.cell[0][0] + m*structure.cell[1][0] + l*structure.cell[2][0])*a_to_bohr/alat, x[j][1] + (n*structure.cell[0][1] + m*structure.cell[1][1] + l*structure.cell[2][1])*a_to_bohr/alat, x[j][2] + (n*structure.cell[0][2] + m*structure.cell[1][2] + l*structure.cell[2][2])*a_to_bohr/alat, x[j][3], x[j][4], 0.]], axis = 0) #x_temp now contains all the atoms and their positions regardless if they are bigger or smaller than the cutoff x_new = x_temp #calculate the distances between all the atoms and the center atom i for j in range(len(x_temp)): x_new[j][5] = get_distance(x_temp, 0, j) #initialize result array x_res = np.array([x[i]]) #only take atoms into account whose distance to atom i is smaller than the cutoff radius #dist_cut = dist_cut if clust_shape == 'spherical': for j in range(len(x_temp)): if x_new[j][5] <= dist_cut and x_new[j][5] > 0.: x_res = np.append(x_res, [[x_temp[j][0], x_temp[j][1], x_temp[j][2], x_temp[j][3], x_temp[j][4], x_new[j][5]]], axis=0) elif clust_shape == 'cylindrical': for j in range(len(x_temp)): #rotate system into help system that is aligned with the z-axis x_help = rotate_onto_z(structure, x_temp, vector) #calculate in plane distance and vertical distance vert_dist = np.absolute(x_help[j][2]) inplane_dist = math.sqrt(x_help[j][0]**2 + x_help[j][1]**2) #print(vert_dist, inplane_dist) if vert_dist <= h/2. and inplane_dist <= radius and x_new[j][5] > 0.: x_res = np.append(x_res, [[x_temp[j][0], x_temp[j][1], x_temp[j][2], x_temp[j][3], x_temp[j][4], x_new[j][5]]], axis=0) #return an unordered array of all the atoms which are within the cutoff distance with respect to atom i return x_res def write_scoef(x_res, path): """ Sorts the data from find_neighbors with respect to the distance to the selected atom and writes the data correctly formatted into the file 'scoef'. Additionally the total number of atoms in the list is written out in the first line of the file. :param x_res: array of atoms within the cutoff radius obtained by find_neighbors (unsorted) :output: returns scoef file with the total number of atoms in the first line, then with the formatted positions, indices, charges and distances in the subsequent lines. """ #sort the data from x_res with respect to distance to the centered atom m = x_res[:,-1].argsort() x_res = x_res[m] #write data of x_res into the 'scoef'-file file = open(path, 'w') file.write(str("{0:4d}".format(len(x_res)))) file.write("\n") for i in range(len(x_res)): file.write(str("{0:26.19e}".format(x_res[i][0]))) file.write(" ") file.write(str("{0:26.19e}".format(x_res[i][1]))) file.write(" ") file.write(str("{0:26.19e}".format(x_res[i][2]))) file.write(" ") file.write(str("{0:4d}".format(int(x_res[i][3])))) file.write(" ") file.write(str("{0:4.1f}".format(x_res[i][4]))) file.write(" ") file.write(str("{0:26.19e}".format(x_res[i][5]))) file.write("\n") file.close() def make_scoef(structure, radius, path, h=-1., vector=[0., 0., 1.], i=0): """ Creates the 'scoef' file for a certain structure. Needed to conduct an impurity KKR calculation. :param structure: input structure of the StructureData type. :param radius: input cutoff radius in units of the lattice constant. :param h: height of the cutoff cylinder (negative for spherical cluster shape). For negative values, clust_shape will be automatically assumed as 'spherical'. If there will be given a h > 0, the clust_shape will be 'cylindrical'. :param vector: orientation vector of the cylinder (just for clust_shape='cylindrical'). :param i: atom index around which the cluster should be centered. Default: 0 (first atom in the structure). """ #shape of the cluster is specified if h < 0.: clust_shape = 'spherical' else: clust_shape = 'cylindrical' #store data from StructureData type in an numpy array structure_array = get_structure_data(structure) #creates an array with all the atoms within a certain cluster shape and size with respect to atom i c = find_neighbors(structure, structure_array, i, radius, clust_shape, h, vector) #writes out the 'scoef'-file write_scoef(c, path) return c PK!"masci_tools/io/parsers/__init__.pyPK!Bhh1masci_tools/io/parsers/kkrimp_parser_functions.py#!/usr/bin/env python3 # -*- coding: utf-8 -*- #use print('message') instead of print 'message' in python 2.7 as well: from __future__ import print_function """ Tools for the impurity caluclation plugin and its workflows """ __copyright__ = (u"Copyright (c), 2018, Forschungszentrum Jülich GmbH," "IAS-1/PGI-1, Germany. All rights reserved.") __license__ = "MIT license, see LICENSE.txt file" __version__ = "0.3" __contributors__ = (u"Philipp Rüßmann", u"Fabian Bertoldo") class modify_potential(): """ Class for old modify potential script, ported from modify_potential script, initially by D. Bauer """ def _check_potstart(self, str1, mode='pot', shape_ver='new'): if mode=='shape': if shape_ver=='new': check1='Shape number' in str1 else: check1= (len(str1)==11) else: check1='exc:' in str1 return check1 def _read_input(self, filepath): #print(filepath) with open(filepath) as file: data = file.readlines() if 'shapefun' in filepath: mode = 'shape' else: mode = 'pot' #print(mode, len(data)) # read file index1=[];index2=[] for i in range(len(data)): if self._check_potstart(data[i], mode=mode): index1.append(i) if len(index1)>1: index2.append(i-1) index2.append(i) # read shapefun if old style is used if mode=='shape' and len(index1)<1: index1=[];index2=[] for i in range(len(data)): if self._check_potstart(data[i], mode=mode, shape_ver='old'): index1.append(i) if len(index1)>1: index2.append(i-1) index2.append(i) """ print(index1) print(index2) print('Potential file read') print('found %i potentials in file'%len(index1)) print('') """ return index1, index2, data def shapefun_from_scoef(self, scoefpath, shapefun_path, atom2shapes, shapefun_new): """ Read shapefun and create impurity shapefun using scoef info and shapes array :param scoefpath: absolute path to scoef file :param shapefun_path: absolute path to input shapefun file :param shapes: shapes array for mapping between atom index and shapefunction index :param shapefun_new: absolute path to output shapefun file to which the new shapefunction will be written """ index1, index2, data = self._read_input(shapefun_path) order=range(len(index1)) natomtemp = int(open(scoefpath).readlines()[0]) filedata=open(scoefpath).readlines()[1:natomtemp+1] listnew=[] for line in filedata: if (len(line.split())>1): listnew.append(atom2shapes[int(line.split()[3])-1]-1) order = listnew datanew=[] for i in range(len(order)): for ii in range(index1[order[i]], index2[order[i]]+1 ): datanew.append(data[ii]) # add header to shapefun_new tmp = datanew datanew = [] datanew.append(' %i\n' %(len(order))) datanew.append(' 1.000000000000E+00\n') datanew += tmp open(shapefun_new,'w').writelines(datanew) def neworder_potential(self, potfile_in, potfile_out, neworder, potfile_2=None, replace_from_pot2=None): """ Read potential file and new potential using a list describing the order of the new potential. If a second potential is given as input together with an index list, then the corresponding of the output potential are overwritten with positions from the second input potential. :param potfile_in: absolute path to input potential :type potfile_in: str :param potfile_out: absolute path to output potential :type potfile_out: str :param neworder: list after which output potential is constructed from input potential :type neworder: list :param potfile_2: optional, absolute path to second potential file if positions in new list of potentials shall be replaced by positions of second potential, requires *replace_from_pot* to be given as well :type potfile_2: str :param replace_from_pot: optional, list containing tuples of (position in newlist that is to be replaced, position in pot2 with which position is replaced) :type replace_from_pot: list :usage: 1. modify_potential().neworder_potential(, , []) """ from numpy import array, shape index1, index2, data = self._read_input(potfile_in) if potfile_2 is not None: index12, index22, data2 = self._read_input(potfile_2) # check if also replace_from_pot2 is given correctly if replace_from_pot2 is None: raise ValueError('replace_from_pot2 not given') else: replace_from_pot2 = array(replace_from_pot2) if shape(replace_from_pot2)[1]!=2: raise ValueError('replace_from_pot2 needs to be a 2D array!') else: if replace_from_pot2 is not None: raise ValueError('replace_from_pot2 given but potfile_2 not given') # set order in which potential file is written # ensure that numbers are integers: order = [int(i) for i in neworder] datanew=[] for i in range(len(order)): # check if new position is replaced with position from old pot if replace_from_pot2 is not None and i in replace_from_pot2[:,0]: replace_index = replace_from_pot2[replace_from_pot2[:,0]==i][0][1] for ii in range(index12[replace_index], index22[replace_index]+1 ): datanew.append(data2[ii]) else: # otherwise take new potntial according to input list for ii in range(index1[order[i]], index2[order[i]]+1 ): datanew.append(data[ii]) # write out new potential open(potfile_out,'w').writelines(datanew) class kkrimp_parser_functions(): """ Class of parser functions for KKRimp calculation :usage: success, msg_list, out_dict = parse_kkrimp_outputfile().parse_kkrimp_outputfile(out_dict, files) """ ### some helper functions ### def _get_econt_info(self, out_log): """ extract energy contour information from out_log file :param out_log: file that is parsed :retuns: econt (dict), dictionary containing the energy contour info :note: econt contains the following keys * 'emin', bottom of energy contour * 'Nepts', number of points in energy contour * 'epts', list of complex valued energy points * 'weights', list of complex valued weights for energy integration """ from masci_tools.io.common_functions import search_string from numpy import array f = open(out_log) tmptxt = f.readlines() f.close() econt = {} itmp = search_string('[read_energy] number of energy points', tmptxt) if itmp>=0: econt['Nepts'] = int(tmptxt.pop(itmp).split()[-1]) itmp = search_string('energies and weights are:', tmptxt) if itmp>=0: tmp = [] for ie in range(econt['Nepts']): tmpline = tmptxt[itmp+4+ie].split()[1:] tmp.append([float(tmpline[0]), float(tmpline[1]), float(tmpline[2]), float(tmpline[3])]) tmp = array(tmp) econt['epts'] = tmp[:,:2] econt['weights'] = tmp[:,2:] econt['emin'] = tmp[0,0] return econt def _get_scfinfo(self, file): """ extract scf infos (nunmber of iterations, max number of iterations, mixing info) from file :param file: :returns: niter (int), nitermax (int), converged (bool), nmax_reached (bool), mixinfo (dict) :note: mixinfo contains information on mixing scheme and mixing factor used in the calculation """ from masci_tools.io.common_functions import search_string f = open(file) tmptxt = f.readlines() f.close() # get rms and number of iterations itmp, niter, rms = 0, -1, -1 while itmp >= 0: itmp = search_string('average rms-error', tmptxt) if itmp >= 0: tmp = tmptxt.pop(itmp).replace('D', 'E').split() niter = int(tmp[1]) rms = float(tmp[-1]) # get max number of scf steps itmp = search_string('SCFSTEPS', tmptxt) if itmp >= 0: nitermax = int(tmptxt.pop(itmp).split()[-1]) # get qbound itmp = search_string('QBOUND', tmptxt) if itmp >= 0: qbound = float(tmptxt.pop(itmp).split()[-1]) # get imix itmp = search_string('IMIX', tmptxt) if itmp >= 0: imix = int(tmptxt.pop(itmp).split()[-1]) # get mixfac itmp = search_string('MIXFAC', tmptxt) if itmp >= 0: mixfac = float(tmptxt.pop(itmp).split()[-1]) # get fcm itmp = search_string('FCM', tmptxt) if itmp >= 0: fcm = float(tmptxt.pop(itmp).split()[-1]) # set mixinfo mixinfo = [imix, mixfac, qbound, fcm] # set converged and nmax_reached logicals converged, nmax_reached = False, False if nitermax==niter: nmax_reached = True if rmstmat', 'gref->gmat', 'gonsite->density', 'energyloop', 'Iteration number', 'Total running time'] res = {} for isearch in search_keys: tmpval = [] itmp = 0 while itmp>=0: itmp = search_string(isearch, tmptxt) if itmp>=0: tmpval.append(float(tmptxt.pop(itmp).split()[-1])) if len(tmpval)>0: res[isearch] = tmpval # average over iterations niter = len(res.get(search_keys[-2], [])) if niter>0: for key in search_keys[1:6]: res[key] = sum(res[key])/niter for key in [search_keys[0], search_keys[-1]]: res[key] = res[key][0] return res def _get_nspin(self, file): """ Extract nspin from file :param file: file that is parsed :returns: 1 if calculation is paramagnetic, 2 otherwise """ from masci_tools.io.common_functions import search_string f = open(file) tmptxt = f.readlines() f.close() itmp = search_string('NSPIN', tmptxt) nspin = int(tmptxt.pop(itmp).split()[-1]) return nspin def _get_spinmom_per_atom(self, file, natom): """ Extract spin moment for all atoms :param file: file that is parsed :param natom: number of atoms in impurity cluster :returns: spinmom_at (list), spin moments for all atoms """ #TODO implement return spinmom_at def _get_orbmom_per_atom(self, file, natom): """ Extract orbital moment for all atoms :param file: file that is parsed :param natom: number of atoms in impurity cluster :returns: orbmom_at (list), orbital moments for all atoms """ #TODO implement return orbmom_at def _get_EF_potfile(self, potfile): """ Extract EF value from potential file :param potfile: file that is parsed :returns: EF (float), value of the Fermi energy in Ry """ f = open(potfile) tmptxt = f.readlines() f.close() EF = float(tmptxt[3].split()[1]) return EF def _get_Etot(self, file): """ Extract total energy file :param file: file that is parsed :returns: Etot (list), values of the total energy in Ry for all iterations """ from masci_tools.io.common_functions import search_string f = open(file) tmptxt = f.readlines() f.close() itmp = 0 Etot = [] while itmp >= 0: itmp = search_string('TOTAL ENERGY', tmptxt) if itmp >= 0: Etot.append(float(tmptxt.pop(itmp).split()[-1])) return Etot def _get_energies_atom(self, file1, file2, natom): """ Extract single particle and total energies in Ry for all atoms from file 1 and file 2 :param file1: file containing all single particle energies :param file2: file containing all total energies :returns: esp_at (list), etot_at (list) """ from numpy import loadtxt esp = loadtxt(file1) etot = loadtxt(file2) esp_at = esp[-natom:,1] etot_at = etot[-natom:,1] return esp_at, etot_at ### end helper functions ### def parse_kkrimp_outputfile(self, out_dict, file_dict): """ Main parser function for kkrimp, read information from files in file_dict and fills out_dict :param out_dict: dictionary that is filled with parsed output of the KKRimp calculation :param file_dict: dictionary of files that are parsed :returns: success (bool), msg_list(list of error/warning messages of parser), out_dict (filled dict of parsed output) :note: file_dict should contain the following keys * 'outfile', the std_out of the KKRimp calculation * 'out_log', the out_log.000.txt file * 'out_pot', the output potential * 'out_enersp_at', the out_energysp_per_atom_eV file * 'out_enertot_at', the out_energytotal_per_atom_eV file * 'out_timing', the timing file * 'kkrflex_llyfac', the file for the Lloyd factor * 'kkrflex_angles', the nonco_angles file for the KKRimp calculation * 'out_spinmoms', the output spin moments file * 'out_orbmoms', the output orbital moments file """ from masci_tools.io.parsers.kkrparser_functions import get_rms, find_warnings, get_charges_per_atom, get_core_states from masci_tools.io.common_functions import get_version_info, get_Ry2eV Ry2eV = get_Ry2eV() msg_list = [] files = file_dict try: code_version, compile_options, serial_number = get_version_info(files['out_log']) tmp_dict = {} tmp_dict['code_version'] = code_version tmp_dict['compile_options'] = compile_options tmp_dict['calculation_serial_number'] = serial_number out_dict['code_info_group'] = tmp_dict except: msg = "Error parsing output of KKRimp: Version Info" msg_list.append(msg) tmp_dict = {} # used to group convergence info (rms, rms per atom, charge neutrality) # also initialize convegence_group where all info stored for all iterations is kept out_dict['convergence_group'] = tmp_dict try: result, result_atoms_last = get_rms(files['outfile'], files['out_log']) tmp_dict['rms'] = result[-1] tmp_dict['rms_all_iterations'] = result tmp_dict['rms_per_atom'] = result_atoms_last tmp_dict['rms_unit'] = 'unitless' out_dict['convergence_group'] = tmp_dict except: msg = "Error parsing output of KKRimp: rms-error" msg_list.append(msg) tmp_dict = {} # used to group magnetism info (spin and orbital moments) try: result = self._get_magtot(files['out_log']) if len(result)>0: tmp_dict['total_spin_moment'] = result[-1] out_dict['convergence_group']['total_spin_moment_all_iterations'] = result tmp_dict['total_spin_moment_unit'] = 'mu_Bohr' out_dict['magnetism_group'] = tmp_dict except: msg = "Error parsing output of KKRimp: total magnetic moment" msg_list.append(msg) try: nspin = self._get_nspin(files['out_log']) natom = self._get_natom(files['out_log']) newsosol = self._get_newsosol(files['out_log']) out_dict['nspin'] = nspin out_dict['number_of_atoms_in_unit_cell'] = natom out_dict['use_newsosol'] = newsosol except: msg = "Error parsing output of KKRimp: nspin/natom" msg_list.append(msg) try: if nspin>1: #result, vec, angles = get_spinmom_per_atom(outfile, natom, nonco_out_file) spinmom_atom, spinmom_atom_vec_all_iter, = self._get_spinmom_per_atom(files['out_spinmom'], natom) if len(result)>0: tmp_dict['spin_moment_per_atom'] = result[-1,:] if newsosol: tmp_dict['spin_moment_vector_per_atom'] = vec[:] tmp_dict['spin_moment_angles_per_atom'] = angles[:] tmp_dict['spin_moment_angles_per_atom_unit'] = 'degree' out_dict['convergence_group']['spin_moment_per_atom_all_iterations'] = result[:,:] tmp_dict['spin_moment_unit'] = 'mu_Bohr' out_dict['magnetism_group'] = tmp_dict except: msg = "Error parsing output of KKRimp: spin moment per atom" msg_list.append(msg) # add orbital moments to magnetis group in parser output try: if nspin>1 and newsosol: orbmom_atom = self._get_orbmom_per_atom(files['out_orbmom'], natom) if len(result)>0: tmp_dict['total_orbital_moment'] = sum(result[-1,:]) tmp_dict['orbital_moment_per_atom'] = result[-1,:] out_dict['convergence_group']['orbital_moment_per_atom_all_iterations'] = result[:,:] tmp_dict['orbital_moment_unit'] = 'mu_Bohr' out_dict['magnetism_group'] = tmp_dict except: msg = "Error parsing output of KKRimp: orbital moment" msg_list.append(msg) try: result = self._get_EF_potfile(files['out_pot']) out_dict['fermi_energy'] = result out_dict['fermi_energy_units'] = 'Ry' except: msg = "Error parsing output of KKRimp: EF" msg_list.append(msg) try: result = self._get_Etot(files['out_log']) print(result) out_dict['energy'] = result[-1]*Ry2eV out_dict['energy_unit'] = 'eV' out_dict['total_energy_Ry'] = result[-1] out_dict['total_energy_Ry_unit'] = 'Rydberg' out_dict['convergence_group']['total_energy_Ry_all_iterations'] = result except: msg = "Error parsing output of KKRimp: total energy" msg_list.append(msg) try: result = find_warnings(files['outfile']) tmp_dict = {} tmp_dict['number_of_warnings'] = len(result) tmp_dict['warnings_list'] = result out_dict['warnings_group'] = tmp_dict except: msg = "Error parsing output of KKRimp: search for warnings" msg_list.append(msg) try: result = self._extract_timings(files['out_timing']) out_dict['timings_group'] = result out_dict['timings_unit'] = 'seconds' except: msg = "Error parsing output of KKRimp: timings" msg_list.append(msg) try: esp_at, etot_at = self._get_energies_atom(files['out_enersp_at'], files['out_enertot_at'], natom) out_dict['single_particle_energies'] = esp_at*Ry2eV out_dict['single_particle_energies_unit'] = 'eV' out_dict['total_energies_atom'] = etot_at*Ry2eV out_dict['total_energies_atom_unit'] = 'eV' except: msg = "Error parsing output of KKRimp: single particle energies" msg_list.append(msg) try: result_WS, result_tot, result_C = get_charges_per_atom(files['out_log']) niter = len(out_dict['convergence_group']['rms_all_iterations']) natyp = int(len(result_tot)/niter) out_dict['total_charge_per_atom'] = result_WS[-natyp:] out_dict['charge_core_states_per_atom'] = result_C[-natyp:] # this check deals with the DOS case where output is slightly different if len(result_WS) == len(result_C): out_dict['charge_valence_states_per_atom'] = result_WS[-natyp:]-result_C[-natyp:] out_dict['total_charge_per_atom_unit'] = 'electron charge' out_dict['charge_core_states_per_atom_unit'] = 'electron charge' out_dict['charge_valence_states_per_atom_unit'] = 'electron charge' except: msg = "Error parsing output of KKRimp: charges" msg_list.append(msg) try: econt = self._get_econt_info(files['out_log']) tmp_dict = {} tmp_dict['emin'] = econt.get('emin') tmp_dict['emin_unit'] = 'Rydberg' tmp_dict['number_of_energy_points'] = econt.get('Nepts') tmp_dict['epoints_contour'] = econt.get('epts') tmp_dict['epoints_contour_unit'] = 'Rydberg' tmp_dict['epoints_weights'] = econt.get('weights') out_dict['energy_contour_group'] = tmp_dict except: msg = "Error parsing output of KKRimp: energy contour" msg_list.append(msg) try: ncore, emax, lmax, descr_max = get_core_states(files['out_pot']) tmp_dict = {} tmp_dict['number_of_core_states_per_atom'] = ncore tmp_dict['energy_highest_lying_core_state_per_atom'] = emax tmp_dict['energy_highest_lying_core_state_per_atom_unit'] = 'Rydberg' tmp_dict['descr_highest_lying_core_state_per_atom'] = descr_max out_dict['core_states_group'] = tmp_dict except: msg = "Error parsing output of KKRimp: core_states" msg_list.append(msg) try: niter, nitermax, converged, nmax_reached, mixinfo = self._get_scfinfo(files['out_log']) out_dict['convergence_group']['number_of_iterations'] = niter out_dict['convergence_group']['number_of_iterations_max'] = nitermax out_dict['convergence_group']['calculation_converged'] = converged out_dict['convergence_group']['nsteps_exhausted'] = nmax_reached out_dict['convergence_group']['imix'] = mixinfo[0] out_dict['convergence_group']['strmix'] = mixinfo[1] out_dict['convergence_group']['qbound'] = mixinfo[2] out_dict['convergence_group']['fcm'] = mixinfo[3] out_dict['convergence_group']['brymix'] = mixinfo[1] except: msg = "Error parsing output of KKRimp: scfinfo" msg_list.append(msg) #convert arrays to lists from numpy import ndarray for key in out_dict.keys(): if type(out_dict[key])==ndarray: out_dict[key] = list(out_dict[key]) elif type(out_dict[key])==dict: for subkey in out_dict[key].keys(): if type(out_dict[key][subkey])==ndarray: out_dict[key][subkey] = (out_dict[key][subkey]).tolist() # return output with error messages if there are any if len(msg_list)>0: return False, msg_list, out_dict else: return True, [], out_dict PK!PK4s4s-masci_tools/io/parsers/kkrparser_functions.py#!/usr/bin/env python2 # -*- coding: utf-8 -*- """ Here I collect all functions needed to parse the output of a KKR calculation. These functions do not need aiida and are therefore separated from the actual parser file where parse_kkr_outputfile is called """ __copyright__ = (u"Copyright (c), 2017, Forschungszentrum Jülich GmbH," "IAS-1/PGI-1, Germany. All rights reserved.") __license__ = "MIT license, see LICENSE.txt file" __contributors__ = u"Philipp Rüßmann" __version__ = "1.0" from masci_tools.io.common_functions import (search_string, get_version_info, get_Ry2eV, angles_to_vec, get_corestates_from_potential, get_highest_core_state) def parse_array_float(outfile, searchstring, splitinfo, replacepair=None): from numpy import array f = open(outfile) tmptxt = f.readlines() f.close() itmp = 0 res = [] while itmp>=0: itmp = search_string(searchstring, tmptxt) if itmp>=0: tmpval = tmptxt.pop(itmp) if replacepair is not None: tmpval = tmpval.replace(replacepair[0], replacepair[1]) if splitinfo[0]==1: tmpval = float(tmpval.split(splitinfo[1])[splitinfo[2]]) elif splitinfo[0]==2: tmpval = float(tmpval.split(splitinfo[1])[splitinfo[2]].split()[splitinfo[3]]) else: raise ValueError("splitinfo[0] has to be either 1 or 2") res.append(tmpval) res = array(res) return res def get_rms(outfile, outfile2): res = parse_array_float(outfile, 'average rms-error', [2, '=', 1, 0], ['D', 'E']) res2 = parse_array_float(outfile2, 'rms-error for atom', [2, '=', 1, 0], ['D', 'E']) niter = len(res) # number of iterations natoms = int(len(res2)/niter) # number of atoms in system, needed to take only atom resolved rms of last iteration return res, res2[-natoms:] def get_neutr(outfile): res = parse_array_float(outfile, 'charge neutrality in unit cell', [1, '=', 1]) return res def get_magtot(outfile): res = parse_array_float(outfile, 'TOTAL mag. moment in unit cell', [1, '=', 1]) return res def get_EF(outfile): res = parse_array_float(outfile, 'E FERMI', [2, 'FERMI', 1, 0]) return res def get_DOS_EF(outfile): res = parse_array_float(outfile, 'DOS(E_F)', [1, '=', 1]) return res def get_Etot(outfile): res = parse_array_float(outfile, 'TOTAL ENERGY in ryd.', [1, ':', 1]) return res def find_warnings(outfile): from numpy import array f = open(outfile) tmptxt = f.readlines() tmptxt_caps = [txt.upper() for txt in tmptxt] f.close() itmp = 0 res = [] while itmp>=0: itmp = search_string('WARNING', tmptxt_caps) if itmp>=0: tmpval = tmptxt_caps.pop(itmp) tmpval = tmptxt.pop(itmp) res.append(tmpval.strip()) return array(res) def extract_timings(outfile): from numpy import array f = open(outfile) tmptxt = f.readlines() f.close() itmp = 0 res = [] search_keys = ['main0', 'main1a - tbref', 'main1a ', # two spaces to differentiate from following key 'main1b - calctref13', 'main1b ', # two spaces! 'main1c - serial part', 'main1c ',# two spaces! 'main2', 'Time in Iteration'] while itmp>=0: tmpvals = [] for isearch in search_keys: itmp = search_string(isearch, tmptxt) if itmp>=0: tmpval = [isearch, float(tmptxt.pop(itmp).split()[-1])] tmpvals.append(tmpval) if len(tmpvals)>0: res.append(tmpvals) #print(res) res = array(res[0]) #print(dict(res)) return dict(res) def get_charges_per_atom(outfile_000): res1 = parse_array_float(outfile_000, 'charge in wigner seitz', [1, '=', 1]) # these two are not in output of DOS calculation (and are then ignored) res2 = parse_array_float(outfile_000, 'nuclear charge', [2, 'nuclear charge', 1, 0]) try: res3 = parse_array_float(outfile_000, 'core charge', [1, '=', 1]) except IndexError: res3 = parse_array_float(outfile_000, 'core charge', [1, ':', 1]) return res1, res2, res3 def get_single_particle_energies(outfile_000): """ extracts single particle energies from outfile_000 (output.000.txt) returns the valence contribution of the single particle energies """ from numpy import array f = open(outfile_000) tmptxt = f.readlines() f.close() itmp = 0 res = [] while itmp>=0: itmp = search_string('band energy per atom', tmptxt) if itmp>=0: tmpval = float(tmptxt.pop(itmp).split()[-1]) res.append(tmpval) return array(res) def get_econt_info(outfile_0init): f = open(outfile_0init) tmptxt = f.readlines() f.close() itmp = search_string('E min', tmptxt) emin = float(tmptxt[itmp].split('min')[1].split('=')[1].split()[0]) itmp = search_string('Temperature', tmptxt) tempr = float(tmptxt[itmp].split('Temperature')[1].split('=')[1].split()[0]) itmp = search_string('Number of energy points', tmptxt) Nepts = int(tmptxt[itmp].split(':')[1].split()[0]) doscalc = search_string('Density-of-States calculation', tmptxt) if doscalc == -1: # npol itmp = search_string('poles =', tmptxt) Npol = int(tmptxt[itmp].split('=')[1].split()[0]) # npt1, npt2, npt3 itmp = search_string('contour:', tmptxt) tmp = tmptxt[itmp].replace(',','').split(':')[1].split() N1 = int(tmp[2]) N2 = int(tmp[5]) N3 = int(tmp[8]) else: Npol, N1, N2, N3 = 0, 0, Nepts, 0 return emin, tempr, Nepts, Npol, N1, N2, N3 def get_core_states(potfile): from numpy import array ncore, energies, lmoments = get_corestates_from_potential(potfile=potfile) emax, lmax, descr_max = [], [], [] for ipot in range(len(ncore)): if ncore[ipot] > 0: lvalmax, energy_max, descr = get_highest_core_state(ncore[ipot], energies[ipot], lmoments[ipot]) else: lvalmax, energy_max, descr = None, None, 'no core states' emax.append(energy_max) lmax.append(lvalmax) descr_max.append(descr) return array(ncore), array(emax), array(lmax), array(descr_max) def get_alatinfo(outfile_0init): f = open(outfile_0init) tmptxt = f.readlines() f.close() itmp = search_string('Lattice constants :', tmptxt) alat = float(tmptxt[itmp].split(':')[1].split('=')[1].split()[0]) twopialat = float(tmptxt[itmp].split(':')[1].split('=')[2].split()[0]) return alat, twopialat def get_scfinfo(outfile_0init, outfile_000, outfile): f = open(outfile_000) tmptxt = f.readlines() f.close() itmp = search_string('ITERATION :', tmptxt) tmpval = tmptxt[itmp].split(':')[1].split() niter = int(tmpval[0]) nitermax = int(tmpval[3]) f = open(outfile) tmptxt = f.readlines() f.close() itmp1 = search_string('SCF ITERATION CONVERGED', tmptxt) itmp2 = search_string('NUMBER OF SCF STEPS EXHAUSTED', tmptxt) if itmp1>=0: converged = True else: converged = False if itmp2>=0: nmax_reached = True else: nmax_reached = False f = open(outfile_0init) tmptxt = f.readlines() f.close() itmp = search_string('STRMIX FCM QBOUND', tmptxt) tmpval = tmptxt[itmp+1].split() strmix = float(tmpval[0]) fcm = float(tmpval[1]) qbound = float(tmpval[2]) tmpval = tmptxt[itmp+4].split() brymix = float(tmpval[0]) itmp = search_string('IMIX IGF ICC', tmptxt) imix = int(tmptxt[itmp+1].split()[0]) idtbry = int(tmptxt[itmp+4].split()[0]) mixinfo = [imix, strmix, qbound, fcm, idtbry, brymix] return niter, nitermax, converged, nmax_reached, mixinfo def get_kmeshinfo(outfile_0init, outfile_000): """ Extract kmesh info from output.0.txt and output.000.txt """ # first get info from output.0.txt f = open(outfile_0init) tmptxt = f.readlines() f.close() nkmesh = [] itmp = search_string('number of different k-meshes', tmptxt) nkmesh.append( int(tmptxt[itmp].split(':')[1].split()[0]) ) itmp = search_string('k-mesh NofKs', tmptxt) nofks, nkx, nky, nkz = [],[],[],[] for ik in range(nkmesh[0]): tmpval = tmptxt[itmp+2+ik].split() nofks.append(int(tmpval[1])) nkx.append(int(tmpval[2])) nky.append(int(tmpval[3])) nkz.append(int(tmpval[4])) tmpdict = {'number_of_kpts':nofks, 'n_kx':nkx, 'n_ky':nky, 'n_kz':nkz} nkmesh.append(tmpdict) #next get kmesh_ie from output.000.txt f = open(outfile_000) tmptxt = f.readlines() f.close() kmesh_ie = [] itmp = 0 while itmp>=0: itmp = search_string('KMESH =', tmptxt) if itmp>=0: tmpval = int(tmptxt.pop(itmp).split()[-1]) kmesh_ie.append(tmpval) return nkmesh, kmesh_ie def get_symmetries(outfile_0init): f = open(outfile_0init) tmptxt = f.readlines() f.close() try: itmp = search_string('symmetries found for this lattice:', tmptxt) nsym = int(tmptxt[itmp].split(':')[1].split()[0]) except IndexError: itmp = search_string('< FINDGROUP > : Finding symmetry operations', tmptxt) tmptxt2 = tmptxt[itmp:] itmp = search_string('found for this lattice:', tmptxt2) nsym = int(tmptxt2[itmp].split(':')[1].split()[0]) itmp = search_string('symmetries will be used', tmptxt) nsym_used = int(tmptxt[itmp].split()[3]) itmp = search_string('', tmptxt) tmpdict = {} for isym in range(nsym_used): tmpval = tmptxt[itmp+5+isym].replace('0-', '0 -').replace('1-', '1 -').split() # bugfix for -120 degree euler angle desc = tmpval[1] inversion = int(tmpval[2]) euler = [float(tmpval[3]), float(tmpval[4]), float(tmpval[5])] unitary = int(tmpval[6].replace('T', '1').replace('F', '0')) tmpdict[desc] = {'has_inversion':inversion, 'is_unitary':unitary, 'euler_angles':euler} desc = tmpdict return nsym, nsym_used, desc def get_ewald(outfile_0init): f = open(outfile_0init) tmptxt = f.readlines() f.close() itmp = search_string('setting bulk Madelung coefficients', tmptxt) if itmp>=0: info = '3D' else: info = '2D' if info == '3D': itmp = search_string('< LATTICE3D >', tmptxt) tmpval = tmptxt[itmp+7].split()[2:] rsum = float(tmpval[2]), int(tmpval[0]), int(tmpval[1]) tmpval = tmptxt[itmp+8].split()[2:] gsum = float(tmpval[2]), int(tmpval[0]), int(tmpval[1]) else: itmp = search_string('< LATTICE2D >', tmptxt) tmpval = tmptxt[itmp+13].split()[2:] rsum = float(tmpval[2]), int(tmpval[0]), int(tmpval[1]) tmpval = tmptxt[itmp+14].split()[2:] gsum = float(tmpval[2]), int(tmpval[0]), int(tmpval[1]) return rsum, gsum, info def get_nspin(outfile_0init): """ extract NSPIN value from output.0.txt """ f = open(outfile_0init) tmptxt = f.readlines() f.close() itmp = search_string('NSPIN', tmptxt) nspin = int(tmptxt[itmp+1].split()[0]) return nspin def get_natom(outfile_0init): """ extract NATYP value from output.0.txt """ f = open(outfile_0init) tmptxt = f.readlines() f.close() itmp = search_string('NATYP', tmptxt) natom = int(tmptxt[itmp+1].split()[0]) return natom def use_newsosol(outfile_0init): """ extract NEWSOSOL info from output.0.txt """ f = open(outfile_0init) tmptxt = f.readlines() f.close() itmp = search_string('NEWSOSOL', tmptxt) newsosol = False if itmp>=0: newsosol = True return newsosol def get_spinmom_per_atom(outfile, natom, nonco_out_file=None): """ Extract spin moment information from outfile and nonco_angles_out (if given) """ from numpy import array f = open(outfile) tmptxt = f.readlines() f.close() itmp = 0 result = [] while itmp >= 0: itmp = search_string('m_spin', tmptxt) if itmp>=0: tmpline = tmptxt.pop(itmp) tmparray = [] for iatom in range(natom): tmpline = tmptxt.pop(itmp) tmparray.append(float(tmpline.split()[3])) result.append(tmparray) # if the file is there, i.e. NEWSOSOL is used, then extract also direction of spins (angles theta and phi) if nonco_out_file is not None and result != []: from numpy import loadtxt from numpy import shape angles = loadtxt(nonco_out_file) if len(shape(angles))==1: angles = array([angles]) vec = angles_to_vec(result[-1], angles[:,0], angles[:,1]) else: vec, angles = [],[] return array(result), vec, angles def get_orbmom(outfile, natom): """ read orbmom info from outfile and return array (iteration, atom)=orbmom """ from numpy import array f = open(outfile) tmptxt = f.readlines() f.close() itmp = 0 result = [] while itmp >= 0: itmp = search_string('m_spin', tmptxt) if itmp>=0: tmpline = tmptxt.pop(itmp) tmparray = [] for iatom in range(natom): tmpline = tmptxt.pop(itmp) tmparray.append(float(tmpline.split()[4])) result.append(tmparray) return array(result)#, vec, angles def get_lattice_vectors(outfile_0init): """ read direct and reciprocal lattice vectors in internal units (useful for qdos generation) """ f = open(outfile_0init) tmptxt = f.readlines() f.close() vecs, rvecs = [], [] tmpvecs = [] for search_txt in ['a_1: ', 'a_2: ', 'a_3: ', 'b_1: ', 'b_2: ', 'b_3: ']: itmp = search_string(search_txt, tmptxt) if itmp>=0: tmpvec = tmptxt[itmp].split(':')[1].split() tmpvecs.append([float(tmpvec[0]), float(tmpvec[1]), float(tmpvec[1])]) if search_txt in ['a_3: ', 'b_3: '] and itmp<0: # reset vecs for 2D case tmpvecs[0] = tmpvecs[0][:2] tmpvecs[1] = tmpvecs[1][:2] if search_txt=='a_3: ': vecs = tmpvecs tmpvecs = [] elif search_txt=='b_3: ': rvecs = tmpvecs return vecs, rvecs def parse_kkr_outputfile(out_dict, outfile, outfile_0init, outfile_000, timing_file, potfile_out, nonco_out_file, outfile_2='output.2.txt', skip_readin=False): """ Parser method for the kkr outfile. It returns a dictionary with results """ # scaling factors etc. defined globally Ry2eV = get_Ry2eV() doscalc = False # collection of parsing error messages msg_list = [] try: code_version, compile_options, serial_number = get_version_info(outfile) tmp_dict = {} tmp_dict['code_version'] = code_version tmp_dict['compile_options'] = compile_options tmp_dict['calculation_serial_number'] = serial_number out_dict['code_info_group'] = tmp_dict except: msg = "Error parsing output of KKR: Version Info" msg_list.append(msg) try: nspin = get_nspin(outfile_0init) natom = get_natom(outfile_0init) newsosol = use_newsosol(outfile_0init) out_dict['nspin'] = nspin out_dict['number_of_atoms_in_unit_cell'] = natom out_dict['use_newsosol'] = newsosol except: msg = "Error parsing output of KKR: nspin/natom" msg_list.append(msg) try: result = find_warnings(outfile) tmp_dict = {} tmp_dict['number_of_warnings'] = len(result) tmp_dict['warnings_list'] = result out_dict['warnings_group'] = tmp_dict except: msg = "Error parsing output of KKR: search for warnings" msg_list.append(msg) try: result = extract_timings(timing_file) out_dict['timings_group'] = result out_dict['timings_unit'] = 'seconds' except: msg = "Error parsing output of KKR: timings" msg_list.append(msg) try: emin, tempr, Nepts, Npol, N1, N2, N3 = get_econt_info(outfile_0init) tmp_dict = {} tmp_dict['emin'] = emin tmp_dict['emin_unit'] = 'Rydberg' tmp_dict['number_of_energy_points'] = Nepts tmp_dict['temperature'] = tempr tmp_dict['temperature_unit'] = 'Kelvin' tmp_dict['npol'] = Npol tmp_dict['n1'] = N1 tmp_dict['n2'] = N2 tmp_dict['n3'] = N3 out_dict['energy_contour_group'] = tmp_dict if Npol == 0: doscalc = True except: msg = "Error parsing output of KKR: energy contour" msg_list.append(msg) try: ncore, emax, lmax, descr_max = get_core_states(potfile_out) tmp_dict = {} tmp_dict['number_of_core_states_per_atom'] = ncore tmp_dict['energy_highest_lying_core_state_per_atom'] = emax tmp_dict['energy_highest_lying_core_state_per_atom_unit'] = 'Rydberg' tmp_dict['descr_highest_lying_core_state_per_atom'] = descr_max out_dict['core_states_group'] = tmp_dict except: msg = "Error parsing output of KKR: core_states" msg_list.append(msg) try: alat, twopioveralat = get_alatinfo(outfile_0init) out_dict['alat_internal'] = alat out_dict['two_pi_over_alat_internal'] = twopioveralat out_dict['alat_internal_unit'] = 'a_Bohr' out_dict['two_pi_over_alat_internal_unit'] = '1/a_Bohr' except: msg = "Error parsing output of KKR: alat, 2*pi/alat" msg_list.append(msg) try: nkmesh, kmesh_ie = get_kmeshinfo(outfile_0init, outfile_000) tmp_dict = {} tmp_dict['number_different_kmeshes'] = nkmesh[0] tmp_dict['number_kpoints_per_kmesh'] = nkmesh[1] tmp_dict['kmesh_energypoint'] = kmesh_ie out_dict['kmesh_group'] = tmp_dict except: msg = "Error parsing output of KKR: kmesh" msg_list.append(msg) try: nsym, nsym_used, desc = get_symmetries(outfile_0init) tmp_dict = {} tmp_dict['number_of_lattice_symmetries'] = nsym tmp_dict['number_of_used_symmetries'] = nsym_used tmp_dict['symmetry_description'] = desc out_dict['symmetries_group'] = tmp_dict except: msg = "Error parsing output of KKR: symmetries" msg_list.append(msg) if not doscalc: # in case of dos calculation no ewald summation is done try: rsum, gsum, info = get_ewald(outfile_0init) tmp_dict = {} tmp_dict['ewald_summation_mode'] = info tmp_dict['rsum_cutoff'] = rsum[0] tmp_dict['rsum_number_of_vectors'] = rsum[1] tmp_dict['rsum_number_of_shells'] = rsum[2] tmp_dict['rsum_cutoff_unit'] = 'a_Bohr' tmp_dict['gsum_cutoff'] = gsum[0] tmp_dict['gsum_number_of_vectors'] = gsum[1] tmp_dict['gsum_number_of_shells'] = gsum[2] tmp_dict['gsum_cutoff_unit'] = '1/a_Bohr' out_dict['ewald_sum_group'] = tmp_dict except: msg = "Error parsing output of KKR: ewald summation for madelung poterntial" msg_list.append(msg) try: bv, recbv = get_lattice_vectors(outfile_0init) out_dict['direct_bravais_matrix'] = bv out_dict['reciprocal_bravais_matrix'] = recbv out_dict['direct_bravais_matrix_unit'] = 'alat' out_dict['reciprocal_bravais_matrix_unit'] = '2*pi / alat' except: msg = "Error parsing output of KKR: lattice vectors (direct/reciprocal)" msg_list.append(msg) # this is skipped for qdos run for example if not skip_readin: tmp_dict = {} # used to group convergence info (rms, rms per atom, charge neutrality) # also initialize convegence_group where all info stored for all iterations is kept out_dict['convergence_group'] = tmp_dict try: result, result_atoms_last = get_rms(outfile, outfile_000) tmp_dict['rms'] = result[-1] tmp_dict['rms_all_iterations'] = result tmp_dict['rms_per_atom'] = result_atoms_last tmp_dict['rms_unit'] = 'unitless' out_dict['convergence_group'] = tmp_dict except: msg = "Error parsing output of KKR: rms-error" msg_list.append(msg) try: result = get_neutr(outfile) tmp_dict['charge_neutrality'] = result[-1] out_dict['convergence_group']['charge_neutrality_all_iterations'] = result tmp_dict['charge_neutrality_unit'] = 'electrons' out_dict['convergence_group'] = tmp_dict except: msg = "Error parsing output of KKR: charge neutrality" msg_list.append(msg) tmp_dict = {} # used to group magnetism info (spin and orbital moments) try: result = get_magtot(outfile) if len(result)>0: tmp_dict['total_spin_moment'] = result[-1] out_dict['convergence_group']['total_spin_moment_all_iterations'] = result tmp_dict['total_spin_moment_unit'] = 'mu_Bohr' out_dict['magnetism_group'] = tmp_dict except: msg = "Error parsing output of KKR: total magnetic moment" msg_list.append(msg) try: if nspin>1: if not newsosol: #reset automatically to None to turn off reading of nonco angles file nonco_out_file = None result, vec, angles = get_spinmom_per_atom(outfile, natom, nonco_out_file) if len(result)>0: tmp_dict['spin_moment_per_atom'] = result[-1,:] if newsosol: tmp_dict['spin_moment_vector_per_atom'] = vec[:] tmp_dict['spin_moment_angles_per_atom'] = angles[:] tmp_dict['spin_moment_angles_per_atom_unit'] = 'degree' out_dict['convergence_group']['spin_moment_per_atom_all_iterations'] = result[:,:] tmp_dict['spin_moment_unit'] = 'mu_Bohr' out_dict['magnetism_group'] = tmp_dict except: msg = "Error parsing output of KKR: spin moment per atom" msg_list.append(msg) # add orbital moments to magnetis group in parser output try: if nspin>1 and newsosol: #TODO orbital moment full vectors # so far the KKR code writes only the component of the orbital moment # parallel to the spin moment, thus vec and angles are returned empty # by construction. This might change in the future #result, vec, angles = get_orbmom(outfile, natom, nonco_angles_orbmom) # so for now return only result= array containing all iterations, all atoms, orbital moment parallel to spin quantization axis result = get_orbmom(outfile, natom) if len(result)>0: tmp_dict['total_orbital_moment'] = sum(result[-1,:]) tmp_dict['orbital_moment_per_atom'] = result[-1,:] #tmp_dict['orbital_moment_vector_per_atom'] = vec[-1,:] #tmp_dict['orbital_moment_angles_per_atom'] = angles[-1,:] out_dict['convergence_group']['orbital_moment_per_atom_all_iterations'] = result[:,:] tmp_dict['orbital_moment_unit'] = 'mu_Bohr' #tmp_dict['orbital_moment_angles_per_atom_unit'] = 'degree' out_dict['magnetism_group'] = tmp_dict except: msg = "Error parsing output of KKR: orbital moment" msg_list.append(msg) try: result = get_EF(outfile) out_dict['fermi_energy'] = result[-1] out_dict['fermi_energy_units'] = 'Ry' out_dict['convergence_group']['fermi_energy_all_iterations'] = result out_dict['convergence_group']['fermi_energy_all_iterations_units'] = 'Ry' except: msg = "Error parsing output of KKR: EF" msg_list.append(msg) try: result = get_DOS_EF(outfile) out_dict['dos_at_fermi_energy'] = result[-1] out_dict['convergence_group']['dos_at_fermi_energy_all_iterations'] = result except: msg = "Error parsing output of KKR: DOS@EF" msg_list.append(msg) try: result = get_Etot(outfile) out_dict['energy'] = result[-1]*Ry2eV out_dict['energy_unit'] = 'eV' out_dict['total_energy_Ry'] = result[-1] out_dict['total_energy_Ry_unit'] = 'Rydberg' out_dict['convergence_group']['total_energy_Ry_all_iterations'] = result except: msg = "Error parsing output of KKR: total energy" msg_list.append(msg) try: result = get_single_particle_energies(outfile_000) out_dict['single_particle_energies'] = result*Ry2eV out_dict['single_particle_energies_unit'] = 'eV' except: msg = "Error parsing output of KKR: single particle energies" msg_list.append(msg) try: result_WS, result_tot, result_C = get_charges_per_atom(outfile_000) niter = len(out_dict['convergence_group']['rms_all_iterations']) natyp = int(len(result_tot)/niter) out_dict['total_charge_per_atom'] = result_tot[-natyp:] out_dict['charge_core_states_per_atom'] = result_C[-natyp:] # this check deals with the DOS case where output is slightly different if len(result_WS) == len(result_C): out_dict['charge_valence_states_per_atom'] = result_WS[-natyp:]-result_C[-natyp:] out_dict['total_charge_per_atom_unit'] = 'electron charge' out_dict['charge_core_states_per_atom_unit'] = 'electron charge' out_dict['charge_valence_states_per_atom_unit'] = 'electron charge' except: msg = "Error parsing output of KKR: charges" msg_list.append(msg) try: try: niter, nitermax, converged, nmax_reached, mixinfo = get_scfinfo(outfile_0init, outfile_000, outfile) except IndexError: niter, nitermax, converged, nmax_reached, mixinfo = get_scfinfo(outfile_0init, outfile_2, outfile) out_dict['convergence_group']['number_of_iterations'] = niter out_dict['convergence_group']['number_of_iterations_max'] = nitermax out_dict['convergence_group']['calculation_converged'] = converged out_dict['convergence_group']['nsteps_exhausted'] = nmax_reached out_dict['convergence_group']['imix'] = mixinfo[0] out_dict['convergence_group']['strmix'] = mixinfo[1] out_dict['convergence_group']['qbound'] = mixinfo[2] out_dict['convergence_group']['fcm'] = mixinfo[3] out_dict['convergence_group']['idtbry'] = mixinfo[4] out_dict['convergence_group']['brymix'] = mixinfo[5] except: msg = "Error parsing output of KKR: scfinfo" msg_list.append(msg) #convert arrays to lists from numpy import ndarray for key in out_dict.keys(): if type(out_dict[key])==ndarray: out_dict[key] = list(out_dict[key]) elif type(out_dict[key])==dict: for subkey in out_dict[key].keys(): if type(out_dict[key][subkey])==ndarray: out_dict[key][subkey] = (out_dict[key][subkey]).tolist() # return output with error messages if there are any if len(msg_list)>0: return False, msg_list, out_dict else: return True, [], out_dict def check_error_category(err_cat, err_msg, out_dict): """ Check if parser error of the non-critical category (err_cat != 1) are actually consistent and may be discarded. :param err_cat: the error-category of the error message to be investigated :param err_msg: the error-message :param out_dict: the dict of results obtained from the parser function :returns: True/False if message is an error or warning """ # check special cases: # 1. nonco_angle_file not present, but newsosol==False anyways if 'NONCO_ANGLES_OUT' in err_msg: if "use_newsosol" in out_dict.keys(): if out_dict["use_newsosol"]: return True else: return False else: return True # default behavior if err_cat == 1: return True else: return False PK!vd6060.masci_tools/io/parsers/voroparser_functions.py#!/usr/bin/python # -*- coding: utf-8 -*- from __future__ import print_function """ Everything that is needed to parse the output of a voronoi calculation. """ __copyright__ = (u"Copyright (c), 2018, Forschungszentrum Jülich GmbH," "IAS-1/PGI-1, Germany. All rights reserved.") __license__ = "MIT license, see LICENSE.txt file" __contributors__ = (u"Philipp Rüßmann") __version__ = 1.0 #################################################################################### import sys from masci_tools.io.common_functions import (get_corestates_from_potential, get_highest_core_state, search_string, get_version_info, get_Ry2eV, get_ef_from_potfile) from masci_tools.io.parsers.kkrparser_functions import get_core_states def get_valence_min(outfile='out_voronoi'): """Construct minimum of energy contour (between valence band bottom and core states)""" from numpy import array txt = open(outfile).readlines() searchstr = 'All other states are above' valence_minimum = array([float(line.split(':')[1].split()[0]) for line in txt if searchstr in line]) return valence_minimum def check_voronoi_output(potfile, outfile, delta_emin_safety=0.1): """Read output from voronoi code and create guess of energy contour""" from numpy import zeros #analyse core levels, minimum of valence band and their difference ncore, ecore, lcore = get_corestates_from_potential(potfile=potfile) e_val_min = get_valence_min(outfile=outfile) #print a table that summarizes the result e_core_max = zeros(len(ncore)) print('pot Highest core-level low. val. state diff') for ipot in range(len(ncore)): if ncore[ipot] > 0: lval, emax, descr = get_highest_core_state(ncore[ipot], ecore[ipot], lcore[ipot]) e_core_max[ipot] = emax print('%3i %2s %10.6f %6.2f %6.2f'%(ipot+1, descr, emax, e_val_min[ipot], e_val_min[ipot]-emax)) else: print('%3i << no core states >>'%(ipot+1)) # set to some large negative number for check to not give false positive in case of empty cells e_core_max[ipot] = -1000 #get hint for energy integration: emin_guess = e_val_min.min() - delta_emin_safety # in Ry return emin_guess, e_core_max.max() def parse_voronoi_output(out_dict, outfile, potfile, atominfo, radii, inputfile): """ Parse output of voronoi calculation and return (success, error_messages_list, out_dict) """ # for collection of error messages: msg_list = [] try: code_version, compile_options, serial_number = get_version_info(outfile) tmp_dict = {} tmp_dict['code_version'] = code_version tmp_dict['compile_options'] = compile_options tmp_dict['calculation_serial_number'] = serial_number out_dict['code_info_group'] = tmp_dict except: msg = "Error parsing output of voronoi: Version Info" msg_list.append(msg) try: emin, e_core_max = check_voronoi_output(potfile, outfile) out_dict['emin'] = emin out_dict['emin_units'] = 'Ry' diff_emin_ef = emin - get_ef_from_potfile(potfile) out_dict['emin_minus_efermi_Ry'] = diff_emin_ef out_dict['emin_minus_efermi'] = diff_emin_ef * get_Ry2eV() out_dict['emin_minus_efermi_Ry_units'] = 'Ry' out_dict['emin_minus_efermi_units'] = 'eV' except: msg = "Error parsing output of voronoi: 'EMIN'" msg_list.append(msg) # parse try: ncore, emax, lmax, descr_max = get_core_states(potfile) tmp_dict = {} tmp_dict['number_of_core_states_per_atom'] = ncore tmp_dict['energy_highest_lying_core_state_per_atom'] = emax tmp_dict['energy_highest_lying_core_state_per_atom_unit'] = 'Rydberg' tmp_dict['descr_highest_lying_core_state_per_atom'] = descr_max out_dict['core_states_group'] = tmp_dict except: msg = "Error parsing output of voronoi: core_states" msg_list.append(msg) try: Ncls, natom, results = get_cls_info(outfile) clsinfo = [] tmpdict_all = {} for icls in range(natom): tmpdict = {} tmpdict['iatom'] = results[icls][0] tmpdict['refpot'] = results[icls][1] tmpdict['rmt_ref'] = results[icls][2] tmpdict['tb_cluster_id'] = results[icls][3] tmpdict['sites'] = results[icls][4] clsinfo.append(tmpdict) tmpdict_all['cluster_info_atoms'] = clsinfo tmpdict_all['number_of_clusters'] = Ncls out_dict['cluster_info_group'] = tmpdict_all except: msg = "Error parsing output of voronoi: Cluster Info" msg_list.append(msg) try: out_dict['start_from_jellium_potentials'] = startpot_jellium(outfile) except: msg = "Error parsing output of voronoi: Jellium startpot" msg_list.append(msg) try: natyp, naez, shapes = get_shape_array(outfile, atominfo) out_dict['shapes'] = shapes except: msg = "Error parsing output of voronoi: SHAPE Info" msg_list.append(msg) try: Vtot, results = get_volumes(outfile) tmp_dict = {} tmp_dict['volume_total'] = Vtot tmpdict_all = [] for icls in range(naez): tmpdict = {} tmpdict['iatom'] = results[icls][0] tmpdict['v_atom'] = results[icls][1] tmpdict_all.append(tmpdict) tmp_dict['volume_atoms'] = tmpdict_all tmp_dict['volume_unit'] = 'alat^3' out_dict['volumes_group'] = tmp_dict except: msg = "Error parsing output of voronoi: Volume Info" msg_list.append(msg) try: results = get_radii(naez, radii) tmpdict_all = [] for icls in range(naez): tmpdict = {} tmpdict['iatom'] = results[icls][0] tmpdict['rmt0'] = results[icls][1] tmpdict['rout'] = results[icls][2] tmpdict['dist_nn'] = results[icls][4] tmpdict['rmt0_over_rout'] = results[icls][3] tmpdict['rout_over_dist_nn'] = results[icls][5] tmpdict_all.append(tmpdict) tmpdict_all.append({'radii_units':'alat'}) out_dict['radii_atoms_group'] = tmpdict_all except: msg = "Error parsing output of voronoi: radii.dat Info" msg_list.append(msg) try: results = get_fpradius(naez, atominfo) out_dict['fpradius_atoms'] = results out_dict['fpradius_atoms_unit'] = 'alat' except: msg = "Error parsing output of voronoi: full potential radius" msg_list.append(msg) try: result = get_alat(inputfile) out_dict['alat'] = result out_dict['alat_unit'] = 'a_Bohr' except: msg = "Error parsing output of voronoi: alat" msg_list.append(msg) try: result = get_radial_meshpoints(potfile) out_dict['radial_meshpoints'] = result except: msg = "Error parsing output of voronoi: radial meshpoints" msg_list.append(msg) # some consistency checks comparing lists with natyp/naez numbers #TODO implement checks #convert arrays to lists from numpy import ndarray for key in out_dict.keys(): if type(out_dict[key])==ndarray: out_dict[key] = list(out_dict[key]) elif type(out_dict[key])==dict: for subkey in out_dict[key].keys(): if type(out_dict[key][subkey])==ndarray: out_dict[key][subkey] = list(out_dict[key][subkey]) # return output with error messages if there are any if len(msg_list)>0: return False, msg_list, out_dict else: return True, [], out_dict def startpot_jellium(outfile): f = open(outfile) tmptxt = f.readlines() f.close() itmp = search_string('JELLSTART POTENTIALS', tmptxt) if itmp ==-1: return False else: return True def get_volumes(outfile): f = open(outfile) tmptxt = f.readlines() f.close() itmp = search_string('Total volume (alat^3)', tmptxt) if itmp>=0: Vtot = float(tmptxt.pop(itmp).split()[-1]) itmp = 0 results = [] while itmp>=0: itmp = search_string(' Volume(alat^3) :', tmptxt) if itmp>=0: tmpstr = tmptxt.pop(itmp) tmpstr = tmpstr.split() tmpstr = [int(tmpstr[2]), float(tmpstr[5])] results.append(tmpstr) return Vtot, results def get_cls_info(outfile): f = open(outfile) tmptxt = f.readlines() f.close() itmp = 0 Ncls = 0 Natom = 0 cls_all = [] results = [] while itmp>=0: itmp = search_string('CLSGEN_TB: Atom', tmptxt) if itmp>=0: tmpstr = tmptxt.pop(itmp) tmpstr = tmpstr.split() tmp = [int(tmpstr[2]), int(tmpstr[4]), float(tmpstr[6]), int(tmpstr[8]), int(tmpstr[10])] results.append(tmp) if int(tmpstr[8]) not in cls_all: Ncls += 1 cls_all.append(int(tmpstr[8])) Natom += 1 return Ncls, Natom, results def get_shape_array(outfile, atominfo): f = open(outfile) txt = f.readlines() f.close() #naez/natyp number of items either one number (=ishape without cpa or two =[iatom, ishape] with CPA) # read in naez and/or natyp and then find ishape array (1..natyp[=naez without CPA]) itmp = search_string('NAEZ= ', txt) if itmp>=0: tmp = txt[itmp] ipos = tmp.find('NAEZ=') naez = int(tmp[ipos+5:].split()[0]) else: naez = -1 itmp = search_string('NATYP= ', txt) if itmp>=0: tmp = txt[itmp] ipos = tmp.find('NATYP=') natyp = int(tmp[ipos+6:].split()[0]) else: natyp = -1 # consistency check if naez==-1 and natyp>0: naez = natyp elif natyp==-1 and naez>0: natyp = naez elif natyp==-1 and naez==-1: raise ValueError('Neither NAEZ nor NATYP found in %s'%outfile) # read shape index from atominfo file f = open(atominfo) tmptxt = f.readlines() f.close() itmp = search_string('', tmptxt) + 1 ishape = [] for iatom in range(natyp): txt = tmptxt[itmp+iatom] if natyp>naez: #CPA option ishape.append(int(txt.split()[1])) else: ishape.append(int(txt.split()[0])) return natyp, naez, ishape def get_radii(naez, radii): f = open(radii) txt = f.readlines() f.close() results = [] for iatom in range(naez): # IAT Rmt0 Rout Ratio(%) dist(NN) Rout/dist(NN) (%) # 1 0.5000001547 0.7071070000 70.71 1.0000003094 70.71 tmpline = txt[3+iatom].split() tmpline = [int(tmpline[0]), float(tmpline[1]), float(tmpline[2]), float(tmpline[3]), float(tmpline[4]), float(tmpline[5])] results.append(tmpline) return results def get_fpradius(naez, atominfo): f = open(atominfo) txt = f.readlines() f.close() itmp = search_string('', txt) + 1 results = [] for iatom in range(naez): #ZAT LMXC KFG FAC # 0.00 1 3 3 0 0 1 1 1 1. 199 2.3166000 0.4696902 tmpline = float(txt[itmp+iatom].split()[-1]) results.append(tmpline) return results def get_alat(inpfile): f = open(inpfile) txt = f.readlines() f.close() itmp = search_string('ALATBASIS', txt) result = float(txt[itmp].split('ALATBASIS')[1].split('=')[1].split()[0]) return result def get_radial_meshpoints(potfile): f = open(potfile) txt = f.readlines() f.close() itmp = 0 result = [] while itmp >= 0: itmp = search_string('exc:', txt) if itmp >= 0: txt.pop(itmp)# remove header line tmp = txt.pop(itmp+3) # extract meshpoints result.append(float(tmp)) return result PK!masci_tools/tests/__init__.pyPK![masci_tools/tests/config.cfgRUNFLAG= TESTFLAG= INS= 1 KVREL= 1 NSPIN= 1 SCFSTEPS= 1 IMIX= 0 ITDBRY= 20 MIXFAC= 0.05000000000000 BRYMIX= 0.05000000000000 QBOUND= 1.000000e-07 XC= LDA-VWN ICST= 2 SPINORBIT= 0 NCOLL= 0 NPAN_LOGPANELFAC= 2 RADIUS_LOGPANELS= 0.60000000000000 RADIUS_MIN= -1 NPAN_LOG= 5 NPAN_EQ= 7 NCHEB= 10 HFIELD= 0.00000000000000 0 CALCORBITALMOMENT= 0 CALCFORCE= 0 CALCJIJMAT= 0 PK!uCn~ ~ ,masci_tools/tests/files/interpol/complex.dos# serial: kkrjm_v2.1-40-ge9c12eb_mpi_20170116172700 32 100 4 #Mo42 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kk # I1 : 1 # ISPIN : 1 IELAST : 100 # E1,E2 : 0.48884 0.56237 EFERMI : 0.52560 EFCTR 1.000000 # FERMI : 0.52560 # TK = 100.0 Kelvin = 1.990 mRyd # ALAT : 6.57058 # INTERV X,Y,Z : 20 20 20 # NACLS : 70 ( 0.4888E+00, 0.1990E-02)( -0.3350E-01, -0.6270E-01)( 0.2860E+00, -0.4647E+00)( 0.2008E+01, -0.4172E+01)( -0.2315E+01, -0.1964E+00)( -0.2479E+00, 0.7682E-01)( -0.3022E+00, -0.4819E+01)( ( 0.4896E+00, 0.1990E-02)( -0.3372E-01, -0.6227E-01)( 0.2846E+00, -0.4603E+00)( 0.2008E+01, -0.4089E+01)( -0.2315E+01, -0.1939E+00)( -0.2476E+00, 0.7570E-01)( -0.3041E+00, -0.4730E+01)( ( 0.4903E+00, 0.1990E-02)( -0.3407E-01, -0.6121E-01)( 0.2814E+00, -0.4530E+00)( 0.1984E+01, -0.3991E+01)( -0.2317E+01, -0.1904E+00)( -0.2470E+00, 0.7392E-01)( -0.3320E+00, -0.4622E+01)( ( 0.4911E+00, 0.1990E-02)( -0.3465E-01, -0.5960E-01)( 0.2768E+00, -0.4455E+00)( 0.1956E+01, -0.3892E+01)( -0.2319E+01, -0.1865E+00)( -0.2461E+00, 0.7169E-01)( -0.3666E+00, -0.4512E+01)( ( 0.4918E+00, 0.1990E-02)( -0.3578E-01, -0.5751E-01)( 0.2715E+00, -0.4374E+00)( 0.1924E+01, -0.3777E+01)( -0.2321E+01, -0.1819E+00)( -0.2446E+00, 0.6913E-01)( -0.4062E+00, -0.4384E+01)( ( 0.4925E+00, 0.1990E-02)( -0.3766E-01, -0.5531E-01)( 0.2644E+00, -0.4289E+00)( 0.1869E+01, -0.3643E+01)( -0.2325E+01, -0.1768E+00)( -0.2423E+00, 0.6663E-01)( -0.4714E+00, -0.4237E+01)( ( 0.4933E+00, 0.1990E-02)( -0.4025E-01, -0.5341E-01)( 0.2556E+00, -0.4220E+00)( 0.1775E+01, -0.3512E+01)( -0.2331E+01, -0.1722E+00)( -0.2393E+00, 0.6471E-01)( -0.5792E+00, -0.4095E+01)( ( 0.4940E+00, 0.1990E-02)( -0.4320E-01, -0.5217E-01)( 0.2478E+00, -0.4175E+00)( 0.1658E+01, -0.3417E+01)( -0.2337E+01, -0.1697E+00)( -0.2362E+00, 0.6371E-01)( -0.7106E+00, -0.3993E+01)( ( 0.4948E+00, 0.1990E-02)( -0.4604E-01, -0.5148E-01)( 0.2426E+00, 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-0.7367E+01)( ( 0.5542E+00, 0.1990E-02)( -0.1640E+00, -0.5662E-01)( -0.4283E-01, -0.4526E+00)( -0.3600E+01, -0.6654E+01)( -0.2465E+01, -0.3939E+00)( -0.1971E+00, 0.4998E-01)( -0.6469E+01, -0.7507E+01)( ( 0.5549E+00, 0.1990E-02)( -0.1652E+00, -0.5578E-01)( -0.1263E-01, -0.4524E+00)( -0.3285E+01, -0.6693E+01)( -0.2442E+01, -0.3920E+00)( -0.2007E+00, 0.4975E-01)( -0.6105E+01, -0.7544E+01)( ( 0.5557E+00, 0.1990E-02)( -0.1666E+00, -0.5472E-01)( 0.2112E-01, -0.4386E+00)( -0.2937E+01, -0.6588E+01)( -0.2418E+01, -0.3813E+00)( -0.2043E+00, 0.4822E-01)( -0.5705E+01, -0.7415E+01)( ( 0.5564E+00, 0.1990E-02)( -0.1684E+00, -0.5327E-01)( 0.4791E-01, -0.4087E+00)( -0.2675E+01, -0.6309E+01)( -0.2400E+01, -0.3603E+00)( -0.2073E+00, 0.4521E-01)( -0.5402E+01, -0.7086E+01)( ( 0.5572E+00, 0.1990E-02)( -0.1713E+00, -0.5209E-01)( 0.5834E-01, -0.3715E+00)( -0.2605E+01, -0.5964E+01)( -0.2393E+01, -0.3355E+00)( -0.2090E+00, 0.4132E-01)( -0.5320E+01, -0.6682E+01)( ( 0.5579E+00, 0.1990E-02)( -0.1746E+00, -0.5211E-01)( 0.5436E-01, -0.3383E+00)( -0.2692E+01, -0.5696E+01)( -0.2395E+01, -0.3148E+00)( -0.2091E+00, 0.3743E-01)( -0.5417E+01, -0.6364E+01)( ( 0.5587E+00, 0.1990E-02)( -0.1772E+00, -0.5320E-01)( 0.4271E-01, -0.3135E+00)( -0.2832E+01, -0.5545E+01)( -0.2402E+01, -0.3005E+00)( -0.2081E+00, 0.3422E-01)( -0.5576E+01, -0.6178E+01)( ( 0.5594E+00, 0.1990E-02)( -0.1788E+00, -0.5455E-01)( 0.2876E-01, -0.2976E+00)( -0.2957E+01, -0.5484E+01)( -0.2410E+01, -0.2920E+00)( -0.2064E+00, 0.3225E-01)( -0.5723E+01, -0.6096E+01)( ( 0.5601E+00, 0.1990E-02)( -0.1796E+00, -0.5568E-01)( 0.1729E-01, -0.2889E+00)( -0.3034E+01, -0.5475E+01)( -0.2415E+01, -0.2879E+00)( -0.2051E+00, 0.3151E-01)( -0.5816E+01, -0.6076E+01)( ( 0.5609E+00, 0.1990E-02)( -0.1798E+00, -0.5632E-01)( 0.1137E-01, -0.2834E+00)( -0.3047E+01, -0.5467E+01)( -0.2416E+01, -0.2854E+00)( -0.2048E+00, 0.3137E-01)( -0.5836E+01, -0.6061E+01)( ( 0.5616E+00, 0.1990E-02)( -0.1795E+00, -0.5604E-01)( 0.1054E-01, -0.2755E+00)( -0.3028E+01, -0.5406E+01)( -0.2413E+01, -0.2808E+00)( -0.2058E+00, 0.3074E-01)( -0.5816E+01, -0.5988E+01)( ( 0.5624E+00, 0.1990E-02)( -0.1796E+00, -0.5482E-01)( 0.9746E-02, -0.2626E+00)( -0.3043E+01, -0.5295E+01)( -0.2411E+01, -0.2724E+00)( -0.2071E+00, 0.2878E-01)( -0.5831E+01, -0.5856E+01)( #Mo42 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kk # I1 : 1 # ISPIN : 2 IELAST : 100 # E1,E2 : 0.48884 0.56237 EFERMI : 0.52560 EFCTR 1.000000 # FERMI : 0.52560 # TK = 100.0 Kelvin = 1.990 mRyd # ALAT : 6.57058 # INTERV X,Y,Z : 20 20 20 # NACLS : 70 ( 0.4888E+00, 0.1990E-02)( 0.3350E-01, 0.6270E-01)( -0.2860E+00, 0.4647E+00)( -0.2008E+01, 0.4172E+01)( 0.2315E+01, 0.1964E+00)( 0.2479E+00, -0.7682E-01)( 0.3022E+00, 0.4819E+01)( ( 0.4896E+00, 0.1990E-02)( 0.3372E-01, 0.6227E-01)( -0.2846E+00, 0.4603E+00)( -0.2008E+01, 0.4089E+01)( 0.2315E+01, 0.1939E+00)( 0.2476E+00, -0.7570E-01)( 0.3041E+00, 0.4730E+01)( ( 0.4903E+00, 0.1990E-02)( 0.3407E-01, 0.6121E-01)( -0.2814E+00, 0.4530E+00)( -0.1984E+01, 0.3991E+01)( 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0.7439E-01)( 0.1507E+00, 0.2790E+00)( 0.4935E+01, 0.4342E+01)( 0.2592E+01, 0.2418E+00)( 0.1996E+00, -0.2033E-01)( 0.8032E+01, 0.4917E+01)( ( 0.5408E+00, 0.1990E-02)( 0.1518E+00, 0.7444E-01)( 0.1597E+00, 0.2889E+00)( 0.4883E+01, 0.4459E+01)( 0.2593E+01, 0.2495E+00)( 0.1954E+00, -0.2134E-01)( 0.7983E+01, 0.5050E+01)( ( 0.5416E+00, 0.1990E-02)( 0.1498E+00, 0.7320E-01)( 0.1708E+00, 0.3011E+00)( 0.4888E+01, 0.4549E+01)( 0.2597E+01, 0.2575E+00)( 0.1914E+00, -0.2349E-01)( 0.7998E+01, 0.5157E+01)( ( 0.5423E+00, 0.1990E-02)( 0.1491E+00, 0.7175E-01)( 0.1816E+00, 0.3181E+00)( 0.4944E+01, 0.4671E+01)( 0.2602E+01, 0.2685E+00)( 0.1883E+00, -0.2649E-01)( 0.8066E+01, 0.5303E+01)( ( 0.5431E+00, 0.1990E-02)( 0.1488E+00, 0.7066E-01)( 0.1879E+00, 0.3398E+00)( 0.4998E+01, 0.4852E+01)( 0.2606E+01, 0.2835E+00)( 0.1864E+00, -0.2993E-01)( 0.8127E+01, 0.5516E+01)( ( 0.5438E+00, 0.1990E-02)( 0.1485E+00, 0.6951E-01)( 0.1875E+00, 0.3628E+00)( 0.5012E+01, 0.5062E+01)( 0.2606E+01, 0.3003E+00)( 0.1855E+00, -0.3325E-01)( 0.8140E+01, 0.5761E+01)( ( 0.5445E+00, 0.1990E-02)( 0.1485E+00, 0.6793E-01)( 0.1820E+00, 0.3840E+00)( 0.4996E+01, 0.5282E+01)( 0.2603E+01, 0.3172E+00)( 0.1854E+00, -0.3607E-01)( 0.8115E+01, 0.6015E+01)( ( 0.5453E+00, 0.1990E-02)( 0.1493E+00, 0.6649E-01)( 0.1724E+00, 0.4043E+00)( 0.4939E+01, 0.5522E+01)( 0.2596E+01, 0.3345E+00)( 0.1858E+00, -0.3856E-01)( 0.8042E+01, 0.6288E+01)( ( 0.5460E+00, 0.1990E-02)( 0.1503E+00, 0.6555E-01)( 0.1562E+00, 0.4219E+00)( 0.4809E+01, 0.5751E+01)( 0.2584E+01, 0.3502E+00)( 0.1866E+00, -0.4068E-01)( 0.7886E+01, 0.6548E+01)( ( 0.5468E+00, 0.1990E-02)( 0.1511E+00, 0.6491E-01)( 0.1352E+00, 0.4323E+00)( 0.4624E+01, 0.5924E+01)( 0.2568E+01, 0.3614E+00)( 0.1879E+00, -0.4221E-01)( 0.7666E+01, 0.6741E+01)( ( 0.5475E+00, 0.1990E-02)( 0.1516E+00, 0.6419E-01)( 0.1139E+00, 0.4339E+00)( 0.4420E+01, 0.6026E+01)( 0.2551E+01, 0.3672E+00)( 0.1893E+00, -0.4305E-01)( 0.7426E+01, 0.6849E+01)( ( 0.5483E+00, 0.1990E-02)( 0.1520E+00, 0.6301E-01)( 0.9657E-01, 0.4282E+00)( 0.4225E+01, 0.6054E+01)( 0.2536E+01, 0.3681E+00)( 0.1904E+00, -0.4332E-01)( 0.7200E+01, 0.6870E+01)( ( 0.5490E+00, 0.1990E-02)( 0.1528E+00, 0.6132E-01)( 0.8625E-01, 0.4181E+00)( 0.4085E+01, 0.6016E+01)( 0.2524E+01, 0.3649E+00)( 0.1912E+00, -0.4318E-01)( 0.7039E+01, 0.6817E+01)( ( 0.5497E+00, 0.1990E-02)( 0.1543E+00, 0.5959E-01)( 0.8429E-01, 0.4089E+00)( 0.4030E+01, 0.5964E+01)( 0.2518E+01, 0.3612E+00)( 0.1913E+00, -0.4300E-01)( 0.6978E+01, 0.6751E+01)( ( 0.5505E+00, 0.1990E-02)( 0.1564E+00, 0.5833E-01)( 0.8774E-01, 0.4057E+00)( 0.4044E+01, 0.5958E+01)( 0.2515E+01, 0.3603E+00)( 0.1911E+00, -0.4327E-01)( 0.6994E+01, 0.6739E+01)( ( 0.5512E+00, 0.1990E-02)( 0.1586E+00, 0.5777E-01)( 0.9103E-01, 0.4101E+00)( 0.4076E+01, 0.6027E+01)( 0.2513E+01, 0.3641E+00)( 0.1908E+00, -0.4415E-01)( 0.7029E+01, 0.6815E+01)( ( 0.5520E+00, 0.1990E-02)( 0.1604E+00, 0.5768E-01)( 0.8984E-01, 0.4201E+00)( 0.4075E+01, 0.6163E+01)( 0.2509E+01, 0.3717E+00)( 0.1910E+00, -0.4557E-01)( 0.7025E+01, 0.6967E+01)( ( 0.5527E+00, 0.1990E-02)( 0.1618E+00, 0.5759E-01)( 0.8199E-01, 0.4328E+00)( 0.4009E+01, 0.6341E+01)( 0.2500E+01, 0.3811E+00)( 0.1920E+00, -0.4742E-01)( 0.6944E+01, 0.7165E+01)( ( 0.5535E+00, 0.1990E-02)( 0.1629E+00, 0.5726E-01)( 0.6628E-01, 0.4448E+00)( 0.3850E+01, 0.6524E+01)( 0.2485E+01, 0.3897E+00)( 0.1941E+00, -0.4912E-01)( 0.6758E+01, 0.7367E+01)( ( 0.5542E+00, 0.1990E-02)( 0.1640E+00, 0.5662E-01)( 0.4283E-01, 0.4526E+00)( 0.3600E+01, 0.6654E+01)( 0.2465E+01, 0.3939E+00)( 0.1971E+00, -0.4998E-01)( 0.6469E+01, 0.7507E+01)( ( 0.5549E+00, 0.1990E-02)( 0.1652E+00, 0.5578E-01)( 0.1263E-01, 0.4524E+00)( 0.3285E+01, 0.6693E+01)( 0.2442E+01, 0.3920E+00)( 0.2007E+00, -0.4975E-01)( 0.6105E+01, 0.7544E+01)( ( 0.5557E+00, 0.1990E-02)( 0.1666E+00, 0.5472E-01)( -0.2112E-01, 0.4386E+00)( 0.2937E+01, 0.6588E+01)( 0.2418E+01, 0.3813E+00)( 0.2043E+00, -0.4822E-01)( 0.5705E+01, 0.7415E+01)( ( 0.5564E+00, 0.1990E-02)( 0.1684E+00, 0.5327E-01)( -0.4791E-01, 0.4087E+00)( 0.2675E+01, 0.6309E+01)( 0.2400E+01, 0.3603E+00)( 0.2073E+00, -0.4521E-01)( 0.5402E+01, 0.7086E+01)( ( 0.5572E+00, 0.1990E-02)( 0.1713E+00, 0.5209E-01)( -0.5834E-01, 0.3715E+00)( 0.2605E+01, 0.5964E+01)( 0.2393E+01, 0.3355E+00)( 0.2090E+00, -0.4132E-01)( 0.5320E+01, 0.6682E+01)( ( 0.5579E+00, 0.1990E-02)( 0.1746E+00, 0.5211E-01)( -0.5436E-01, 0.3383E+00)( 0.2692E+01, 0.5696E+01)( 0.2395E+01, 0.3148E+00)( 0.2091E+00, -0.3743E-01)( 0.5417E+01, 0.6364E+01)( ( 0.5587E+00, 0.1990E-02)( 0.1772E+00, 0.5320E-01)( -0.4271E-01, 0.3135E+00)( 0.2832E+01, 0.5545E+01)( 0.2402E+01, 0.3005E+00)( 0.2081E+00, -0.3422E-01)( 0.5576E+01, 0.6178E+01)( ( 0.5594E+00, 0.1990E-02)( 0.1788E+00, 0.5455E-01)( -0.2876E-01, 0.2976E+00)( 0.2957E+01, 0.5484E+01)( 0.2410E+01, 0.2920E+00)( 0.2064E+00, -0.3225E-01)( 0.5723E+01, 0.6096E+01)( ( 0.5601E+00, 0.1990E-02)( 0.1796E+00, 0.5568E-01)( -0.1729E-01, 0.2889E+00)( 0.3034E+01, 0.5475E+01)( 0.2415E+01, 0.2879E+00)( 0.2051E+00, -0.3151E-01)( 0.5816E+01, 0.6076E+01)( ( 0.5609E+00, 0.1990E-02)( 0.1798E+00, 0.5632E-01)( -0.1137E-01, 0.2834E+00)( 0.3047E+01, 0.5467E+01)( 0.2416E+01, 0.2854E+00)( 0.2048E+00, -0.3137E-01)( 0.5836E+01, 0.6061E+01)( ( 0.5616E+00, 0.1990E-02)( 0.1795E+00, 0.5604E-01)( -0.1054E-01, 0.2755E+00)( 0.3028E+01, 0.5406E+01)( 0.2413E+01, 0.2808E+00)( 0.2058E+00, -0.3074E-01)( 0.5816E+01, 0.5988E+01)( ( 0.5624E+00, 0.1990E-02)( 0.1796E+00, 0.5482E-01)( -0.9746E-02, 0.2626E+00)( 0.3043E+01, 0.5295E+01)( 0.2411E+01, 0.2724E+00)( 0.2071E+00, -0.2878E-01)( 0.5831E+01, 0.5856E+01)( #Mo42 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kk # I1 : 2 # ISPIN : 1 IELAST : 100 # E1,E2 : 0.48884 0.56237 EFERMI : 0.52560 EFCTR 1.000000 # FERMI : 0.52560 # TK = 100.0 Kelvin = 1.990 mRyd # ALAT : 6.57058 # INTERV X,Y,Z : 20 20 20 # NACLS : 70 ( 0.4888E+00, 0.1990E-02)( -0.4728E-01, -0.6841E-01)( 0.2334E+00, -0.4394E+00)( 0.1947E+01, -0.4301E+01)( -0.2334E+01, -0.2154E+00)( -0.2355E+00, 0.8981E-01)( -0.4367E+00, -0.4935E+01)( ( 0.4896E+00, 0.1990E-02)( -0.4703E-01, -0.6847E-01)( 0.2345E+00, -0.4381E+00)( 0.1944E+01, -0.4214E+01)( -0.2333E+01, -0.2140E+00)( -0.2358E+00, 0.8863E-01)( -0.4367E+00, -0.4846E+01)( ( 0.4903E+00, 0.1990E-02)( -0.4687E-01, -0.6785E-01)( 0.2319E+00, -0.4341E+00)( 0.1922E+01, -0.4118E+01)( -0.2332E+01, -0.2111E+00)( -0.2355E+00, 0.8705E-01)( -0.4611E+00, -0.4744E+01)( ( 0.4911E+00, 0.1990E-02)( -0.4687E-01, -0.6661E-01)( 0.2280E+00, -0.4317E+00)( 0.1898E+01, -0.4017E+01)( -0.2333E+01, -0.2081E+00)( -0.2348E+00, 0.8566E-01)( -0.4889E+00, -0.4638E+01)( ( 0.4918E+00, 0.1990E-02)( -0.4736E-01, -0.6472E-01)( 0.2256E+00, -0.4300E+00)( 0.1869E+01, -0.3897E+01)( -0.2334E+01, -0.2044E+00)( -0.2342E+00, 0.8417E-01)( -0.5211E+00, -0.4512E+01)( ( 0.4925E+00, 0.1990E-02)( -0.4870E-01, -0.6254E-01)( 0.2247E+00, -0.4266E+00)( 0.1811E+01, -0.3758E+01)( -0.2335E+01, -0.1997E+00)( -0.2334E+00, 0.8235E-01)( -0.5823E+00, -0.4364E+01)( ( 0.4933E+00, 0.1990E-02)( -0.5094E-01, -0.6060E-01)( 0.2231E+00, -0.4213E+00)( 0.1709E+01, -0.3628E+01)( -0.2339E+01, -0.1951E+00)( -0.2320E+00, 0.8054E-01)( -0.6895E+00, -0.4224E+01)( ( 0.4940E+00, 0.1990E-02)( -0.5367E-01, -0.5938E-01)( 0.2212E+00, -0.4159E+00)( 0.1587E+01, -0.3539E+01)( -0.2344E+01, -0.1922E+00)( -0.2303E+00, 0.7935E-01)( -0.8196E+00, -0.4127E+01)( ( 0.4948E+00, 0.1990E-02)( -0.5640E-01, -0.5887E-01)( 0.2202E+00, -0.4087E+00)( 0.1482E+01, -0.3487E+01)( -0.2348E+01, -0.1906E+00)( -0.2289E+00, 0.7855E-01)( -0.9314E+00, -0.4067E+01)( ( 0.4955E+00, 0.1990E-02)( -0.5875E-01, -0.5889E-01)( 0.2176E+00, -0.3986E+00)( 0.1408E+01, -0.3443E+01)( -0.2351E+01, -0.1890E+00)( -0.2279E+00, 0.7763E-01)( -0.1012E+01, -0.4012E+01)( ( 0.4963E+00, 0.1990E-02)( -0.6056E-01, -0.5895E-01)( 0.2119E+00, -0.3869E+00)( 0.1352E+01, -0.3375E+01)( -0.2353E+01, -0.1861E+00)( -0.2269E+00, 0.7626E-01)( -0.1076E+01, -0.3931E+01)( ( 0.4970E+00, 0.1990E-02)( -0.6224E-01, -0.5876E-01)( 0.2019E+00, -0.3757E+00)( 0.1277E+01, -0.3285E+01)( -0.2357E+01, -0.1820E+00)( -0.2253E+00, 0.7460E-01)( -0.1166E+01, 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-0.3094E+00)( -0.1807E+00, 0.3374E-01)( -0.7832E+01, -0.6015E+01)( ( 0.5453E+00, 0.1990E-02)( -0.1542E+00, -0.7489E-01)( -0.1803E+00, -0.3863E+00)( -0.4655E+01, -0.5489E+01)( -0.2588E+01, -0.3250E+00)( -0.1808E+00, 0.3655E-01)( -0.7758E+01, -0.6238E+01)( ( 0.5460E+00, 0.1990E-02)( -0.1554E+00, -0.7466E-01)( -0.1664E+00, -0.4017E+00)( -0.4548E+01, -0.5673E+01)( -0.2577E+01, -0.3391E+00)( -0.1815E+00, 0.3902E-01)( -0.7628E+01, -0.6450E+01)( ( 0.5468E+00, 0.1990E-02)( -0.1562E+00, -0.7485E-01)( -0.1487E+00, -0.4110E+00)( -0.4403E+01, -0.5819E+01)( -0.2563E+01, -0.3493E+00)( -0.1827E+00, 0.4079E-01)( -0.7454E+01, -0.6614E+01)( ( 0.5475E+00, 0.1990E-02)( -0.1564E+00, -0.7498E-01)( -0.1310E+00, -0.4133E+00)( -0.4243E+01, -0.5915E+01)( -0.2549E+01, -0.3547E+00)( -0.1839E+00, 0.4173E-01)( -0.7263E+01, -0.6717E+01)( ( 0.5483E+00, 0.1990E-02)( -0.1563E+00, -0.7450E-01)( -0.1161E+00, -0.4097E+00)( -0.4087E+01, -0.5953E+01)( -0.2536E+01, -0.3559E+00)( -0.1847E+00, 0.4220E-01)( -0.7080E+01, 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-0.7345E-01)( -0.1020E+00, -0.4199E+00)( -0.3798E+01, -0.6394E+01)( -0.2498E+01, -0.3742E+00)( -0.1873E+00, 0.4774E-01)( -0.6750E+01, -0.7214E+01)( ( 0.5535E+00, 0.1990E-02)( -0.1641E+00, -0.7430E-01)( -0.8734E-01, -0.4317E+00)( -0.3617E+01, -0.6540E+01)( -0.2483E+01, -0.3810E+00)( -0.1890E+00, 0.4941E-01)( -0.6541E+01, -0.7377E+01)( ( 0.5542E+00, 0.1990E-02)( -0.1638E+00, -0.7481E-01)( -0.6574E-01, -0.4398E+00)( -0.3375E+01, -0.6643E+01)( -0.2464E+01, -0.3841E+00)( -0.1919E+00, 0.5058E-01)( -0.6260E+01, -0.7491E+01)( ( 0.5549E+00, 0.1990E-02)( -0.1630E+00, -0.7477E-01)( -0.3743E-01, -0.4414E+00)( -0.3068E+01, -0.6679E+01)( -0.2443E+01, -0.3815E+00)( -0.1955E+00, 0.5065E-01)( -0.5907E+01, -0.7526E+01)( ( 0.5557E+00, 0.1990E-02)( -0.1619E+00, -0.7376E-01)( -0.4403E-02, -0.4306E+00)( -0.2714E+01, -0.6576E+01)( -0.2420E+01, -0.3706E+00)( -0.1995E+00, 0.4905E-01)( -0.5500E+01, -0.7402E+01)( ( 0.5564E+00, 0.1990E-02)( -0.1615E+00, -0.7142E-01)( 0.2322E-01, -0.4034E+00)( -0.2441E+01, -0.6289E+01)( -0.2403E+01, -0.3498E+00)( -0.2025E+00, 0.4568E-01)( -0.5185E+01, -0.7068E+01)( ( 0.5572E+00, 0.1990E-02)( -0.1628E+00, -0.6872E-01)( 0.3533E-01, -0.3680E+00)( -0.2370E+01, -0.5940E+01)( -0.2398E+01, -0.3258E+00)( -0.2037E+00, 0.4157E-01)( -0.5099E+01, -0.6661E+01)( ( 0.5579E+00, 0.1990E-02)( -0.1654E+00, -0.6707E-01)( 0.3338E-01, -0.3358E+00)( -0.2445E+01, -0.5678E+01)( -0.2401E+01, -0.3062E+00)( -0.2032E+00, 0.3779E-01)( -0.5182E+01, -0.6349E+01)( ( 0.5587E+00, 0.1990E-02)( -0.1679E+00, -0.6676E-01)( 0.2365E-01, -0.3110E+00)( -0.2559E+01, -0.5522E+01)( -0.2408E+01, -0.2928E+00)( -0.2017E+00, 0.3495E-01)( -0.5313E+01, -0.6158E+01)( ( 0.5594E+00, 0.1990E-02)( -0.1699E+00, -0.6724E-01)( 0.1111E-01, -0.2943E+00)( -0.2659E+01, -0.5442E+01)( -0.2415E+01, -0.2849E+00)( -0.1997E+00, 0.3347E-01)( -0.5433E+01, -0.6055E+01)( ( 0.5601E+00, 0.1990E-02)( -0.1710E+00, -0.6809E-01)( 0.3656E-03, -0.2846E+00)( -0.2716E+01, -0.5404E+01)( -0.2421E+01, -0.2812E+00)( -0.1981E+00, 0.3327E-01)( -0.5505E+01, -0.6005E+01)( ( 0.5609E+00, 0.1990E-02)( -0.1711E+00, -0.6888E-01)( -0.5728E-02, -0.2779E+00)( -0.2718E+01, -0.5360E+01)( -0.2422E+01, -0.2792E+00)( -0.1977E+00, 0.3382E-01)( -0.5514E+01, -0.5952E+01)( ( 0.5616E+00, 0.1990E-02)( -0.1703E+00, -0.6881E-01)( -0.7454E-02, -0.2697E+00)( -0.2700E+01, -0.5261E+01)( -0.2420E+01, -0.2752E+00)( -0.1986E+00, 0.3410E-01)( -0.5497E+01, -0.5841E+01)( ( 0.5624E+00, 0.1990E-02)( -0.1694E+00, -0.6735E-01)( -0.8913E-02, -0.2575E+00)( -0.2727E+01, -0.5117E+01)( -0.2418E+01, -0.2678E+00)( -0.2003E+00, 0.3320E-01)( -0.5524E+01, -0.5677E+01)( #Mo42 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kk # I1 : 2 # ISPIN : 2 IELAST : 100 # E1,E2 : 0.48884 0.56237 EFERMI : 0.52560 EFCTR 1.000000 # FERMI : 0.52560 # TK = 100.0 Kelvin = 1.990 mRyd # ALAT : 6.57058 # INTERV X,Y,Z : 20 20 20 # NACLS : 70 ( 0.4888E+00, 0.1990E-02)( 0.4728E-01, 0.6841E-01)( -0.2334E+00, 0.4394E+00)( -0.1947E+01, 0.4301E+01)( 0.2334E+01, 0.2154E+00)( 0.2355E+00, -0.8981E-01)( 0.4367E+00, 0.4935E+01)( ( 0.4896E+00, 0.1990E-02)( 0.4703E-01, 0.6847E-01)( -0.2345E+00, 0.4381E+00)( -0.1944E+01, 0.4214E+01)( 0.2333E+01, 0.2140E+00)( 0.2358E+00, -0.8863E-01)( 0.4367E+00, 0.4846E+01)( ( 0.4903E+00, 0.1990E-02)( 0.4687E-01, 0.6785E-01)( -0.2319E+00, 0.4341E+00)( -0.1922E+01, 0.4118E+01)( 0.2332E+01, 0.2111E+00)( 0.2355E+00, -0.8705E-01)( 0.4611E+00, 0.4744E+01)( ( 0.4911E+00, 0.1990E-02)( 0.4687E-01, 0.6661E-01)( -0.2280E+00, 0.4317E+00)( -0.1898E+01, 0.4017E+01)( 0.2333E+01, 0.2081E+00)( 0.2348E+00, -0.8566E-01)( 0.4889E+00, 0.4638E+01)( ( 0.4918E+00, 0.1990E-02)( 0.4736E-01, 0.6472E-01)( -0.2256E+00, 0.4300E+00)( -0.1869E+01, 0.3897E+01)( 0.2334E+01, 0.2044E+00)( 0.2342E+00, -0.8417E-01)( 0.5211E+00, 0.4512E+01)( ( 0.4925E+00, 0.1990E-02)( 0.4870E-01, 0.6254E-01)( -0.2247E+00, 0.4266E+00)( -0.1811E+01, 0.3758E+01)( 0.2335E+01, 0.1997E+00)( 0.2334E+00, -0.8235E-01)( 0.5823E+00, 0.4364E+01)( ( 0.4933E+00, 0.1990E-02)( 0.5094E-01, 0.6060E-01)( -0.2231E+00, 0.4213E+00)( -0.1709E+01, 0.3628E+01)( 0.2339E+01, 0.1951E+00)( 0.2320E+00, -0.8054E-01)( 0.6895E+00, 0.4224E+01)( ( 0.4940E+00, 0.1990E-02)( 0.5367E-01, 0.5938E-01)( -0.2212E+00, 0.4159E+00)( -0.1587E+01, 0.3539E+01)( 0.2344E+01, 0.1922E+00)( 0.2303E+00, -0.7935E-01)( 0.8196E+00, 0.4127E+01)( ( 0.4948E+00, 0.1990E-02)( 0.5640E-01, 0.5887E-01)( -0.2202E+00, 0.4087E+00)( -0.1482E+01, 0.3487E+01)( 0.2348E+01, 0.1906E+00)( 0.2289E+00, -0.7855E-01)( 0.9314E+00, 0.4067E+01)( ( 0.4955E+00, 0.1990E-02)( 0.5875E-01, 0.5889E-01)( -0.2176E+00, 0.3986E+00)( -0.1408E+01, 0.3443E+01)( 0.2351E+01, 0.1890E+00)( 0.2279E+00, -0.7763E-01)( 0.1012E+01, 0.4012E+01)( ( 0.4963E+00, 0.1990E-02)( 0.6056E-01, 0.5895E-01)( -0.2119E+00, 0.3869E+00)( -0.1352E+01, 0.3375E+01)( 0.2353E+01, 0.1861E+00)( 0.2269E+00, -0.7626E-01)( 0.1076E+01, 0.3931E+01)( ( 0.4970E+00, 0.1990E-02)( 0.6224E-01, 0.5876E-01)( -0.2019E+00, 0.3757E+00)( -0.1277E+01, 0.3285E+01)( 0.2357E+01, 0.1820E+00)( 0.2253E+00, -0.7460E-01)( 0.1166E+01, 0.3827E+01)( ( 0.4977E+00, 0.1990E-02)( 0.6398E-01, 0.5866E-01)( -0.1884E+00, 0.3682E+00)( -0.1175E+01, 0.3213E+01)( 0.2363E+01, 0.1791E+00)( 0.2230E+00, -0.7356E-01)( 0.1286E+01, 0.3745E+01)( ( 0.4985E+00, 0.1990E-02)( 0.6537E-01, 0.5873E-01)( -0.1754E+00, 0.3661E+00)( -0.1085E+01, 0.3170E+01)( 0.2368E+01, 0.1783E+00)( 0.2209E+00, -0.7345E-01)( 0.1394E+01, 0.3699E+01)( ( 0.4992E+00, 0.1990E-02)( 0.6625E-01, 0.5849E-01)( -0.1665E+00, 0.3663E+00)( -0.1026E+01, 0.3123E+01)( 0.2372E+01, 0.1780E+00)( 0.2197E+00, -0.7360E-01)( 0.1465E+01, 0.3652E+01)( ( 0.5000E+00, 0.1990E-02)( 0.6702E-01, 0.5745E-01)( -0.1610E+00, 0.3649E+00)( -0.9760E+00, 0.3041E+01)( 0.2375E+01, 0.1763E+00)( 0.2190E+00, -0.7320E-01)( 0.1524E+01, 0.3567E+01)( ( 0.5007E+00, 0.1990E-02)( 0.6841E-01, 0.5570E-01)( -0.1558E+00, 0.3604E+00)( -0.8954E+00, 0.2930E+01)( 0.2379E+01, 0.1732E+00)( 0.2182E+00, -0.7210E-01)( 0.1614E+01, 0.3447E+01)( ( 0.5015E+00, 0.1990E-02)( 0.7081E-01, 0.5386E-01)( 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0.5370E+01)( ( 0.5431E+00, 0.1990E-02)( 0.1533E+00, 0.7798E-01)( 0.1952E+00, 0.3280E+00)( 0.4755E+01, 0.4913E+01)( 0.2598E+01, 0.2785E+00)( 0.1823E+00, -0.2731E-01)( 0.7884E+01, 0.5571E+01)( ( 0.5438E+00, 0.1990E-02)( 0.1530E+00, 0.7711E-01)( 0.1943E+00, 0.3493E+00)( 0.4750E+01, 0.5107E+01)( 0.2597E+01, 0.2941E+00)( 0.1812E+00, -0.3071E-01)( 0.7876E+01, 0.5797E+01)( ( 0.5445E+00, 0.1990E-02)( 0.1532E+00, 0.7585E-01)( 0.1890E+00, 0.3684E+00)( 0.4715E+01, 0.5296E+01)( 0.2594E+01, 0.3094E+00)( 0.1807E+00, -0.3374E-01)( 0.7832E+01, 0.6015E+01)( ( 0.5453E+00, 0.1990E-02)( 0.1542E+00, 0.7489E-01)( 0.1803E+00, 0.3863E+00)( 0.4655E+01, 0.5489E+01)( 0.2588E+01, 0.3250E+00)( 0.1808E+00, -0.3655E-01)( 0.7758E+01, 0.6238E+01)( ( 0.5460E+00, 0.1990E-02)( 0.1554E+00, 0.7466E-01)( 0.1664E+00, 0.4017E+00)( 0.4548E+01, 0.5673E+01)( 0.2577E+01, 0.3391E+00)( 0.1815E+00, -0.3902E-01)( 0.7628E+01, 0.6450E+01)( ( 0.5468E+00, 0.1990E-02)( 0.1562E+00, 0.7485E-01)( 0.1487E+00, 0.4110E+00)( 0.4403E+01, 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0.1990E-02)( 0.1618E+00, 0.7157E-01)( 0.1108E+00, 0.3973E+00)( 0.3962E+01, 0.6075E+01)( 0.2514E+01, 0.3586E+00)( 0.1858E+00, -0.4513E-01)( 0.6935E+01, 0.6857E+01)( ( 0.5520E+00, 0.1990E-02)( 0.1632E+00, 0.7244E-01)( 0.1096E+00, 0.4075E+00)( 0.3914E+01, 0.6230E+01)( 0.2508E+01, 0.3660E+00)( 0.1864E+00, -0.4627E-01)( 0.6882E+01, 0.7030E+01)( ( 0.5527E+00, 0.1990E-02)( 0.1640E+00, 0.7345E-01)( 0.1020E+00, 0.4199E+00)( 0.3798E+01, 0.6394E+01)( 0.2498E+01, 0.3742E+00)( 0.1873E+00, -0.4774E-01)( 0.6750E+01, 0.7214E+01)( ( 0.5535E+00, 0.1990E-02)( 0.1641E+00, 0.7430E-01)( 0.8734E-01, 0.4317E+00)( 0.3617E+01, 0.6540E+01)( 0.2483E+01, 0.3810E+00)( 0.1890E+00, -0.4941E-01)( 0.6541E+01, 0.7377E+01)( ( 0.5542E+00, 0.1990E-02)( 0.1638E+00, 0.7481E-01)( 0.6574E-01, 0.4398E+00)( 0.3375E+01, 0.6643E+01)( 0.2464E+01, 0.3841E+00)( 0.1919E+00, -0.5058E-01)( 0.6260E+01, 0.7491E+01)( ( 0.5549E+00, 0.1990E-02)( 0.1630E+00, 0.7477E-01)( 0.3743E-01, 0.4414E+00)( 0.3068E+01, 0.6679E+01)( 0.2443E+01, 0.3815E+00)( 0.1955E+00, -0.5065E-01)( 0.5907E+01, 0.7526E+01)( ( 0.5557E+00, 0.1990E-02)( 0.1619E+00, 0.7376E-01)( 0.4403E-02, 0.4306E+00)( 0.2714E+01, 0.6576E+01)( 0.2420E+01, 0.3706E+00)( 0.1995E+00, -0.4905E-01)( 0.5500E+01, 0.7402E+01)( ( 0.5564E+00, 0.1990E-02)( 0.1615E+00, 0.7142E-01)( -0.2322E-01, 0.4034E+00)( 0.2441E+01, 0.6289E+01)( 0.2403E+01, 0.3498E+00)( 0.2025E+00, -0.4568E-01)( 0.5185E+01, 0.7068E+01)( ( 0.5572E+00, 0.1990E-02)( 0.1628E+00, 0.6872E-01)( -0.3533E-01, 0.3680E+00)( 0.2370E+01, 0.5940E+01)( 0.2398E+01, 0.3258E+00)( 0.2037E+00, -0.4157E-01)( 0.5099E+01, 0.6661E+01)( ( 0.5579E+00, 0.1990E-02)( 0.1654E+00, 0.6707E-01)( -0.3338E-01, 0.3358E+00)( 0.2445E+01, 0.5678E+01)( 0.2401E+01, 0.3062E+00)( 0.2032E+00, -0.3779E-01)( 0.5182E+01, 0.6349E+01)( ( 0.5587E+00, 0.1990E-02)( 0.1679E+00, 0.6676E-01)( -0.2365E-01, 0.3110E+00)( 0.2559E+01, 0.5522E+01)( 0.2408E+01, 0.2928E+00)( 0.2017E+00, -0.3495E-01)( 0.5313E+01, 0.6158E+01)( ( 0.5594E+00, 0.1990E-02)( 0.1699E+00, 0.6724E-01)( -0.1111E-01, 0.2943E+00)( 0.2659E+01, 0.5442E+01)( 0.2415E+01, 0.2849E+00)( 0.1997E+00, -0.3347E-01)( 0.5433E+01, 0.6055E+01)( ( 0.5601E+00, 0.1990E-02)( 0.1710E+00, 0.6809E-01)( -0.3656E-03, 0.2846E+00)( 0.2716E+01, 0.5404E+01)( 0.2421E+01, 0.2812E+00)( 0.1981E+00, -0.3327E-01)( 0.5505E+01, 0.6005E+01)( ( 0.5609E+00, 0.1990E-02)( 0.1711E+00, 0.6888E-01)( 0.5728E-02, 0.2779E+00)( 0.2718E+01, 0.5360E+01)( 0.2422E+01, 0.2792E+00)( 0.1977E+00, -0.3382E-01)( 0.5514E+01, 0.5952E+01)( ( 0.5616E+00, 0.1990E-02)( 0.1703E+00, 0.6881E-01)( 0.7454E-02, 0.2697E+00)( 0.2700E+01, 0.5261E+01)( 0.2420E+01, 0.2752E+00)( 0.1986E+00, -0.3410E-01)( 0.5497E+01, 0.5841E+01)( ( 0.5624E+00, 0.1990E-02)( 0.1694E+00, 0.6735E-01)( 0.8913E-02, 0.2575E+00)( 0.2727E+01, 0.5117E+01)( 0.2418E+01, 0.2678E+00)( 0.2003E+00, -0.3320E-01)( 0.5524E+01, 0.5677E+01)( #Te52 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kk # I1 : 3 # ISPIN : 1 IELAST : 100 # E1,E2 : 0.48884 0.56237 EFERMI : 0.52560 EFCTR 1.000000 # FERMI : 0.52560 # TK = 100.0 Kelvin = 1.990 mRyd # ALAT : 6.57058 # INTERV X,Y,Z : 20 20 20 # NACLS : 70 ( 0.4888E+00, 0.1990E-02)( 0.1352E+00, -0.8214E-01)( 0.1888E+01, -0.1359E+01)( -0.1166E+01, -0.1737E+00)( -0.2586E+01, -0.1478E+00)( -0.1521E+00, 0.3963E-01)( -0.1880E+01, -0.1723E+01)( ( 0.4896E+00, 0.1990E-02)( 0.1369E+00, -0.8234E-01)( 0.1892E+01, -0.1347E+01)( -0.1169E+01, -0.1698E+00)( -0.2588E+01, -0.1447E+00)( -0.1503E+00, 0.3836E-01)( -0.1878E+01, -0.1705E+01)( ( 0.4903E+00, 0.1990E-02)( 0.1382E+00, -0.8181E-01)( 0.1886E+01, -0.1329E+01)( -0.1173E+01, -0.1656E+00)( -0.2590E+01, -0.1416E+00)( -0.1486E+00, 0.3690E-01)( -0.1888E+01, -0.1681E+01)( ( 0.4911E+00, 0.1990E-02)( 0.1391E+00, -0.8120E-01)( 0.1877E+01, -0.1316E+01)( -0.1177E+01, -0.1612E+00)( -0.2593E+01, -0.1386E+00)( -0.1468E+00, 0.3524E-01)( -0.1900E+01, -0.1661E+01)( ( 0.4918E+00, 0.1990E-02)( 0.1399E+00, -0.8046E-01)( 0.1875E+01, -0.1304E+01)( -0.1182E+01, -0.1562E+00)( -0.2595E+01, -0.1351E+00)( -0.1447E+00, 0.3351E-01)( -0.1906E+01, -0.1642E+01)( ( 0.4925E+00, 0.1990E-02)( 0.1405E+00, -0.7952E-01)( 0.1878E+01, -0.1285E+01)( -0.1187E+01, -0.1505E+00)( -0.2598E+01, -0.1309E+00)( -0.1424E+00, 0.3193E-01)( -0.1909E+01, -0.1614E+01)( ( 0.4933E+00, 0.1990E-02)( 0.1408E+00, -0.7866E-01)( 0.1877E+01, -0.1260E+01)( -0.1194E+01, -0.1450E+00)( -0.2602E+01, -0.1268E+00)( -0.1398E+00, 0.3064E-01)( -0.1917E+01, -0.1580E+01)( ( 0.4940E+00, 0.1990E-02)( 0.1413E+00, -0.7792E-01)( 0.1876E+01, -0.1233E+01)( -0.1201E+01, -0.1409E+00)( -0.2607E+01, -0.1240E+00)( -0.1373E+00, 0.2976E-01)( -0.1928E+01, -0.1546E+01)( ( 0.4948E+00, 0.1990E-02)( 0.1420E+00, -0.7672E-01)( 0.1874E+01, -0.1197E+01)( -0.1208E+01, -0.1381E+00)( -0.2612E+01, -0.1223E+00)( -0.1350E+00, 0.2916E-01)( -0.1939E+01, -0.1505E+01)( ( 0.4955E+00, 0.1990E-02)( 0.1421E+00, -0.7504E-01)( 0.1861E+01, -0.1154E+01)( -0.1214E+01, -0.1355E+00)( -0.2615E+01, -0.1208E+00)( -0.1330E+00, 0.2862E-01)( -0.1959E+01, -0.1457E+01)( ( 0.4963E+00, 0.1990E-02)( 0.1416E+00, -0.7350E-01)( 0.1837E+01, -0.1114E+01)( -0.1220E+01, -0.1324E+00)( -0.2618E+01, -0.1189E+00)( -0.1311E+00, 0.2795E-01)( -0.1991E+01, -0.1411E+01)( ( 0.4970E+00, 0.1990E-02)( 0.1408E+00, -0.7239E-01)( 0.1804E+01, -0.1081E+01)( -0.1226E+01, -0.1286E+00)( -0.2622E+01, -0.1163E+00)( -0.1292E+00, 0.2717E-01)( -0.2032E+01, -0.1371E+01)( ( 0.4977E+00, 0.1990E-02)( 0.1401E+00, -0.7180E-01)( 0.1768E+01, -0.1059E+01)( -0.1233E+01, -0.1256E+00)( -0.2626E+01, -0.1142E+00)( -0.1272E+00, 0.2656E-01)( -0.2078E+01, -0.1344E+01)( ( 0.4985E+00, 0.1990E-02)( 0.1397E+00, -0.7156E-01)( 0.1736E+01, -0.1047E+01)( -0.1240E+01, -0.1238E+00)( -0.2630E+01, -0.1130E+00)( -0.1253E+00, 0.2619E-01)( -0.2119E+01, -0.1329E+01)( ( 0.4992E+00, 0.1990E-02)( 0.1400E+00, -0.7118E-01)( 0.1714E+01, -0.1038E+01)( -0.1245E+01, -0.1221E+00)( -0.2632E+01, -0.1115E+00)( -0.1237E+00, 0.2584E-01)( -0.2148E+01, -0.1317E+01)( ( 0.5000E+00, 0.1990E-02)( 0.1406E+00, -0.7019E-01)( 0.1699E+01, -0.1025E+01)( -0.1250E+01, -0.1191E+00)( -0.2635E+01, -0.1088E+00)( -0.1222E+00, 0.2529E-01)( -0.2167E+01, -0.1298E+01)( ( 0.5007E+00, 0.1990E-02)( 0.1410E+00, -0.6846E-01)( 0.1686E+01, -0.1003E+01)( -0.1256E+01, -0.1150E+00)( -0.2638E+01, -0.1051E+00)( -0.1207E+00, 0.2453E-01)( -0.2188E+01, -0.1267E+01)( ( 0.5015E+00, 0.1990E-02)( 0.1407E+00, -0.6627E-01)( 0.1667E+01, -0.9733E+00)( -0.1263E+01, -0.1110E+00)( -0.2644E+01, -0.1017E+00)( -0.1189E+00, 0.2371E-01)( -0.2218E+01, -0.1229E+01)( ( 0.5022E+00, 0.1990E-02)( 0.1396E+00, -0.6416E-01)( 0.1636E+01, -0.9444E+00)( -0.1271E+01, -0.1081E+00)( -0.2650E+01, -0.9961E-01)( -0.1170E+00, 0.2302E-01)( -0.2262E+01, -0.1193E+01)( ( 0.5029E+00, 0.1990E-02)( 0.1380E+00, -0.6254E-01)( 0.1600E+01, -0.9226E+00)( -0.1280E+01, -0.1067E+00)( -0.2655E+01, -0.9901E-01)( -0.1150E+00, 0.2255E-01)( -0.2312E+01, -0.1168E+01)( ( 0.5037E+00, 0.1990E-02)( 0.1363E+00, -0.6148E-01)( 0.1563E+01, -0.9077E+00)( -0.1287E+01, -0.1063E+00)( -0.2660E+01, -0.9912E-01)( -0.1131E+00, 0.2225E-01)( -0.2361E+01, -0.1152E+01)( ( 0.5044E+00, 0.1990E-02)( 0.1347E+00, -0.6093E-01)( 0.1528E+01, -0.8979E+00)( -0.1294E+01, -0.1060E+00)( -0.2664E+01, -0.9899E-01)( -0.1112E+00, 0.2208E-01)( -0.2406E+01, -0.1142E+01)( ( 0.5052E+00, 0.1990E-02)( 0.1334E+00, -0.6053E-01)( 0.1495E+01, -0.8909E+00)( -0.1300E+01, -0.1052E+00)( -0.2667E+01, -0.9821E-01)( -0.1094E+00, 0.2201E-01)( -0.2448E+01, -0.1133E+01)( ( 0.5059E+00, 0.1990E-02)( 0.1322E+00, -0.6015E-01)( 0.1464E+01, -0.8868E+00)( -0.1306E+01, -0.1042E+00)( -0.2671E+01, -0.9718E-01)( -0.1077E+00, 0.2203E-01)( -0.2490E+01, -0.1126E+01)( ( 0.5067E+00, 0.1990E-02)( 0.1312E+00, -0.5977E-01)( 0.1435E+01, -0.8844E+00)( -0.1313E+01, -0.1031E+00)( -0.2675E+01, -0.9612E-01)( -0.1062E+00, 0.2208E-01)( -0.2528E+01, -0.1121E+01)( ( 0.5074E+00, 0.1990E-02)( 0.1301E+00, -0.5935E-01)( 0.1408E+01, -0.8810E+00)( -0.1319E+01, -0.1018E+00)( -0.2680E+01, -0.9496E-01)( -0.1048E+00, 0.2203E-01)( -0.2566E+01, -0.1115E+01)( ( 0.5081E+00, 0.1990E-02)( 0.1288E+00, 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-0.2308E+00)( -0.2784E+01, -0.2085E+00)( -0.3421E-01, 0.2120E-01)( -0.3697E+01, -0.1817E+01)( ( 0.5564E+00, 0.1990E-02)( 0.7195E-01, -0.4376E-01)( 0.7045E+00, -0.1275E+01)( -0.1584E+01, -0.2210E+00)( -0.2775E+01, -0.1989E+00)( -0.3265E-01, 0.2088E-01)( -0.3615E+01, -0.1717E+01)( ( 0.5572E+00, 0.1990E-02)( 0.7064E-01, -0.4063E-01)( 0.7287E+00, -0.1183E+01)( -0.1584E+01, -0.2090E+00)( -0.2771E+01, -0.1871E+00)( -0.3128E-01, 0.2110E-01)( -0.3587E+01, -0.1598E+01)( ( 0.5579E+00, 0.1990E-02)( 0.6847E-01, -0.3809E-01)( 0.7196E+00, -0.1101E+01)( -0.1589E+01, -0.1992E+00)( -0.2772E+01, -0.1773E+00)( -0.3020E-01, 0.2141E-01)( -0.3603E+01, -0.1494E+01)( ( 0.5587E+00, 0.1990E-02)( 0.6583E-01, -0.3626E-01)( 0.6911E+00, -0.1037E+01)( -0.1595E+01, -0.1926E+00)( -0.2775E+01, -0.1705E+00)( -0.2923E-01, 0.2171E-01)( -0.3643E+01, -0.1415E+01)( ( 0.5594E+00, 0.1990E-02)( 0.6298E-01, -0.3520E-01)( 0.6525E+00, -0.9931E+00)( -0.1602E+01, -0.1885E+00)( -0.2779E+01, -0.1662E+00)( -0.2829E-01, 0.2207E-01)( -0.3693E+01, -0.1361E+01)( ( 0.5601E+00, 0.1990E-02)( 0.6031E-01, -0.3485E-01)( 0.6155E+00, -0.9694E+00)( -0.1607E+01, -0.1859E+00)( -0.2780E+01, -0.1636E+00)( -0.2749E-01, 0.2255E-01)( -0.3739E+01, -0.1331E+01)( ( 0.5609E+00, 0.1990E-02)( 0.5806E-01, -0.3494E-01)( 0.5897E+00, -0.9589E+00)( -0.1611E+01, -0.1833E+00)( -0.2781E+01, -0.1610E+00)( -0.2696E-01, 0.2305E-01)( -0.3771E+01, -0.1315E+01)( ( 0.5616E+00, 0.1990E-02)( 0.5623E-01, -0.3510E-01)( 0.5797E+00, -0.9484E+00)( -0.1614E+01, -0.1791E+00)( -0.2780E+01, -0.1568E+00)( -0.2674E-01, 0.2334E-01)( -0.3785E+01, -0.1296E+01)( ( 0.5624E+00, 0.1990E-02)( 0.5460E-01, -0.3519E-01)( 0.5758E+00, -0.9262E+00)( -0.1619E+01, -0.1737E+00)( -0.2780E+01, -0.1508E+00)( -0.2654E-01, 0.2320E-01)( -0.3795E+01, -0.1263E+01)( #Te52 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kk # I1 : 3 # ISPIN : 2 IELAST : 100 # E1,E2 : 0.48884 0.56237 EFERMI : 0.52560 EFCTR 1.000000 # FERMI : 0.52560 # TK = 100.0 Kelvin = 1.990 mRyd # ALAT : 6.57058 # INTERV X,Y,Z : 20 20 20 # NACLS : 70 ( 0.4888E+00, 0.1990E-02)( -0.1352E+00, 0.8214E-01)( -0.1888E+01, 0.1359E+01)( 0.1166E+01, 0.1737E+00)( 0.2586E+01, 0.1478E+00)( 0.1521E+00, -0.3963E-01)( 0.1880E+01, 0.1723E+01)( ( 0.4896E+00, 0.1990E-02)( -0.1369E+00, 0.8234E-01)( -0.1892E+01, 0.1347E+01)( 0.1169E+01, 0.1698E+00)( 0.2588E+01, 0.1447E+00)( 0.1503E+00, -0.3836E-01)( 0.1878E+01, 0.1705E+01)( ( 0.4903E+00, 0.1990E-02)( -0.1382E+00, 0.8181E-01)( -0.1886E+01, 0.1329E+01)( 0.1173E+01, 0.1656E+00)( 0.2590E+01, 0.1416E+00)( 0.1486E+00, -0.3690E-01)( 0.1888E+01, 0.1681E+01)( ( 0.4911E+00, 0.1990E-02)( -0.1391E+00, 0.8120E-01)( -0.1877E+01, 0.1316E+01)( 0.1177E+01, 0.1612E+00)( 0.2593E+01, 0.1386E+00)( 0.1468E+00, -0.3524E-01)( 0.1900E+01, 0.1661E+01)( ( 0.4918E+00, 0.1990E-02)( -0.1399E+00, 0.8046E-01)( -0.1875E+01, 0.1304E+01)( 0.1182E+01, 0.1562E+00)( 0.2595E+01, 0.1351E+00)( 0.1447E+00, -0.3351E-01)( 0.1906E+01, 0.1642E+01)( ( 0.4925E+00, 0.1990E-02)( -0.1405E+00, 0.7952E-01)( -0.1878E+01, 0.1285E+01)( 0.1187E+01, 0.1505E+00)( 0.2598E+01, 0.1309E+00)( 0.1424E+00, -0.3193E-01)( 0.1909E+01, 0.1614E+01)( ( 0.4933E+00, 0.1990E-02)( -0.1408E+00, 0.7866E-01)( -0.1877E+01, 0.1260E+01)( 0.1194E+01, 0.1450E+00)( 0.2602E+01, 0.1268E+00)( 0.1398E+00, -0.3064E-01)( 0.1917E+01, 0.1580E+01)( ( 0.4940E+00, 0.1990E-02)( -0.1413E+00, 0.7792E-01)( -0.1876E+01, 0.1233E+01)( 0.1201E+01, 0.1409E+00)( 0.2607E+01, 0.1240E+00)( 0.1373E+00, -0.2976E-01)( 0.1928E+01, 0.1546E+01)( ( 0.4948E+00, 0.1990E-02)( -0.1420E+00, 0.7672E-01)( -0.1874E+01, 0.1197E+01)( 0.1208E+01, 0.1381E+00)( 0.2612E+01, 0.1223E+00)( 0.1350E+00, -0.2916E-01)( 0.1939E+01, 0.1505E+01)( ( 0.4955E+00, 0.1990E-02)( -0.1421E+00, 0.7504E-01)( -0.1861E+01, 0.1154E+01)( 0.1214E+01, 0.1355E+00)( 0.2615E+01, 0.1208E+00)( 0.1330E+00, -0.2862E-01)( 0.1959E+01, 0.1457E+01)( ( 0.4963E+00, 0.1990E-02)( -0.1416E+00, 0.7350E-01)( -0.1837E+01, 0.1114E+01)( 0.1220E+01, 0.1324E+00)( 0.2618E+01, 0.1189E+00)( 0.1311E+00, -0.2795E-01)( 0.1991E+01, 0.1411E+01)( ( 0.4970E+00, 0.1990E-02)( -0.1408E+00, 0.7239E-01)( -0.1804E+01, 0.1081E+01)( 0.1226E+01, 0.1286E+00)( 0.2622E+01, 0.1163E+00)( 0.1292E+00, -0.2717E-01)( 0.2032E+01, 0.1371E+01)( ( 0.4977E+00, 0.1990E-02)( -0.1401E+00, 0.7180E-01)( -0.1768E+01, 0.1059E+01)( 0.1233E+01, 0.1256E+00)( 0.2626E+01, 0.1142E+00)( 0.1272E+00, -0.2656E-01)( 0.2078E+01, 0.1344E+01)( ( 0.4985E+00, 0.1990E-02)( -0.1397E+00, 0.7156E-01)( -0.1736E+01, 0.1047E+01)( 0.1240E+01, 0.1238E+00)( 0.2630E+01, 0.1130E+00)( 0.1253E+00, -0.2619E-01)( 0.2119E+01, 0.1329E+01)( ( 0.4992E+00, 0.1990E-02)( -0.1400E+00, 0.7118E-01)( -0.1714E+01, 0.1038E+01)( 0.1245E+01, 0.1221E+00)( 0.2632E+01, 0.1115E+00)( 0.1237E+00, -0.2584E-01)( 0.2148E+01, 0.1317E+01)( ( 0.5000E+00, 0.1990E-02)( -0.1406E+00, 0.7019E-01)( -0.1699E+01, 0.1025E+01)( 0.1250E+01, 0.1191E+00)( 0.2635E+01, 0.1088E+00)( 0.1222E+00, -0.2529E-01)( 0.2167E+01, 0.1298E+01)( ( 0.5007E+00, 0.1990E-02)( -0.1410E+00, 0.6846E-01)( -0.1686E+01, 0.1003E+01)( 0.1256E+01, 0.1150E+00)( 0.2638E+01, 0.1051E+00)( 0.1207E+00, -0.2453E-01)( 0.2188E+01, 0.1267E+01)( ( 0.5015E+00, 0.1990E-02)( -0.1407E+00, 0.6627E-01)( -0.1667E+01, 0.9733E+00)( 0.1263E+01, 0.1110E+00)( 0.2644E+01, 0.1017E+00)( 0.1189E+00, -0.2371E-01)( 0.2218E+01, 0.1229E+01)( ( 0.5022E+00, 0.1990E-02)( -0.1396E+00, 0.6416E-01)( -0.1636E+01, 0.9444E+00)( 0.1271E+01, 0.1081E+00)( 0.2650E+01, 0.9961E-01)( 0.1170E+00, -0.2302E-01)( 0.2262E+01, 0.1193E+01)( ( 0.5029E+00, 0.1990E-02)( -0.1380E+00, 0.6254E-01)( -0.1600E+01, 0.9226E+00)( 0.1280E+01, 0.1067E+00)( 0.2655E+01, 0.9901E-01)( 0.1150E+00, -0.2255E-01)( 0.2312E+01, 0.1168E+01)( ( 0.5037E+00, 0.1990E-02)( -0.1363E+00, 0.6148E-01)( -0.1563E+01, 0.9077E+00)( 0.1287E+01, 0.1063E+00)( 0.2660E+01, 0.9912E-01)( 0.1131E+00, -0.2225E-01)( 0.2361E+01, 0.1152E+01)( ( 0.5044E+00, 0.1990E-02)( -0.1347E+00, 0.6093E-01)( -0.1528E+01, 0.8979E+00)( 0.1294E+01, 0.1060E+00)( 0.2664E+01, 0.9899E-01)( 0.1112E+00, -0.2208E-01)( 0.2406E+01, 0.1142E+01)( ( 0.5052E+00, 0.1990E-02)( -0.1334E+00, 0.6053E-01)( -0.1495E+01, 0.8909E+00)( 0.1300E+01, 0.1052E+00)( 0.2667E+01, 0.9821E-01)( 0.1094E+00, -0.2201E-01)( 0.2448E+01, 0.1133E+01)( ( 0.5059E+00, 0.1990E-02)( -0.1322E+00, 0.6015E-01)( -0.1464E+01, 0.8868E+00)( 0.1306E+01, 0.1042E+00)( 0.2671E+01, 0.9718E-01)( 0.1077E+00, -0.2203E-01)( 0.2490E+01, 0.1126E+01)( ( 0.5067E+00, 0.1990E-02)( -0.1312E+00, 0.5977E-01)( -0.1435E+01, 0.8844E+00)( 0.1313E+01, 0.1031E+00)( 0.2675E+01, 0.9612E-01)( 0.1062E+00, -0.2208E-01)( 0.2528E+01, 0.1121E+01)( ( 0.5074E+00, 0.1990E-02)( -0.1301E+00, 0.5935E-01)( -0.1408E+01, 0.8810E+00)( 0.1319E+01, 0.1018E+00)( 0.2680E+01, 0.9496E-01)( 0.1048E+00, -0.2203E-01)( 0.2566E+01, 0.1115E+01)( ( 0.5081E+00, 0.1990E-02)( -0.1288E+00, 0.5913E-01)( -0.1379E+01, 0.8804E+00)( 0.1327E+01, 0.1010E+00)( 0.2685E+01, 0.9441E-01)( 0.1032E+00, -0.2203E-01)( 0.2608E+01, 0.1113E+01)( ( 0.5089E+00, 0.1990E-02)( -0.1278E+00, 0.5922E-01)( -0.1353E+01, 0.8846E+00)( 0.1335E+01, 0.1016E+00)( 0.2691E+01, 0.9530E-01)( 0.1017E+00, -0.2221E-01)( 0.2646E+01, 0.1119E+01)( ( 0.5096E+00, 0.1990E-02)( -0.1272E+00, 0.5931E-01)( -0.1333E+01, 0.8899E+00)( 0.1341E+01, 0.1033E+00)( 0.2695E+01, 0.9727E-01)( 0.1004E+00, -0.2251E-01)( 0.2676E+01, 0.1127E+01)( ( 0.5104E+00, 0.1990E-02)( -0.1267E+00, 0.5929E-01)( -0.1318E+01, 0.8935E+00)( 0.1346E+01, 0.1052E+00)( 0.2698E+01, 0.9936E-01)( 0.9925E-01, -0.2285E-01)( 0.2699E+01, 0.1134E+01)( ( 0.5111E+00, 0.1990E-02)( -0.1264E+00, 0.5917E-01)( -0.1307E+01, 0.8940E+00)( 0.1350E+01, 0.1065E+00)( 0.2700E+01, 0.1007E+00)( 0.9840E-01, -0.2315E-01)( 0.2716E+01, 0.1137E+01)( ( 0.5119E+00, 0.1990E-02)( -0.1263E+00, 0.5868E-01)( -0.1297E+01, 0.8878E+00)( 0.1353E+01, 0.1061E+00)( 0.2702E+01, 0.1007E+00)( 0.9776E-01, -0.2318E-01)( 0.2729E+01, 0.1130E+01)( ( 0.5126E+00, 0.1990E-02)( -0.1260E+00, 0.5780E-01)( -0.1283E+01, 0.8758E+00)( 0.1357E+01, 0.1042E+00)( 0.2704E+01, 0.9954E-01)( 0.9705E-01, -0.2287E-01)( 0.2749E+01, 0.1114E+01)( ( 0.5133E+00, 0.1990E-02)( -0.1252E+00, 0.5685E-01)( -0.1261E+01, 0.8632E+00)( 0.1362E+01, 0.1018E+00)( 0.2707E+01, 0.9826E-01)( 0.9609E-01, -0.2243E-01)( 0.2780E+01, 0.1098E+01)( ( 0.5141E+00, 0.1990E-02)( -0.1242E+00, 0.5610E-01)( -0.1234E+01, 0.8555E+00)( 0.1369E+01, 0.9993E-01)( 0.2712E+01, 0.9780E-01)( 0.9491E-01, -0.2206E-01)( 0.2818E+01, 0.1087E+01)( ( 0.5148E+00, 0.1990E-02)( -0.1231E+00, 0.5568E-01)( -0.1206E+01, 0.8551E+00)( 0.1376E+01, 0.9894E-01)( 0.2716E+01, 0.9831E-01)( 0.9365E-01, -0.2186E-01)( 0.2856E+01, 0.1086E+01)( ( 0.5156E+00, 0.1990E-02)( -0.1221E+00, 0.5543E-01)( -0.1182E+01, 0.8584E+00)( 0.1383E+01, 0.9858E-01)( 0.2720E+01, 0.9954E-01)( 0.9240E-01, -0.2181E-01)( 0.2892E+01, 0.1090E+01)( ( 0.5163E+00, 0.1990E-02)( -0.1212E+00, 0.5532E-01)( -0.1159E+01, 0.8641E+00)( 0.1390E+01, 0.9901E-01)( 0.2724E+01, 0.1014E+00)( 0.9122E-01, -0.2188E-01)( 0.2925E+01, 0.1098E+01)( ( 0.5171E+00, 0.1990E-02)( -0.1204E+00, 0.5536E-01)( -0.1140E+01, 0.8729E+00)( 0.1397E+01, 0.1003E+00)( 0.2727E+01, 0.1037E+00)( 0.9015E-01, -0.2202E-01)( 0.2953E+01, 0.1110E+01)( ( 0.5178E+00, 0.1990E-02)( -0.1199E+00, 0.5541E-01)( -0.1124E+01, 0.8837E+00)( 0.1403E+01, 0.1022E+00)( 0.2729E+01, 0.1063E+00)( 0.8913E-01, -0.2219E-01)( 0.2977E+01, 0.1125E+01)( ( 0.5185E+00, 0.1990E-02)( -0.1195E+00, 0.5545E-01)( -0.1112E+01, 0.8972E+00)( 0.1408E+01, 0.1045E+00)( 0.2730E+01, 0.1089E+00)( 0.8820E-01, -0.2248E-01)( 0.2994E+01, 0.1144E+01)( ( 0.5193E+00, 0.1990E-02)( -0.1192E+00, 0.5560E-01)( -0.1109E+01, 0.9128E+00)( 0.1411E+01, 0.1064E+00)( 0.2730E+01, 0.1110E+00)( 0.8748E-01, -0.2287E-01)( 0.3000E+01, 0.1163E+01)( ( 0.5200E+00, 0.1990E-02)( -0.1193E+00, 0.5578E-01)( -0.1117E+01, 0.9246E+00)( 0.1414E+01, 0.1071E+00)( 0.2729E+01, 0.1117E+00)( 0.8708E-01, -0.2323E-01)( 0.2993E+01, 0.1176E+01)( ( 0.5208E+00, 0.1990E-02)( -0.1198E+00, 0.5570E-01)( -0.1131E+01, 0.9256E+00)( 0.1416E+01, 0.1063E+00)( 0.2727E+01, 0.1107E+00)( 0.8691E-01, -0.2336E-01)( 0.2979E+01, 0.1175E+01)( ( 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0.5624E+00, 0.1990E-02)( -0.5460E-01, 0.3519E-01)( -0.5758E+00, 0.9262E+00)( 0.1619E+01, 0.1737E+00)( 0.2780E+01, 0.1508E+00)( 0.2654E-01, -0.2320E-01)( 0.3795E+01, 0.1263E+01)( #Te52 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kk # I1 : 4 # ISPIN : 1 IELAST : 100 # E1,E2 : 0.48884 0.56237 EFERMI : 0.52560 EFCTR 1.000000 # FERMI : 0.52560 # TK = 100.0 Kelvin = 1.990 mRyd # ALAT : 6.57058 # INTERV X,Y,Z : 20 20 20 # NACLS : 70 ( 0.4888E+00, 0.1990E-02)( 0.1346E+00, -0.9111E-01)( 0.1972E+01, -0.2372E+01)( -0.1191E+01, -0.1966E+00)( -0.2627E+01, -0.1369E+00)( -0.2209E+00, 0.1903E+00)( -0.1931E+01, -0.2607E+01)( ( 0.4896E+00, 0.1990E-02)( 0.1370E+00, -0.9062E-01)( 0.2010E+01, -0.2359E+01)( -0.1190E+01, -0.1950E+00)( -0.2627E+01, -0.1347E+00)( -0.2261E+00, 0.1896E+00)( -0.1896E+01, -0.2590E+01)( ( 0.4903E+00, 0.1990E-02)( 0.1386E+00, -0.8930E-01)( 0.2030E+01, -0.2325E+01)( -0.1191E+01, -0.1921E+00)( -0.2627E+01, -0.1319E+00)( -0.2299E+00, 0.1870E+00)( -0.1879E+01, -0.2551E+01)( ( 0.4911E+00, 0.1990E-02)( 0.1397E+00, -0.8816E-01)( 0.2039E+01, -0.2290E+01)( -0.1191E+01, -0.1889E+00)( -0.2628E+01, -0.1292E+00)( -0.2328E+00, 0.1843E+00)( -0.1874E+01, -0.2512E+01)( ( 0.4918E+00, 0.1990E-02)( 0.1411E+00, -0.8699E-01)( 0.2046E+01, -0.2255E+01)( -0.1192E+01, -0.1848E+00)( -0.2629E+01, -0.1262E+00)( -0.2359E+00, 0.1815E+00)( -0.1870E+01, -0.2471E+01)( ( 0.4925E+00, 0.1990E-02)( 0.1427E+00, -0.8525E-01)( 0.2049E+01, -0.2213E+01)( -0.1193E+01, -0.1796E+00)( -0.2631E+01, -0.1226E+00)( -0.2387E+00, 0.1778E+00)( -0.1871E+01, -0.2423E+01)( ( 0.4933E+00, 0.1990E-02)( 0.1440E+00, -0.8296E-01)( 0.2044E+01, -0.2172E+01)( -0.1196E+01, -0.1743E+00)( -0.2633E+01, -0.1190E+00)( -0.2408E+00, 0.1737E+00)( -0.1883E+01, -0.2374E+01)( ( 0.4940E+00, 0.1990E-02)( 0.1451E+00, -0.8023E-01)( 0.2038E+01, -0.2134E+01)( -0.1200E+01, -0.1698E+00)( -0.2637E+01, -0.1164E+00)( -0.2429E+00, 0.1694E+00)( -0.1897E+01, -0.2331E+01)( ( 0.4948E+00, 0.1990E-02)( 0.1458E+00, -0.7684E-01)( 0.2036E+01, -0.2090E+01)( -0.1204E+01, -0.1657E+00)( -0.2639E+01, -0.1147E+00)( -0.2449E+00, 0.1641E+00)( -0.1907E+01, -0.2283E+01)( ( 0.4955E+00, 0.1990E-02)( 0.1453E+00, -0.7314E-01)( 0.2026E+01, -0.2034E+01)( -0.1208E+01, -0.1616E+00)( -0.2641E+01, -0.1128E+00)( -0.2453E+00, 0.1577E+00)( -0.1923E+01, -0.2224E+01)( ( 0.4963E+00, 0.1990E-02)( 0.1439E+00, -0.6994E-01)( 0.2002E+01, -0.1974E+01)( -0.1212E+01, -0.1570E+00)( -0.2643E+01, -0.1101E+00)( -0.2438E+00, 0.1517E+00)( -0.1953E+01, -0.2159E+01)( ( 0.4970E+00, 0.1990E-02)( 0.1421E+00, -0.6741E-01)( 0.1957E+01, -0.1917E+01)( -0.1217E+01, -0.1522E+00)( -0.2646E+01, -0.1066E+00)( -0.2411E+00, 0.1467E+00)( -0.2005E+01, -0.2097E+01)( ( 0.4977E+00, 0.1990E-02)( 0.1402E+00, -0.6556E-01)( 0.1896E+01, -0.1880E+01)( -0.1224E+01, -0.1489E+00)( -0.2650E+01, -0.1039E+00)( -0.2375E+00, 0.1435E+00)( -0.2075E+01, -0.2055E+01)( ( 0.4985E+00, 0.1990E-02)( 0.1386E+00, -0.6435E-01)( 0.1841E+01, -0.1870E+01)( -0.1230E+01, -0.1474E+00)( -0.2654E+01, -0.1025E+00)( -0.2347E+00, 0.1422E+00)( -0.2139E+01, -0.2042E+01)( ( 0.4992E+00, 0.1990E-02)( 0.1377E+00, -0.6330E-01)( 0.1807E+01, -0.1870E+01)( -0.1234E+01, -0.1461E+00)( -0.2657E+01, -0.1014E+00)( -0.2338E+00, 0.1416E+00)( -0.2180E+01, -0.2040E+01)( ( 0.5000E+00, 0.1990E-02)( 0.1372E+00, -0.6188E-01)( 0.1788E+01, -0.1860E+01)( -0.1237E+01, -0.1432E+00)( -0.2659E+01, -0.9961E-01)( -0.2341E+00, 0.1399E+00)( -0.2204E+01, -0.2025E+01)( ( 0.5007E+00, 0.1990E-02)( 0.1367E+00, -0.5990E-01)( 0.1768E+01, -0.1834E+01)( -0.1241E+01, -0.1389E+00)( -0.2662E+01, -0.9709E-01)( -0.2344E+00, 0.1369E+00)( -0.2232E+01, -0.1993E+01)( ( 0.5015E+00, 0.1990E-02)( 0.1358E+00, -0.5752E-01)( 0.1733E+01, -0.1803E+01)( -0.1246E+01, -0.1343E+00)( -0.2666E+01, -0.9470E-01)( -0.2338E+00, 0.1331E+00)( -0.2277E+01, -0.1957E+01)( ( 0.5022E+00, 0.1990E-02)( 0.1342E+00, -0.5513E-01)( 0.1685E+01, -0.1782E+01)( -0.1253E+01, -0.1307E+00)( -0.2671E+01, -0.9335E-01)( -0.2319E+00, 0.1294E+00)( -0.2336E+01, -0.1932E+01)( ( 0.5029E+00, 0.1990E-02)( 0.1322E+00, -0.5311E-01)( 0.1639E+01, -0.1777E+01)( -0.1261E+01, -0.1287E+00)( -0.2675E+01, -0.9323E-01)( -0.2294E+00, 0.1267E+00)( -0.2394E+01, -0.1926E+01)( ( 0.5037E+00, 0.1990E-02)( 0.1301E+00, -0.5151E-01)( 0.1603E+01, -0.1777E+01)( -0.1267E+01, -0.1278E+00)( -0.2678E+01, -0.9340E-01)( -0.2269E+00, 0.1245E+00)( -0.2439E+01, -0.1925E+01)( ( 0.5044E+00, 0.1990E-02)( 0.1281E+00, -0.5028E-01)( 0.1571E+01, -0.1774E+01)( -0.1273E+01, -0.1270E+00)( -0.2680E+01, -0.9286E-01)( -0.2243E+00, 0.1230E+00)( -0.2479E+01, -0.1921E+01)( ( 0.5052E+00, 0.1990E-02)( 0.1263E+00, -0.4919E-01)( 0.1536E+01, -0.1768E+01)( -0.1278E+01, -0.1260E+00)( -0.2683E+01, -0.9162E-01)( -0.2218E+00, 0.1220E+00)( -0.2520E+01, -0.1913E+01)( ( 0.5059E+00, 0.1990E-02)( 0.1246E+00, -0.4815E-01)( 0.1498E+01, -0.1767E+01)( -0.1284E+01, -0.1249E+00)( -0.2686E+01, -0.9039E-01)( -0.2198E+00, 0.1216E+00)( -0.2568E+01, -0.1908E+01)( ( 0.5067E+00, 0.1990E-02)( 0.1229E+00, -0.4719E-01)( 0.1460E+01, -0.1772E+01)( -0.1289E+01, -0.1237E+00)( -0.2689E+01, -0.8930E-01)( -0.2183E+00, 0.1214E+00)( -0.2614E+01, -0.1910E+01)( ( 0.5074E+00, 0.1990E-02)( 0.1211E+00, -0.4626E-01)( 0.1422E+01, -0.1779E+01)( -0.1295E+01, -0.1222E+00)( -0.2693E+01, -0.8809E-01)( -0.2170E+00, 0.1210E+00)( -0.2662E+01, -0.1915E+01)( ( 0.5081E+00, 0.1990E-02)( 0.1194E+00, -0.4558E-01)( 0.1382E+01, -0.1796E+01)( -0.1302E+01, -0.1212E+00)( -0.2697E+01, -0.8738E-01)( -0.2156E+00, 0.1209E+00)( -0.2714E+01, -0.1929E+01)( ( 0.5089E+00, 0.1990E-02)( 0.1180E+00, -0.4512E-01)( 0.1350E+01, -0.1826E+01)( -0.1309E+01, -0.1217E+00)( -0.2702E+01, -0.8798E-01)( -0.2147E+00, 0.1214E+00)( -0.2758E+01, -0.1960E+01)( ( 0.5096E+00, 0.1990E-02)( 0.1169E+00, -0.4457E-01)( 0.1334E+01, -0.1861E+01)( -0.1314E+01, -0.1233E+00)( -0.2705E+01, -0.8967E-01)( -0.2147E+00, 0.1220E+00)( -0.2783E+01, -0.1996E+01)( ( 0.5104E+00, 0.1990E-02)( 0.1160E+00, -0.4378E-01)( 0.1332E+01, -0.1891E+01)( -0.1318E+01, -0.1249E+00)( -0.2708E+01, -0.9157E-01)( -0.2154E+00, 0.1222E+00)( -0.2793E+01, -0.2029E+01)( ( 0.5111E+00, 0.1990E-02)( 0.1152E+00, -0.4277E-01)( 0.1343E+01, -0.1913E+01)( -0.1321E+01, -0.1256E+00)( -0.2708E+01, -0.9266E-01)( -0.2166E+00, 0.1218E+00)( -0.2788E+01, -0.2052E+01)( ( 0.5119E+00, 0.1990E-02)( 0.1143E+00, -0.4145E-01)( 0.1359E+01, -0.1917E+01)( -0.1324E+01, -0.1246E+00)( -0.2709E+01, -0.9223E-01)( -0.2179E+00, 0.1202E+00)( -0.2777E+01, -0.2055E+01)( ( 0.5126E+00, 0.1990E-02)( 0.1132E+00, -0.3992E-01)( 0.1367E+01, -0.1903E+01)( -0.1327E+01, -0.1222E+00)( -0.2710E+01, -0.9052E-01)( -0.2184E+00, 0.1179E+00)( -0.2775E+01, -0.2038E+01)( ( 0.5133E+00, 0.1990E-02)( 0.1119E+00, -0.3829E-01)( 0.1357E+01, -0.1881E+01)( -0.1332E+01, -0.1194E+00)( -0.2713E+01, -0.8845E-01)( -0.2180E+00, 0.1154E+00)( -0.2793E+01, -0.2012E+01)( ( 0.5141E+00, 0.1990E-02)( 0.1103E+00, -0.3666E-01)( 0.1329E+01, -0.1867E+01)( -0.1339E+01, -0.1174E+00)( -0.2716E+01, -0.8707E-01)( -0.2167E+00, 0.1134E+00)( -0.2833E+01, -0.1994E+01)( ( 0.5148E+00, 0.1990E-02)( 0.1086E+00, -0.3517E-01)( 0.1292E+01, -0.1867E+01)( -0.1346E+01, -0.1166E+00)( -0.2720E+01, -0.8681E-01)( -0.2149E+00, 0.1122E+00)( -0.2880E+01, -0.1994E+01)( ( 0.5156E+00, 0.1990E-02)( 0.1067E+00, -0.3383E-01)( 0.1254E+01, -0.1883E+01)( -0.1352E+01, -0.1169E+00)( -0.2724E+01, -0.8728E-01)( -0.2132E+00, 0.1118E+00)( -0.2929E+01, -0.2009E+01)( ( 0.5163E+00, 0.1990E-02)( 0.1048E+00, -0.3264E-01)( 0.1218E+01, -0.1914E+01)( -0.1358E+01, -0.1177E+00)( -0.2727E+01, -0.8816E-01)( -0.2116E+00, 0.1121E+00)( -0.2974E+01, -0.2040E+01)( ( 0.5171E+00, 0.1990E-02)( 0.1028E+00, -0.3160E-01)( 0.1194E+01, -0.1960E+01)( -0.1364E+01, -0.1188E+00)( -0.2730E+01, -0.8921E-01)( -0.2105E+00, 0.1131E+00)( -0.3008E+01, -0.2087E+01)( ( 0.5178E+00, 0.1990E-02)( 0.1010E+00, -0.3063E-01)( 0.1185E+01, -0.2017E+01)( -0.1369E+01, -0.1201E+00)( -0.2733E+01, -0.9045E-01)( -0.2100E+00, 0.1146E+00)( -0.3025E+01, -0.2144E+01)( ( 0.5185E+00, 0.1990E-02)( 0.9923E-01, -0.2973E-01)( 0.1196E+01, -0.2080E+01)( -0.1374E+01, -0.1218E+00)( -0.2734E+01, -0.9204E-01)( -0.2102E+00, 0.1164E+00)( -0.3023E+01, -0.2207E+01)( ( 0.5193E+00, 0.1990E-02)( 0.9760E-01, -0.2883E-01)( 0.1232E+01, -0.2143E+01)( -0.1378E+01, -0.1236E+00)( -0.2735E+01, -0.9364E-01)( -0.2111E+00, 0.1187E+00)( -0.2995E+01, -0.2270E+01)( ( 0.5200E+00, 0.1990E-02)( 0.9609E-01, -0.2779E-01)( 0.1294E+01, -0.2193E+01)( -0.1381E+01, -0.1249E+00)( -0.2735E+01, -0.9446E-01)( -0.2134E+00, 0.1213E+00)( -0.2939E+01, -0.2319E+01)( ( 0.5208E+00, 0.1990E-02)( 0.9456E-01, -0.2650E-01)( 0.1373E+01, -0.2218E+01)( -0.1383E+01, -0.1252E+00)( -0.2734E+01, -0.9386E-01)( -0.2171E+00, 0.1232E+00)( -0.2867E+01, -0.2341E+01)( ( 0.5215E+00, 0.1990E-02)( 0.9284E-01, -0.2506E-01)( 0.1455E+01, -0.2218E+01)( -0.1386E+01, -0.1244E+00)( -0.2734E+01, -0.9196E-01)( -0.2218E+00, 0.1242E+00)( -0.2795E+01, -0.2335E+01)( ( 0.5223E+00, 0.1990E-02)( 0.9093E-01, -0.2356E-01)( 0.1535E+01, -0.2197E+01)( -0.1389E+01, -0.1230E+00)( -0.2735E+01, -0.8927E-01)( -0.2274E+00, 0.1242E+00)( -0.2726E+01, -0.2309E+01)( ( 0.5230E+00, 0.1990E-02)( 0.8881E-01, -0.2200E-01)( 0.1610E+01, -0.2153E+01)( -0.1393E+01, -0.1208E+00)( -0.2737E+01, -0.8606E-01)( -0.2336E+00, 0.1224E+00)( -0.2665E+01, -0.2260E+01)( ( 0.5237E+00, 0.1990E-02)( 0.8639E-01, -0.2047E-01)( 0.1666E+01, -0.2090E+01)( -0.1398E+01, -0.1182E+00)( -0.2740E+01, -0.8273E-01)( -0.2392E+00, 0.1188E+00)( -0.2625E+01, -0.2192E+01)( ( 0.5245E+00, 0.1990E-02)( 0.8370E-01, -0.1915E-01)( 0.1700E+01, -0.2024E+01)( -0.1404E+01, -0.1158E+00)( -0.2744E+01, -0.7990E-01)( -0.2436E+00, 0.1145E+00)( -0.2607E+01, -0.2125E+01)( ( 0.5252E+00, 0.1990E-02)( 0.8090E-01, -0.1809E-01)( 0.1724E+01, -0.1965E+01)( -0.1410E+01, -0.1140E+00)( -0.2748E+01, -0.7785E-01)( -0.2476E+00, 0.1101E+00)( -0.2601E+01, -0.2065E+01)( ( 0.5260E+00, 0.1990E-02)( 0.7809E-01, -0.1727E-01)( 0.1749E+01, -0.1908E+01)( -0.1417E+01, -0.1128E+00)( -0.2753E+01, -0.7652E-01)( -0.2517E+00, 0.1054E+00)( -0.2594E+01, -0.2010E+01)( ( 0.5267E+00, 0.1990E-02)( 0.7536E-01, -0.1661E-01)( 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-0.2182E+00, 0.1762E-01)( -0.4038E+01, -0.1886E+01)( ( 0.5431E+00, 0.1990E-02)( 0.1263E-01, -0.2460E-01)( 0.4888E+00, -0.1628E+01)( -0.1532E+01, -0.2130E+00)( -0.2834E+01, -0.1393E+00)( -0.2176E+00, 0.1494E-01)( -0.4082E+01, -0.1990E+01)( ( 0.5438E+00, 0.1990E-02)( 0.1003E-01, -0.2721E-01)( 0.4783E+00, -0.1727E+01)( -0.1534E+01, -0.2180E+00)( -0.2834E+01, -0.1450E+00)( -0.2176E+00, 0.1158E-01)( -0.4098E+01, -0.2106E+01)( ( 0.5445E+00, 0.1990E-02)( 0.8055E-02, -0.3027E-01)( 0.4871E+00, -0.1822E+01)( -0.1536E+01, -0.2232E+00)( -0.2834E+01, -0.1511E+00)( -0.2172E+00, 0.6949E-02)( -0.4092E+01, -0.2219E+01)( ( 0.5453E+00, 0.1990E-02)( 0.7045E-02, -0.3344E-01)( 0.5129E+00, -0.1916E+01)( -0.1536E+01, -0.2297E+00)( -0.2832E+01, -0.1580E+00)( -0.2155E+00, 0.1825E-02)( -0.4064E+01, -0.2335E+01)( ( 0.5460E+00, 0.1990E-02)( 0.6974E-02, -0.3608E-01)( 0.5637E+00, -0.2003E+01)( -0.1534E+01, -0.2366E+00)( -0.2828E+01, -0.1645E+00)( -0.2128E+00, -0.2885E-02)( -0.4004E+01, -0.2443E+01)( ( 0.5468E+00, 0.1990E-02)( 0.7237E-02, -0.3780E-01)( 0.6334E+00, -0.2068E+01)( -0.1530E+01, -0.2421E+00)( -0.2822E+01, -0.1689E+00)( -0.2098E+00, -0.7122E-02)( -0.3921E+01, -0.2524E+01)( ( 0.5475E+00, 0.1990E-02)( 0.7288E-02, -0.3883E-01)( 0.7103E+00, -0.2109E+01)( -0.1525E+01, -0.2453E+00)( -0.2815E+01, -0.1705E+00)( -0.2067E+00, -0.1149E-01)( -0.3829E+01, -0.2575E+01)( ( 0.5483E+00, 0.1990E-02)( 0.7000E-02, -0.3950E-01)( 0.7861E+00, -0.2125E+01)( -0.1520E+01, -0.2457E+00)( -0.2809E+01, -0.1697E+00)( -0.2028E+00, -0.1604E-01)( -0.3738E+01, -0.2596E+01)( ( 0.5490E+00, 0.1990E-02)( 0.6321E-02, -0.4003E-01)( 0.8468E+00, -0.2116E+01)( -0.1516E+01, -0.2437E+00)( -0.2805E+01, -0.1672E+00)( -0.1979E+00, -0.2028E-01)( -0.3666E+01, -0.2587E+01)( ( 0.5497E+00, 0.1990E-02)( 0.5289E-02, -0.4070E-01)( 0.8787E+00, -0.2101E+01)( -0.1516E+01, -0.2414E+00)( -0.2803E+01, -0.1645E+00)( -0.1922E+00, -0.2374E-01)( -0.3628E+01, -0.2571E+01)( ( 0.5505E+00, 0.1990E-02)( 0.4167E-02, -0.4172E-01)( 0.8878E+00, -0.2102E+01)( -0.1519E+01, -0.2413E+00)( -0.2803E+01, -0.1633E+00)( -0.1859E+00, -0.2599E-01)( -0.3616E+01, -0.2574E+01)( ( 0.5512E+00, 0.1990E-02)( 0.3211E-02, -0.4305E-01)( 0.8944E+00, -0.2129E+01)( -0.1521E+01, -0.2444E+00)( -0.2804E+01, -0.1645E+00)( -0.1798E+00, -0.2686E-01)( -0.3607E+01, -0.2608E+01)( ( 0.5520E+00, 0.1990E-02)( 0.2591E-02, -0.4460E-01)( 0.9159E+00, -0.2180E+01)( -0.1521E+01, -0.2499E+00)( -0.2804E+01, -0.1679E+00)( -0.1747E+00, -0.2678E-01)( -0.3581E+01, -0.2669E+01)( ( 0.5527E+00, 0.1990E-02)( 0.2482E-02, -0.4623E-01)( 0.9669E+00, -0.2245E+01)( -0.1517E+01, -0.2553E+00)( -0.2800E+01, -0.1723E+00)( -0.1704E+00, -0.2686E-01)( -0.3519E+01, -0.2746E+01)( ( 0.5535E+00, 0.1990E-02)( 0.3076E-02, -0.4766E-01)( 0.1061E+01, -0.2305E+01)( -0.1511E+01, -0.2592E+00)( -0.2794E+01, -0.1760E+00)( -0.1660E+00, -0.2725E-01)( -0.3407E+01, -0.2815E+01)( ( 0.5542E+00, 0.1990E-02)( 0.4207E-02, -0.4836E-01)( 0.1189E+01, -0.2331E+01)( -0.1502E+01, -0.2607E+00)( -0.2785E+01, -0.1770E+00)( -0.1611E+00, -0.2674E-01)( -0.3255E+01, -0.2844E+01)( ( 0.5549E+00, 0.1990E-02)( 0.5396E-02, -0.4823E-01)( 0.1331E+01, -0.2313E+01)( -0.1493E+01, -0.2594E+00)( -0.2775E+01, -0.1744E+00)( -0.1572E+00, -0.2509E-01)( -0.3088E+01, -0.2820E+01)( ( 0.5557E+00, 0.1990E-02)( 0.6464E-02, -0.4734E-01)( 0.1472E+01, -0.2245E+01)( -0.1481E+01, -0.2532E+00)( -0.2765E+01, -0.1675E+00)( -0.1551E+00, -0.2361E-01)( -0.2923E+01, -0.2737E+01)( ( 0.5564E+00, 0.1990E-02)( 0.7040E-02, -0.4560E-01)( 0.1582E+01, -0.2125E+01)( -0.1473E+01, -0.2398E+00)( -0.2758E+01, -0.1559E+00)( -0.1538E+00, -0.2389E-01)( -0.2795E+01, -0.2591E+01)( ( 0.5572E+00, 0.1990E-02)( 0.6681E-02, -0.4343E-01)( 0.1634E+01, -0.1984E+01)( -0.1472E+01, -0.2234E+00)( -0.2756E+01, -0.1424E+00)( -0.1512E+00, -0.2554E-01)( -0.2739E+01, -0.2418E+01)( ( 0.5579E+00, 0.1990E-02)( 0.5463E-02, -0.4137E-01)( 0.1638E+01, -0.1855E+01)( -0.1479E+01, -0.2099E+00)( -0.2760E+01, -0.1308E+00)( -0.1471E+00, -0.2683E-01)( -0.2742E+01, -0.2264E+01)( ( 0.5587E+00, 0.1990E-02)( 0.3671E-02, -0.3966E-01)( 0.1615E+01, -0.1752E+01)( -0.1488E+01, -0.2011E+00)( -0.2766E+01, -0.1222E+00)( -0.1424E+00, -0.2707E-01)( -0.2777E+01, -0.2142E+01)( ( 0.5594E+00, 0.1990E-02)( 0.1518E-02, -0.3840E-01)( 0.1581E+01, -0.1677E+01)( -0.1497E+01, -0.1965E+00)( -0.2772E+01, -0.1165E+00)( -0.1376E+00, -0.2613E-01)( -0.2825E+01, -0.2055E+01)( ( 0.5601E+00, 0.1990E-02)( -0.6679E-03, -0.3762E-01)( 0.1552E+01, -0.1625E+01)( -0.1505E+01, -0.1952E+00)( -0.2778E+01, -0.1131E+00)( -0.1332E+00, -0.2396E-01)( -0.2865E+01, -0.1995E+01)( ( 0.5609E+00, 0.1990E-02)( -0.2670E-02, -0.3708E-01)( 0.1539E+01, -0.1581E+01)( -0.1510E+01, -0.1951E+00)( -0.2783E+01, -0.1108E+00)( -0.1303E+00, -0.2090E-01)( -0.2887E+01, -0.1945E+01)( ( 0.5616E+00, 0.1990E-02)( -0.4503E-02, -0.3648E-01)( 0.1537E+01, -0.1528E+01)( -0.1512E+01, -0.1932E+00)( -0.2787E+01, -0.1083E+00)( -0.1291E+00, -0.1814E-01)( -0.2896E+01, -0.1884E+01)( ( 0.5624E+00, 0.1990E-02)( -0.6477E-02, -0.3569E-01)( 0.1526E+01, -0.1459E+01)( -0.1515E+01, -0.1885E+00)( -0.2791E+01, -0.1052E+00)( -0.1288E+00, -0.1686E-01)( -0.2915E+01, -0.1805E+01)( #Te52 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kk # I1 : 4 # ISPIN : 2 IELAST : 100 # E1,E2 : 0.48884 0.56237 EFERMI : 0.52560 EFCTR 1.000000 # FERMI : 0.52560 # TK = 100.0 Kelvin = 1.990 mRyd # ALAT : 6.57058 # INTERV X,Y,Z : 20 20 20 # NACLS : 70 ( 0.4888E+00, 0.1990E-02)( -0.1346E+00, 0.9111E-01)( -0.1972E+01, 0.2372E+01)( 0.1191E+01, 0.1966E+00)( 0.2627E+01, 0.1369E+00)( 0.2209E+00, -0.1903E+00)( 0.1931E+01, 0.2607E+01)( ( 0.4896E+00, 0.1990E-02)( -0.1370E+00, 0.9062E-01)( -0.2010E+01, 0.2359E+01)( 0.1190E+01, 0.1950E+00)( 0.2627E+01, 0.1347E+00)( 0.2261E+00, -0.1896E+00)( 0.1896E+01, 0.2590E+01)( ( 0.4903E+00, 0.1990E-02)( -0.1386E+00, 0.8930E-01)( -0.2030E+01, 0.2325E+01)( 0.1191E+01, 0.1921E+00)( 0.2627E+01, 0.1319E+00)( 0.2299E+00, -0.1870E+00)( 0.1879E+01, 0.2551E+01)( ( 0.4911E+00, 0.1990E-02)( -0.1397E+00, 0.8816E-01)( -0.2039E+01, 0.2290E+01)( 0.1191E+01, 0.1889E+00)( 0.2628E+01, 0.1292E+00)( 0.2328E+00, -0.1843E+00)( 0.1874E+01, 0.2512E+01)( ( 0.4918E+00, 0.1990E-02)( -0.1411E+00, 0.8699E-01)( -0.2046E+01, 0.2255E+01)( 0.1192E+01, 0.1848E+00)( 0.2629E+01, 0.1262E+00)( 0.2359E+00, -0.1815E+00)( 0.1870E+01, 0.2471E+01)( ( 0.4925E+00, 0.1990E-02)( -0.1427E+00, 0.8525E-01)( -0.2049E+01, 0.2213E+01)( 0.1193E+01, 0.1796E+00)( 0.2631E+01, 0.1226E+00)( 0.2387E+00, -0.1778E+00)( 0.1871E+01, 0.2423E+01)( ( 0.4933E+00, 0.1990E-02)( -0.1440E+00, 0.8296E-01)( -0.2044E+01, 0.2172E+01)( 0.1196E+01, 0.1743E+00)( 0.2633E+01, 0.1190E+00)( 0.2408E+00, -0.1737E+00)( 0.1883E+01, 0.2374E+01)( ( 0.4940E+00, 0.1990E-02)( -0.1451E+00, 0.8023E-01)( -0.2038E+01, 0.2134E+01)( 0.1200E+01, 0.1698E+00)( 0.2637E+01, 0.1164E+00)( 0.2429E+00, -0.1694E+00)( 0.1897E+01, 0.2331E+01)( ( 0.4948E+00, 0.1990E-02)( -0.1458E+00, 0.7684E-01)( -0.2036E+01, 0.2090E+01)( 0.1204E+01, 0.1657E+00)( 0.2639E+01, 0.1147E+00)( 0.2449E+00, -0.1641E+00)( 0.1907E+01, 0.2283E+01)( ( 0.4955E+00, 0.1990E-02)( -0.1453E+00, 0.7314E-01)( -0.2026E+01, 0.2034E+01)( 0.1208E+01, 0.1616E+00)( 0.2641E+01, 0.1128E+00)( 0.2453E+00, -0.1577E+00)( 0.1923E+01, 0.2224E+01)( ( 0.4963E+00, 0.1990E-02)( -0.1439E+00, 0.6994E-01)( -0.2002E+01, 0.1974E+01)( 0.1212E+01, 0.1570E+00)( 0.2643E+01, 0.1101E+00)( 0.2438E+00, -0.1517E+00)( 0.1953E+01, 0.2159E+01)( ( 0.4970E+00, 0.1990E-02)( -0.1421E+00, 0.6741E-01)( -0.1957E+01, 0.1917E+01)( 0.1217E+01, 0.1522E+00)( 0.2646E+01, 0.1066E+00)( 0.2411E+00, -0.1467E+00)( 0.2005E+01, 0.2097E+01)( ( 0.4977E+00, 0.1990E-02)( -0.1402E+00, 0.6556E-01)( -0.1896E+01, 0.1880E+01)( 0.1224E+01, 0.1489E+00)( 0.2650E+01, 0.1039E+00)( 0.2375E+00, -0.1435E+00)( 0.2075E+01, 0.2055E+01)( ( 0.4985E+00, 0.1990E-02)( -0.1386E+00, 0.6435E-01)( -0.1841E+01, 0.1870E+01)( 0.1230E+01, 0.1474E+00)( 0.2654E+01, 0.1025E+00)( 0.2347E+00, -0.1422E+00)( 0.2139E+01, 0.2042E+01)( ( 0.4992E+00, 0.1990E-02)( -0.1377E+00, 0.6330E-01)( -0.1807E+01, 0.1870E+01)( 0.1234E+01, 0.1461E+00)( 0.2657E+01, 0.1014E+00)( 0.2338E+00, -0.1416E+00)( 0.2180E+01, 0.2040E+01)( ( 0.5000E+00, 0.1990E-02)( -0.1372E+00, 0.6188E-01)( -0.1788E+01, 0.1860E+01)( 0.1237E+01, 0.1432E+00)( 0.2659E+01, 0.9961E-01)( 0.2341E+00, -0.1399E+00)( 0.2204E+01, 0.2025E+01)( ( 0.5007E+00, 0.1990E-02)( -0.1367E+00, 0.5990E-01)( -0.1768E+01, 0.1834E+01)( 0.1241E+01, 0.1389E+00)( 0.2662E+01, 0.9709E-01)( 0.2344E+00, -0.1369E+00)( 0.2232E+01, 0.1993E+01)( ( 0.5015E+00, 0.1990E-02)( -0.1358E+00, 0.5752E-01)( -0.1733E+01, 0.1803E+01)( 0.1246E+01, 0.1343E+00)( 0.2666E+01, 0.9470E-01)( 0.2338E+00, -0.1331E+00)( 0.2277E+01, 0.1957E+01)( ( 0.5022E+00, 0.1990E-02)( -0.1342E+00, 0.5513E-01)( -0.1685E+01, 0.1782E+01)( 0.1253E+01, 0.1307E+00)( 0.2671E+01, 0.9335E-01)( 0.2319E+00, -0.1294E+00)( 0.2336E+01, 0.1932E+01)( ( 0.5029E+00, 0.1990E-02)( -0.1322E+00, 0.5311E-01)( -0.1639E+01, 0.1777E+01)( 0.1261E+01, 0.1287E+00)( 0.2675E+01, 0.9323E-01)( 0.2294E+00, -0.1267E+00)( 0.2394E+01, 0.1926E+01)( ( 0.5037E+00, 0.1990E-02)( -0.1301E+00, 0.5151E-01)( -0.1603E+01, 0.1777E+01)( 0.1267E+01, 0.1278E+00)( 0.2678E+01, 0.9340E-01)( 0.2269E+00, -0.1245E+00)( 0.2439E+01, 0.1925E+01)( ( 0.5044E+00, 0.1990E-02)( -0.1281E+00, 0.5028E-01)( -0.1571E+01, 0.1774E+01)( 0.1273E+01, 0.1270E+00)( 0.2680E+01, 0.9286E-01)( 0.2243E+00, -0.1230E+00)( 0.2479E+01, 0.1921E+01)( ( 0.5052E+00, 0.1990E-02)( -0.1263E+00, 0.4919E-01)( -0.1536E+01, 0.1768E+01)( 0.1278E+01, 0.1260E+00)( 0.2683E+01, 0.9162E-01)( 0.2218E+00, -0.1220E+00)( 0.2520E+01, 0.1913E+01)( ( 0.5059E+00, 0.1990E-02)( -0.1246E+00, 0.4815E-01)( -0.1498E+01, 0.1767E+01)( 0.1284E+01, 0.1249E+00)( 0.2686E+01, 0.9039E-01)( 0.2198E+00, -0.1216E+00)( 0.2568E+01, 0.1908E+01)( ( 0.5067E+00, 0.1990E-02)( -0.1229E+00, 0.4719E-01)( -0.1460E+01, 0.1772E+01)( 0.1289E+01, 0.1237E+00)( 0.2689E+01, 0.8930E-01)( 0.2183E+00, -0.1214E+00)( 0.2614E+01, 0.1910E+01)( ( 0.5074E+00, 0.1990E-02)( -0.1211E+00, 0.4626E-01)( -0.1422E+01, 0.1779E+01)( 0.1295E+01, 0.1222E+00)( 0.2693E+01, 0.8809E-01)( 0.2170E+00, -0.1210E+00)( 0.2662E+01, 0.1915E+01)( ( 0.5081E+00, 0.1990E-02)( -0.1194E+00, 0.4558E-01)( -0.1382E+01, 0.1796E+01)( 0.1302E+01, 0.1212E+00)( 0.2697E+01, 0.8738E-01)( 0.2156E+00, -0.1209E+00)( 0.2714E+01, 0.1929E+01)( ( 0.5089E+00, 0.1990E-02)( -0.1180E+00, 0.4512E-01)( -0.1350E+01, 0.1826E+01)( 0.1309E+01, 0.1217E+00)( 0.2702E+01, 0.8798E-01)( 0.2147E+00, -0.1214E+00)( 0.2758E+01, 0.1960E+01)( ( 0.5096E+00, 0.1990E-02)( -0.1169E+00, 0.4457E-01)( -0.1334E+01, 0.1861E+01)( 0.1314E+01, 0.1233E+00)( 0.2705E+01, 0.8967E-01)( 0.2147E+00, -0.1220E+00)( 0.2783E+01, 0.1996E+01)( ( 0.5104E+00, 0.1990E-02)( -0.1160E+00, 0.4378E-01)( -0.1332E+01, 0.1891E+01)( 0.1318E+01, 0.1249E+00)( 0.2708E+01, 0.9157E-01)( 0.2154E+00, -0.1222E+00)( 0.2793E+01, 0.2029E+01)( ( 0.5111E+00, 0.1990E-02)( -0.1152E+00, 0.4277E-01)( -0.1343E+01, 0.1913E+01)( 0.1321E+01, 0.1256E+00)( 0.2708E+01, 0.9266E-01)( 0.2166E+00, -0.1218E+00)( 0.2788E+01, 0.2052E+01)( ( 0.5119E+00, 0.1990E-02)( -0.1143E+00, 0.4145E-01)( -0.1359E+01, 0.1917E+01)( 0.1324E+01, 0.1246E+00)( 0.2709E+01, 0.9223E-01)( 0.2179E+00, -0.1202E+00)( 0.2777E+01, 0.2055E+01)( ( 0.5126E+00, 0.1990E-02)( -0.1132E+00, 0.3992E-01)( -0.1367E+01, 0.1903E+01)( 0.1327E+01, 0.1222E+00)( 0.2710E+01, 0.9052E-01)( 0.2184E+00, -0.1179E+00)( 0.2775E+01, 0.2038E+01)( ( 0.5133E+00, 0.1990E-02)( -0.1119E+00, 0.3829E-01)( -0.1357E+01, 0.1881E+01)( 0.1332E+01, 0.1194E+00)( 0.2713E+01, 0.8845E-01)( 0.2180E+00, -0.1154E+00)( 0.2793E+01, 0.2012E+01)( ( 0.5141E+00, 0.1990E-02)( -0.1103E+00, 0.3666E-01)( -0.1329E+01, 0.1867E+01)( 0.1339E+01, 0.1174E+00)( 0.2716E+01, 0.8707E-01)( 0.2167E+00, -0.1134E+00)( 0.2833E+01, 0.1994E+01)( ( 0.5148E+00, 0.1990E-02)( -0.1086E+00, 0.3517E-01)( -0.1292E+01, 0.1867E+01)( 0.1346E+01, 0.1166E+00)( 0.2720E+01, 0.8681E-01)( 0.2149E+00, -0.1122E+00)( 0.2880E+01, 0.1994E+01)( ( 0.5156E+00, 0.1990E-02)( -0.1067E+00, 0.3383E-01)( -0.1254E+01, 0.1883E+01)( 0.1352E+01, 0.1169E+00)( 0.2724E+01, 0.8728E-01)( 0.2132E+00, -0.1118E+00)( 0.2929E+01, 0.2009E+01)( ( 0.5163E+00, 0.1990E-02)( -0.1048E+00, 0.3264E-01)( -0.1218E+01, 0.1914E+01)( 0.1358E+01, 0.1177E+00)( 0.2727E+01, 0.8816E-01)( 0.2116E+00, -0.1121E+00)( 0.2974E+01, 0.2040E+01)( ( 0.5171E+00, 0.1990E-02)( -0.1028E+00, 0.3160E-01)( -0.1194E+01, 0.1960E+01)( 0.1364E+01, 0.1188E+00)( 0.2730E+01, 0.8921E-01)( 0.2105E+00, -0.1131E+00)( 0.3008E+01, 0.2087E+01)( ( 0.5178E+00, 0.1990E-02)( -0.1010E+00, 0.3063E-01)( -0.1185E+01, 0.2017E+01)( 0.1369E+01, 0.1201E+00)( 0.2733E+01, 0.9045E-01)( 0.2100E+00, -0.1146E+00)( 0.3025E+01, 0.2144E+01)( ( 0.5185E+00, 0.1990E-02)( -0.9923E-01, 0.2973E-01)( -0.1196E+01, 0.2080E+01)( 0.1374E+01, 0.1218E+00)( 0.2734E+01, 0.9204E-01)( 0.2102E+00, -0.1164E+00)( 0.3023E+01, 0.2207E+01)( ( 0.5193E+00, 0.1990E-02)( -0.9760E-01, 0.2883E-01)( -0.1232E+01, 0.2143E+01)( 0.1378E+01, 0.1236E+00)( 0.2735E+01, 0.9364E-01)( 0.2111E+00, -0.1187E+00)( 0.2995E+01, 0.2270E+01)( ( 0.5200E+00, 0.1990E-02)( -0.9609E-01, 0.2779E-01)( -0.1294E+01, 0.2193E+01)( 0.1381E+01, 0.1249E+00)( 0.2735E+01, 0.9446E-01)( 0.2134E+00, -0.1213E+00)( 0.2939E+01, 0.2319E+01)( ( 0.5208E+00, 0.1990E-02)( -0.9456E-01, 0.2650E-01)( -0.1373E+01, 0.2218E+01)( 0.1383E+01, 0.1252E+00)( 0.2734E+01, 0.9386E-01)( 0.2171E+00, -0.1232E+00)( 0.2867E+01, 0.2341E+01)( ( 0.5215E+00, 0.1990E-02)( -0.9284E-01, 0.2506E-01)( -0.1455E+01, 0.2218E+01)( 0.1386E+01, 0.1244E+00)( 0.2734E+01, 0.9196E-01)( 0.2218E+00, -0.1242E+00)( 0.2795E+01, 0.2335E+01)( ( 0.5223E+00, 0.1990E-02)( -0.9093E-01, 0.2356E-01)( -0.1535E+01, 0.2197E+01)( 0.1389E+01, 0.1230E+00)( 0.2735E+01, 0.8927E-01)( 0.2274E+00, -0.1242E+00)( 0.2726E+01, 0.2309E+01)( ( 0.5230E+00, 0.1990E-02)( -0.8881E-01, 0.2200E-01)( -0.1610E+01, 0.2153E+01)( 0.1393E+01, 0.1208E+00)( 0.2737E+01, 0.8606E-01)( 0.2336E+00, -0.1224E+00)( 0.2665E+01, 0.2260E+01)( ( 0.5237E+00, 0.1990E-02)( -0.8639E-01, 0.2047E-01)( -0.1666E+01, 0.2090E+01)( 0.1398E+01, 0.1182E+00)( 0.2740E+01, 0.8273E-01)( 0.2392E+00, -0.1188E+00)( 0.2625E+01, 0.2192E+01)( ( 0.5245E+00, 0.1990E-02)( -0.8370E-01, 0.1915E-01)( -0.1700E+01, 0.2024E+01)( 0.1404E+01, 0.1158E+00)( 0.2744E+01, 0.7990E-01)( 0.2436E+00, -0.1145E+00)( 0.2607E+01, 0.2125E+01)( ( 0.5252E+00, 0.1990E-02)( -0.8090E-01, 0.1809E-01)( -0.1724E+01, 0.1965E+01)( 0.1410E+01, 0.1140E+00)( 0.2748E+01, 0.7785E-01)( 0.2476E+00, -0.1101E+00)( 0.2601E+01, 0.2065E+01)( ( 0.5260E+00, 0.1990E-02)( -0.7809E-01, 0.1727E-01)( -0.1749E+01, 0.1908E+01)( 0.1417E+01, 0.1128E+00)( 0.2753E+01, 0.7652E-01)( 0.2517E+00, -0.1054E+00)( 0.2594E+01, 0.2010E+01)( ( 0.5267E+00, 0.1990E-02)( -0.7536E-01, 0.1661E-01)( -0.1779E+01, 0.1844E+01)( 0.1424E+01, 0.1120E+00)( 0.2757E+01, 0.7563E-01)( 0.2560E+00, -0.9959E-01)( 0.2583E+01, 0.1948E+01)( ( 0.5275E+00, 0.1990E-02)( -0.7272E-01, 0.1600E-01)( -0.1803E+01, 0.1760E+01)( 0.1432E+01, 0.1110E+00)( 0.2762E+01, 0.7478E-01)( 0.2596E+00, -0.9213E-01)( 0.2577E+01, 0.1870E+01)( ( 0.5282E+00, 0.1990E-02)( -0.7007E-01, 0.1538E-01)( -0.1805E+01, 0.1665E+01)( 0.1440E+01, 0.1102E+00)( 0.2767E+01, 0.7401E-01)( 0.2613E+00, -0.8369E-01)( 0.2593E+01, 0.1781E+01)( ( 0.5289E+00, 0.1990E-02)( -0.6733E-01, 0.1479E-01)( -0.1788E+01, 0.1572E+01)( 0.1449E+01, 0.1105E+00)( 0.2772E+01, 0.7377E-01)( 0.2614E+00, -0.7542E-01)( 0.2628E+01, 0.1696E+01)( ( 0.5297E+00, 0.1990E-02)( -0.6451E-01, 0.1429E-01)( -0.1759E+01, 0.1483E+01)( 0.1459E+01, 0.1122E+00)( 0.2778E+01, 0.7424E-01)( 0.2605E+00, -0.6754E-01)( 0.2674E+01, 0.1616E+01)( ( 0.5304E+00, 0.1990E-02)( -0.6164E-01, 0.1391E-01)( -0.1717E+01, 0.1392E+01)( 0.1469E+01, 0.1155E+00)( 0.2783E+01, 0.7536E-01)( 0.2587E+00, -0.5982E-01)( 0.2732E+01, 0.1537E+01)( ( 0.5312E+00, 0.1990E-02)( -0.5873E-01, 0.1365E-01)( -0.1655E+01, 0.1304E+01)( 0.1477E+01, 0.1201E+00)( 0.2788E+01, 0.7701E-01)( 0.2557E+00, -0.5243E-01)( 0.2808E+01, 0.1462E+01)( ( 0.5319E+00, 0.1990E-02)( -0.5580E-01, 0.1352E-01)( -0.1573E+01, 0.1230E+01)( 0.1484E+01, 0.1253E+00)( 0.2793E+01, 0.7908E-01)( 0.2514E+00, -0.4592E-01)( 0.2901E+01, 0.1402E+01)( ( 0.5327E+00, 0.1990E-02)( -0.5287E-01, 0.1353E-01)( -0.1479E+01, 0.1176E+01)( 0.1490E+01, 0.1304E+00)( 0.2797E+01, 0.8121E-01)( 0.2463E+00, -0.4083E-01)( 0.3002E+01, 0.1360E+01)( ( 0.5334E+00, 0.1990E-02)( -0.5000E-01, 0.1367E-01)( -0.1384E+01, 0.1143E+01)( 0.1496E+01, 0.1343E+00)( 0.2802E+01, 0.8302E-01)( 0.2412E+00, -0.3735E-01)( 0.3105E+01, 0.1336E+01)( ( 0.5341E+00, 0.1990E-02)( -0.4722E-01, 0.1387E-01)( -0.1293E+01, 0.1123E+01)( 0.1501E+01, 0.1372E+00)( 0.2806E+01, 0.8448E-01)( 0.2368E+00, -0.3503E-01)( 0.3204E+01, 0.1324E+01)( ( 0.5349E+00, 0.1990E-02)( -0.4446E-01, 0.1405E-01)( -0.1206E+01, 0.1110E+01)( 0.1508E+01, 0.1396E+00)( 0.2811E+01, 0.8591E-01)( 0.2332E+00, -0.3316E-01)( 0.3302E+01, 0.1317E+01)( ( 0.5356E+00, 0.1990E-02)( -0.4160E-01, 0.1421E-01)( -0.1115E+01, 0.1100E+01)( 0.1518E+01, 0.1432E+00)( 0.2817E+01, 0.8809E-01)( 0.2300E+00, -0.3131E-01)( 0.3409E+01, 0.1314E+01)( ( 0.5364E+00, 0.1990E-02)( -0.3857E-01, 0.1450E-01)( -0.1012E+01, 0.1102E+01)( 0.1528E+01, 0.1500E+00)( 0.2824E+01, 0.9215E-01)( 0.2269E+00, -0.2958E-01)( 0.3529E+01, 0.1329E+01)( ( 0.5371E+00, 0.1990E-02)( -0.3545E-01, 0.1508E-01)( -0.9053E+00, 0.1130E+01)( 0.1538E+01, 0.1611E+00)( 0.2831E+01, 0.9885E-01)( 0.2240E+00, -0.2834E-01)( 0.3652E+01, 0.1377E+01)( ( 0.5379E+00, 0.1990E-02)( -0.3245E-01, 0.1595E-01)( -0.8109E+00, 0.1185E+01)( 0.1543E+01, 0.1749E+00)( 0.2835E+01, 0.1074E+00)( 0.2214E+00, -0.2762E-01)( 0.3756E+01, 0.1456E+01)( ( 0.5386E+00, 0.1990E-02)( -0.2968E-01, 0.1697E-01)( -0.7420E+00, 0.1256E+01)( 0.1543E+01, 0.1886E+00)( 0.2836E+01, 0.1163E+00)( 0.2197E+00, -0.2722E-01)( 0.3827E+01, 0.1551E+01)( ( 0.5393E+00, 0.1990E-02)( -0.2708E-01, 0.1794E-01)( -0.6996E+00, 0.1324E+01)( 0.1540E+01, 0.1998E+00)( 0.2835E+01, 0.1239E+00)( 0.2188E+00, -0.2677E-01)( 0.3866E+01, 0.1638E+01)( ( 0.5401E+00, 0.1990E-02)( -0.2445E-01, 0.1881E-01)( -0.6674E+00, 0.1375E+01)( 0.1534E+01, 0.2068E+00)( 0.2832E+01, 0.1290E+00)( 0.2189E+00, -0.2570E-01)( 0.3892E+01, 0.1704E+01)( ( 0.5408E+00, 0.1990E-02)( -0.2162E-01, 0.1974E-01)( -0.6280E+00, 0.1418E+01)( 0.1528E+01, 0.2091E+00)( 0.2830E+01, 0.1314E+00)( 0.2192E+00, -0.2355E-01)( 0.3927E+01, 0.1754E+01)( ( 0.5416E+00, 0.1990E-02)( -0.1863E-01, 0.2094E-01)( -0.5780E+00, 0.1467E+01)( 0.1527E+01, 0.2086E+00)( 0.2829E+01, 0.1326E+00)( 0.2190E+00, -0.2059E-01)( 0.3979E+01, 0.1809E+01)( ( 0.5423E+00, 0.1990E-02)( -0.1558E-01, 0.2252E-01)( -0.5258E+00, 0.1537E+01)( 0.1529E+01, 0.2093E+00)( 0.2831E+01, 0.1348E+00)( 0.2182E+00, -0.1762E-01)( 0.4038E+01, 0.1886E+01)( ( 0.5431E+00, 0.1990E-02)( -0.1263E-01, 0.2460E-01)( -0.4888E+00, 0.1628E+01)( 0.1532E+01, 0.2130E+00)( 0.2834E+01, 0.1393E+00)( 0.2176E+00, -0.1494E-01)( 0.4082E+01, 0.1990E+01)( ( 0.5438E+00, 0.1990E-02)( -0.1003E-01, 0.2721E-01)( -0.4783E+00, 0.1727E+01)( 0.1534E+01, 0.2180E+00)( 0.2834E+01, 0.1450E+00)( 0.2176E+00, -0.1158E-01)( 0.4098E+01, 0.2106E+01)( ( 0.5445E+00, 0.1990E-02)( -0.8055E-02, 0.3027E-01)( -0.4871E+00, 0.1822E+01)( 0.1536E+01, 0.2232E+00)( 0.2834E+01, 0.1511E+00)( 0.2172E+00, -0.6949E-02)( 0.4092E+01, 0.2219E+01)( ( 0.5453E+00, 0.1990E-02)( -0.7045E-02, 0.3344E-01)( -0.5129E+00, 0.1916E+01)( 0.1536E+01, 0.2297E+00)( 0.2832E+01, 0.1580E+00)( 0.2155E+00, -0.1825E-02)( 0.4064E+01, 0.2335E+01)( ( 0.5460E+00, 0.1990E-02)( -0.6974E-02, 0.3608E-01)( -0.5637E+00, 0.2003E+01)( 0.1534E+01, 0.2366E+00)( 0.2828E+01, 0.1645E+00)( 0.2128E+00, 0.2885E-02)( 0.4004E+01, 0.2443E+01)( ( 0.5468E+00, 0.1990E-02)( -0.7237E-02, 0.3780E-01)( -0.6334E+00, 0.2068E+01)( 0.1530E+01, 0.2421E+00)( 0.2822E+01, 0.1689E+00)( 0.2098E+00, 0.7122E-02)( 0.3921E+01, 0.2524E+01)( ( 0.5475E+00, 0.1990E-02)( -0.7288E-02, 0.3883E-01)( -0.7103E+00, 0.2109E+01)( 0.1525E+01, 0.2453E+00)( 0.2815E+01, 0.1705E+00)( 0.2067E+00, 0.1149E-01)( 0.3829E+01, 0.2575E+01)( ( 0.5483E+00, 0.1990E-02)( -0.7000E-02, 0.3950E-01)( -0.7861E+00, 0.2125E+01)( 0.1520E+01, 0.2457E+00)( 0.2809E+01, 0.1697E+00)( 0.2028E+00, 0.1604E-01)( 0.3738E+01, 0.2596E+01)( ( 0.5490E+00, 0.1990E-02)( -0.6321E-02, 0.4003E-01)( -0.8468E+00, 0.2116E+01)( 0.1516E+01, 0.2437E+00)( 0.2805E+01, 0.1672E+00)( 0.1979E+00, 0.2028E-01)( 0.3666E+01, 0.2587E+01)( ( 0.5497E+00, 0.1990E-02)( -0.5289E-02, 0.4070E-01)( -0.8787E+00, 0.2101E+01)( 0.1516E+01, 0.2414E+00)( 0.2803E+01, 0.1645E+00)( 0.1922E+00, 0.2374E-01)( 0.3628E+01, 0.2571E+01)( ( 0.5505E+00, 0.1990E-02)( -0.4167E-02, 0.4172E-01)( -0.8878E+00, 0.2102E+01)( 0.1519E+01, 0.2413E+00)( 0.2803E+01, 0.1633E+00)( 0.1859E+00, 0.2599E-01)( 0.3616E+01, 0.2574E+01)( ( 0.5512E+00, 0.1990E-02)( -0.3211E-02, 0.4305E-01)( -0.8944E+00, 0.2129E+01)( 0.1521E+01, 0.2444E+00)( 0.2804E+01, 0.1645E+00)( 0.1798E+00, 0.2686E-01)( 0.3607E+01, 0.2608E+01)( ( 0.5520E+00, 0.1990E-02)( -0.2591E-02, 0.4460E-01)( -0.9159E+00, 0.2180E+01)( 0.1521E+01, 0.2499E+00)( 0.2804E+01, 0.1679E+00)( 0.1747E+00, 0.2678E-01)( 0.3581E+01, 0.2669E+01)( ( 0.5527E+00, 0.1990E-02)( -0.2482E-02, 0.4623E-01)( -0.9669E+00, 0.2245E+01)( 0.1517E+01, 0.2553E+00)( 0.2800E+01, 0.1723E+00)( 0.1704E+00, 0.2686E-01)( 0.3519E+01, 0.2746E+01)( ( 0.5535E+00, 0.1990E-02)( -0.3076E-02, 0.4766E-01)( -0.1061E+01, 0.2305E+01)( 0.1511E+01, 0.2592E+00)( 0.2794E+01, 0.1760E+00)( 0.1660E+00, 0.2725E-01)( 0.3407E+01, 0.2815E+01)( ( 0.5542E+00, 0.1990E-02)( -0.4207E-02, 0.4836E-01)( -0.1189E+01, 0.2331E+01)( 0.1502E+01, 0.2607E+00)( 0.2785E+01, 0.1770E+00)( 0.1611E+00, 0.2674E-01)( 0.3255E+01, 0.2844E+01)( ( 0.5549E+00, 0.1990E-02)( -0.5396E-02, 0.4823E-01)( -0.1331E+01, 0.2313E+01)( 0.1493E+01, 0.2594E+00)( 0.2775E+01, 0.1744E+00)( 0.1572E+00, 0.2509E-01)( 0.3088E+01, 0.2820E+01)( ( 0.5557E+00, 0.1990E-02)( -0.6464E-02, 0.4734E-01)( -0.1472E+01, 0.2245E+01)( 0.1481E+01, 0.2532E+00)( 0.2765E+01, 0.1675E+00)( 0.1551E+00, 0.2361E-01)( 0.2923E+01, 0.2737E+01)( ( 0.5564E+00, 0.1990E-02)( -0.7040E-02, 0.4560E-01)( -0.1582E+01, 0.2125E+01)( 0.1473E+01, 0.2398E+00)( 0.2758E+01, 0.1559E+00)( 0.1538E+00, 0.2389E-01)( 0.2795E+01, 0.2591E+01)( ( 0.5572E+00, 0.1990E-02)( -0.6681E-02, 0.4343E-01)( -0.1634E+01, 0.1984E+01)( 0.1472E+01, 0.2234E+00)( 0.2756E+01, 0.1424E+00)( 0.1512E+00, 0.2554E-01)( 0.2739E+01, 0.2418E+01)( ( 0.5579E+00, 0.1990E-02)( -0.5463E-02, 0.4137E-01)( -0.1638E+01, 0.1855E+01)( 0.1479E+01, 0.2099E+00)( 0.2760E+01, 0.1308E+00)( 0.1471E+00, 0.2683E-01)( 0.2742E+01, 0.2264E+01)( ( 0.5587E+00, 0.1990E-02)( -0.3671E-02, 0.3966E-01)( -0.1615E+01, 0.1752E+01)( 0.1488E+01, 0.2011E+00)( 0.2766E+01, 0.1222E+00)( 0.1424E+00, 0.2707E-01)( 0.2777E+01, 0.2142E+01)( ( 0.5594E+00, 0.1990E-02)( -0.1518E-02, 0.3840E-01)( -0.1581E+01, 0.1677E+01)( 0.1497E+01, 0.1965E+00)( 0.2772E+01, 0.1165E+00)( 0.1376E+00, 0.2613E-01)( 0.2825E+01, 0.2055E+01)( ( 0.5601E+00, 0.1990E-02)( 0.6679E-03, 0.3762E-01)( -0.1552E+01, 0.1625E+01)( 0.1505E+01, 0.1952E+00)( 0.2778E+01, 0.1131E+00)( 0.1332E+00, 0.2396E-01)( 0.2865E+01, 0.1995E+01)( ( 0.5609E+00, 0.1990E-02)( 0.2670E-02, 0.3708E-01)( -0.1539E+01, 0.1581E+01)( 0.1510E+01, 0.1951E+00)( 0.2783E+01, 0.1108E+00)( 0.1303E+00, 0.2090E-01)( 0.2887E+01, 0.1945E+01)( ( 0.5616E+00, 0.1990E-02)( 0.4503E-02, 0.3648E-01)( -0.1537E+01, 0.1528E+01)( 0.1512E+01, 0.1932E+00)( 0.2787E+01, 0.1083E+00)( 0.1291E+00, 0.1814E-01)( 0.2896E+01, 0.1884E+01)( ( 0.5624E+00, 0.1990E-02)( 0.6477E-02, 0.3569E-01)( -0.1526E+01, 0.1459E+01)( 0.1515E+01, 0.1885E+00)( 0.2791E+01, 0.1052E+00)( 0.1288E+00, 0.1686E-01)( 0.2915E+01, 0.1805E+01)( #Te52 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kk # I1 : 5 # ISPIN : 1 IELAST : 100 # E1,E2 : 0.48884 0.56237 EFERMI : 0.52560 EFCTR 1.000000 # FERMI : 0.52560 # TK = 100.0 Kelvin = 1.990 mRyd # ALAT : 6.57058 # INTERV X,Y,Z : 20 20 20 # NACLS : 70 ( 0.4888E+00, 0.1990E-02)( 0.1416E+00, -0.7956E-01)( 0.1960E+01, -0.1292E+01)( -0.1115E+01, -0.1569E+00)( -0.2523E+01, -0.1336E+00)( -0.1289E+00, 0.2630E-01)( -0.1666E+01, -0.1636E+01)( ( 0.4896E+00, 0.1990E-02)( 0.1437E+00, -0.7980E-01)( 0.1957E+01, -0.1270E+01)( 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-0.2999E-01, 0.7877E-02)( -0.3808E+01, -0.7622E+00)( ( 0.5379E+00, 0.1990E-02)( 0.6064E-01, -0.3719E-01)( 0.3560E+00, -0.5757E+00)( -0.1508E+01, -0.1072E+00)( -0.2758E+01, -0.9755E-01)( -0.2732E-01, 0.8274E-02)( -0.3877E+01, -0.8094E+00)( ( 0.5386E+00, 0.1990E-02)( 0.5769E-01, -0.3949E-01)( 0.3122E+00, -0.6137E+00)( -0.1514E+01, -0.1153E+00)( -0.2761E+01, -0.1046E+00)( -0.2469E-01, 0.8883E-02)( -0.3930E+01, -0.8643E+00)( ( 0.5393E+00, 0.1990E-02)( 0.5522E-01, -0.4170E-01)( 0.2787E+00, -0.6502E+00)( -0.1517E+01, -0.1225E+00)( -0.2763E+01, -0.1109E+00)( -0.2210E-01, 0.9619E-02)( -0.3968E+01, -0.9157E+00)( ( 0.5401E+00, 0.1990E-02)( 0.5277E-01, -0.4362E-01)( 0.2486E+00, -0.6806E+00)( -0.1519E+01, -0.1278E+00)( -0.2763E+01, -0.1154E+00)( -0.1946E-01, 0.1049E-01)( -0.4001E+01, -0.9570E+00)( ( 0.5408E+00, 0.1990E-02)( 0.4989E-01, -0.4553E-01)( 0.2142E+00, -0.7081E+00)( -0.1522E+01, -0.1315E+00)( -0.2765E+01, -0.1190E+00)( -0.1676E-01, 0.1161E-01)( -0.4040E+01, -0.9925E+00)( ( 0.5416E+00, 0.1990E-02)( 0.4649E-01, -0.4797E-01)( 0.1736E+00, -0.7399E+00)( -0.1527E+01, -0.1349E+00)( -0.2767E+01, -0.1228E+00)( -0.1409E-01, 0.1303E-01)( -0.4088E+01, -0.1033E+01)( ( 0.5423E+00, 0.1990E-02)( 0.4288E-01, -0.5145E-01)( 0.1304E+00, -0.7834E+00)( -0.1532E+01, -0.1393E+00)( -0.2770E+01, -0.1278E+00)( -0.1151E-01, 0.1469E-01)( -0.4141E+01, -0.1087E+01)( ( 0.5431E+00, 0.1990E-02)( 0.3959E-01, -0.5616E-01)( 0.9352E-01, -0.8407E+00)( -0.1537E+01, -0.1454E+00)( -0.2773E+01, -0.1341E+00)( -0.8975E-02, 0.1662E-01)( -0.4185E+01, -0.1160E+01)( ( 0.5438E+00, 0.1990E-02)( 0.3716E-01, -0.6205E-01)( 0.6948E-01, -0.9062E+00)( -0.1541E+01, -0.1524E+00)( -0.2773E+01, -0.1409E+00)( -0.6511E-02, 0.1896E-01)( -0.4214E+01, -0.1243E+01)( ( 0.5445E+00, 0.1990E-02)( 0.3611E-01, -0.6900E-01)( 0.5738E-01, -0.9753E+00)( -0.1543E+01, -0.1597E+00)( -0.2773E+01, -0.1475E+00)( -0.4368E-02, 0.2180E-01)( -0.4227E+01, -0.1330E+01)( ( 0.5453E+00, 0.1990E-02)( 0.3728E-01, -0.7657E-01)( 0.6029E-01, -0.1049E+01)( -0.1544E+01, -0.1672E+00)( -0.2771E+01, -0.1542E+00)( -0.2810E-02, 0.2495E-01)( -0.4221E+01, -0.1422E+01)( ( 0.5460E+00, 0.1990E-02)( 0.4108E-01, -0.8323E-01)( 0.8425E-01, -0.1118E+01)( -0.1543E+01, -0.1741E+00)( -0.2768E+01, -0.1605E+00)( -0.1812E-02, 0.2808E-01)( -0.4188E+01, -0.1508E+01)( ( 0.5468E+00, 0.1990E-02)( 0.4636E-01, -0.8773E-01)( 0.1238E+00, -0.1171E+01)( -0.1540E+01, -0.1791E+00)( -0.2764E+01, -0.1655E+00)( -0.1140E-02, 0.3115E-01)( -0.4135E+01, -0.1572E+01)( ( 0.5475E+00, 0.1990E-02)( 0.5181E-01, -0.9018E-01)( 0.1680E+00, -0.1205E+01)( -0.1537E+01, -0.1820E+00)( -0.2759E+01, -0.1688E+00)( -0.8219E-03, 0.3432E-01)( -0.4077E+01, -0.1612E+01)( ( 0.5483E+00, 0.1990E-02)( 0.5694E-01, -0.9109E-01)( 0.2087E+00, -0.1222E+01)( -0.1535E+01, -0.1827E+00)( -0.2754E+01, -0.1702E+00)( -0.1069E-02, 0.3750E-01)( -0.4024E+01, -0.1628E+01)( ( 0.5490E+00, 0.1990E-02)( 0.6136E-01, -0.9063E-01)( 0.2382E+00, -0.1226E+01)( -0.1533E+01, -0.1816E+00)( -0.2751E+01, -0.1699E+00)( -0.1878E-02, 0.4042E-01)( -0.3986E+01, -0.1628E+01)( ( 0.5497E+00, 0.1990E-02)( 0.6456E-01, -0.8937E-01)( 0.2518E+00, -0.1229E+01)( -0.1535E+01, -0.1800E+00)( -0.2749E+01, -0.1693E+00)( -0.3066E-02, 0.4298E-01)( -0.3970E+01, -0.1625E+01)( ( 0.5505E+00, 0.1990E-02)( 0.6654E-01, -0.8813E-01)( 0.2546E+00, -0.1243E+01)( -0.1538E+01, -0.1797E+00)( -0.2749E+01, -0.1700E+00)( -0.4577E-02, 0.4517E-01)( -0.3970E+01, -0.1635E+01)( ( 0.5512E+00, 0.1990E-02)( 0.6781E-01, -0.8753E-01)( 0.2581E+00, -0.1271E+01)( -0.1541E+01, -0.1815E+00)( -0.2749E+01, -0.1724E+00)( -0.6316E-02, 0.4690E-01)( -0.3971E+01, -0.1666E+01)( ( 0.5520E+00, 0.1990E-02)( 0.6907E-01, -0.8769E-01)( 0.2727E+00, -0.1312E+01)( -0.1544E+01, -0.1848E+00)( -0.2748E+01, -0.1763E+00)( -0.8027E-02, 0.4826E-01)( -0.3958E+01, -0.1713E+01)( ( 0.5527E+00, 0.1990E-02)( 0.7094E-01, -0.8838E-01)( 0.3067E+00, -0.1360E+01)( -0.1545E+01, -0.1890E+00)( -0.2745E+01, -0.1811E+00)( -0.9926E-02, 0.4965E-01)( -0.3922E+01, -0.1768E+01)( ( 0.5535E+00, 0.1990E-02)( 0.7388E-01, -0.8899E-01)( 0.3668E+00, -0.1402E+01)( -0.1544E+01, -0.1932E+00)( -0.2739E+01, -0.1858E+00)( -0.1269E-01, 0.5067E-01)( -0.3855E+01, -0.1819E+01)( ( 0.5542E+00, 0.1990E-02)( 0.7770E-01, -0.8855E-01)( 0.4489E+00, -0.1421E+01)( -0.1540E+01, -0.1959E+00)( -0.2731E+01, -0.1889E+00)( -0.1593E-01, 0.5022E-01)( -0.3761E+01, -0.1844E+01)( ( 0.5549E+00, 0.1990E-02)( 0.8161E-01, -0.8681E-01)( 0.5397E+00, -0.1410E+01)( -0.1535E+01, -0.1962E+00)( -0.2721E+01, -0.1890E+00)( -0.1835E-01, 0.4831E-01)( -0.3653E+01, -0.1834E+01)( ( 0.5557E+00, 0.1990E-02)( 0.8527E-01, -0.8373E-01)( 0.6280E+00, -0.1364E+01)( -0.1529E+01, -0.1927E+00)( -0.2710E+01, -0.1847E+00)( -0.1942E-01, 0.4593E-01)( -0.3546E+01, -0.1779E+01)( ( 0.5564E+00, 0.1990E-02)( 0.8782E-01, -0.7921E-01)( 0.6932E+00, -0.1283E+01)( -0.1526E+01, -0.1847E+00)( -0.2702E+01, -0.1754E+00)( -0.1951E-01, 0.4385E-01)( -0.3466E+01, -0.1678E+01)( ( 0.5572E+00, 0.1990E-02)( 0.8847E-01, -0.7421E-01)( 0.7170E+00, -0.1186E+01)( -0.1527E+01, -0.1752E+00)( -0.2700E+01, -0.1642E+00)( -0.1923E-01, 0.4216E-01)( -0.3441E+01, -0.1558E+01)( ( 0.5579E+00, 0.1990E-02)( 0.8760E-01, -0.6983E-01)( 0.7049E+00, -0.1100E+01)( -0.1533E+01, -0.1676E+00)( -0.2701E+01, -0.1550E+00)( -0.1871E-01, 0.4056E-01)( -0.3460E+01, -0.1452E+01)( ( 0.5587E+00, 0.1990E-02)( 0.8588E-01, -0.6634E-01)( 0.6712E+00, -0.1034E+01)( -0.1540E+01, -0.1630E+00)( -0.2705E+01, -0.1485E+00)( -0.1776E-01, 0.3903E-01)( -0.3505E+01, -0.1373E+01)( ( 0.5594E+00, 0.1990E-02)( 0.8370E-01, -0.6382E-01)( 0.6278E+00, -0.9913E+00)( -0.1547E+01, -0.1606E+00)( -0.2708E+01, -0.1442E+00)( -0.1637E-01, 0.3787E-01)( -0.3560E+01, -0.1322E+01)( ( 0.5601E+00, 0.1990E-02)( 0.8156E-01, -0.6232E-01)( 0.5876E+00, -0.9704E+00)( -0.1553E+01, -0.1598E+00)( -0.2710E+01, -0.1413E+00)( -0.1484E-01, 0.3720E-01)( -0.3609E+01, -0.1297E+01)( ( 0.5609E+00, 0.1990E-02)( 0.8002E-01, -0.6148E-01)( 0.5607E+00, -0.9631E+00)( -0.1557E+01, -0.1592E+00)( -0.2712E+01, -0.1385E+00)( -0.1338E-01, 0.3696E-01)( -0.3641E+01, -0.1285E+01)( ( 0.5616E+00, 0.1990E-02)( 0.7917E-01, -0.6060E-01)( 0.5510E+00, -0.9548E+00)( -0.1560E+01, -0.1569E+00)( -0.2713E+01, -0.1348E+00)( -0.1221E-01, 0.3695E-01)( -0.3654E+01, -0.1270E+01)( ( 0.5624E+00, 0.1990E-02)( 0.7840E-01, -0.5926E-01)( 0.5467E+00, -0.9330E+00)( -0.1563E+01, -0.1529E+00)( -0.2715E+01, -0.1304E+00)( -0.1122E-01, 0.3687E-01)( -0.3664E+01, -0.1239E+01)( #Te52 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kk # I1 : 5 # ISPIN : 2 IELAST : 100 # E1,E2 : 0.48884 0.56237 EFERMI : 0.52560 EFCTR 1.000000 # FERMI : 0.52560 # TK = 100.0 Kelvin = 1.990 mRyd # ALAT : 6.57058 # INTERV X,Y,Z : 20 20 20 # NACLS : 70 ( 0.4888E+00, 0.1990E-02)( -0.1416E+00, 0.7956E-01)( -0.1960E+01, 0.1292E+01)( 0.1115E+01, 0.1569E+00)( 0.2523E+01, 0.1336E+00)( 0.1289E+00, -0.2630E-01)( 0.1666E+01, 0.1636E+01)( ( 0.4896E+00, 0.1990E-02)( -0.1437E+00, 0.7980E-01)( -0.1957E+01, 0.1270E+01)( 0.1119E+01, 0.1533E+00)( 0.2525E+01, 0.1309E+00)( 0.1265E+00, -0.2484E-01)( 0.1670E+01, 0.1610E+01)( ( 0.4903E+00, 0.1990E-02)( -0.1455E+00, 0.7891E-01)( -0.1946E+01, 0.1244E+01)( 0.1123E+01, 0.1493E+00)( 0.2527E+01, 0.1279E+00)( 0.1242E+00, -0.2328E-01)( 0.1683E+01, 0.1577E+01)( ( 0.4911E+00, 0.1990E-02)( -0.1467E+00, 0.7758E-01)( -0.1932E+01, 0.1221E+01)( 0.1127E+01, 0.1452E+00)( 0.2530E+01, 0.1248E+00)( 0.1217E+00, -0.2164E-01)( 0.1700E+01, 0.1547E+01)( ( 0.4918E+00, 0.1990E-02)( -0.1476E+00, 0.7606E-01)( -0.1921E+01, 0.1197E+01)( 0.1131E+01, 0.1404E+00)( 0.2532E+01, 0.1214E+00)( 0.1190E+00, -0.2007E-01)( 0.1714E+01, 0.1515E+01)( ( 0.4925E+00, 0.1990E-02)( -0.1482E+00, 0.7436E-01)( -0.1909E+01, 0.1168E+01)( 0.1137E+01, 0.1352E+00)( 0.2535E+01, 0.1175E+00)( 0.1160E+00, -0.1882E-01)( 0.1731E+01, 0.1477E+01)( ( 0.4933E+00, 0.1990E-02)( -0.1485E+00, 0.7251E-01)( -0.1892E+01, 0.1141E+01)( 0.1143E+01, 0.1303E+00)( 0.2539E+01, 0.1138E+00)( 0.1130E+00, -0.1797E-01)( 0.1755E+01, 0.1439E+01)( ( 0.4940E+00, 0.1990E-02)( -0.1485E+00, 0.7061E-01)( -0.1877E+01, 0.1115E+01)( 0.1151E+01, 0.1268E+00)( 0.2544E+01, 0.1112E+00)( 0.1102E+00, -0.1747E-01)( 0.1779E+01, 0.1406E+01)( ( 0.4948E+00, 0.1990E-02)( -0.1483E+00, 0.6847E-01)( -0.1864E+01, 0.1084E+01)( 0.1157E+01, 0.1246E+00)( 0.2548E+01, 0.1097E+00)( 0.1075E+00, -0.1723E-01)( 0.1801E+01, 0.1370E+01)( ( 0.4955E+00, 0.1990E-02)( -0.1475E+00, 0.6630E-01)( -0.1844E+01, 0.1046E+01)( 0.1163E+01, 0.1227E+00)( 0.2552E+01, 0.1084E+00)( 0.1052E+00, -0.1717E-01)( 0.1829E+01, 0.1327E+01)( ( 0.4963E+00, 0.1990E-02)( -0.1463E+00, 0.6450E-01)( -0.1813E+01, 0.1011E+01)( 0.1168E+01, 0.1201E+00)( 0.2555E+01, 0.1065E+00)( 0.1033E+00, -0.1702E-01)( 0.1866E+01, 0.1285E+01)( ( 0.4970E+00, 0.1990E-02)( -0.1449E+00, 0.6300E-01)( -0.1775E+01, 0.9821E+00)( 0.1173E+01, 0.1166E+00)( 0.2558E+01, 0.1039E+00)( 0.1013E+00, -0.1662E-01)( 0.1912E+01, 0.1249E+01)( ( 0.4977E+00, 0.1990E-02)( -0.1434E+00, 0.6184E-01)( -0.1735E+01, 0.9639E+00)( 0.1180E+01, 0.1136E+00)( 0.2562E+01, 0.1016E+00)( 0.9926E-01, -0.1622E-01)( 0.1962E+01, 0.1225E+01)( 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0.8896E-01)( 0.2733E+01, 0.8300E-01)( 0.3772E-01, -0.7820E-02)( 0.3584E+01, 0.7107E+00)( ( 0.5356E+00, 0.1990E-02)( -0.7154E-01, 0.3331E-01)( -0.5294E+00, 0.5152E+00)( 0.1480E+01, 0.9069E-01)( 0.2738E+01, 0.8431E-01)( 0.3519E-01, -0.7679E-02)( 0.3653E+01, 0.7158E+00)( ( 0.5364E+00, 0.1990E-02)( -0.6788E-01, 0.3396E-01)( -0.4705E+00, 0.5235E+00)( 0.1490E+01, 0.9400E-01)( 0.2745E+01, 0.8670E-01)( 0.3261E-01, -0.7694E-02)( 0.3730E+01, 0.7305E+00)( ( 0.5371E+00, 0.1990E-02)( -0.6412E-01, 0.3526E-01)( -0.4102E+00, 0.5439E+00)( 0.1500E+01, 0.9966E-01)( 0.2752E+01, 0.9118E-01)( 0.2999E-01, -0.7877E-02)( 0.3808E+01, 0.7622E+00)( ( 0.5379E+00, 0.1990E-02)( -0.6064E-01, 0.3719E-01)( -0.3560E+00, 0.5757E+00)( 0.1508E+01, 0.1072E+00)( 0.2758E+01, 0.9755E-01)( 0.2732E-01, -0.8274E-02)( 0.3877E+01, 0.8094E+00)( ( 0.5386E+00, 0.1990E-02)( -0.5769E-01, 0.3949E-01)( -0.3122E+00, 0.6137E+00)( 0.1514E+01, 0.1153E+00)( 0.2761E+01, 0.1046E+00)( 0.2469E-01, -0.8883E-02)( 0.3930E+01, 0.8643E+00)( ( 0.5393E+00, 0.1990E-02)( -0.5522E-01, 0.4170E-01)( -0.2787E+00, 0.6502E+00)( 0.1517E+01, 0.1225E+00)( 0.2763E+01, 0.1109E+00)( 0.2210E-01, -0.9619E-02)( 0.3968E+01, 0.9157E+00)( ( 0.5401E+00, 0.1990E-02)( -0.5277E-01, 0.4362E-01)( -0.2486E+00, 0.6806E+00)( 0.1519E+01, 0.1278E+00)( 0.2763E+01, 0.1154E+00)( 0.1946E-01, -0.1049E-01)( 0.4001E+01, 0.9570E+00)( ( 0.5408E+00, 0.1990E-02)( -0.4989E-01, 0.4553E-01)( -0.2142E+00, 0.7081E+00)( 0.1522E+01, 0.1315E+00)( 0.2765E+01, 0.1190E+00)( 0.1676E-01, -0.1161E-01)( 0.4040E+01, 0.9925E+00)( ( 0.5416E+00, 0.1990E-02)( -0.4649E-01, 0.4797E-01)( -0.1736E+00, 0.7399E+00)( 0.1527E+01, 0.1349E+00)( 0.2767E+01, 0.1228E+00)( 0.1409E-01, -0.1303E-01)( 0.4088E+01, 0.1033E+01)( ( 0.5423E+00, 0.1990E-02)( -0.4288E-01, 0.5145E-01)( -0.1304E+00, 0.7834E+00)( 0.1532E+01, 0.1393E+00)( 0.2770E+01, 0.1278E+00)( 0.1151E-01, -0.1469E-01)( 0.4141E+01, 0.1087E+01)( ( 0.5431E+00, 0.1990E-02)( -0.3959E-01, 0.5616E-01)( -0.9352E-01, 0.8407E+00)( 0.1537E+01, 0.1454E+00)( 0.2773E+01, 0.1341E+00)( 0.8975E-02, -0.1662E-01)( 0.4185E+01, 0.1160E+01)( ( 0.5438E+00, 0.1990E-02)( -0.3716E-01, 0.6205E-01)( -0.6948E-01, 0.9062E+00)( 0.1541E+01, 0.1524E+00)( 0.2773E+01, 0.1409E+00)( 0.6511E-02, -0.1896E-01)( 0.4214E+01, 0.1243E+01)( ( 0.5445E+00, 0.1990E-02)( -0.3611E-01, 0.6900E-01)( -0.5738E-01, 0.9753E+00)( 0.1543E+01, 0.1597E+00)( 0.2773E+01, 0.1475E+00)( 0.4368E-02, -0.2180E-01)( 0.4227E+01, 0.1330E+01)( ( 0.5453E+00, 0.1990E-02)( -0.3728E-01, 0.7657E-01)( -0.6029E-01, 0.1049E+01)( 0.1544E+01, 0.1672E+00)( 0.2771E+01, 0.1542E+00)( 0.2810E-02, -0.2495E-01)( 0.4221E+01, 0.1422E+01)( ( 0.5460E+00, 0.1990E-02)( -0.4108E-01, 0.8323E-01)( -0.8425E-01, 0.1118E+01)( 0.1543E+01, 0.1741E+00)( 0.2768E+01, 0.1605E+00)( 0.1812E-02, -0.2808E-01)( 0.4188E+01, 0.1508E+01)( ( 0.5468E+00, 0.1990E-02)( -0.4636E-01, 0.8773E-01)( -0.1238E+00, 0.1171E+01)( 0.1540E+01, 0.1791E+00)( 0.2764E+01, 0.1655E+00)( 0.1140E-02, -0.3115E-01)( 0.4135E+01, 0.1572E+01)( ( 0.5475E+00, 0.1990E-02)( -0.5181E-01, 0.9018E-01)( -0.1680E+00, 0.1205E+01)( 0.1537E+01, 0.1820E+00)( 0.2759E+01, 0.1688E+00)( 0.8219E-03, -0.3432E-01)( 0.4077E+01, 0.1612E+01)( ( 0.5483E+00, 0.1990E-02)( -0.5694E-01, 0.9109E-01)( -0.2087E+00, 0.1222E+01)( 0.1535E+01, 0.1827E+00)( 0.2754E+01, 0.1702E+00)( 0.1069E-02, -0.3750E-01)( 0.4024E+01, 0.1628E+01)( ( 0.5490E+00, 0.1990E-02)( -0.6136E-01, 0.9063E-01)( -0.2382E+00, 0.1226E+01)( 0.1533E+01, 0.1816E+00)( 0.2751E+01, 0.1699E+00)( 0.1878E-02, -0.4042E-01)( 0.3986E+01, 0.1628E+01)( ( 0.5497E+00, 0.1990E-02)( -0.6456E-01, 0.8937E-01)( -0.2518E+00, 0.1229E+01)( 0.1535E+01, 0.1800E+00)( 0.2749E+01, 0.1693E+00)( 0.3066E-02, -0.4298E-01)( 0.3970E+01, 0.1625E+01)( ( 0.5505E+00, 0.1990E-02)( -0.6654E-01, 0.8813E-01)( -0.2546E+00, 0.1243E+01)( 0.1538E+01, 0.1797E+00)( 0.2749E+01, 0.1700E+00)( 0.4577E-02, -0.4517E-01)( 0.3970E+01, 0.1635E+01)( ( 0.5512E+00, 0.1990E-02)( -0.6781E-01, 0.8753E-01)( -0.2581E+00, 0.1271E+01)( 0.1541E+01, 0.1815E+00)( 0.2749E+01, 0.1724E+00)( 0.6316E-02, -0.4690E-01)( 0.3971E+01, 0.1666E+01)( ( 0.5520E+00, 0.1990E-02)( -0.6907E-01, 0.8769E-01)( -0.2727E+00, 0.1312E+01)( 0.1544E+01, 0.1848E+00)( 0.2748E+01, 0.1763E+00)( 0.8027E-02, -0.4826E-01)( 0.3958E+01, 0.1713E+01)( ( 0.5527E+00, 0.1990E-02)( -0.7094E-01, 0.8838E-01)( -0.3067E+00, 0.1360E+01)( 0.1545E+01, 0.1890E+00)( 0.2745E+01, 0.1811E+00)( 0.9926E-02, -0.4965E-01)( 0.3922E+01, 0.1768E+01)( ( 0.5535E+00, 0.1990E-02)( -0.7388E-01, 0.8899E-01)( -0.3668E+00, 0.1402E+01)( 0.1544E+01, 0.1932E+00)( 0.2739E+01, 0.1858E+00)( 0.1269E-01, -0.5067E-01)( 0.3855E+01, 0.1819E+01)( ( 0.5542E+00, 0.1990E-02)( -0.7770E-01, 0.8855E-01)( -0.4489E+00, 0.1421E+01)( 0.1540E+01, 0.1959E+00)( 0.2731E+01, 0.1889E+00)( 0.1593E-01, -0.5022E-01)( 0.3761E+01, 0.1844E+01)( ( 0.5549E+00, 0.1990E-02)( -0.8161E-01, 0.8681E-01)( -0.5397E+00, 0.1410E+01)( 0.1535E+01, 0.1962E+00)( 0.2721E+01, 0.1890E+00)( 0.1835E-01, -0.4831E-01)( 0.3653E+01, 0.1834E+01)( ( 0.5557E+00, 0.1990E-02)( -0.8527E-01, 0.8373E-01)( -0.6280E+00, 0.1364E+01)( 0.1529E+01, 0.1927E+00)( 0.2710E+01, 0.1847E+00)( 0.1942E-01, -0.4593E-01)( 0.3546E+01, 0.1779E+01)( ( 0.5564E+00, 0.1990E-02)( -0.8782E-01, 0.7921E-01)( -0.6932E+00, 0.1283E+01)( 0.1526E+01, 0.1847E+00)( 0.2702E+01, 0.1754E+00)( 0.1951E-01, -0.4385E-01)( 0.3466E+01, 0.1678E+01)( ( 0.5572E+00, 0.1990E-02)( -0.8847E-01, 0.7421E-01)( -0.7170E+00, 0.1186E+01)( 0.1527E+01, 0.1752E+00)( 0.2700E+01, 0.1642E+00)( 0.1923E-01, -0.4216E-01)( 0.3441E+01, 0.1558E+01)( ( 0.5579E+00, 0.1990E-02)( -0.8760E-01, 0.6983E-01)( -0.7049E+00, 0.1100E+01)( 0.1533E+01, 0.1676E+00)( 0.2701E+01, 0.1550E+00)( 0.1871E-01, -0.4056E-01)( 0.3460E+01, 0.1452E+01)( ( 0.5587E+00, 0.1990E-02)( -0.8588E-01, 0.6634E-01)( -0.6712E+00, 0.1034E+01)( 0.1540E+01, 0.1630E+00)( 0.2705E+01, 0.1485E+00)( 0.1776E-01, -0.3903E-01)( 0.3505E+01, 0.1373E+01)( ( 0.5594E+00, 0.1990E-02)( -0.8370E-01, 0.6382E-01)( -0.6278E+00, 0.9913E+00)( 0.1547E+01, 0.1606E+00)( 0.2708E+01, 0.1442E+00)( 0.1637E-01, -0.3787E-01)( 0.3560E+01, 0.1322E+01)( ( 0.5601E+00, 0.1990E-02)( -0.8156E-01, 0.6232E-01)( -0.5876E+00, 0.9704E+00)( 0.1553E+01, 0.1598E+00)( 0.2710E+01, 0.1413E+00)( 0.1484E-01, -0.3720E-01)( 0.3609E+01, 0.1297E+01)( ( 0.5609E+00, 0.1990E-02)( -0.8002E-01, 0.6148E-01)( -0.5607E+00, 0.9631E+00)( 0.1557E+01, 0.1592E+00)( 0.2712E+01, 0.1385E+00)( 0.1338E-01, -0.3696E-01)( 0.3641E+01, 0.1285E+01)( ( 0.5616E+00, 0.1990E-02)( -0.7917E-01, 0.6060E-01)( -0.5510E+00, 0.9548E+00)( 0.1560E+01, 0.1569E+00)( 0.2713E+01, 0.1348E+00)( 0.1221E-01, -0.3695E-01)( 0.3654E+01, 0.1270E+01)( ( 0.5624E+00, 0.1990E-02)( -0.7840E-01, 0.5926E-01)( -0.5467E+00, 0.9330E+00)( 0.1563E+01, 0.1529E+00)( 0.2715E+01, 0.1304E+00)( 0.1122E-01, -0.3687E-01)( 0.3664E+01, 0.1239E+01)( #Te52 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kk # I1 : 6 # ISPIN : 1 IELAST : 100 # E1,E2 : 0.48884 0.56237 EFERMI : 0.52560 EFCTR 1.000000 # FERMI : 0.52560 # TK = 100.0 Kelvin = 1.990 mRyd # ALAT : 6.57058 # INTERV X,Y,Z : 20 20 20 # NACLS : 70 ( 0.4888E+00, 0.1990E-02)( 0.1393E+00, -0.9041E-01)( 0.1888E+01, -0.2491E+01)( -0.1197E+01, -0.2003E+00)( -0.2638E+01, -0.1390E+00)( -0.2035E+00, 0.1907E+00)( -0.2011E+01, -0.2730E+01)( ( 0.4896E+00, 0.1990E-02)( 0.1409E+00, -0.8941E-01)( 0.1933E+01, -0.2478E+01)( -0.1196E+01, -0.1983E+00)( -0.2637E+01, -0.1367E+00)( -0.2088E+00, 0.1894E+00)( -0.1969E+01, -0.2713E+01)( ( 0.4903E+00, 0.1990E-02)( 0.1418E+00, -0.8787E-01)( 0.1958E+01, -0.2444E+01)( -0.1197E+01, -0.1952E+00)( -0.2638E+01, -0.1339E+00)( -0.2124E+00, 0.1867E+00)( -0.1948E+01, -0.2674E+01)( ( 0.4911E+00, 0.1990E-02)( 0.1424E+00, -0.8657E-01)( 0.1969E+01, -0.2413E+01)( -0.1197E+01, -0.1920E+00)( -0.2639E+01, -0.1314E+00)( -0.2151E+00, 0.1843E+00)( -0.1940E+01, -0.2638E+01)( ( 0.4918E+00, 0.1990E-02)( 0.1432E+00, -0.8517E-01)( 0.1980E+01, -0.2381E+01)( -0.1198E+01, -0.1881E+00)( -0.2640E+01, -0.1286E+00)( -0.2181E+00, 0.1818E+00)( -0.1933E+01, -0.2601E+01)( ( 0.4925E+00, 0.1990E-02)( 0.1439E+00, -0.8331E-01)( 0.1987E+01, -0.2344E+01)( -0.1200E+01, -0.1833E+00)( -0.2642E+01, -0.1251E+00)( -0.2209E+00, 0.1784E+00)( -0.1931E+01, -0.2557E+01)( ( 0.4933E+00, 0.1990E-02)( 0.1443E+00, -0.8126E-01)( 0.1984E+01, -0.2308E+01)( -0.1203E+01, -0.1786E+00)( -0.2644E+01, -0.1218E+00)( -0.2229E+00, 0.1749E+00)( -0.1941E+01, -0.2515E+01)( ( 0.4940E+00, 0.1990E-02)( 0.1446E+00, -0.7918E-01)( 0.1984E+01, -0.2279E+01)( -0.1206E+01, -0.1749E+00)( -0.2647E+01, -0.1195E+00)( -0.2250E+00, 0.1714E+00)( -0.1951E+01, -0.2481E+01)( ( 0.4948E+00, 0.1990E-02)( 0.1447E+00, -0.7668E-01)( 0.1991E+01, -0.2244E+01)( -0.1210E+01, -0.1715E+00)( -0.2650E+01, -0.1180E+00)( -0.2273E+00, 0.1670E+00)( -0.1951E+01, -0.2443E+01)( ( 0.4955E+00, 0.1990E-02)( 0.1442E+00, -0.7388E-01)( 0.1996E+01, -0.2194E+01)( -0.1213E+01, -0.1676E+00)( -0.2652E+01, -0.1164E+00)( -0.2283E+00, 0.1615E+00)( -0.1953E+01, -0.2391E+01)( ( 0.4963E+00, 0.1990E-02)( 0.1431E+00, -0.7133E-01)( 0.1986E+01, -0.2135E+01)( -0.1216E+01, -0.1630E+00)( -0.2653E+01, -0.1138E+00)( -0.2278E+00, 0.1561E+00)( -0.1968E+01, -0.2327E+01)( ( 0.4970E+00, 0.1990E-02)( 0.1416E+00, -0.6923E-01)( 0.1954E+01, -0.2075E+01)( -0.1221E+01, -0.1581E+00)( -0.2656E+01, -0.1105E+00)( -0.2259E+00, 0.1516E+00)( -0.2006E+01, -0.2262E+01)( ( 0.4977E+00, 0.1990E-02)( 0.1401E+00, -0.6766E-01)( 0.1905E+01, -0.2034E+01)( -0.1227E+01, -0.1547E+00)( -0.2659E+01, -0.1080E+00)( -0.2234E+00, 0.1488E+00)( -0.2065E+01, -0.2216E+01)( ( 0.4985E+00, 0.1990E-02)( 0.1389E+00, -0.6653E-01)( 0.1858E+01, -0.2018E+01)( -0.1232E+01, -0.1531E+00)( -0.2663E+01, -0.1067E+00)( -0.2217E+00, 0.1475E+00)( -0.2120E+01, -0.2197E+01)( ( 0.4992E+00, 0.1990E-02)( 0.1383E+00, -0.6536E-01)( 0.1830E+01, -0.2012E+01)( -0.1236E+01, -0.1518E+00)( -0.2665E+01, -0.1056E+00)( -0.2218E+00, 0.1465E+00)( -0.2155E+01, -0.2188E+01)( ( 0.5000E+00, 0.1990E-02)( 0.1379E+00, -0.6368E-01)( 0.1816E+01, -0.1996E+01)( -0.1239E+01, -0.1489E+00)( -0.2667E+01, -0.1037E+00)( -0.2230E+00, 0.1443E+00)( -0.2175E+01, -0.2168E+01)( ( 0.5007E+00, 0.1990E-02)( 0.1374E+00, -0.6140E-01)( 0.1800E+01, -0.1965E+01)( -0.1242E+01, -0.1446E+00)( -0.2669E+01, -0.1008E+00)( -0.2240E+00, 0.1406E+00)( -0.2198E+01, -0.2132E+01)( ( 0.5015E+00, 0.1990E-02)( 0.1362E+00, -0.5882E-01)( 0.1769E+01, -0.1929E+01)( -0.1248E+01, -0.1398E+00)( -0.2673E+01, -0.9800E-01)( -0.2236E+00, 0.1359E+00)( -0.2240E+01, -0.2090E+01)( ( 0.5022E+00, 0.1990E-02)( 0.1343E+00, -0.5642E-01)( 0.1723E+01, -0.1903E+01)( -0.1255E+01, -0.1360E+00)( -0.2678E+01, -0.9641E-01)( -0.2216E+00, 0.1315E+00)( -0.2297E+01, -0.2061E+01)( ( 0.5029E+00, 0.1990E-02)( 0.1320E+00, -0.5457E-01)( 0.1678E+01, -0.1894E+01)( -0.1262E+01, -0.1339E+00)( -0.2682E+01, -0.9623E-01)( -0.2187E+00, 0.1284E+00)( -0.2353E+01, -0.2050E+01)( ( 0.5037E+00, 0.1990E-02)( 0.1297E+00, -0.5322E-01)( 0.1642E+01, -0.1890E+01)( -0.1269E+01, -0.1329E+00)( -0.2685E+01, -0.9652E-01)( -0.2159E+00, 0.1263E+00)( -0.2398E+01, -0.2047E+01)( ( 0.5044E+00, 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0.5483E+00, 0.1990E-02)( 0.4806E-02, -0.5324E-01)( 0.8180E+00, -0.2030E+01)( -0.1516E+01, -0.2507E+00)( -0.2819E+01, -0.1607E+00)( -0.1835E+00, 0.2057E-01)( -0.3696E+01, -0.2474E+01)( ( 0.5490E+00, 0.1990E-02)( 0.4469E-02, -0.5459E-01)( 0.8616E+00, -0.2028E+01)( -0.1512E+01, -0.2474E+00)( -0.2817E+01, -0.1590E+00)( -0.1804E+00, 0.1687E-01)( -0.3643E+01, -0.2472E+01)( ( 0.5497E+00, 0.1990E-02)( 0.3825E-02, -0.5621E-01)( 0.8852E+00, -0.2029E+01)( -0.1513E+01, -0.2444E+00)( -0.2816E+01, -0.1575E+00)( -0.1762E+00, 0.1380E-01)( -0.3616E+01, -0.2473E+01)( ( 0.5505E+00, 0.1990E-02)( 0.3305E-02, -0.5839E-01)( 0.9012E+00, -0.2047E+01)( -0.1516E+01, -0.2440E+00)( -0.2816E+01, -0.1575E+00)( -0.1713E+00, 0.1196E-01)( -0.3599E+01, -0.2495E+01)( ( 0.5512E+00, 0.1990E-02)( 0.3349E-02, -0.6095E-01)( 0.9257E+00, -0.2081E+01)( -0.1519E+01, -0.2473E+00)( -0.2817E+01, -0.1597E+00)( -0.1663E+00, 0.1156E-01)( -0.3573E+01, -0.2538E+01)( ( 0.5520E+00, 0.1990E-02)( 0.4151E-02, -0.6358E-01)( 0.9655E+00, -0.2123E+01)( -0.1519E+01, -0.2530E+00)( -0.2816E+01, -0.1635E+00)( -0.1622E+00, 0.1222E-01)( -0.3527E+01, -0.2591E+01)( ( 0.5527E+00, 0.1990E-02)( 0.5788E-02, -0.6599E-01)( 0.1025E+01, -0.2169E+01)( -0.1516E+01, -0.2593E+00)( -0.2812E+01, -0.1676E+00)( -0.1588E+00, 0.1320E-01)( -0.3455E+01, -0.2648E+01)( ( 0.5535E+00, 0.1990E-02)( 0.8293E-02, -0.6783E-01)( 0.1115E+01, -0.2208E+01)( -0.1509E+01, -0.2643E+00)( -0.2805E+01, -0.1706E+00)( -0.1557E+00, 0.1453E-01)( -0.3347E+01, -0.2697E+01)( ( 0.5542E+00, 0.1990E-02)( 0.1142E-01, -0.6862E-01)( 0.1233E+01, -0.2221E+01)( -0.1499E+01, -0.2662E+00)( -0.2797E+01, -0.1714E+00)( -0.1533E+00, 0.1682E-01)( -0.3206E+01, -0.2710E+01)( ( 0.5549E+00, 0.1990E-02)( 0.1475E-01, -0.6829E-01)( 0.1364E+01, -0.2193E+01)( -0.1488E+01, -0.2639E+00)( -0.2788E+01, -0.1693E+00)( -0.1530E+00, 0.1942E-01)( -0.3050E+01, -0.2675E+01)( ( 0.5557E+00, 0.1990E-02)( 0.1820E-01, -0.6658E-01)( 0.1494E+01, -0.2115E+01)( -0.1476E+01, -0.2559E+00)( -0.2779E+01, -0.1633E+00)( -0.1547E+00, 0.2036E-01)( -0.2897E+01, -0.2581E+01)( ( 0.5564E+00, 0.1990E-02)( 0.2073E-01, -0.6305E-01)( 0.1587E+01, -0.1985E+01)( -0.1469E+01, -0.2415E+00)( -0.2772E+01, -0.1527E+00)( -0.1564E+00, 0.1823E-01)( -0.2789E+01, -0.2424E+01)( ( 0.5572E+00, 0.1990E-02)( 0.2128E-01, -0.5885E-01)( 0.1619E+01, -0.1840E+01)( -0.1469E+01, -0.2251E+00)( -0.2770E+01, -0.1401E+00)( -0.1555E+00, 0.1444E-01)( -0.2755E+01, -0.2249E+01)( ( 0.5579E+00, 0.1990E-02)( 0.2047E-01, -0.5522E-01)( 0.1602E+01, -0.1715E+01)( -0.1477E+01, -0.2120E+00)( -0.2773E+01, -0.1292E+00)( -0.1523E+00, 0.1147E-01)( -0.2780E+01, -0.2100E+01)( ( 0.5587E+00, 0.1990E-02)( 0.1901E-01, -0.5211E-01)( 0.1561E+01, -0.1621E+01)( -0.1486E+01, -0.2039E+00)( -0.2778E+01, -0.1211E+00)( -0.1481E+00, 0.1015E-01)( -0.2833E+01, -0.1987E+01)( ( 0.5594E+00, 0.1990E-02)( 0.1703E-01, -0.4948E-01)( 0.1512E+01, -0.1556E+01)( -0.1496E+01, -0.2000E+00)( -0.2784E+01, -0.1157E+00)( -0.1440E+00, 0.1039E-01)( -0.2895E+01, -0.1911E+01)( ( 0.5601E+00, 0.1990E-02)( 0.1482E-01, -0.4739E-01)( 0.1472E+01, -0.1517E+01)( -0.1503E+01, -0.1991E+00)( -0.2790E+01, -0.1127E+00)( -0.1405E+00, 0.1201E-01)( -0.2947E+01, -0.1864E+01)( ( 0.5609E+00, 0.1990E-02)( 0.1256E-01, -0.4565E-01)( 0.1448E+01, -0.1487E+01)( -0.1508E+01, -0.1990E+00)( -0.2794E+01, -0.1106E+00)( -0.1386E+00, 0.1442E-01)( -0.2979E+01, -0.1828E+01)( ( 0.5616E+00, 0.1990E-02)( 0.1027E-01, -0.4408E-01)( 0.1438E+01, -0.1453E+01)( -0.1510E+01, -0.1974E+00)( -0.2796E+01, -0.1079E+00)( -0.1383E+00, 0.1638E-01)( -0.2997E+01, -0.1786E+01)( ( 0.5624E+00, 0.1990E-02)( 0.7814E-02, -0.4263E-01)( 0.1428E+01, -0.1409E+01)( -0.1513E+01, -0.1935E+00)( -0.2799E+01, -0.1041E+00)( -0.1390E+00, 0.1693E-01)( -0.3015E+01, -0.1732E+01)( #Te52 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kk # I1 : 6 # ISPIN : 2 IELAST : 100 # E1,E2 : 0.48884 0.56237 EFERMI : 0.52560 EFCTR 1.000000 # FERMI : 0.52560 # TK = 100.0 Kelvin = 1.990 mRyd # ALAT : 6.57058 # INTERV X,Y,Z : 20 20 20 # NACLS : 70 ( 0.4888E+00, 0.1990E-02)( -0.1393E+00, 0.9041E-01)( -0.1888E+01, 0.2491E+01)( 0.1197E+01, 0.2003E+00)( 0.2638E+01, 0.1390E+00)( 0.2035E+00, -0.1907E+00)( 0.2011E+01, 0.2730E+01)( ( 0.4896E+00, 0.1990E-02)( -0.1409E+00, 0.8941E-01)( -0.1933E+01, 0.2478E+01)( 0.1196E+01, 0.1983E+00)( 0.2637E+01, 0.1367E+00)( 0.2088E+00, -0.1894E+00)( 0.1969E+01, 0.2713E+01)( ( 0.4903E+00, 0.1990E-02)( -0.1418E+00, 0.8787E-01)( -0.1958E+01, 0.2444E+01)( 0.1197E+01, 0.1952E+00)( 0.2638E+01, 0.1339E+00)( 0.2124E+00, -0.1867E+00)( 0.1948E+01, 0.2674E+01)( ( 0.4911E+00, 0.1990E-02)( -0.1424E+00, 0.8657E-01)( -0.1969E+01, 0.2413E+01)( 0.1197E+01, 0.1920E+00)( 0.2639E+01, 0.1314E+00)( 0.2151E+00, -0.1843E+00)( 0.1940E+01, 0.2638E+01)( ( 0.4918E+00, 0.1990E-02)( -0.1432E+00, 0.8517E-01)( -0.1980E+01, 0.2381E+01)( 0.1198E+01, 0.1881E+00)( 0.2640E+01, 0.1286E+00)( 0.2181E+00, -0.1818E+00)( 0.1933E+01, 0.2601E+01)( ( 0.4925E+00, 0.1990E-02)( -0.1439E+00, 0.8331E-01)( -0.1987E+01, 0.2344E+01)( 0.1200E+01, 0.1833E+00)( 0.2642E+01, 0.1251E+00)( 0.2209E+00, -0.1784E+00)( 0.1931E+01, 0.2557E+01)( ( 0.4933E+00, 0.1990E-02)( -0.1443E+00, 0.8126E-01)( -0.1984E+01, 0.2308E+01)( 0.1203E+01, 0.1786E+00)( 0.2644E+01, 0.1218E+00)( 0.2229E+00, -0.1749E+00)( 0.1941E+01, 0.2515E+01)( ( 0.4940E+00, 0.1990E-02)( -0.1446E+00, 0.7918E-01)( -0.1984E+01, 0.2279E+01)( 0.1206E+01, 0.1749E+00)( 0.2647E+01, 0.1195E+00)( 0.2250E+00, -0.1714E+00)( 0.1951E+01, 0.2481E+01)( ( 0.4948E+00, 0.1990E-02)( -0.1447E+00, 0.7668E-01)( -0.1991E+01, 0.2244E+01)( 0.1210E+01, 0.1715E+00)( 0.2650E+01, 0.1180E+00)( 0.2273E+00, -0.1670E+00)( 0.1951E+01, 0.2443E+01)( ( 0.4955E+00, 0.1990E-02)( -0.1442E+00, 0.7388E-01)( -0.1996E+01, 0.2194E+01)( 0.1213E+01, 0.1676E+00)( 0.2652E+01, 0.1164E+00)( 0.2283E+00, -0.1615E+00)( 0.1953E+01, 0.2391E+01)( ( 0.4963E+00, 0.1990E-02)( -0.1431E+00, 0.7133E-01)( -0.1986E+01, 0.2135E+01)( 0.1216E+01, 0.1630E+00)( 0.2653E+01, 0.1138E+00)( 0.2278E+00, -0.1561E+00)( 0.1968E+01, 0.2327E+01)( ( 0.4970E+00, 0.1990E-02)( -0.1416E+00, 0.6923E-01)( -0.1954E+01, 0.2075E+01)( 0.1221E+01, 0.1581E+00)( 0.2656E+01, 0.1105E+00)( 0.2259E+00, -0.1516E+00)( 0.2006E+01, 0.2262E+01)( ( 0.4977E+00, 0.1990E-02)( -0.1401E+00, 0.6766E-01)( -0.1905E+01, 0.2034E+01)( 0.1227E+01, 0.1547E+00)( 0.2659E+01, 0.1080E+00)( 0.2234E+00, -0.1488E+00)( 0.2065E+01, 0.2216E+01)( ( 0.4985E+00, 0.1990E-02)( -0.1389E+00, 0.6653E-01)( -0.1858E+01, 0.2018E+01)( 0.1232E+01, 0.1531E+00)( 0.2663E+01, 0.1067E+00)( 0.2217E+00, -0.1475E+00)( 0.2120E+01, 0.2197E+01)( ( 0.4992E+00, 0.1990E-02)( -0.1383E+00, 0.6536E-01)( -0.1830E+01, 0.2012E+01)( 0.1236E+01, 0.1518E+00)( 0.2665E+01, 0.1056E+00)( 0.2218E+00, -0.1465E+00)( 0.2155E+01, 0.2188E+01)( ( 0.5000E+00, 0.1990E-02)( -0.1379E+00, 0.6368E-01)( -0.1816E+01, 0.1996E+01)( 0.1239E+01, 0.1489E+00)( 0.2667E+01, 0.1037E+00)( 0.2230E+00, -0.1443E+00)( 0.2175E+01, 0.2168E+01)( ( 0.5007E+00, 0.1990E-02)( -0.1374E+00, 0.6140E-01)( -0.1800E+01, 0.1965E+01)( 0.1242E+01, 0.1446E+00)( 0.2669E+01, 0.1008E+00)( 0.2240E+00, -0.1406E+00)( 0.2198E+01, 0.2132E+01)( ( 0.5015E+00, 0.1990E-02)( -0.1362E+00, 0.5882E-01)( -0.1769E+01, 0.1929E+01)( 0.1248E+01, 0.1398E+00)( 0.2673E+01, 0.9800E-01)( 0.2236E+00, -0.1359E+00)( 0.2240E+01, 0.2090E+01)( ( 0.5022E+00, 0.1990E-02)( -0.1343E+00, 0.5642E-01)( -0.1723E+01, 0.1903E+01)( 0.1255E+01, 0.1360E+00)( 0.2678E+01, 0.9641E-01)( 0.2216E+00, -0.1315E+00)( 0.2297E+01, 0.2061E+01)( ( 0.5029E+00, 0.1990E-02)( -0.1320E+00, 0.5457E-01)( -0.1678E+01, 0.1894E+01)( 0.1262E+01, 0.1339E+00)( 0.2682E+01, 0.9623E-01)( 0.2187E+00, -0.1284E+00)( 0.2353E+01, 0.2050E+01)( ( 0.5037E+00, 0.1990E-02)( -0.1297E+00, 0.5322E-01)( -0.1642E+01, 0.1890E+01)( 0.1269E+01, 0.1329E+00)( 0.2685E+01, 0.9652E-01)( 0.2159E+00, -0.1263E+00)( 0.2398E+01, 0.2047E+01)( ( 0.5044E+00, 0.1990E-02)( -0.1276E+00, 0.5224E-01)( -0.1611E+01, 0.1885E+01)( 0.1274E+01, 0.1322E+00)( 0.2687E+01, 0.9615E-01)( 0.2134E+00, -0.1250E+00)( 0.2437E+01, 0.2040E+01)( ( 0.5052E+00, 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0.1990E-02)( -0.1142E-01, 0.6862E-01)( -0.1233E+01, 0.2221E+01)( 0.1499E+01, 0.2662E+00)( 0.2797E+01, 0.1714E+00)( 0.1533E+00, -0.1682E-01)( 0.3206E+01, 0.2710E+01)( ( 0.5549E+00, 0.1990E-02)( -0.1475E-01, 0.6829E-01)( -0.1364E+01, 0.2193E+01)( 0.1488E+01, 0.2639E+00)( 0.2788E+01, 0.1693E+00)( 0.1530E+00, -0.1942E-01)( 0.3050E+01, 0.2675E+01)( ( 0.5557E+00, 0.1990E-02)( -0.1820E-01, 0.6658E-01)( -0.1494E+01, 0.2115E+01)( 0.1476E+01, 0.2559E+00)( 0.2779E+01, 0.1633E+00)( 0.1547E+00, -0.2036E-01)( 0.2897E+01, 0.2581E+01)( ( 0.5564E+00, 0.1990E-02)( -0.2073E-01, 0.6305E-01)( -0.1587E+01, 0.1985E+01)( 0.1469E+01, 0.2415E+00)( 0.2772E+01, 0.1527E+00)( 0.1564E+00, -0.1823E-01)( 0.2789E+01, 0.2424E+01)( ( 0.5572E+00, 0.1990E-02)( -0.2128E-01, 0.5885E-01)( -0.1619E+01, 0.1840E+01)( 0.1469E+01, 0.2251E+00)( 0.2770E+01, 0.1401E+00)( 0.1555E+00, -0.1444E-01)( 0.2755E+01, 0.2249E+01)( ( 0.5579E+00, 0.1990E-02)( -0.2047E-01, 0.5522E-01)( -0.1602E+01, 0.1715E+01)( 0.1477E+01, 0.2120E+00)( 0.2773E+01, 0.1292E+00)( 0.1523E+00, -0.1147E-01)( 0.2780E+01, 0.2100E+01)( ( 0.5587E+00, 0.1990E-02)( -0.1901E-01, 0.5211E-01)( -0.1561E+01, 0.1621E+01)( 0.1486E+01, 0.2039E+00)( 0.2778E+01, 0.1211E+00)( 0.1481E+00, -0.1015E-01)( 0.2833E+01, 0.1987E+01)( ( 0.5594E+00, 0.1990E-02)( -0.1703E-01, 0.4948E-01)( -0.1512E+01, 0.1556E+01)( 0.1496E+01, 0.2000E+00)( 0.2784E+01, 0.1157E+00)( 0.1440E+00, -0.1039E-01)( 0.2895E+01, 0.1911E+01)( ( 0.5601E+00, 0.1990E-02)( -0.1482E-01, 0.4739E-01)( -0.1472E+01, 0.1517E+01)( 0.1503E+01, 0.1991E+00)( 0.2790E+01, 0.1127E+00)( 0.1405E+00, -0.1201E-01)( 0.2947E+01, 0.1864E+01)( ( 0.5609E+00, 0.1990E-02)( -0.1256E-01, 0.4565E-01)( -0.1448E+01, 0.1487E+01)( 0.1508E+01, 0.1990E+00)( 0.2794E+01, 0.1106E+00)( 0.1386E+00, -0.1442E-01)( 0.2979E+01, 0.1828E+01)( ( 0.5616E+00, 0.1990E-02)( -0.1027E-01, 0.4408E-01)( -0.1438E+01, 0.1453E+01)( 0.1510E+01, 0.1974E+00)( 0.2796E+01, 0.1079E+00)( 0.1383E+00, -0.1638E-01)( 0.2997E+01, 0.1786E+01)( ( 0.5624E+00, 0.1990E-02)( -0.7814E-02, 0.4263E-01)( -0.1428E+01, 0.1409E+01)( 0.1513E+01, 0.1935E+00)( 0.2799E+01, 0.1041E+00)( 0.1390E+00, -0.1693E-01)( 0.3015E+01, 0.1732E+01)( #Vac0 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kk # I1 : 7 # ISPIN : 1 IELAST : 100 # E1,E2 : 0.48884 0.56237 EFERMI : 0.52560 EFCTR 1.000000 # FERMI : 0.52560 # TK = 100.0 Kelvin = 1.990 mRyd # ALAT : 6.57058 # INTERV X,Y,Z : 20 20 20 # NACLS : 70 ( 0.4888E+00, 0.1990E-02)( -0.2462E+00, -0.2215E+00)( -0.8384E+00, -0.4071E+00)( -0.1229E+01, -0.3510E+00)( -0.1457E+01, -0.1569E+00)( -0.3851E+00, 0.4020E+00)( -0.4156E+01, -0.7345E+00)( ( 0.4896E+00, 0.1990E-02)( -0.2437E+00, -0.2193E+00)( -0.8328E+00, -0.4043E+00)( -0.1221E+01, -0.3506E+00)( -0.1455E+01, -0.1560E+00)( -0.3952E+00, 0.4007E+00)( -0.4147E+01, -0.7294E+00)( ( 0.4903E+00, 0.1990E-02)( -0.2426E+00, -0.2145E+00)( -0.8304E+00, -0.3977E+00)( -0.1216E+01, -0.3485E+00)( -0.1453E+01, -0.1539E+00)( -0.4013E+00, 0.3967E+00)( -0.4144E+01, -0.7180E+00)( ( 0.4911E+00, 0.1990E-02)( -0.2430E+00, -0.2092E+00)( -0.8305E+00, -0.3919E+00)( -0.1213E+01, -0.3496E+00)( -0.1453E+01, -0.1519E+00)( -0.4058E+00, 0.3949E+00)( -0.4145E+01, -0.7077E+00)( ( 0.4918E+00, 0.1990E-02)( -0.2441E+00, -0.2037E+00)( -0.8304E+00, -0.3862E+00)( -0.1205E+01, -0.3517E+00)( -0.1452E+01, -0.1498E+00)( -0.4127E+00, 0.3939E+00)( -0.4144E+01, -0.6976E+00)( ( 0.4925E+00, 0.1990E-02)( -0.2458E+00, -0.1980E+00)( -0.8313E+00, -0.3797E+00)( -0.1194E+01, -0.3507E+00)( -0.1452E+01, -0.1473E+00)( -0.4214E+00, 0.3906E+00)( -0.4144E+01, -0.6852E+00)( ( 0.4933E+00, 0.1990E-02)( -0.2484E+00, -0.1922E+00)( -0.8329E+00, -0.3745E+00)( -0.1183E+01, -0.3453E+00)( -0.1452E+01, -0.1452E+00)( -0.4301E+00, 0.3851E+00)( -0.4146E+01, -0.6721E+00)( ( 0.4940E+00, 0.1990E-02)( -0.2513E+00, -0.1870E+00)( -0.8321E+00, -0.3696E+00)( -0.1173E+01, -0.3365E+00)( -0.1451E+01, -0.1433E+00)( -0.4395E+00, 0.3774E+00)( -0.4147E+01, -0.6590E+00)( ( 0.4948E+00, 0.1990E-02)( -0.2539E+00, -0.1813E+00)( -0.8298E+00, -0.3605E+00)( -0.1165E+01, -0.3243E+00)( -0.1450E+01, -0.1402E+00)( -0.4479E+00, 0.3649E+00)( -0.4147E+01, -0.6413E+00)( ( 0.4955E+00, 0.1990E-02)( -0.2576E+00, -0.1748E+00)( -0.8315E+00, -0.3471E+00)( -0.1162E+01, -0.3102E+00)( -0.1451E+01, -0.1359E+00)( -0.4506E+00, 0.3491E+00)( -0.4153E+01, -0.6189E+00)( ( 0.4963E+00, 0.1990E-02)( -0.2628E+00, -0.1688E+00)( -0.8388E+00, -0.3340E+00)( -0.1164E+01, -0.2976E+00)( -0.1453E+01, -0.1319E+00)( -0.4474E+00, 0.3352E+00)( -0.4166E+01, -0.5971E+00)( ( 0.4970E+00, 0.1990E-02)( -0.2687E+00, -0.1638E+00)( -0.8499E+00, -0.3237E+00)( -0.1167E+01, -0.2877E+00)( -0.1456E+01, -0.1289E+00)( -0.4414E+00, 0.3251E+00)( -0.4183E+01, -0.5790E+00)( ( 0.4977E+00, 0.1990E-02)( -0.2751E+00, -0.1601E+00)( -0.8632E+00, -0.3180E+00)( -0.1171E+01, -0.2805E+00)( -0.1460E+01, -0.1273E+00)( -0.4347E+00, 0.3191E+00)( -0.4204E+01, -0.5668E+00)( ( 0.4985E+00, 0.1990E-02)( -0.2810E+00, -0.1580E+00)( -0.8751E+00, -0.3172E+00)( -0.1174E+01, -0.2757E+00)( -0.1463E+01, -0.1272E+00)( -0.4296E+00, 0.3168E+00)( -0.4222E+01, -0.5613E+00)( ( 0.4992E+00, 0.1990E-02)( -0.2853E+00, -0.1565E+00)( -0.8830E+00, -0.3183E+00)( -0.1175E+01, -0.2716E+00)( -0.1464E+01, -0.1277E+00)( -0.4280E+00, 0.3157E+00)( -0.4235E+01, -0.5583E+00)( ( 0.5000E+00, 0.1990E-02)( -0.2882E+00, -0.1543E+00)( -0.8882E+00, -0.3181E+00)( -0.1173E+01, -0.2660E+00)( -0.1465E+01, -0.1275E+00)( -0.4293E+00, 0.3132E+00)( -0.4244E+01, -0.5527E+00)( ( 0.5007E+00, 0.1990E-02)( -0.2907E+00, -0.1505E+00)( -0.8930E+00, -0.3159E+00)( -0.1172E+01, -0.2579E+00)( -0.1465E+01, -0.1264E+00)( -0.4314E+00, 0.3079E+00)( -0.4252E+01, -0.5427E+00)( ( 0.5015E+00, 0.1990E-02)( -0.2943E+00, -0.1453E+00)( -0.8987E+00, -0.3127E+00)( -0.1173E+01, -0.2473E+00)( -0.1466E+01, -0.1245E+00)( -0.4320E+00, 0.3000E+00)( -0.4264E+01, -0.5298E+00)( ( 0.5022E+00, 0.1990E-02)( -0.2997E+00, -0.1402E+00)( -0.9056E+00, -0.3099E+00)( -0.1177E+01, -0.2366E+00)( -0.1468E+01, -0.1227E+00)( -0.4297E+00, 0.2914E+00)( -0.4280E+01, -0.5179E+00)( ( 0.5029E+00, 0.1990E-02)( -0.3062E+00, -0.1360E+00)( -0.9124E+00, -0.3071E+00)( -0.1184E+01, -0.2285E+00)( -0.1470E+01, -0.1211E+00)( -0.4251E+00, 0.2838E+00)( -0.4297E+01, -0.5089E+00)( ( 0.5037E+00, 0.1990E-02)( -0.3131E+00, -0.1330E+00)( -0.9207E+00, -0.3035E+00)( -0.1191E+01, -0.2234E+00)( -0.1472E+01, -0.1197E+00)( -0.4188E+00, 0.2777E+00)( -0.4316E+01, -0.5019E+00)( ( 0.5044E+00, 0.1990E-02)( -0.3198E+00, -0.1312E+00)( -0.9316E+00, -0.3014E+00)( -0.1197E+01, -0.2202E+00)( -0.1475E+01, -0.1189E+00)( -0.4115E+00, 0.2743E+00)( -0.4335E+01, -0.4974E+00)( ( 0.5052E+00, 0.1990E-02)( -0.3258E+00, -0.1301E+00)( -0.9432E+00, -0.3027E+00)( -0.1201E+01, -0.2168E+00)( -0.1478E+01, -0.1190E+00)( -0.4050E+00, 0.2732E+00)( -0.4354E+01, -0.4954E+00)( ( 0.5059E+00, 0.1990E-02)( -0.3313E+00, -0.1292E+00)( -0.9536E+00, -0.3069E+00)( -0.1206E+01, -0.2131E+00)( -0.1481E+01, -0.1199E+00)( -0.3996E+00, 0.2736E+00)( -0.4371E+01, -0.4955E+00)( ( 0.5067E+00, 0.1990E-02)( -0.3363E+00, -0.1283E+00)( -0.9614E+00, -0.3127E+00)( -0.1210E+01, -0.2097E+00)( -0.1483E+01, -0.1213E+00)( -0.3960E+00, 0.2750E+00)( -0.4386E+01, -0.4970E+00)( ( 0.5074E+00, 0.1990E-02)( -0.3412E+00, -0.1272E+00)( -0.9671E+00, -0.3184E+00)( -0.1214E+01, -0.2064E+00)( -0.1484E+01, -0.1227E+00)( -0.3936E+00, 0.2764E+00)( -0.4401E+01, -0.4984E+00)( ( 0.5081E+00, 0.1990E-02)( -0.3464E+00, -0.1263E+00)( -0.9716E+00, -0.3242E+00)( -0.1219E+01, -0.2042E+00)( -0.1485E+01, -0.1241E+00)( -0.3922E+00, 0.2780E+00)( -0.4415E+01, -0.5009E+00)( ( 0.5089E+00, 0.1990E-02)( -0.3513E+00, -0.1262E+00)( -0.9742E+00, -0.3297E+00)( -0.1223E+01, -0.2028E+00)( -0.1486E+01, -0.1256E+00)( -0.3927E+00, 0.2792E+00)( -0.4427E+01, -0.5051E+00)( ( 0.5096E+00, 0.1990E-02)( -0.3556E+00, -0.1262E+00)( -0.9756E+00, -0.3335E+00)( -0.1225E+01, -0.2012E+00)( -0.1485E+01, -0.1266E+00)( -0.3940E+00, 0.2787E+00)( -0.4436E+01, -0.5089E+00)( ( 0.5104E+00, 0.1990E-02)( -0.3593E+00, -0.1263E+00)( -0.9772E+00, -0.3363E+00)( -0.1228E+01, 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-0.6184E+00)( ( 0.5579E+00, 0.1990E-02)( -0.5391E+00, -0.1686E+00)( -0.9964E+00, -0.2562E+00)( -0.1370E+01, -0.2033E+00)( -0.1504E+01, -0.8812E-01)( -0.3714E+00, 0.1274E+00)( -0.4781E+01, -0.5888E+00)( ( 0.5587E+00, 0.1990E-02)( -0.5458E+00, -0.1640E+00)( -0.1004E+01, -0.2486E+00)( -0.1369E+01, -0.1935E+00)( -0.1507E+01, -0.8307E-01)( -0.3700E+00, 0.1213E+00)( -0.4796E+01, -0.5678E+00)( ( 0.5594E+00, 0.1990E-02)( -0.5524E+00, -0.1617E+00)( -0.1011E+01, -0.2444E+00)( -0.1371E+01, -0.1849E+00)( -0.1511E+01, -0.7980E-01)( -0.3679E+00, 0.1168E+00)( -0.4812E+01, -0.5541E+00)( ( 0.5601E+00, 0.1990E-02)( -0.5578E+00, -0.1612E+00)( -0.1016E+01, -0.2425E+00)( -0.1373E+01, -0.1774E+00)( -0.1514E+01, -0.7810E-01)( -0.3661E+00, 0.1135E+00)( -0.4826E+01, -0.5457E+00)( ( 0.5609E+00, 0.1990E-02)( -0.5617E+00, -0.1615E+00)( -0.1018E+01, -0.2407E+00)( -0.1375E+01, -0.1705E+00)( -0.1516E+01, -0.7714E-01)( -0.3652E+00, 0.1106E+00)( -0.4835E+01, -0.5393E+00)( ( 0.5616E+00, 0.1990E-02)( -0.5641E+00, -0.1611E+00)( -0.1018E+01, -0.2367E+00)( -0.1377E+01, -0.1638E+00)( -0.1516E+01, -0.7583E-01)( -0.3650E+00, 0.1072E+00)( -0.4841E+01, -0.5303E+00)( ( 0.5624E+00, 0.1990E-02)( -0.5667E+00, -0.1595E+00)( -0.1019E+01, -0.2303E+00)( -0.1380E+01, -0.1572E+00)( -0.1517E+01, -0.7363E-01)( -0.3647E+00, 0.1031E+00)( -0.4848E+01, -0.5175E+00)( #Vac0 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kk # I1 : 7 # ISPIN : 2 IELAST : 100 # E1,E2 : 0.48884 0.56237 EFERMI : 0.52560 EFCTR 1.000000 # FERMI : 0.52560 # TK = 100.0 Kelvin = 1.990 mRyd # ALAT : 6.57058 # INTERV X,Y,Z : 20 20 20 # NACLS : 70 ( 0.4888E+00, 0.1990E-02)( 0.2462E+00, 0.2215E+00)( 0.8384E+00, 0.4071E+00)( 0.1229E+01, 0.3510E+00)( 0.1457E+01, 0.1569E+00)( 0.3851E+00, -0.4020E+00)( 0.4156E+01, 0.7345E+00)( ( 0.4896E+00, 0.1990E-02)( 0.2437E+00, 0.2193E+00)( 0.8328E+00, 0.4043E+00)( 0.1221E+01, 0.3506E+00)( 0.1455E+01, 0.1560E+00)( 0.3952E+00, -0.4007E+00)( 0.4147E+01, 0.7294E+00)( ( 0.4903E+00, 0.1990E-02)( 0.2426E+00, 0.2145E+00)( 0.8304E+00, 0.3977E+00)( 0.1216E+01, 0.3485E+00)( 0.1453E+01, 0.1539E+00)( 0.4013E+00, -0.3967E+00)( 0.4144E+01, 0.7180E+00)( ( 0.4911E+00, 0.1990E-02)( 0.2430E+00, 0.2092E+00)( 0.8305E+00, 0.3919E+00)( 0.1213E+01, 0.3496E+00)( 0.1453E+01, 0.1519E+00)( 0.4058E+00, -0.3949E+00)( 0.4145E+01, 0.7077E+00)( ( 0.4918E+00, 0.1990E-02)( 0.2441E+00, 0.2037E+00)( 0.8304E+00, 0.3862E+00)( 0.1205E+01, 0.3517E+00)( 0.1452E+01, 0.1498E+00)( 0.4127E+00, -0.3939E+00)( 0.4144E+01, 0.6976E+00)( ( 0.4925E+00, 0.1990E-02)( 0.2458E+00, 0.1980E+00)( 0.8313E+00, 0.3797E+00)( 0.1194E+01, 0.3507E+00)( 0.1452E+01, 0.1473E+00)( 0.4214E+00, -0.3906E+00)( 0.4144E+01, 0.6852E+00)( ( 0.4933E+00, 0.1990E-02)( 0.2484E+00, 0.1922E+00)( 0.8329E+00, 0.3745E+00)( 0.1183E+01, 0.3453E+00)( 0.1452E+01, 0.1452E+00)( 0.4301E+00, -0.3851E+00)( 0.4146E+01, 0.6721E+00)( ( 0.4940E+00, 0.1990E-02)( 0.2513E+00, 0.1870E+00)( 0.8321E+00, 0.3696E+00)( 0.1173E+01, 0.3365E+00)( 0.1451E+01, 0.1433E+00)( 0.4395E+00, -0.3774E+00)( 0.4147E+01, 0.6590E+00)( ( 0.4948E+00, 0.1990E-02)( 0.2539E+00, 0.1813E+00)( 0.8298E+00, 0.3605E+00)( 0.1165E+01, 0.3243E+00)( 0.1450E+01, 0.1402E+00)( 0.4479E+00, -0.3649E+00)( 0.4147E+01, 0.6413E+00)( ( 0.4955E+00, 0.1990E-02)( 0.2576E+00, 0.1748E+00)( 0.8315E+00, 0.3471E+00)( 0.1162E+01, 0.3102E+00)( 0.1451E+01, 0.1359E+00)( 0.4506E+00, -0.3491E+00)( 0.4153E+01, 0.6189E+00)( ( 0.4963E+00, 0.1990E-02)( 0.2628E+00, 0.1688E+00)( 0.8388E+00, 0.3340E+00)( 0.1164E+01, 0.2976E+00)( 0.1453E+01, 0.1319E+00)( 0.4474E+00, -0.3352E+00)( 0.4166E+01, 0.5971E+00)( ( 0.4970E+00, 0.1990E-02)( 0.2687E+00, 0.1638E+00)( 0.8499E+00, 0.3237E+00)( 0.1167E+01, 0.2877E+00)( 0.1456E+01, 0.1289E+00)( 0.4414E+00, -0.3251E+00)( 0.4183E+01, 0.5790E+00)( ( 0.4977E+00, 0.1990E-02)( 0.2751E+00, 0.1601E+00)( 0.8632E+00, 0.3180E+00)( 0.1171E+01, 0.2805E+00)( 0.1460E+01, 0.1273E+00)( 0.4347E+00, -0.3191E+00)( 0.4204E+01, 0.5668E+00)( ( 0.4985E+00, 0.1990E-02)( 0.2810E+00, 0.1580E+00)( 0.8751E+00, 0.3172E+00)( 0.1174E+01, 0.2757E+00)( 0.1463E+01, 0.1272E+00)( 0.4296E+00, -0.3168E+00)( 0.4222E+01, 0.5613E+00)( ( 0.4992E+00, 0.1990E-02)( 0.2853E+00, 0.1565E+00)( 0.8830E+00, 0.3183E+00)( 0.1175E+01, 0.2716E+00)( 0.1464E+01, 0.1277E+00)( 0.4280E+00, -0.3157E+00)( 0.4235E+01, 0.5583E+00)( ( 0.5000E+00, 0.1990E-02)( 0.2882E+00, 0.1543E+00)( 0.8882E+00, 0.3181E+00)( 0.1173E+01, 0.2660E+00)( 0.1465E+01, 0.1275E+00)( 0.4293E+00, -0.3132E+00)( 0.4244E+01, 0.5527E+00)( ( 0.5007E+00, 0.1990E-02)( 0.2907E+00, 0.1505E+00)( 0.8930E+00, 0.3159E+00)( 0.1172E+01, 0.2579E+00)( 0.1465E+01, 0.1264E+00)( 0.4314E+00, -0.3079E+00)( 0.4252E+01, 0.5427E+00)( ( 0.5015E+00, 0.1990E-02)( 0.2943E+00, 0.1453E+00)( 0.8987E+00, 0.3127E+00)( 0.1173E+01, 0.2473E+00)( 0.1466E+01, 0.1245E+00)( 0.4320E+00, -0.3000E+00)( 0.4264E+01, 0.5298E+00)( ( 0.5022E+00, 0.1990E-02)( 0.2997E+00, 0.1402E+00)( 0.9056E+00, 0.3099E+00)( 0.1177E+01, 0.2366E+00)( 0.1468E+01, 0.1227E+00)( 0.4297E+00, -0.2914E+00)( 0.4280E+01, 0.5179E+00)( ( 0.5029E+00, 0.1990E-02)( 0.3062E+00, 0.1360E+00)( 0.9124E+00, 0.3071E+00)( 0.1184E+01, 0.2285E+00)( 0.1470E+01, 0.1211E+00)( 0.4251E+00, -0.2838E+00)( 0.4297E+01, 0.5089E+00)( ( 0.5037E+00, 0.1990E-02)( 0.3131E+00, 0.1330E+00)( 0.9207E+00, 0.3035E+00)( 0.1191E+01, 0.2234E+00)( 0.1472E+01, 0.1197E+00)( 0.4188E+00, -0.2777E+00)( 0.4316E+01, 0.5019E+00)( ( 0.5044E+00, 0.1990E-02)( 0.3198E+00, 0.1312E+00)( 0.9316E+00, 0.3014E+00)( 0.1197E+01, 0.2202E+00)( 0.1475E+01, 0.1189E+00)( 0.4115E+00, -0.2743E+00)( 0.4335E+01, 0.4974E+00)( ( 0.5052E+00, 0.1990E-02)( 0.3258E+00, 0.1301E+00)( 0.9432E+00, 0.3027E+00)( 0.1201E+01, 0.2168E+00)( 0.1478E+01, 0.1190E+00)( 0.4050E+00, -0.2732E+00)( 0.4354E+01, 0.4954E+00)( ( 0.5059E+00, 0.1990E-02)( 0.3313E+00, 0.1292E+00)( 0.9536E+00, 0.3069E+00)( 0.1206E+01, 0.2131E+00)( 0.1481E+01, 0.1199E+00)( 0.3996E+00, -0.2736E+00)( 0.4371E+01, 0.4955E+00)( ( 0.5067E+00, 0.1990E-02)( 0.3363E+00, 0.1283E+00)( 0.9614E+00, 0.3127E+00)( 0.1210E+01, 0.2097E+00)( 0.1483E+01, 0.1213E+00)( 0.3960E+00, -0.2750E+00)( 0.4386E+01, 0.4970E+00)( ( 0.5074E+00, 0.1990E-02)( 0.3412E+00, 0.1272E+00)( 0.9671E+00, 0.3184E+00)( 0.1214E+01, 0.2064E+00)( 0.1484E+01, 0.1227E+00)( 0.3936E+00, -0.2764E+00)( 0.4401E+01, 0.4984E+00)( ( 0.5081E+00, 0.1990E-02)( 0.3464E+00, 0.1263E+00)( 0.9716E+00, 0.3242E+00)( 0.1219E+01, 0.2042E+00)( 0.1485E+01, 0.1241E+00)( 0.3922E+00, -0.2780E+00)( 0.4415E+01, 0.5009E+00)( ( 0.5089E+00, 0.1990E-02)( 0.3513E+00, 0.1262E+00)( 0.9742E+00, 0.3297E+00)( 0.1223E+01, 0.2028E+00)( 0.1486E+01, 0.1256E+00)( 0.3927E+00, -0.2792E+00)( 0.4427E+01, 0.5051E+00)( ( 0.5096E+00, 0.1990E-02)( 0.3556E+00, 0.1262E+00)( 0.9756E+00, 0.3335E+00)( 0.1225E+01, 0.2012E+00)( 0.1485E+01, 0.1266E+00)( 0.3940E+00, -0.2787E+00)( 0.4436E+01, 0.5089E+00)( ( 0.5104E+00, 0.1990E-02)( 0.3593E+00, 0.1263E+00)( 0.9772E+00, 0.3363E+00)( 0.1228E+01, 0.1989E+00)( 0.1485E+01, 0.1271E+00)( 0.3946E+00, -0.2769E+00)( 0.4444E+01, 0.5117E+00)( ( 0.5111E+00, 0.1990E-02)( 0.3622E+00, 0.1263E+00)( 0.9785E+00, 0.3385E+00)( 0.1230E+01, 0.1961E+00)( 0.1485E+01, 0.1273E+00)( 0.3945E+00, -0.2748E+00)( 0.4450E+01, 0.5134E+00)( ( 0.5119E+00, 0.1990E-02)( 0.3645E+00, 0.1253E+00)( 0.9799E+00, 0.3389E+00)( 0.1232E+01, 0.1926E+00)( 0.1484E+01, 0.1271E+00)( 0.3940E+00, -0.2723E+00)( 0.4455E+01, 0.5116E+00)( ( 0.5126E+00, 0.1990E-02)( 0.3672E+00, 0.1230E+00)( 0.9833E+00, 0.3383E+00)( 0.1235E+01, 0.1889E+00)( 0.1485E+01, 0.1263E+00)( 0.3923E+00, -0.2699E+00)( 0.4462E+01, 0.5067E+00)( ( 0.5133E+00, 0.1990E-02)( 0.3709E+00, 0.1204E+00)( 0.9888E+00, 0.3385E+00)( 0.1238E+01, 0.1851E+00)( 0.1485E+01, 0.1256E+00)( 0.3900E+00, -0.2682E+00)( 0.4473E+01, 0.5014E+00)( ( 0.5141E+00, 0.1990E-02)( 0.3755E+00, 0.1183E+00)( 0.9955E+00, 0.3402E+00)( 0.1242E+01, 0.1818E+00)( 0.1487E+01, 0.1253E+00)( 0.3872E+00, -0.2674E+00)( 0.4487E+01, 0.4982E+00)( ( 0.5148E+00, 0.1990E-02)( 0.3803E+00, 0.1170E+00)( 0.1003E+01, 0.3436E+00)( 0.1246E+01, 0.1795E+00)( 0.1488E+01, 0.1256E+00)( 0.3846E+00, -0.2676E+00)( 0.4502E+01, 0.4980E+00)( ( 0.5156E+00, 0.1990E-02)( 0.3849E+00, 0.1160E+00)( 0.1010E+01, 0.3487E+00)( 0.1249E+01, 0.1771E+00)( 0.1490E+01, 0.1264E+00)( 0.3824E+00, -0.2684E+00)( 0.4517E+01, 0.4999E+00)( ( 0.5163E+00, 0.1990E-02)( 0.3894E+00, 0.1152E+00)( 0.1018E+01, 0.3565E+00)( 0.1253E+01, 0.1745E+00)( 0.1491E+01, 0.1280E+00)( 0.3797E+00, -0.2698E+00)( 0.4531E+01, 0.5044E+00)( ( 0.5171E+00, 0.1990E-02)( 0.3937E+00, 0.1149E+00)( 0.1024E+01, 0.3672E+00)( 0.1257E+01, 0.1723E+00)( 0.1492E+01, 0.1304E+00)( 0.3776E+00, -0.2729E+00)( 0.4544E+01, 0.5119E+00)( ( 0.5178E+00, 0.1990E-02)( 0.3976E+00, 0.1146E+00)( 0.1028E+01, 0.3798E+00)( 0.1261E+01, 0.1710E+00)( 0.1491E+01, 0.1330E+00)( 0.3765E+00, -0.2769E+00)( 0.4555E+01, 0.5215E+00)( ( 0.5185E+00, 0.1990E-02)( 0.4011E+00, 0.1144E+00)( 0.1029E+01, 0.3942E+00)( 0.1265E+01, 0.1705E+00)( 0.1490E+01, 0.1356E+00)( 0.3761E+00, -0.2818E+00)( 0.4562E+01, 0.5329E+00)( ( 0.5193E+00, 0.1990E-02)( 0.4042E+00, 0.1140E+00)( 0.1027E+01, 0.4105E+00)( 0.1268E+01, 0.1710E+00)( 0.1489E+01, 0.1385E+00)( 0.3770E+00, -0.2885E+00)( 0.4565E+01, 0.5455E+00)( ( 0.5200E+00, 0.1990E-02)( 0.4069E+00, 0.1131E+00)( 0.1020E+01, 0.4275E+00)( 0.1269E+01, 0.1715E+00)( 0.1486E+01, 0.1412E+00)( 0.3812E+00, -0.2966E+00)( 0.4563E+01, 0.5566E+00)( ( 0.5208E+00, 0.1990E-02)( 0.4097E+00, 0.1116E+00)( 0.1008E+01, 0.4425E+00)( 0.1268E+01, 0.1703E+00)( 0.1481E+01, 0.1430E+00)( 0.3891E+00, -0.3040E+00)( 0.4557E+01, 0.5635E+00)( ( 0.5215E+00, 0.1990E-02)( 0.4129E+00, 0.1099E+00)( 0.9930E+00, 0.4546E+00)( 0.1267E+01, 0.1674E+00)( 0.1476E+01, 0.1438E+00)( 0.4000E+00, -0.3097E+00)( 0.4549E+01, 0.5660E+00)( ( 0.5223E+00, 0.1990E-02)( 0.4163E+00, 0.1080E+00)( 0.9739E+00, 0.4637E+00)( 0.1266E+01, 0.1631E+00)( 0.1471E+01, 0.1433E+00)( 0.4140E+00, -0.3129E+00)( 0.4541E+01, 0.5653E+00)( ( 0.5230E+00, 0.1990E-02)( 0.4199E+00, 0.1059E+00)( 0.9517E+00, 0.4674E+00)( 0.1266E+01, 0.1569E+00)( 0.1465E+01, 0.1409E+00)( 0.4300E+00, -0.3112E+00)( 0.4533E+01, 0.5599E+00)( ( 0.5237E+00, 0.1990E-02)( 0.4239E+00, 0.1037E+00)( 0.9298E+00, 0.4648E+00)( 0.1269E+01, 0.1498E+00)( 0.1460E+01, 0.1366E+00)( 0.4446E+00, -0.3047E+00)( 0.4527E+01, 0.5502E+00)( ( 0.5245E+00, 0.1990E-02)( 0.4283E+00, 0.1018E+00)( 0.9102E+00, 0.4584E+00)( 0.1273E+01, 0.1435E+00)( 0.1456E+01, 0.1317E+00)( 0.4566E+00, -0.2961E+00)( 0.4524E+01, 0.5393E+00)( ( 0.5252E+00, 0.1990E-02)( 0.4328E+00, 0.9999E-01)( 0.8921E+00, 0.4497E+00)( 0.1278E+01, 0.1386E+00)( 0.1453E+01, 0.1268E+00)( 0.4672E+00, -0.2867E+00)( 0.4524E+01, 0.5283E+00)( ( 0.5260E+00, 0.1990E-02)( 0.4372E+00, 0.9829E-01)( 0.8743E+00, 0.4389E+00)( 0.1283E+01, 0.1348E+00)( 0.1451E+01, 0.1217E+00)( 0.4776E+00, -0.2765E+00)( 0.4523E+01, 0.5172E+00)( ( 0.5267E+00, 0.1990E-02)( 0.4416E+00, 0.9634E-01)( 0.8561E+00, 0.4240E+00)( 0.1287E+01, 0.1312E+00)( 0.1448E+01, 0.1159E+00)( 0.4881E+00, -0.2638E+00)( 0.4521E+01, 0.5037E+00)( ( 0.5275E+00, 0.1990E-02)( 0.4463E+00, 0.9395E-01)( 0.8402E+00, 0.4032E+00)( 0.1290E+01, 0.1264E+00)( 0.1447E+01, 0.1089E+00)( 0.4970E+00, -0.2473E+00)( 0.4520E+01, 0.4852E+00)( ( 0.5282E+00, 0.1990E-02)( 0.4517E+00, 0.9146E-01)( 0.8300E+00, 0.3778E+00)( 0.1295E+01, 0.1208E+00)( 0.1447E+01, 0.1013E+00)( 0.5016E+00, -0.2285E+00)( 0.4525E+01, 0.4628E+00)( ( 0.5289E+00, 0.1990E-02)( 0.4576E+00, 0.8925E-01)( 0.8259E+00, 0.3514E+00)( 0.1301E+01, 0.1154E+00)( 0.1448E+01, 0.9391E-01)( 0.5024E+00, -0.2100E+00)( 0.4535E+01, 0.4399E+00)( ( 0.5297E+00, 0.1990E-02)( 0.4640E+00, 0.8723E-01)( 0.8269E+00, 0.3251E+00)( 0.1307E+01, 0.1102E+00)( 0.1451E+01, 0.8698E-01)( 0.5008E+00, -0.1921E+00)( 0.4549E+01, 0.4174E+00)( ( 0.5304E+00, 0.1990E-02)( 0.4710E+00, 0.8546E-01)( 0.8329E+00, 0.2992E+00)( 0.1314E+01, 0.1051E+00)( 0.1454E+01, 0.8021E-01)( 0.4966E+00, -0.1742E+00)( 0.4568E+01, 0.3957E+00)( ( 0.5312E+00, 0.1990E-02)( 0.4786E+00, 0.8430E-01)( 0.8443E+00, 0.2749E+00)( 0.1322E+01, 0.1003E+00)( 0.1459E+01, 0.7373E-01)( 0.4891E+00, -0.1569E+00)( 0.4593E+01, 0.3763E+00)( ( 0.5319E+00, 0.1990E-02)( 0.4865E+00, 0.8413E-01)( 0.8606E+00, 0.2545E+00)( 0.1331E+01, 0.9651E-01)( 0.1464E+01, 0.6817E-01)( 0.4783E+00, -0.1419E+00)( 0.4621E+01, 0.3614E+00)( ( 0.5327E+00, 0.1990E-02)( 0.4939E+00, 0.8467E-01)( 0.8798E+00, 0.2393E+00)( 0.1341E+01, 0.9388E-01)( 0.1471E+01, 0.6412E-01)( 0.4654E+00, -0.1304E+00)( 0.4651E+01, 0.3516E+00)( ( 0.5334E+00, 0.1990E-02)( 0.5012E+00, 0.8534E-01)( 0.8993E+00, 0.2292E+00)( 0.1351E+01, 0.9230E-01)( 0.1478E+01, 0.6159E-01)( 0.4522E+00, -0.1224E+00)( 0.4681E+01, 0.3460E+00)( ( 0.5341E+00, 0.1990E-02)( 0.5085E+00, 0.8599E-01)( 0.9179E+00, 0.2226E+00)( 0.1360E+01, 0.9153E-01)( 0.1484E+01, 0.6010E-01)( 0.4398E+00, -0.1171E+00)( 0.4711E+01, 0.3431E+00)( ( 0.5349E+00, 0.1990E-02)( 0.5164E+00, 0.8668E-01)( 0.9356E+00, 0.2180E+00)( 0.1370E+01, 0.9122E-01)( 0.1490E+01, 0.5909E-01)( 0.4286E+00, -0.1132E+00)( 0.4740E+01, 0.3418E+00)( ( 0.5356E+00, 0.1990E-02)( 0.5253E+00, 0.8801E-01)( 0.9536E+00, 0.2150E+00)( 0.1380E+01, 0.9129E-01)( 0.1496E+01, 0.5829E-01)( 0.4179E+00, -0.1101E+00)( 0.4772E+01, 0.3425E+00)( ( 0.5364E+00, 0.1990E-02)( 0.5350E+00, 0.9107E-01)( 0.9728E+00, 0.2150E+00)( 0.1391E+01, 0.9246E-01)( 0.1502E+01, 0.5802E-01)( 0.4068E+00, -0.1080E+00)( 0.4807E+01, 0.3485E+00)( ( 0.5371E+00, 0.1990E-02)( 0.5441E+00, 0.9657E-01)( 0.9917E+00, 0.2198E+00)( 0.1402E+01, 0.9575E-01)( 0.1508E+01, 0.5893E-01)( 0.3958E+00, -0.1081E+00)( 0.4842E+01, 0.3630E+00)( ( 0.5379E+00, 0.1990E-02)( 0.5512E+00, 0.1038E+00)( 0.1007E+01, 0.2293E+00)( 0.1412E+01, 0.1012E+00)( 0.1514E+01, 0.6110E-01)( 0.3860E+00, -0.1103E+00)( 0.4870E+01, 0.3850E+00)( ( 0.5386E+00, 0.1990E-02)( 0.5557E+00, 0.1110E+00)( 0.1018E+01, 0.2414E+00)( 0.1420E+01, 0.1078E+00)( 0.1518E+01, 0.6411E-01)( 0.3784E+00, -0.1142E+00)( 0.4890E+01, 0.4101E+00)( ( 0.5393E+00, 0.1990E-02)( 0.5584E+00, 0.1168E+00)( 0.1022E+01, 0.2527E+00)( 0.1426E+01, 0.1139E+00)( 0.1521E+01, 0.6714E-01)( 0.3735E+00, -0.1182E+00)( 0.4902E+01, 0.4324E+00)( ( 0.5401E+00, 0.1990E-02)( 0.5608E+00, 0.1207E+00)( 0.1024E+01, 0.2607E+00)( 0.1432E+01, 0.1189E+00)( 0.1523E+01, 0.6943E-01)( 0.3706E+00, -0.1210E+00)( 0.4910E+01, 0.4487E+00)( ( 0.5408E+00, 0.1990E-02)( 0.5644E+00, 0.1235E+00)( 0.1025E+01, 0.2652E+00)( 0.1438E+01, 0.1233E+00)( 0.1526E+01, 0.7097E-01)( 0.3681E+00, -0.1220E+00)( 0.4921E+01, 0.4610E+00)( ( 0.5416E+00, 0.1990E-02)( 0.5695E+00, 0.1263E+00)( 0.1027E+01, 0.2682E+00)( 0.1446E+01, 0.1287E+00)( 0.1529E+01, 0.7238E-01)( 0.3648E+00, -0.1222E+00)( 0.4936E+01, 0.4734E+00)( ( 0.5423E+00, 0.1990E-02)( 0.5757E+00, 0.1305E+00)( 0.1031E+01, 0.2719E+00)( 0.1453E+01, 0.1361E+00)( 0.1532E+01, 0.7451E-01)( 0.3606E+00, -0.1229E+00)( 0.4953E+01, 0.4901E+00)( ( 0.5431E+00, 0.1990E-02)( 0.5819E+00, 0.1366E+00)( 0.1035E+01, 0.2776E+00)( 0.1459E+01, 0.1454E+00)( 0.1535E+01, 0.7778E-01)( 0.3569E+00, -0.1249E+00)( 0.4968E+01, 0.5126E+00)( ( 0.5438E+00, 0.1990E-02)( 0.5869E+00, 0.1445E+00)( 0.1035E+01, 0.2835E+00)( 0.1463E+01, 0.1557E+00)( 0.1537E+01, 0.8154E-01)( 0.3547E+00, -0.1268E+00)( 0.4977E+01, 0.5384E+00)( ( 0.5445E+00, 0.1990E-02)( 0.5903E+00, 0.1533E+00)( 0.1035E+01, 0.2877E+00)( 0.1465E+01, 0.1661E+00)( 0.1539E+01, 0.8524E-01)( 0.3526E+00, -0.1277E+00)( 0.4982E+01, 0.5647E+00)( ( 0.5453E+00, 0.1990E-02)( 0.5914E+00, 0.1627E+00)( 0.1035E+01, 0.2914E+00)( 0.1466E+01, 0.1769E+00)( 0.1539E+01, 0.8923E-01)( 0.3498E+00, -0.1288E+00)( 0.4981E+01, 0.5915E+00)( ( 0.5460E+00, 0.1990E-02)( 0.5904E+00, 0.1712E+00)( 0.1034E+01, 0.2952E+00)( 0.1463E+01, 0.1873E+00)( 0.1539E+01, 0.9311E-01)( 0.3474E+00, -0.1309E+00)( 0.4973E+01, 0.6160E+00)( ( 0.5468E+00, 0.1990E-02)( 0.5882E+00, 0.1782E+00)( 0.1031E+01, 0.2984E+00)( 0.1459E+01, 0.1957E+00)( 0.1537E+01, 0.9610E-01)( 0.3462E+00, -0.1333E+00)( 0.4961E+01, 0.6351E+00)( ( 0.5475E+00, 0.1990E-02)( 0.5855E+00, 0.1841E+00)( 0.1027E+01, 0.3000E+00)( 0.1453E+01, 0.2016E+00)( 0.1535E+01, 0.9795E-01)( 0.3462E+00, -0.1353E+00)( 0.4947E+01, 0.6485E+00)( ( 0.5483E+00, 0.1990E-02)( 0.5821E+00, 0.1889E+00)( 0.1023E+01, 0.2988E+00)( 0.1448E+01, 0.2052E+00)( 0.1533E+01, 0.9878E-01)( 0.3468E+00, -0.1360E+00)( 0.4933E+01, 0.6557E+00)( ( 0.5490E+00, 0.1990E-02)( 0.5791E+00, 0.1922E+00)( 0.1022E+01, 0.2951E+00)( 0.1443E+01, 0.2067E+00)( 0.1532E+01, 0.9884E-01)( 0.3470E+00, -0.1353E+00)( 0.4923E+01, 0.6575E+00)( ( 0.5497E+00, 0.1990E-02)( 0.5769E+00, 0.1951E+00)( 0.1023E+01, 0.2917E+00)( 0.1441E+01, 0.2076E+00)( 0.1532E+01, 0.9891E-01)( 0.3456E+00, -0.1343E+00)( 0.4920E+01, 0.6590E+00)( ( 0.5505E+00, 0.1990E-02)( 0.5749E+00, 0.1987E+00)( 0.1027E+01, 0.2909E+00)( 0.1441E+01, 0.2100E+00)( 0.1533E+01, 0.9987E-01)( 0.3430E+00, -0.1344E+00)( 0.4919E+01, 0.6650E+00)( ( 0.5512E+00, 0.1990E-02)( 0.5720E+00, 0.2028E+00)( 0.1029E+01, 0.2927E+00)( 0.1441E+01, 0.2147E+00)( 0.1533E+01, 0.1019E+00)( 0.3405E+00, -0.1363E+00)( 0.4917E+01, 0.6758E+00)( ( 0.5520E+00, 0.1990E-02)( 0.5675E+00, 0.2065E+00)( 0.1030E+01, 0.2958E+00)( 0.1440E+01, 0.2215E+00)( 0.1533E+01, 0.1047E+00)( 0.3391E+00, -0.1396E+00)( 0.4910E+01, 0.6889E+00)( ( 0.5527E+00, 0.1990E-02)( 0.5616E+00, 0.2090E+00)( 0.1030E+01, 0.3002E+00)( 0.1435E+01, 0.2293E+00)( 0.1531E+01, 0.1080E+00)( 0.3394E+00, -0.1440E+00)( 0.4897E+01, 0.7025E+00)( ( 0.5535E+00, 0.1990E-02)( 0.5549E+00, 0.2096E+00)( 0.1025E+01, 0.3048E+00)( 0.1426E+01, 0.2363E+00)( 0.1527E+01, 0.1112E+00)( 0.3425E+00, -0.1486E+00)( 0.4876E+01, 0.7133E+00)( ( 0.5542E+00, 0.1990E-02)( 0.5478E+00, 0.2082E+00)( 0.1016E+01, 0.3069E+00)( 0.1415E+01, 0.2401E+00)( 0.1522E+01, 0.1128E+00)( 0.3483E+00, -0.1514E+00)( 0.4849E+01, 0.7165E+00)( ( 0.5549E+00, 0.1990E-02)( 0.5408E+00, 0.2047E+00)( 0.1006E+01, 0.3044E+00)( 0.1402E+01, 0.2399E+00)( 0.1515E+01, 0.1119E+00)( 0.3554E+00, -0.1514E+00)( 0.4819E+01, 0.7095E+00)( ( 0.5557E+00, 0.1990E-02)( 0.5341E+00, 0.1978E+00)( 0.9958E+00, 0.2962E+00)( 0.1388E+01, 0.2353E+00)( 0.1509E+01, 0.1084E+00)( 0.3626E+00, -0.1483E+00)( 0.4790E+01, 0.6895E+00)( ( 0.5564E+00, 0.1990E-02)( 0.5308E+00, 0.1872E+00)( 0.9897E+00, 0.2826E+00)( 0.1378E+01, 0.2258E+00)( 0.1505E+01, 0.1021E+00)( 0.3683E+00, -0.1422E+00)( 0.4771E+01, 0.6555E+00)( ( 0.5572E+00, 0.1990E-02)( 0.5332E+00, 0.1763E+00)( 0.9905E+00, 0.2678E+00)( 0.1372E+01, 0.2142E+00)( 0.1503E+01, 0.9472E-01)( 0.3711E+00, -0.1346E+00)( 0.4770E+01, 0.6184E+00)( ( 0.5579E+00, 0.1990E-02)( 0.5391E+00, 0.1686E+00)( 0.9964E+00, 0.2562E+00)( 0.1370E+01, 0.2033E+00)( 0.1504E+01, 0.8812E-01)( 0.3714E+00, -0.1274E+00)( 0.4781E+01, 0.5888E+00)( ( 0.5587E+00, 0.1990E-02)( 0.5458E+00, 0.1640E+00)( 0.1004E+01, 0.2486E+00)( 0.1369E+01, 0.1935E+00)( 0.1507E+01, 0.8307E-01)( 0.3700E+00, -0.1213E+00)( 0.4796E+01, 0.5678E+00)( ( 0.5594E+00, 0.1990E-02)( 0.5524E+00, 0.1617E+00)( 0.1011E+01, 0.2444E+00)( 0.1371E+01, 0.1849E+00)( 0.1511E+01, 0.7980E-01)( 0.3679E+00, -0.1168E+00)( 0.4812E+01, 0.5541E+00)( ( 0.5601E+00, 0.1990E-02)( 0.5578E+00, 0.1612E+00)( 0.1016E+01, 0.2425E+00)( 0.1373E+01, 0.1774E+00)( 0.1514E+01, 0.7810E-01)( 0.3661E+00, -0.1135E+00)( 0.4826E+01, 0.5457E+00)( ( 0.5609E+00, 0.1990E-02)( 0.5617E+00, 0.1615E+00)( 0.1018E+01, 0.2407E+00)( 0.1375E+01, 0.1705E+00)( 0.1516E+01, 0.7714E-01)( 0.3652E+00, -0.1106E+00)( 0.4835E+01, 0.5393E+00)( ( 0.5616E+00, 0.1990E-02)( 0.5641E+00, 0.1611E+00)( 0.1018E+01, 0.2367E+00)( 0.1377E+01, 0.1638E+00)( 0.1516E+01, 0.7583E-01)( 0.3650E+00, -0.1072E+00)( 0.4841E+01, 0.5303E+00)( ( 0.5624E+00, 0.1990E-02)( 0.5667E+00, 0.1595E+00)( 0.1019E+01, 0.2303E+00)( 0.1380E+01, 0.1572E+00)( 0.1517E+01, 0.7363E-01)( 0.3647E+00, -0.1031E+00)( 0.4848E+01, 0.5175E+00)( #Vac0 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kk # I1 : 8 # ISPIN : 1 IELAST : 100 # E1,E2 : 0.48884 0.56237 EFERMI : 0.52560 EFCTR 1.000000 # FERMI : 0.52560 # TK = 100.0 Kelvin = 1.990 mRyd # ALAT : 6.57058 # INTERV X,Y,Z : 20 20 20 # NACLS : 70 ( 0.4888E+00, 0.1990E-02)( -0.4584E+00, -0.9013E-01)( -0.8598E+00, -0.2048E+00)( -0.1112E+01, -0.2821E+00)( -0.1492E+01, -0.1574E+00)( -0.2504E+00, 0.1653E+00)( -0.4172E+01, -0.5692E+00)( ( 0.4896E+00, 0.1990E-02)( -0.4591E+00, -0.8928E-01)( -0.8605E+00, -0.2016E+00)( -0.1111E+01, -0.2775E+00)( -0.1490E+01, -0.1569E+00)( -0.2513E+00, 0.1628E+00)( -0.4172E+01, -0.5624E+00)( ( 0.4903E+00, 0.1990E-02)( -0.4603E+00, -0.8739E-01)( -0.8631E+00, -0.1968E+00)( -0.1112E+01, -0.2716E+00)( -0.1488E+01, -0.1553E+00)( -0.2512E+00, 0.1597E+00)( -0.4175E+01, -0.5515E+00)( ( 0.4911E+00, 0.1990E-02)( -0.4621E+00, -0.8498E-01)( -0.8672E+00, -0.1929E+00)( -0.1113E+01, -0.2662E+00)( -0.1487E+01, -0.1542E+00)( -0.2506E+00, 0.1571E+00)( -0.4180E+01, -0.5411E+00)( ( 0.4918E+00, 0.1990E-02)( -0.4645E+00, -0.8217E-01)( -0.8712E+00, -0.1896E+00)( -0.1114E+01, -0.2601E+00)( -0.1486E+01, -0.1532E+00)( -0.2505E+00, 0.1546E+00)( -0.4186E+01, -0.5306E+00)( ( 0.4925E+00, 0.1990E-02)( -0.4677E+00, -0.7923E-01)( -0.8752E+00, -0.1866E+00)( -0.1115E+01, -0.2528E+00)( -0.1484E+01, -0.1517E+00)( -0.2503E+00, 0.1515E+00)( -0.4193E+01, -0.5188E+00)( ( 0.4933E+00, 0.1990E-02)( -0.4717E+00, -0.7661E-01)( -0.8791E+00, -0.1840E+00)( 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0.5564E+00, 0.1990E-02)( -0.6751E+00, -0.2683E+00)( -0.1161E+01, -0.2294E+00)( -0.1381E+01, -0.1705E+00)( -0.1553E+01, -0.1240E+00)( -0.1490E+00, 0.1115E+00)( -0.4920E+01, -0.6808E+00)( ( 0.5572E+00, 0.1990E-02)( -0.6726E+00, -0.2489E+00)( -0.1161E+01, -0.2205E+00)( -0.1381E+01, -0.1578E+00)( -0.1550E+01, -0.1161E+00)( -0.1514E+00, 0.1041E+00)( -0.4916E+01, -0.6391E+00)( ( 0.5579E+00, 0.1990E-02)( -0.6766E+00, -0.2322E+00)( -0.1164E+01, -0.2132E+00)( -0.1385E+01, -0.1470E+00)( -0.1550E+01, -0.1087E+00)( -0.1509E+00, 0.9739E-01)( -0.4926E+01, -0.6037E+00)( ( 0.5587E+00, 0.1990E-02)( -0.6841E+00, -0.2196E+00)( -0.1168E+01, -0.2083E+00)( -0.1391E+01, -0.1392E+00)( -0.1552E+01, -0.1024E+00)( -0.1485E+00, 0.9197E-01)( -0.4944E+01, -0.5775E+00)( ( 0.5594E+00, 0.1990E-02)( -0.6932E+00, -0.2109E+00)( -0.1173E+01, -0.2058E+00)( -0.1398E+01, -0.1341E+00)( -0.1555E+01, -0.9790E-01)( -0.1450E+00, 0.8848E-01)( -0.4964E+01, -0.5601E+00)( ( 0.5601E+00, 0.1990E-02)( -0.7023E+00, -0.2059E+00)( -0.1176E+01, -0.2052E+00)( -0.1404E+01, -0.1310E+00)( -0.1558E+01, -0.9520E-01)( -0.1418E+00, 0.8692E-01)( -0.4982E+01, -0.5503E+00)( ( 0.5609E+00, 0.1990E-02)( -0.7100E+00, -0.2037E+00)( -0.1177E+01, -0.2050E+00)( -0.1409E+01, -0.1292E+00)( -0.1560E+01, -0.9353E-01)( -0.1398E+00, 0.8667E-01)( -0.4996E+01, -0.5448E+00)( ( 0.5616E+00, 0.1990E-02)( -0.7155E+00, -0.2024E+00)( -0.1176E+01, -0.2030E+00)( -0.1413E+01, -0.1276E+00)( -0.1560E+01, -0.9148E-01)( -0.1396E+00, 0.8628E-01)( -0.5004E+01, -0.5382E+00)( ( 0.5624E+00, 0.1990E-02)( -0.7201E+00, -0.2006E+00)( -0.1175E+01, -0.1976E+00)( -0.1416E+01, -0.1255E+00)( -0.1561E+01, -0.8796E-01)( -0.1401E+00, 0.8430E-01)( -0.5012E+01, -0.5273E+00)( #Vac0 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kk # I1 : 8 # ISPIN : 2 IELAST : 100 # E1,E2 : 0.48884 0.56237 EFERMI : 0.52560 EFCTR 1.000000 # FERMI : 0.52560 # TK = 100.0 Kelvin = 1.990 mRyd # ALAT : 6.57058 # INTERV X,Y,Z : 20 20 20 # NACLS : 70 ( 0.4888E+00, 0.1990E-02)( 0.4584E+00, 0.9013E-01)( 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0.1539E+01, 0.5818E-01)( 0.1783E+00, -0.5540E-01)( 0.4908E+01, 0.2990E+00)( ( 0.5349E+00, 0.1990E-02)( 0.7556E+00, 0.7885E-01)( 0.1112E+01, 0.1289E+00)( 0.1351E+01, 0.8916E-01)( 0.1545E+01, 0.5776E-01)( 0.1728E+00, -0.5419E-01)( 0.4936E+01, 0.3005E+00)( ( 0.5356E+00, 0.1990E-02)( 0.7645E+00, 0.8222E-01)( 0.1123E+01, 0.1287E+00)( 0.1361E+01, 0.8869E-01)( 0.1550E+01, 0.5741E-01)( 0.1671E+00, -0.5325E-01)( 0.4966E+01, 0.3037E+00)( ( 0.5364E+00, 0.1990E-02)( 0.7746E+00, 0.8704E-01)( 0.1135E+01, 0.1301E+00)( 0.1371E+01, 0.8968E-01)( 0.1556E+01, 0.5759E-01)( 0.1611E+00, -0.5293E-01)( 0.4999E+01, 0.3115E+00)( ( 0.5371E+00, 0.1990E-02)( 0.7847E+00, 0.9423E-01)( 0.1148E+01, 0.1346E+00)( 0.1381E+01, 0.9277E-01)( 0.1563E+01, 0.5897E-01)( 0.1550E+00, -0.5368E-01)( 0.5031E+01, 0.3269E+00)( ( 0.5379E+00, 0.1990E-02)( 0.7933E+00, 0.1035E+00)( 0.1158E+01, 0.1419E+00)( 0.1391E+01, 0.9777E-01)( 0.1568E+01, 0.6157E-01)( 0.1494E+00, -0.5551E-01)( 0.5060E+01, 0.3492E+00)( ( 0.5386E+00, 0.1990E-02)( 0.7997E+00, 0.1133E+00)( 0.1165E+01, 0.1505E+00)( 0.1397E+01, 0.1037E+00)( 0.1573E+01, 0.6487E-01)( 0.1448E+00, -0.5800E-01)( 0.5080E+01, 0.3744E+00)( ( 0.5393E+00, 0.1990E-02)( 0.8043E+00, 0.1223E+00)( 0.1170E+01, 0.1585E+00)( 0.1402E+01, 0.1091E+00)( 0.1576E+01, 0.6809E-01)( 0.1413E+00, -0.6052E-01)( 0.5094E+01, 0.3974E+00)( ( 0.5401E+00, 0.1990E-02)( 0.8086E+00, 0.1295E+00)( 0.1172E+01, 0.1646E+00)( 0.1407E+01, 0.1133E+00)( 0.1579E+01, 0.7063E-01)( 0.1384E+00, -0.6252E-01)( 0.5105E+01, 0.4154E+00)( ( 0.5408E+00, 0.1990E-02)( 0.8144E+00, 0.1355E+00)( 0.1176E+01, 0.1693E+00)( 0.1411E+01, 0.1166E+00)( 0.1582E+01, 0.7257E-01)( 0.1354E+00, -0.6405E-01)( 0.5119E+01, 0.4300E+00)( ( 0.5416E+00, 0.1990E-02)( 0.8227E+00, 0.1422E+00)( 0.1179E+01, 0.1738E+00)( 0.1417E+01, 0.1203E+00)( 0.1586E+01, 0.7457E-01)( 0.1320E+00, -0.6558E-01)( 0.5137E+01, 0.4453E+00)( ( 0.5423E+00, 0.1990E-02)( 0.8332E+00, 0.1518E+00)( 0.1183E+01, 0.1791E+00)( 0.1423E+01, 0.1252E+00)( 0.1590E+01, 0.7750E-01)( 0.1283E+00, -0.6774E-01)( 0.5157E+01, 0.4659E+00)( ( 0.5431E+00, 0.1990E-02)( 0.8438E+00, 0.1657E+00)( 0.1186E+01, 0.1853E+00)( 0.1428E+01, 0.1318E+00)( 0.1593E+01, 0.8162E-01)( 0.1251E+00, -0.7071E-01)( 0.5177E+01, 0.4938E+00)( ( 0.5438E+00, 0.1990E-02)( 0.8524E+00, 0.1844E+00)( 0.1187E+01, 0.1913E+00)( 0.1432E+01, 0.1393E+00)( 0.1596E+01, 0.8619E-01)( 0.1227E+00, -0.7378E-01)( 0.5190E+01, 0.5275E+00)( ( 0.5445E+00, 0.1990E-02)( 0.8566E+00, 0.2074E+00)( 0.1188E+01, 0.1958E+00)( 0.1434E+01, 0.1472E+00)( 0.1597E+01, 0.9064E-01)( 0.1206E+00, -0.7655E-01)( 0.5197E+01, 0.5645E+00)( ( 0.5453E+00, 0.1990E-02)( 0.8532E+00, 0.2329E+00)( 0.1189E+01, 0.1999E+00)( 0.1435E+01, 0.1553E+00)( 0.1598E+01, 0.9544E-01)( 0.1183E+00, -0.7971E-01)( 0.5194E+01, 0.6039E+00)( ( 0.5460E+00, 0.1990E-02)( 0.8408E+00, 0.2552E+00)( 0.1191E+01, 0.2046E+00)( 0.1432E+01, 0.1628E+00)( 0.1598E+01, 0.1004E+00)( 0.1167E+00, -0.8351E-01)( 0.5179E+01, 0.6395E+00)( ( 0.5468E+00, 0.1990E-02)( 0.8238E+00, 0.2700E+00)( 0.1191E+01, 0.2096E+00)( 0.1428E+01, 0.1680E+00)( 0.1597E+01, 0.1049E+00)( 0.1162E+00, -0.8734E-01)( 0.5156E+01, 0.6651E+00)( ( 0.5475E+00, 0.1990E-02)( 0.8071E+00, 0.2779E+00)( 0.1189E+01, 0.2142E+00)( 0.1424E+01, 0.1707E+00)( 0.1595E+01, 0.1083E+00)( 0.1164E+00, -0.9050E-01)( 0.5132E+01, 0.6806E+00)( ( 0.5483E+00, 0.1990E-02)( 0.7924E+00, 0.2811E+00)( 0.1187E+01, 0.2169E+00)( 0.1421E+01, 0.1713E+00)( 0.1593E+01, 0.1106E+00)( 0.1169E+00, -0.9278E-01)( 0.5110E+01, 0.6871E+00)( ( 0.5490E+00, 0.1990E-02)( 0.7809E+00, 0.2812E+00)( 0.1185E+01, 0.2172E+00)( 0.1419E+01, 0.1706E+00)( 0.1592E+01, 0.1118E+00)( 0.1169E+00, -0.9439E-01)( 0.5094E+01, 0.6864E+00)( ( 0.5497E+00, 0.1990E-02)( 0.7731E+00, 0.2803E+00)( 0.1186E+01, 0.2167E+00)( 0.1419E+01, 0.1702E+00)( 0.1592E+01, 0.1129E+00)( 0.1161E+00, -0.9613E-01)( 0.5086E+01, 0.6840E+00)( ( 0.5505E+00, 0.1990E-02)( 0.7683E+00, 0.2808E+00)( 0.1189E+01, 0.2177E+00)( 0.1421E+01, 0.1711E+00)( 0.1592E+01, 0.1150E+00)( 0.1149E+00, -0.9885E-01)( 0.5085E+01, 0.6858E+00)( ( 0.5512E+00, 0.1990E-02)( 0.7644E+00, 0.2839E+00)( 0.1191E+01, 0.2208E+00)( 0.1422E+01, 0.1738E+00)( 0.1592E+01, 0.1186E+00)( 0.1141E+00, -0.1028E+00)( 0.5084E+01, 0.6943E+00)( ( 0.5520E+00, 0.1990E-02)( 0.7592E+00, 0.2894E+00)( 0.1193E+01, 0.2255E+00)( 0.1422E+01, 0.1780E+00)( 0.1591E+01, 0.1231E+00)( 0.1146E+00, -0.1077E+00)( 0.5079E+01, 0.7084E+00)( ( 0.5527E+00, 0.1990E-02)( 0.7507E+00, 0.2964E+00)( 0.1192E+01, 0.2316E+00)( 0.1419E+01, 0.1827E+00)( 0.1588E+01, 0.1281E+00)( 0.1170E+00, -0.1130E+00)( 0.5067E+01, 0.7258E+00)( ( 0.5535E+00, 0.1990E-02)( 0.7373E+00, 0.3025E+00)( 0.1188E+01, 0.2375E+00)( 0.1414E+01, 0.1868E+00)( 0.1582E+01, 0.1323E+00)( 0.1217E+00, -0.1177E+00)( 0.5044E+01, 0.7414E+00)( ( 0.5542E+00, 0.1990E-02)( 0.7198E+00, 0.3035E+00)( 0.1182E+01, 0.2409E+00)( 0.1407E+01, 0.1889E+00)( 0.1575E+01, 0.1344E+00)( 0.1284E+00, -0.1204E+00)( 0.5012E+01, 0.7473E+00)( ( 0.5549E+00, 0.1990E-02)( 0.7019E+00, 0.2979E+00)( 0.1174E+01, 0.2409E+00)( 0.1397E+01, 0.1877E+00)( 0.1567E+01, 0.1338E+00)( 0.1360E+00, -0.1204E+00)( 0.4976E+01, 0.7399E+00)( ( 0.5557E+00, 0.1990E-02)( 0.6858E+00, 0.2861E+00)( 0.1166E+01, 0.2371E+00)( 0.1388E+01, 0.1816E+00)( 0.1559E+01, 0.1304E+00)( 0.1434E+00, -0.1174E+00)( 0.4943E+01, 0.7178E+00)( ( 0.5564E+00, 0.1990E-02)( 0.6751E+00, 0.2683E+00)( 0.1161E+01, 0.2294E+00)( 0.1381E+01, 0.1705E+00)( 0.1553E+01, 0.1240E+00)( 0.1490E+00, -0.1115E+00)( 0.4920E+01, 0.6808E+00)( ( 0.5572E+00, 0.1990E-02)( 0.6726E+00, 0.2489E+00)( 0.1161E+01, 0.2205E+00)( 0.1381E+01, 0.1578E+00)( 0.1550E+01, 0.1161E+00)( 0.1514E+00, -0.1041E+00)( 0.4916E+01, 0.6391E+00)( ( 0.5579E+00, 0.1990E-02)( 0.6766E+00, 0.2322E+00)( 0.1164E+01, 0.2132E+00)( 0.1385E+01, 0.1470E+00)( 0.1550E+01, 0.1087E+00)( 0.1509E+00, -0.9739E-01)( 0.4926E+01, 0.6037E+00)( ( 0.5587E+00, 0.1990E-02)( 0.6841E+00, 0.2196E+00)( 0.1168E+01, 0.2083E+00)( 0.1391E+01, 0.1392E+00)( 0.1552E+01, 0.1024E+00)( 0.1485E+00, -0.9197E-01)( 0.4944E+01, 0.5775E+00)( ( 0.5594E+00, 0.1990E-02)( 0.6932E+00, 0.2109E+00)( 0.1173E+01, 0.2058E+00)( 0.1398E+01, 0.1341E+00)( 0.1555E+01, 0.9790E-01)( 0.1450E+00, -0.8848E-01)( 0.4964E+01, 0.5601E+00)( ( 0.5601E+00, 0.1990E-02)( 0.7023E+00, 0.2059E+00)( 0.1176E+01, 0.2052E+00)( 0.1404E+01, 0.1310E+00)( 0.1558E+01, 0.9520E-01)( 0.1418E+00, -0.8692E-01)( 0.4982E+01, 0.5503E+00)( ( 0.5609E+00, 0.1990E-02)( 0.7100E+00, 0.2037E+00)( 0.1177E+01, 0.2050E+00)( 0.1409E+01, 0.1292E+00)( 0.1560E+01, 0.9353E-01)( 0.1398E+00, -0.8667E-01)( 0.4996E+01, 0.5448E+00)( ( 0.5616E+00, 0.1990E-02)( 0.7155E+00, 0.2024E+00)( 0.1176E+01, 0.2030E+00)( 0.1413E+01, 0.1276E+00)( 0.1560E+01, 0.9148E-01)( 0.1396E+00, -0.8628E-01)( 0.5004E+01, 0.5382E+00)( ( 0.5624E+00, 0.1990E-02)( 0.7201E+00, 0.2006E+00)( 0.1175E+01, 0.1976E+00)( 0.1416E+01, 0.1255E+00)( 0.1561E+01, 0.8796E-01)( 0.1401E+00, -0.8430E-01)( 0.5012E+01, 0.5273E+00)( #Mo42 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kk # I1 : 9 # ISPIN : 1 IELAST : 100 # E1,E2 : 0.48884 0.56237 EFERMI : 0.52560 EFCTR 1.000000 # FERMI : 0.52560 # TK = 100.0 Kelvin = 1.990 mRyd # ALAT : 6.57058 # INTERV X,Y,Z : 20 20 20 # NACLS : 70 ( 0.4888E+00, 0.1990E-02)( -0.3350E-01, -0.6270E-01)( 0.2860E+00, -0.4647E+00)( 0.2008E+01, -0.4172E+01)( -0.2315E+01, -0.1964E+00)( -0.2479E+00, 0.7682E-01)( -0.3021E+00, -0.4819E+01)( ( 0.4896E+00, 0.1990E-02)( -0.3372E-01, -0.6227E-01)( 0.2846E+00, -0.4603E+00)( 0.2008E+01, -0.4089E+01)( -0.2315E+01, -0.1939E+00)( -0.2476E+00, 0.7570E-01)( -0.3040E+00, -0.4729E+01)( ( 0.4903E+00, 0.1990E-02)( -0.3406E-01, -0.6121E-01)( 0.2814E+00, -0.4530E+00)( 0.1984E+01, -0.3991E+01)( -0.2317E+01, -0.1904E+00)( -0.2470E+00, 0.7393E-01)( -0.3319E+00, -0.4622E+01)( ( 0.4911E+00, 0.1990E-02)( -0.3465E-01, -0.5960E-01)( 0.2768E+00, -0.4455E+00)( 0.1956E+01, -0.3892E+01)( -0.2319E+01, -0.1865E+00)( -0.2461E+00, 0.7169E-01)( -0.3665E+00, -0.4512E+01)( ( 0.4918E+00, 0.1990E-02)( -0.3577E-01, -0.5751E-01)( 0.2715E+00, -0.4374E+00)( 0.1924E+01, -0.3777E+01)( -0.2321E+01, -0.1819E+00)( -0.2446E+00, 0.6913E-01)( -0.4061E+00, -0.4384E+01)( ( 0.4925E+00, 0.1990E-02)( -0.3766E-01, -0.5531E-01)( 0.2644E+00, -0.4289E+00)( 0.1869E+01, -0.3643E+01)( -0.2325E+01, -0.1768E+00)( -0.2423E+00, 0.6663E-01)( -0.4713E+00, -0.4237E+01)( ( 0.4933E+00, 0.1990E-02)( -0.4025E-01, -0.5341E-01)( 0.2556E+00, -0.4220E+00)( 0.1775E+01, -0.3512E+01)( -0.2331E+01, -0.1722E+00)( -0.2393E+00, 0.6471E-01)( -0.5792E+00, -0.4095E+01)( ( 0.4940E+00, 0.1990E-02)( -0.4319E-01, -0.5217E-01)( 0.2478E+00, -0.4175E+00)( 0.1658E+01, -0.3417E+01)( -0.2337E+01, -0.1697E+00)( -0.2362E+00, 0.6371E-01)( -0.7106E+00, -0.3993E+01)( ( 0.4948E+00, 0.1990E-02)( -0.4604E-01, -0.5148E-01)( 0.2426E+00, -0.4126E+00)( 0.1553E+01, -0.3356E+01)( -0.2342E+01, -0.1685E+00)( -0.2336E+00, 0.6328E-01)( -0.8265E+00, -0.3925E+01)( ( 0.4955E+00, 0.1990E-02)( -0.4861E-01, -0.5112E-01)( 0.2378E+00, -0.4049E+00)( 0.1476E+01, -0.3302E+01)( -0.2347E+01, -0.1673E+00)( -0.2315E+00, 0.6293E-01)( -0.9131E+00, -0.3863E+01)( ( 0.4963E+00, 0.1990E-02)( -0.5090E-01, -0.5078E-01)( 0.2308E+00, -0.3952E+00)( 0.1416E+01, -0.3227E+01)( -0.2350E+01, -0.1648E+00)( -0.2297E+00, 0.6221E-01)( -0.9841E+00, -0.3775E+01)( ( 0.4970E+00, 0.1990E-02)( -0.5325E-01, -0.5035E-01)( 0.2201E+00, -0.3854E+00)( 0.1335E+01, -0.3127E+01)( -0.2356E+01, -0.1614E+00)( -0.2274E+00, 0.6117E-01)( -0.1081E+01, -0.3663E+01)( ( 0.4977E+00, 0.1990E-02)( -0.5573E-01, -0.5031E-01)( 0.2064E+00, -0.3790E+00)( 0.1221E+01, -0.3043E+01)( -0.2362E+01, -0.1594E+00)( -0.2246E+00, 0.6071E-01)( -0.1215E+01, -0.3571E+01)( ( 0.4985E+00, 0.1990E-02)( -0.5767E-01, -0.5072E-01)( 0.1938E+00, -0.3772E+00)( 0.1112E+01, -0.2994E+01)( -0.2369E+01, -0.1597E+00)( -0.2221E+00, 0.6116E-01)( -0.1343E+01, -0.3521E+01)( ( 0.4992E+00, 0.1990E-02)( -0.5879E-01, -0.5083E-01)( 0.1850E+00, -0.3767E+00)( 0.1033E+01, -0.2951E+01)( -0.2373E+01, -0.1604E+00)( -0.2205E+00, 0.6174E-01)( -0.1434E+01, -0.3477E+01)( ( 0.5000E+00, 0.1990E-02)( -0.5968E-01, -0.5001E-01)( 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-0.6740E+01)( ( 0.5475E+00, 0.1990E-02)( -0.1516E+00, -0.6419E-01)( -0.1139E+00, -0.4339E+00)( -0.4420E+01, -0.6026E+01)( -0.2551E+01, -0.3672E+00)( -0.1893E+00, 0.4305E-01)( -0.7426E+01, -0.6849E+01)( ( 0.5483E+00, 0.1990E-02)( -0.1520E+00, -0.6301E-01)( -0.9658E-01, -0.4282E+00)( -0.4225E+01, -0.6054E+01)( -0.2536E+01, -0.3681E+00)( -0.1904E+00, 0.4331E-01)( -0.7200E+01, -0.6870E+01)( ( 0.5490E+00, 0.1990E-02)( -0.1528E+00, -0.6132E-01)( -0.8625E-01, -0.4181E+00)( -0.4085E+01, -0.6016E+01)( -0.2524E+01, -0.3649E+00)( -0.1912E+00, 0.4318E-01)( -0.7039E+01, -0.6817E+01)( ( 0.5497E+00, 0.1990E-02)( -0.1543E+00, -0.5960E-01)( -0.8430E-01, -0.4089E+00)( -0.4030E+01, -0.5964E+01)( -0.2518E+01, -0.3612E+00)( -0.1913E+00, 0.4301E-01)( -0.6978E+01, -0.6751E+01)( ( 0.5505E+00, 0.1990E-02)( -0.1564E+00, -0.5834E-01)( -0.8774E-01, -0.4057E+00)( -0.4044E+01, -0.5957E+01)( -0.2515E+01, -0.3603E+00)( -0.1911E+00, 0.4327E-01)( -0.6994E+01, -0.6739E+01)( ( 0.5512E+00, 0.1990E-02)( -0.1586E+00, -0.5778E-01)( -0.9103E-01, -0.4102E+00)( -0.4076E+01, -0.6027E+01)( -0.2513E+01, -0.3641E+00)( -0.1908E+00, 0.4415E-01)( -0.7030E+01, -0.6814E+01)( ( 0.5520E+00, 0.1990E-02)( -0.1604E+00, -0.5769E-01)( -0.8984E-01, -0.4202E+00)( -0.4075E+01, -0.6163E+01)( -0.2509E+01, -0.3717E+00)( -0.1910E+00, 0.4557E-01)( -0.7025E+01, -0.6967E+01)( ( 0.5527E+00, 0.1990E-02)( -0.1618E+00, -0.5760E-01)( -0.8199E-01, -0.4328E+00)( -0.4009E+01, -0.6341E+01)( -0.2500E+01, -0.3811E+00)( -0.1920E+00, 0.4742E-01)( -0.6944E+01, -0.7165E+01)( ( 0.5535E+00, 0.1990E-02)( -0.1629E+00, -0.5727E-01)( -0.6627E-01, -0.4448E+00)( -0.3850E+01, -0.6524E+01)( -0.2485E+01, -0.3897E+00)( -0.1941E+00, 0.4913E-01)( -0.6758E+01, -0.7367E+01)( ( 0.5542E+00, 0.1990E-02)( -0.1640E+00, -0.5662E-01)( -0.4283E-01, -0.4526E+00)( -0.3600E+01, -0.6654E+01)( -0.2465E+01, -0.3939E+00)( -0.1971E+00, 0.4999E-01)( -0.6469E+01, -0.7507E+01)( ( 0.5549E+00, 0.1990E-02)( -0.1652E+00, -0.5578E-01)( -0.1263E-01, -0.4524E+00)( -0.3285E+01, -0.6693E+01)( -0.2442E+01, -0.3920E+00)( -0.2007E+00, 0.4975E-01)( -0.6106E+01, -0.7543E+01)( ( 0.5557E+00, 0.1990E-02)( -0.1666E+00, -0.5473E-01)( 0.2112E-01, -0.4386E+00)( -0.2938E+01, -0.6588E+01)( -0.2418E+01, -0.3813E+00)( -0.2043E+00, 0.4822E-01)( -0.5705E+01, -0.7414E+01)( ( 0.5564E+00, 0.1990E-02)( -0.1684E+00, -0.5328E-01)( 0.4792E-01, -0.4087E+00)( -0.2675E+01, -0.6309E+01)( -0.2400E+01, -0.3603E+00)( -0.2073E+00, 0.4521E-01)( -0.5402E+01, -0.7086E+01)( ( 0.5572E+00, 0.1990E-02)( -0.1713E+00, -0.5210E-01)( 0.5834E-01, -0.3715E+00)( -0.2605E+01, -0.5964E+01)( -0.2393E+01, -0.3355E+00)( -0.2090E+00, 0.4132E-01)( -0.5320E+01, -0.6682E+01)( ( 0.5579E+00, 0.1990E-02)( -0.1745E+00, -0.5212E-01)( 0.5436E-01, -0.3383E+00)( -0.2692E+01, -0.5696E+01)( -0.2395E+01, -0.3148E+00)( -0.2091E+00, 0.3743E-01)( -0.5417E+01, -0.6364E+01)( ( 0.5587E+00, 0.1990E-02)( -0.1772E+00, -0.5321E-01)( 0.4271E-01, -0.3135E+00)( -0.2832E+01, -0.5545E+01)( -0.2402E+01, -0.3005E+00)( -0.2081E+00, 0.3422E-01)( -0.5576E+01, -0.6178E+01)( ( 0.5594E+00, 0.1990E-02)( -0.1788E+00, -0.5455E-01)( 0.2876E-01, -0.2976E+00)( -0.2957E+01, -0.5484E+01)( -0.2410E+01, -0.2920E+00)( -0.2064E+00, 0.3225E-01)( -0.5723E+01, -0.6096E+01)( ( 0.5601E+00, 0.1990E-02)( -0.1796E+00, -0.5569E-01)( 0.1729E-01, -0.2889E+00)( -0.3034E+01, -0.5475E+01)( -0.2415E+01, -0.2879E+00)( -0.2051E+00, 0.3151E-01)( -0.5816E+01, -0.6076E+01)( ( 0.5609E+00, 0.1990E-02)( -0.1798E+00, -0.5633E-01)( 0.1137E-01, -0.2834E+00)( -0.3047E+01, -0.5467E+01)( -0.2416E+01, -0.2854E+00)( -0.2048E+00, 0.3137E-01)( -0.5836E+01, -0.6061E+01)( ( 0.5616E+00, 0.1990E-02)( -0.1795E+00, -0.5605E-01)( 0.1054E-01, -0.2755E+00)( -0.3028E+01, -0.5406E+01)( -0.2413E+01, -0.2808E+00)( -0.2058E+00, 0.3075E-01)( -0.5816E+01, -0.5988E+01)( ( 0.5624E+00, 0.1990E-02)( -0.1796E+00, -0.5482E-01)( 0.9740E-02, -0.2626E+00)( -0.3043E+01, -0.5295E+01)( -0.2411E+01, -0.2724E+00)( -0.2071E+00, 0.2878E-01)( -0.5832E+01, -0.5856E+01)( #Mo42 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kk # I1 : 9 # ISPIN : 2 IELAST : 100 # E1,E2 : 0.48884 0.56237 EFERMI : 0.52560 EFCTR 1.000000 # FERMI : 0.52560 # TK = 100.0 Kelvin = 1.990 mRyd # ALAT : 6.57058 # INTERV X,Y,Z : 20 20 20 # NACLS : 70 ( 0.4888E+00, 0.1990E-02)( 0.3350E-01, 0.6270E-01)( -0.2860E+00, 0.4647E+00)( -0.2008E+01, 0.4172E+01)( 0.2315E+01, 0.1964E+00)( 0.2479E+00, -0.7682E-01)( 0.3021E+00, 0.4819E+01)( ( 0.4896E+00, 0.1990E-02)( 0.3372E-01, 0.6227E-01)( -0.2846E+00, 0.4603E+00)( -0.2008E+01, 0.4089E+01)( 0.2315E+01, 0.1939E+00)( 0.2476E+00, -0.7570E-01)( 0.3040E+00, 0.4729E+01)( ( 0.4903E+00, 0.1990E-02)( 0.3406E-01, 0.6121E-01)( -0.2814E+00, 0.4530E+00)( -0.1984E+01, 0.3991E+01)( 0.2317E+01, 0.1904E+00)( 0.2470E+00, -0.7393E-01)( 0.3319E+00, 0.4622E+01)( ( 0.4911E+00, 0.1990E-02)( 0.3465E-01, 0.5960E-01)( -0.2768E+00, 0.4455E+00)( -0.1956E+01, 0.3892E+01)( 0.2319E+01, 0.1865E+00)( 0.2461E+00, -0.7169E-01)( 0.3665E+00, 0.4512E+01)( ( 0.4918E+00, 0.1990E-02)( 0.3577E-01, 0.5751E-01)( -0.2715E+00, 0.4374E+00)( -0.1924E+01, 0.3777E+01)( 0.2321E+01, 0.1819E+00)( 0.2446E+00, -0.6913E-01)( 0.4061E+00, 0.4384E+01)( ( 0.4925E+00, 0.1990E-02)( 0.3766E-01, 0.5531E-01)( -0.2644E+00, 0.4289E+00)( -0.1869E+01, 0.3643E+01)( 0.2325E+01, 0.1768E+00)( 0.2423E+00, -0.6663E-01)( 0.4713E+00, 0.4237E+01)( ( 0.4933E+00, 0.1990E-02)( 0.4025E-01, 0.5341E-01)( -0.2556E+00, 0.4220E+00)( -0.1775E+01, 0.3512E+01)( 0.2331E+01, 0.1722E+00)( 0.2393E+00, -0.6471E-01)( 0.5792E+00, 0.4095E+01)( ( 0.4940E+00, 0.1990E-02)( 0.4319E-01, 0.5217E-01)( -0.2478E+00, 0.4175E+00)( -0.1658E+01, 0.3417E+01)( 0.2337E+01, 0.1697E+00)( 0.2362E+00, -0.6371E-01)( 0.7106E+00, 0.3993E+01)( ( 0.4948E+00, 0.1990E-02)( 0.4604E-01, 0.5148E-01)( -0.2426E+00, 0.4126E+00)( -0.1553E+01, 0.3356E+01)( 0.2342E+01, 0.1685E+00)( 0.2336E+00, -0.6328E-01)( 0.8265E+00, 0.3925E+01)( ( 0.4955E+00, 0.1990E-02)( 0.4861E-01, 0.5112E-01)( -0.2378E+00, 0.4049E+00)( -0.1476E+01, 0.3302E+01)( 0.2347E+01, 0.1673E+00)( 0.2315E+00, -0.6293E-01)( 0.9131E+00, 0.3863E+01)( ( 0.4963E+00, 0.1990E-02)( 0.5090E-01, 0.5078E-01)( -0.2308E+00, 0.3952E+00)( -0.1416E+01, 0.3227E+01)( 0.2350E+01, 0.1648E+00)( 0.2297E+00, -0.6221E-01)( 0.9841E+00, 0.3775E+01)( ( 0.4970E+00, 0.1990E-02)( 0.5325E-01, 0.5035E-01)( -0.2201E+00, 0.3854E+00)( -0.1335E+01, 0.3127E+01)( 0.2356E+01, 0.1614E+00)( 0.2274E+00, -0.6117E-01)( 0.1081E+01, 0.3663E+01)( ( 0.4977E+00, 0.1990E-02)( 0.5573E-01, 0.5031E-01)( -0.2064E+00, 0.3790E+00)( -0.1221E+01, 0.3043E+01)( 0.2362E+01, 0.1594E+00)( 0.2246E+00, -0.6071E-01)( 0.1215E+01, 0.3571E+01)( ( 0.4985E+00, 0.1990E-02)( 0.5767E-01, 0.5072E-01)( -0.1938E+00, 0.3772E+00)( -0.1112E+01, 0.2994E+01)( 0.2369E+01, 0.1597E+00)( 0.2221E+00, -0.6116E-01)( 0.1343E+01, 0.3521E+01)( ( 0.4992E+00, 0.1990E-02)( 0.5879E-01, 0.5083E-01)( -0.1850E+00, 0.3767E+00)( -0.1033E+01, 0.2951E+01)( 0.2373E+01, 0.1604E+00)( 0.2205E+00, -0.6174E-01)( 0.1434E+01, 0.3477E+01)( ( 0.5000E+00, 0.1990E-02)( 0.5968E-01, 0.5001E-01)( -0.1786E+00, 0.3741E+00)( -0.9673E+00, 0.2881E+01)( 0.2376E+01, 0.1594E+00)( 0.2195E+00, -0.6161E-01)( 0.1509E+01, 0.3403E+01)( ( 0.5007E+00, 0.1990E-02)( 0.6120E-01, 0.4844E-01)( -0.1711E+00, 0.3688E+00)( -0.8790E+00, 0.2786E+01)( 0.2380E+01, 0.1568E+00)( 0.2180E+00, -0.6079E-01)( 0.1609E+01, 0.3299E+01)( ( 0.5015E+00, 0.1990E-02)( 0.6362E-01, 0.4681E-01)( -0.1605E+00, 0.3632E+00)( -0.7547E+00, 0.2696E+01)( 0.2387E+01, 0.1542E+00)( 0.2156E+00, -0.6004E-01)( 0.1751E+01, 0.3200E+01)( ( 0.5022E+00, 0.1990E-02)( 0.6673E-01, 0.4570E-01)( -0.1477E+00, 0.3608E+00)( -0.6079E+00, 0.2637E+01)( 0.2394E+01, 0.1535E+00)( 0.2128E+00, -0.6010E-01)( 0.1918E+01, 0.3137E+01)( ( 0.5029E+00, 0.1990E-02)( 0.7002E-01, 0.4541E-01)( -0.1365E+00, 0.3619E+00)( -0.4685E+00, 0.2616E+01)( 0.2402E+01, 0.1551E+00)( 0.2104E+00, -0.6106E-01)( 0.2077E+01, 0.3117E+01)( ( 0.5037E+00, 0.1990E-02)( 0.7296E-01, 0.4573E-01)( -0.1285E+00, 0.3634E+00)( -0.3580E+00, 0.2610E+01)( 0.2407E+01, 0.1575E+00)( 0.2088E+00, 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0.4938E+01, 0.5522E+01)( 0.2596E+01, 0.3345E+00)( 0.1858E+00, -0.3855E-01)( 0.8042E+01, 0.6288E+01)( ( 0.5460E+00, 0.1990E-02)( 0.1503E+00, 0.6555E-01)( 0.1562E+00, 0.4219E+00)( 0.4809E+01, 0.5751E+01)( 0.2584E+01, 0.3502E+00)( 0.1866E+00, -0.4068E-01)( 0.7885E+01, 0.6548E+01)( ( 0.5468E+00, 0.1990E-02)( 0.1511E+00, 0.6491E-01)( 0.1352E+00, 0.4323E+00)( 0.4624E+01, 0.5924E+01)( 0.2568E+01, 0.3614E+00)( 0.1879E+00, -0.4221E-01)( 0.7666E+01, 0.6740E+01)( ( 0.5475E+00, 0.1990E-02)( 0.1516E+00, 0.6419E-01)( 0.1139E+00, 0.4339E+00)( 0.4420E+01, 0.6026E+01)( 0.2551E+01, 0.3672E+00)( 0.1893E+00, -0.4305E-01)( 0.7426E+01, 0.6849E+01)( ( 0.5483E+00, 0.1990E-02)( 0.1520E+00, 0.6301E-01)( 0.9658E-01, 0.4282E+00)( 0.4225E+01, 0.6054E+01)( 0.2536E+01, 0.3681E+00)( 0.1904E+00, -0.4331E-01)( 0.7200E+01, 0.6870E+01)( ( 0.5490E+00, 0.1990E-02)( 0.1528E+00, 0.6132E-01)( 0.8625E-01, 0.4181E+00)( 0.4085E+01, 0.6016E+01)( 0.2524E+01, 0.3649E+00)( 0.1912E+00, -0.4318E-01)( 0.7039E+01, 0.6817E+01)( ( 0.5497E+00, 0.1990E-02)( 0.1543E+00, 0.5960E-01)( 0.8430E-01, 0.4089E+00)( 0.4030E+01, 0.5964E+01)( 0.2518E+01, 0.3612E+00)( 0.1913E+00, -0.4301E-01)( 0.6978E+01, 0.6751E+01)( ( 0.5505E+00, 0.1990E-02)( 0.1564E+00, 0.5834E-01)( 0.8774E-01, 0.4057E+00)( 0.4044E+01, 0.5957E+01)( 0.2515E+01, 0.3603E+00)( 0.1911E+00, -0.4327E-01)( 0.6994E+01, 0.6739E+01)( ( 0.5512E+00, 0.1990E-02)( 0.1586E+00, 0.5778E-01)( 0.9103E-01, 0.4102E+00)( 0.4076E+01, 0.6027E+01)( 0.2513E+01, 0.3641E+00)( 0.1908E+00, -0.4415E-01)( 0.7030E+01, 0.6814E+01)( ( 0.5520E+00, 0.1990E-02)( 0.1604E+00, 0.5769E-01)( 0.8984E-01, 0.4202E+00)( 0.4075E+01, 0.6163E+01)( 0.2509E+01, 0.3717E+00)( 0.1910E+00, -0.4557E-01)( 0.7025E+01, 0.6967E+01)( ( 0.5527E+00, 0.1990E-02)( 0.1618E+00, 0.5760E-01)( 0.8199E-01, 0.4328E+00)( 0.4009E+01, 0.6341E+01)( 0.2500E+01, 0.3811E+00)( 0.1920E+00, -0.4742E-01)( 0.6944E+01, 0.7165E+01)( ( 0.5535E+00, 0.1990E-02)( 0.1629E+00, 0.5727E-01)( 0.6627E-01, 0.4448E+00)( 0.3850E+01, 0.6524E+01)( 0.2485E+01, 0.3897E+00)( 0.1941E+00, -0.4913E-01)( 0.6758E+01, 0.7367E+01)( ( 0.5542E+00, 0.1990E-02)( 0.1640E+00, 0.5662E-01)( 0.4283E-01, 0.4526E+00)( 0.3600E+01, 0.6654E+01)( 0.2465E+01, 0.3939E+00)( 0.1971E+00, -0.4999E-01)( 0.6469E+01, 0.7507E+01)( ( 0.5549E+00, 0.1990E-02)( 0.1652E+00, 0.5578E-01)( 0.1263E-01, 0.4524E+00)( 0.3285E+01, 0.6693E+01)( 0.2442E+01, 0.3920E+00)( 0.2007E+00, -0.4975E-01)( 0.6106E+01, 0.7543E+01)( ( 0.5557E+00, 0.1990E-02)( 0.1666E+00, 0.5473E-01)( -0.2112E-01, 0.4386E+00)( 0.2938E+01, 0.6588E+01)( 0.2418E+01, 0.3813E+00)( 0.2043E+00, -0.4822E-01)( 0.5705E+01, 0.7414E+01)( ( 0.5564E+00, 0.1990E-02)( 0.1684E+00, 0.5328E-01)( -0.4792E-01, 0.4087E+00)( 0.2675E+01, 0.6309E+01)( 0.2400E+01, 0.3603E+00)( 0.2073E+00, -0.4521E-01)( 0.5402E+01, 0.7086E+01)( ( 0.5572E+00, 0.1990E-02)( 0.1713E+00, 0.5210E-01)( -0.5834E-01, 0.3715E+00)( 0.2605E+01, 0.5964E+01)( 0.2393E+01, 0.3355E+00)( 0.2090E+00, -0.4132E-01)( 0.5320E+01, 0.6682E+01)( ( 0.5579E+00, 0.1990E-02)( 0.1745E+00, 0.5212E-01)( -0.5436E-01, 0.3383E+00)( 0.2692E+01, 0.5696E+01)( 0.2395E+01, 0.3148E+00)( 0.2091E+00, -0.3743E-01)( 0.5417E+01, 0.6364E+01)( ( 0.5587E+00, 0.1990E-02)( 0.1772E+00, 0.5321E-01)( -0.4271E-01, 0.3135E+00)( 0.2832E+01, 0.5545E+01)( 0.2402E+01, 0.3005E+00)( 0.2081E+00, -0.3422E-01)( 0.5576E+01, 0.6178E+01)( ( 0.5594E+00, 0.1990E-02)( 0.1788E+00, 0.5455E-01)( -0.2876E-01, 0.2976E+00)( 0.2957E+01, 0.5484E+01)( 0.2410E+01, 0.2920E+00)( 0.2064E+00, -0.3225E-01)( 0.5723E+01, 0.6096E+01)( ( 0.5601E+00, 0.1990E-02)( 0.1796E+00, 0.5569E-01)( -0.1729E-01, 0.2889E+00)( 0.3034E+01, 0.5475E+01)( 0.2415E+01, 0.2879E+00)( 0.2051E+00, -0.3151E-01)( 0.5816E+01, 0.6076E+01)( ( 0.5609E+00, 0.1990E-02)( 0.1798E+00, 0.5633E-01)( -0.1137E-01, 0.2834E+00)( 0.3047E+01, 0.5467E+01)( 0.2416E+01, 0.2854E+00)( 0.2048E+00, -0.3137E-01)( 0.5836E+01, 0.6061E+01)( ( 0.5616E+00, 0.1990E-02)( 0.1795E+00, 0.5605E-01)( -0.1054E-01, 0.2755E+00)( 0.3028E+01, 0.5406E+01)( 0.2413E+01, 0.2808E+00)( 0.2058E+00, -0.3075E-01)( 0.5816E+01, 0.5988E+01)( ( 0.5624E+00, 0.1990E-02)( 0.1796E+00, 0.5482E-01)( -0.9740E-02, 0.2626E+00)( 0.3043E+01, 0.5295E+01)( 0.2411E+01, 0.2724E+00)( 0.2071E+00, -0.2878E-01)( 0.5832E+01, 0.5856E+01)( #Mo42 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kk # I1 : 10 # ISPIN : 1 IELAST : 100 # E1,E2 : 0.48884 0.56237 EFERMI : 0.52560 EFCTR 1.000000 # FERMI : 0.52560 # TK = 100.0 Kelvin = 1.990 mRyd # ALAT : 6.57058 # INTERV X,Y,Z : 20 20 20 # NACLS : 70 ( 0.4888E+00, 0.1990E-02)( -0.4728E-01, -0.6842E-01)( 0.2334E+00, -0.4394E+00)( 0.1947E+01, -0.4301E+01)( -0.2334E+01, -0.2154E+00)( -0.2355E+00, 0.8981E-01)( -0.4366E+00, -0.4935E+01)( ( 0.4896E+00, 0.1990E-02)( -0.4703E-01, -0.6848E-01)( 0.2345E+00, -0.4381E+00)( 0.1944E+01, -0.4214E+01)( -0.2333E+01, -0.2140E+00)( -0.2358E+00, 0.8863E-01)( -0.4366E+00, -0.4846E+01)( ( 0.4903E+00, 0.1990E-02)( -0.4687E-01, -0.6785E-01)( 0.2319E+00, -0.4341E+00)( 0.1922E+01, -0.4118E+01)( -0.2332E+01, -0.2112E+00)( -0.2355E+00, 0.8705E-01)( -0.4610E+00, -0.4744E+01)( ( 0.4911E+00, 0.1990E-02)( -0.4687E-01, -0.6662E-01)( 0.2279E+00, -0.4317E+00)( 0.1898E+01, -0.4018E+01)( -0.2333E+01, -0.2081E+00)( -0.2348E+00, 0.8566E-01)( -0.4888E+00, -0.4638E+01)( ( 0.4918E+00, 0.1990E-02)( -0.4736E-01, -0.6473E-01)( 0.2256E+00, -0.4300E+00)( 0.1869E+01, -0.3897E+01)( -0.2334E+01, -0.2044E+00)( -0.2342E+00, 0.8417E-01)( -0.5210E+00, -0.4512E+01)( ( 0.4925E+00, 0.1990E-02)( -0.4870E-01, -0.6254E-01)( 0.2247E+00, -0.4266E+00)( 0.1811E+01, -0.3758E+01)( -0.2335E+01, -0.1997E+00)( -0.2334E+00, 0.8235E-01)( -0.5822E+00, -0.4364E+01)( ( 0.4933E+00, 0.1990E-02)( -0.5094E-01, -0.6061E-01)( 0.2231E+00, -0.4213E+00)( 0.1710E+01, -0.3628E+01)( -0.2339E+01, -0.1951E+00)( -0.2320E+00, 0.8055E-01)( -0.6895E+00, -0.4224E+01)( ( 0.4940E+00, 0.1990E-02)( -0.5367E-01, -0.5938E-01)( 0.2212E+00, -0.4159E+00)( 0.1587E+01, -0.3539E+01)( -0.2344E+01, -0.1922E+00)( -0.2303E+00, 0.7935E-01)( -0.8195E+00, -0.4127E+01)( ( 0.4948E+00, 0.1990E-02)( -0.5640E-01, -0.5888E-01)( 0.2202E+00, -0.4087E+00)( 0.1482E+01, -0.3488E+01)( -0.2348E+01, -0.1906E+00)( -0.2289E+00, 0.7855E-01)( -0.9313E+00, -0.4067E+01)( ( 0.4955E+00, 0.1990E-02)( -0.5875E-01, -0.5890E-01)( 0.2176E+00, -0.3986E+00)( 0.1408E+01, -0.3443E+01)( -0.2351E+01, -0.1890E+00)( -0.2279E+00, 0.7763E-01)( -0.1012E+01, -0.4012E+01)( ( 0.4963E+00, 0.1990E-02)( -0.6056E-01, -0.5896E-01)( 0.2119E+00, -0.3869E+00)( 0.1352E+01, -0.3375E+01)( -0.2353E+01, -0.1861E+00)( -0.2269E+00, 0.7626E-01)( -0.1076E+01, -0.3931E+01)( ( 0.4970E+00, 0.1990E-02)( -0.6224E-01, -0.5876E-01)( 0.2019E+00, -0.3757E+00)( 0.1277E+01, -0.3285E+01)( -0.2357E+01, -0.1820E+00)( -0.2253E+00, 0.7460E-01)( -0.1166E+01, -0.3827E+01)( ( 0.4977E+00, 0.1990E-02)( -0.6397E-01, -0.5867E-01)( 0.1884E+00, -0.3682E+00)( 0.1175E+01, -0.3213E+01)( -0.2363E+01, -0.1791E+00)( -0.2230E+00, 0.7356E-01)( -0.1286E+01, -0.3745E+01)( ( 0.4985E+00, 0.1990E-02)( -0.6537E-01, -0.5874E-01)( 0.1754E+00, -0.3661E+00)( 0.1085E+01, -0.3170E+01)( -0.2368E+01, -0.1783E+00)( -0.2209E+00, 0.7345E-01)( -0.1394E+01, -0.3699E+01)( ( 0.4992E+00, 0.1990E-02)( -0.6624E-01, -0.5849E-01)( 0.1665E+00, -0.3663E+00)( 0.1026E+01, -0.3123E+01)( -0.2372E+01, -0.1780E+00)( -0.2197E+00, 0.7360E-01)( -0.1465E+01, -0.3652E+01)( ( 0.5000E+00, 0.1990E-02)( -0.6702E-01, -0.5745E-01)( 0.1610E+00, -0.3649E+00)( 0.9761E+00, -0.3041E+01)( -0.2375E+01, -0.1764E+00)( -0.2190E+00, 0.7321E-01)( -0.1524E+01, -0.3567E+01)( ( 0.5007E+00, 0.1990E-02)( -0.6841E-01, -0.5570E-01)( 0.1558E+00, -0.3604E+00)( 0.8955E+00, -0.2930E+01)( -0.2379E+01, -0.1732E+00)( -0.2182E+00, 0.7211E-01)( -0.1614E+01, -0.3447E+01)( ( 0.5015E+00, 0.1990E-02)( -0.7081E-01, -0.5386E-01)( 0.1480E+00, -0.3540E+00)( 0.7690E+00, -0.2827E+01)( -0.2385E+01, -0.1702E+00)( -0.2165E+00, 0.7079E-01)( -0.1755E+01, -0.3334E+01)( ( 0.5022E+00, 0.1990E-02)( -0.7405E-01, -0.5264E-01)( 0.1369E+00, -0.3491E+00)( 0.6161E+00, -0.2762E+01)( -0.2392E+01, -0.1691E+00)( -0.2142E+00, 0.7004E-01)( -0.1927E+01, -0.3263E+01)( ( 0.5029E+00, 0.1990E-02)( -0.7749E-01, -0.5243E-01)( 0.1256E+00, -0.3476E+00)( 0.4720E+00, -0.2740E+01)( -0.2399E+01, -0.1704E+00)( -0.2119E+00, 0.7023E-01)( -0.2091E+01, -0.3241E+01)( ( 0.5037E+00, 0.1990E-02)( -0.8046E-01, -0.5297E-01)( 0.1164E+00, -0.3477E+00)( 0.3593E+00, -0.2739E+01)( -0.2404E+01, -0.1725E+00)( -0.2104E+00, 0.7076E-01)( -0.2219E+01, -0.3242E+01)( ( 0.5044E+00, 0.1990E-02)( -0.8277E-01, -0.5369E-01)( 0.1085E+00, -0.3470E+00)( 0.2750E+00, -0.2730E+01)( -0.2407E+01, -0.1734E+00)( -0.2092E+00, 0.7099E-01)( -0.2316E+01, -0.3233E+01)( ( 0.5052E+00, 0.1990E-02)( -0.8470E-01, -0.5419E-01)( 0.9984E-01, -0.3456E+00)( 0.1969E+00, -0.2699E+01)( -0.2411E+01, -0.1734E+00)( -0.2078E+00, 0.7100E-01)( -0.2407E+01, -0.3202E+01)( ( 0.5059E+00, 0.1990E-02)( -0.8651E-01, -0.5451E-01)( 0.9013E-01, -0.3452E+00)( 0.1087E+00, -0.2659E+01)( -0.2416E+01, -0.1733E+00)( -0.2062E+00, 0.7125E-01)( -0.2509E+01, -0.3161E+01)( ( 0.5067E+00, 0.1990E-02)( -0.8828E-01, -0.5454E-01)( 0.8090E-01, -0.3464E+00)( 0.1269E-01, -0.2616E+01)( -0.2420E+01, -0.1734E+00)( -0.2048E+00, 0.7168E-01)( -0.2620E+01, -0.3119E+01)( ( 0.5074E+00, 0.1990E-02)( -0.9045E-01, -0.5433E-01)( 0.7186E-01, -0.3478E+00)( -0.9897E-01, -0.2569E+01)( -0.2426E+01, -0.1735E+00)( -0.2033E+00, 0.7200E-01)( -0.2747E+01, -0.3073E+01)( ( 0.5081E+00, 0.1990E-02)( -0.9323E-01, -0.5446E-01)( 0.6208E-01, -0.3508E+00)( -0.2366E+00, -0.2538E+01)( -0.2433E+01, -0.1747E+00)( -0.2013E+00, 0.7276E-01)( -0.2902E+01, -0.3046E+01)( ( 0.5089E+00, 0.1990E-02)( -0.9615E-01, -0.5549E-01)( 0.5371E-01, -0.3569E+00)( -0.3795E+00, -0.2548E+01)( -0.2440E+01, -0.1787E+00)( -0.1993E+00, 0.7456E-01)( -0.3062E+01, -0.3064E+01)( ( 0.5096E+00, 0.1990E-02)( -0.9850E-01, -0.5739E-01)( 0.4881E-01, -0.3645E+00)( -0.4948E+00, -0.2589E+01)( -0.2445E+01, -0.1850E+00)( -0.1983E+00, 0.7718E-01)( -0.3188E+01, -0.3119E+01)( ( 0.5104E+00, 0.1990E-02)( -0.9971E-01, -0.5969E-01)( 0.4755E-01, -0.3713E+00)( -0.5704E+00, -0.2638E+01)( 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0.1990E-02)( -0.1654E+00, -0.6708E-01)( 0.3337E-01, -0.3358E+00)( -0.2445E+01, -0.5678E+01)( -0.2401E+01, -0.3062E+00)( -0.2032E+00, 0.3779E-01)( -0.5182E+01, -0.6349E+01)( ( 0.5587E+00, 0.1990E-02)( -0.1679E+00, -0.6676E-01)( 0.2364E-01, -0.3110E+00)( -0.2559E+01, -0.5522E+01)( -0.2408E+01, -0.2928E+00)( -0.2017E+00, 0.3496E-01)( -0.5313E+01, -0.6158E+01)( ( 0.5594E+00, 0.1990E-02)( -0.1699E+00, -0.6724E-01)( 0.1111E-01, -0.2943E+00)( -0.2659E+01, -0.5442E+01)( -0.2415E+01, -0.2849E+00)( -0.1997E+00, 0.3347E-01)( -0.5433E+01, -0.6055E+01)( ( 0.5601E+00, 0.1990E-02)( -0.1710E+00, -0.6809E-01)( 0.3611E-03, -0.2846E+00)( -0.2716E+01, -0.5404E+01)( -0.2421E+01, -0.2812E+00)( -0.1981E+00, 0.3327E-01)( -0.5505E+01, -0.6005E+01)( ( 0.5609E+00, 0.1990E-02)( -0.1711E+00, -0.6889E-01)( -0.5732E-02, -0.2779E+00)( -0.2718E+01, -0.5360E+01)( -0.2422E+01, -0.2792E+00)( -0.1977E+00, 0.3382E-01)( -0.5514E+01, -0.5952E+01)( ( 0.5616E+00, 0.1990E-02)( -0.1703E+00, -0.6881E-01)( -0.7456E-02, -0.2697E+00)( -0.2700E+01, -0.5261E+01)( -0.2420E+01, -0.2752E+00)( -0.1986E+00, 0.3410E-01)( -0.5497E+01, -0.5841E+01)( ( 0.5624E+00, 0.1990E-02)( -0.1694E+00, -0.6735E-01)( -0.8912E-02, -0.2575E+00)( -0.2727E+01, -0.5117E+01)( -0.2418E+01, -0.2678E+00)( -0.2003E+00, 0.3320E-01)( -0.5524E+01, -0.5677E+01)( #Mo42 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kk # I1 : 10 # ISPIN : 2 IELAST : 100 # E1,E2 : 0.48884 0.56237 EFERMI : 0.52560 EFCTR 1.000000 # FERMI : 0.52560 # TK = 100.0 Kelvin = 1.990 mRyd # ALAT : 6.57058 # INTERV X,Y,Z : 20 20 20 # NACLS : 70 ( 0.4888E+00, 0.1990E-02)( 0.4728E-01, 0.6842E-01)( -0.2334E+00, 0.4394E+00)( -0.1947E+01, 0.4301E+01)( 0.2334E+01, 0.2154E+00)( 0.2355E+00, -0.8981E-01)( 0.4366E+00, 0.4935E+01)( ( 0.4896E+00, 0.1990E-02)( 0.4703E-01, 0.6848E-01)( -0.2345E+00, 0.4381E+00)( -0.1944E+01, 0.4214E+01)( 0.2333E+01, 0.2140E+00)( 0.2358E+00, -0.8863E-01)( 0.4366E+00, 0.4846E+01)( ( 0.4903E+00, 0.1990E-02)( 0.4687E-01, 0.6785E-01)( -0.2319E+00, 0.4341E+00)( -0.1922E+01, 0.4118E+01)( 0.2332E+01, 0.2112E+00)( 0.2355E+00, -0.8705E-01)( 0.4610E+00, 0.4744E+01)( ( 0.4911E+00, 0.1990E-02)( 0.4687E-01, 0.6662E-01)( -0.2279E+00, 0.4317E+00)( -0.1898E+01, 0.4018E+01)( 0.2333E+01, 0.2081E+00)( 0.2348E+00, -0.8566E-01)( 0.4888E+00, 0.4638E+01)( ( 0.4918E+00, 0.1990E-02)( 0.4736E-01, 0.6473E-01)( -0.2256E+00, 0.4300E+00)( -0.1869E+01, 0.3897E+01)( 0.2334E+01, 0.2044E+00)( 0.2342E+00, -0.8417E-01)( 0.5210E+00, 0.4512E+01)( ( 0.4925E+00, 0.1990E-02)( 0.4870E-01, 0.6254E-01)( -0.2247E+00, 0.4266E+00)( -0.1811E+01, 0.3758E+01)( 0.2335E+01, 0.1997E+00)( 0.2334E+00, -0.8235E-01)( 0.5822E+00, 0.4364E+01)( ( 0.4933E+00, 0.1990E-02)( 0.5094E-01, 0.6061E-01)( -0.2231E+00, 0.4213E+00)( -0.1710E+01, 0.3628E+01)( 0.2339E+01, 0.1951E+00)( 0.2320E+00, -0.8055E-01)( 0.6895E+00, 0.4224E+01)( ( 0.4940E+00, 0.1990E-02)( 0.5367E-01, 0.5938E-01)( -0.2212E+00, 0.4159E+00)( -0.1587E+01, 0.3539E+01)( 0.2344E+01, 0.1922E+00)( 0.2303E+00, -0.7935E-01)( 0.8195E+00, 0.4127E+01)( ( 0.4948E+00, 0.1990E-02)( 0.5640E-01, 0.5888E-01)( -0.2202E+00, 0.4087E+00)( -0.1482E+01, 0.3488E+01)( 0.2348E+01, 0.1906E+00)( 0.2289E+00, -0.7855E-01)( 0.9313E+00, 0.4067E+01)( ( 0.4955E+00, 0.1990E-02)( 0.5875E-01, 0.5890E-01)( -0.2176E+00, 0.3986E+00)( -0.1408E+01, 0.3443E+01)( 0.2351E+01, 0.1890E+00)( 0.2279E+00, -0.7763E-01)( 0.1012E+01, 0.4012E+01)( ( 0.4963E+00, 0.1990E-02)( 0.6056E-01, 0.5896E-01)( -0.2119E+00, 0.3869E+00)( -0.1352E+01, 0.3375E+01)( 0.2353E+01, 0.1861E+00)( 0.2269E+00, -0.7626E-01)( 0.1076E+01, 0.3931E+01)( ( 0.4970E+00, 0.1990E-02)( 0.6224E-01, 0.5876E-01)( -0.2019E+00, 0.3757E+00)( -0.1277E+01, 0.3285E+01)( 0.2357E+01, 0.1820E+00)( 0.2253E+00, -0.7460E-01)( 0.1166E+01, 0.3827E+01)( ( 0.4977E+00, 0.1990E-02)( 0.6397E-01, 0.5867E-01)( -0.1884E+00, 0.3682E+00)( -0.1175E+01, 0.3213E+01)( 0.2363E+01, 0.1791E+00)( 0.2230E+00, -0.7356E-01)( 0.1286E+01, 0.3745E+01)( ( 0.4985E+00, 0.1990E-02)( 0.6537E-01, 0.5874E-01)( -0.1754E+00, 0.3661E+00)( -0.1085E+01, 0.3170E+01)( 0.2368E+01, 0.1783E+00)( 0.2209E+00, -0.7345E-01)( 0.1394E+01, 0.3699E+01)( ( 0.4992E+00, 0.1990E-02)( 0.6624E-01, 0.5849E-01)( -0.1665E+00, 0.3663E+00)( -0.1026E+01, 0.3123E+01)( 0.2372E+01, 0.1780E+00)( 0.2197E+00, -0.7360E-01)( 0.1465E+01, 0.3652E+01)( ( 0.5000E+00, 0.1990E-02)( 0.6702E-01, 0.5745E-01)( -0.1610E+00, 0.3649E+00)( -0.9761E+00, 0.3041E+01)( 0.2375E+01, 0.1764E+00)( 0.2190E+00, -0.7321E-01)( 0.1524E+01, 0.3567E+01)( ( 0.5007E+00, 0.1990E-02)( 0.6841E-01, 0.5570E-01)( -0.1558E+00, 0.3604E+00)( -0.8955E+00, 0.2930E+01)( 0.2379E+01, 0.1732E+00)( 0.2182E+00, -0.7211E-01)( 0.1614E+01, 0.3447E+01)( ( 0.5015E+00, 0.1990E-02)( 0.7081E-01, 0.5386E-01)( -0.1480E+00, 0.3540E+00)( -0.7690E+00, 0.2827E+01)( 0.2385E+01, 0.1702E+00)( 0.2165E+00, -0.7079E-01)( 0.1755E+01, 0.3334E+01)( ( 0.5022E+00, 0.1990E-02)( 0.7405E-01, 0.5264E-01)( -0.1369E+00, 0.3491E+00)( -0.6161E+00, 0.2762E+01)( 0.2392E+01, 0.1691E+00)( 0.2142E+00, -0.7004E-01)( 0.1927E+01, 0.3263E+01)( ( 0.5029E+00, 0.1990E-02)( 0.7749E-01, 0.5243E-01)( -0.1256E+00, 0.3476E+00)( -0.4720E+00, 0.2740E+01)( 0.2399E+01, 0.1704E+00)( 0.2119E+00, -0.7023E-01)( 0.2091E+01, 0.3241E+01)( ( 0.5037E+00, 0.1990E-02)( 0.8046E-01, 0.5297E-01)( -0.1164E+00, 0.3477E+00)( -0.3593E+00, 0.2739E+01)( 0.2404E+01, 0.1725E+00)( 0.2104E+00, -0.7076E-01)( 0.2219E+01, 0.3242E+01)( ( 0.5044E+00, 0.1990E-02)( 0.8277E-01, 0.5369E-01)( -0.1085E+00, 0.3470E+00)( -0.2750E+00, 0.2730E+01)( 0.2407E+01, 0.1734E+00)( 0.2092E+00, -0.7099E-01)( 0.2316E+01, 0.3233E+01)( ( 0.5052E+00, 0.1990E-02)( 0.8470E-01, 0.5419E-01)( -0.9984E-01, 0.3456E+00)( -0.1969E+00, 0.2699E+01)( 0.2411E+01, 0.1734E+00)( 0.2078E+00, -0.7100E-01)( 0.2407E+01, 0.3202E+01)( ( 0.5059E+00, 0.1990E-02)( 0.8651E-01, 0.5451E-01)( -0.9013E-01, 0.3452E+00)( -0.1087E+00, 0.2659E+01)( 0.2416E+01, 0.1733E+00)( 0.2062E+00, -0.7125E-01)( 0.2509E+01, 0.3161E+01)( ( 0.5067E+00, 0.1990E-02)( 0.8828E-01, 0.5454E-01)( -0.8090E-01, 0.3464E+00)( -0.1269E-01, 0.2616E+01)( 0.2420E+01, 0.1734E+00)( 0.2048E+00, -0.7168E-01)( 0.2620E+01, 0.3119E+01)( ( 0.5074E+00, 0.1990E-02)( 0.9045E-01, 0.5433E-01)( -0.7186E-01, 0.3478E+00)( 0.9897E-01, 0.2569E+01)( 0.2426E+01, 0.1735E+00)( 0.2033E+00, -0.7200E-01)( 0.2747E+01, 0.3073E+01)( ( 0.5081E+00, 0.1990E-02)( 0.9323E-01, 0.5446E-01)( -0.6208E-01, 0.3508E+00)( 0.2366E+00, 0.2538E+01)( 0.2433E+01, 0.1747E+00)( 0.2013E+00, -0.7276E-01)( 0.2902E+01, 0.3046E+01)( ( 0.5089E+00, 0.1990E-02)( 0.9615E-01, 0.5549E-01)( -0.5371E-01, 0.3569E+00)( 0.3795E+00, 0.2548E+01)( 0.2440E+01, 0.1787E+00)( 0.1993E+00, -0.7456E-01)( 0.3062E+01, 0.3064E+01)( ( 0.5096E+00, 0.1990E-02)( 0.9850E-01, 0.5739E-01)( -0.4881E-01, 0.3645E+00)( 0.4948E+00, 0.2589E+01)( 0.2445E+01, 0.1850E+00)( 0.1983E+00, -0.7718E-01)( 0.3188E+01, 0.3119E+01)( ( 0.5104E+00, 0.1990E-02)( 0.9971E-01, 0.5969E-01)( -0.4755E-01, 0.3713E+00)( 0.5704E+00, 0.2638E+01)( 0.2447E+01, 0.1918E+00)( 0.1987E+00, -0.7990E-01)( 0.3268E+01, 0.3181E+01)( ( 0.5111E+00, 0.1990E-02)( 0.9958E-01, 0.6152E-01)( -0.4939E-01, 0.3756E+00)( 0.6098E+00, 0.2668E+01)( 0.2446E+01, 0.1970E+00)( 0.2003E+00, -0.8183E-01)( 0.3306E+01, 0.3220E+01)( ( 0.5119E+00, 0.1990E-02)( 0.9877E-01, 0.6190E-01)( -0.5209E-01, 0.3755E+00)( 0.6350E+00, 0.2657E+01)( 0.2443E+01, 0.1984E+00)( 0.2024E+00, -0.8217E-01)( 0.3327E+01, 0.3211E+01)( ( 0.5126E+00, 0.1990E-02)( 0.9862E-01, 0.6086E-01)( -0.5247E-01, 0.3716E+00)( 0.6803E+00, 0.2610E+01)( 0.2442E+01, 0.1966E+00)( 0.2035E+00, -0.8123E-01)( 0.3372E+01, 0.3157E+01)( ( 0.5133E+00, 0.1990E-02)( 0.9976E-01, 0.5943E-01)( -0.4854E-01, 0.3664E+00)( 0.7628E+00, 0.2553E+01)( 0.2445E+01, 0.1938E+00)( 0.2033E+00, -0.8002E-01)( 0.3462E+01, 0.3092E+01)( ( 0.5141E+00, 0.1990E-02)( 0.1019E+00, 0.5855E-01)( -0.4059E-01, 0.3635E+00)( 0.8740E+00, 0.2514E+01)( 0.2450E+01, 0.1926E+00)( 0.2018E+00, -0.7962E-01)( 0.3587E+01, 0.3049E+01)( ( 0.5148E+00, 0.1990E-02)( 0.1042E+00, 0.5849E-01)( -0.3178E-01, 0.3648E+00)( 0.9925E+00, 0.2500E+01)( 0.2456E+01, 0.1940E+00)( 0.2002E+00, -0.8048E-01)( 0.3721E+01, 0.3037E+01)( ( 0.5156E+00, 0.1990E-02)( 0.1063E+00, 0.5898E-01)( -0.2426E-01, 0.3687E+00)( 0.1108E+01, 0.2505E+01)( 0.2462E+01, 0.1975E+00)( 0.1990E+00, -0.8227E-01)( 0.3851E+01, 0.3048E+01)( ( 0.5163E+00, 0.1990E-02)( 0.1081E+00, 0.5979E-01)( -0.1807E-01, 0.3748E+00)( 0.1216E+01, 0.2527E+01)( 0.2466E+01, 0.2027E+00)( 0.1985E+00, -0.8470E-01)( 0.3971E+01, 0.3079E+01)( ( 0.5171E+00, 0.1990E-02)( 0.1096E+00, 0.6077E-01)( -0.1407E-01, 0.3826E+00)( 0.1310E+01, 0.2561E+01)( 0.2469E+01, 0.2090E+00)( 0.1987E+00, -0.8748E-01)( 0.4073E+01, 0.3126E+01)( ( 0.5178E+00, 0.1990E-02)( 0.1107E+00, 0.6188E-01)( -0.1242E-01, 0.3917E+00)( 0.1385E+01, 0.2602E+01)( 0.2471E+01, 0.2160E+00)( 0.1996E+00, -0.9048E-01)( 0.4154E+01, 0.3181E+01)( ( 0.5185E+00, 0.1990E-02)( 0.1113E+00, 0.6305E-01)( -0.1398E-01, 0.4023E+00)( 0.1437E+01, 0.2645E+01)( 0.2470E+01, 0.2238E+00)( 0.2014E+00, -0.9389E-01)( 0.4206E+01, 0.3241E+01)( ( 0.5193E+00, 0.1990E-02)( 0.1112E+00, 0.6393E-01)( -0.2092E-01, 0.4131E+00)( 0.1461E+01, 0.2673E+01)( 0.2466E+01, 0.2311E+00)( 0.2047E+00, -0.9741E-01)( 0.4222E+01, 0.3284E+01)( ( 0.5200E+00, 0.1990E-02)( 0.1107E+00, 0.6419E-01)( -0.3392E-01, 0.4205E+00)( 0.1469E+01, 0.2669E+01)( 0.2458E+01, 0.2357E+00)( 0.2097E+00, -0.1001E+00)( 0.4214E+01, 0.3290E+01)( ( 0.5208E+00, 0.1990E-02)( 0.1102E+00, 0.6369E-01)( -0.5005E-01, 0.4211E+00)( 0.1482E+01, 0.2628E+01)( 0.2450E+01, 0.2361E+00)( 0.2158E+00, -0.1009E+00)( 0.4208E+01, 0.3248E+01)( ( 0.5215E+00, 0.1990E-02)( 0.1100E+00, 0.6253E-01)( -0.6500E-01, 0.4150E+00)( 0.1520E+01, 0.2559E+01)( 0.2443E+01, 0.2330E+00)( 0.2218E+00, -0.9980E-01)( 0.4230E+01, 0.3170E+01)( ( 0.5223E+00, 0.1990E-02)( 0.1102E+00, 0.6091E-01)( -0.7730E-01, 0.4048E+00)( 0.1587E+01, 0.2477E+01)( 0.2439E+01, 0.2280E+00)( 0.2273E+00, -0.9737E-01)( 0.4286E+01, 0.3074E+01)( ( 0.5230E+00, 0.1990E-02)( 0.1109E+00, 0.5900E-01)( -0.8646E-01, 0.3908E+00)( 0.1685E+01, 0.2396E+01)( 0.2436E+01, 0.2220E+00)( 0.2320E+00, -0.9382E-01)( 0.4377E+01, 0.2974E+01)( ( 0.5237E+00, 0.1990E-02)( 0.1121E+00, 0.5696E-01)( -0.9057E-01, 0.3748E+00)( 0.1810E+01, 0.2323E+01)( 0.2435E+01, 0.2157E+00)( 0.2355E+00, -0.8957E-01)( 0.4502E+01, 0.2881E+01)( ( 0.5245E+00, 0.1990E-02)( 0.1139E+00, 0.5492E-01)( -0.9025E-01, 0.3601E+00)( 0.1953E+01, 0.2267E+01)( 0.2437E+01, 0.2099E+00)( 0.2380E+00, -0.8538E-01)( 0.4651E+01, 0.2807E+01)( ( 0.5252E+00, 0.1990E-02)( 0.1163E+00, 0.5298E-01)( -0.8799E-01, 0.3478E+00)( 0.2111E+01, 0.2228E+01)( 0.2439E+01, 0.2047E+00)( 0.2399E+00, -0.8148E-01)( 0.4817E+01, 0.2752E+01)( ( 0.5260E+00, 0.1990E-02)( 0.1192E+00, 0.5142E-01)( -0.8583E-01, 0.3373E+00)( 0.2276E+01, 0.2210E+01)( 0.2441E+01, 0.2003E+00)( 0.2418E+00, -0.7774E-01)( 0.4992E+01, 0.2721E+01)( ( 0.5267E+00, 0.1990E-02)( 0.1224E+00, 0.5036E-01)( -0.8519E-01, 0.3268E+00)( 0.2440E+01, 0.2208E+01)( 0.2444E+01, 0.1961E+00)( 0.2439E+00, -0.7377E-01)( 0.5165E+01, 0.2708E+01)( ( 0.5275E+00, 0.1990E-02)( 0.1256E+00, 0.4975E-01)( -0.8484E-01, 0.3136E+00)( 0.2604E+01, 0.2215E+01)( 0.2446E+01, 0.1912E+00)( 0.2458E+00, -0.6905E-01)( 0.5337E+01, 0.2701E+01)( ( 0.5282E+00, 0.1990E-02)( 0.1290E+00, 0.4949E-01)( -0.8175E-01, 0.2980E+00)( 0.2775E+01, 0.2230E+01)( 0.2450E+01, 0.1855E+00)( 0.2470E+00, -0.6369E-01)( 0.5519E+01, 0.2699E+01)( ( 0.5289E+00, 0.1990E-02)( 0.1324E+00, 0.4959E-01)( -0.7546E-01, 0.2822E+00)( 0.2953E+01, 0.2260E+01)( 0.2456E+01, 0.1800E+00)( 0.2474E+00, -0.5818E-01)( 0.5713E+01, 0.2714E+01)( ( 0.5297E+00, 0.1990E-02)( 0.1357E+00, 0.5012E-01)( -0.6679E-01, 0.2667E+00)( 0.3135E+01, 0.2310E+01)( 0.2462E+01, 0.1751E+00)( 0.2472E+00, -0.5247E-01)( 0.5913E+01, 0.2749E+01)( ( 0.5304E+00, 0.1990E-02)( 0.1390E+00, 0.5117E-01)( -0.5540E-01, 0.2514E+00)( 0.3314E+01, 0.2381E+01)( 0.2470E+01, 0.1708E+00)( 0.2461E+00, -0.4651E-01)( 0.6114E+01, 0.2808E+01)( ( 0.5312E+00, 0.1990E-02)( 0.1418E+00, 0.5261E-01)( -0.4071E-01, 0.2374E+00)( 0.3484E+01, 0.2472E+01)( 0.2480E+01, 0.1677E+00)( 0.2438E+00, -0.4066E-01)( 0.6308E+01, 0.2889E+01)( ( 0.5319E+00, 0.1990E-02)( 0.1441E+00, 0.5421E-01)( -0.2312E-01, 0.2259E+00)( 0.3638E+01, 0.2581E+01)( 0.2489E+01, 0.1663E+00)( 0.2404E+00, -0.3548E-01)( 0.6488E+01, 0.2992E+01)( ( 0.5327E+00, 0.1990E-02)( 0.1458E+00, 0.5562E-01)( -0.3800E-02, 0.2180E+00)( 0.3768E+01, 0.2695E+01)( 0.2499E+01, 0.1662E+00)( 0.2362E+00, -0.3134E-01)( 0.6645E+01, 0.3104E+01)( ( 0.5334E+00, 0.1990E-02)( 0.1473E+00, 0.5648E-01)( 0.1573E-01, 0.2138E+00)( 0.3883E+01, 0.2799E+01)( 0.2509E+01, 0.1669E+00)( 0.2319E+00, -0.2836E-01)( 0.6786E+01, 0.3207E+01)( ( 0.5341E+00, 0.1990E-02)( 0.1492E+00, 0.5688E-01)( 0.3392E-01, 0.2122E+00)( 0.3998E+01, 0.2887E+01)( 0.2518E+01, 0.1679E+00)( 0.2280E+00, -0.2631E-01)( 0.6927E+01, 0.3297E+01)( ( 0.5349E+00, 0.1990E-02)( 0.1517E+00, 0.5716E-01)( 0.5095E-01, 0.2113E+00)( 0.4132E+01, 0.2963E+01)( 0.2528E+01, 0.1691E+00)( 0.2246E+00, -0.2459E-01)( 0.7088E+01, 0.3376E+01)( ( 0.5356E+00, 0.1990E-02)( 0.1551E+00, 0.5792E-01)( 0.6876E-01, 0.2104E+00)( 0.4304E+01, 0.3050E+01)( 0.2540E+01, 0.1711E+00)( 0.2215E+00, -0.2270E-01)( 0.7289E+01, 0.3467E+01)( ( 0.5364E+00, 0.1990E-02)( 0.1590E+00, 0.5992E-01)( 0.8918E-01, 0.2115E+00)( 0.4512E+01, 0.3186E+01)( 0.2554E+01, 0.1758E+00)( 0.2182E+00, -0.2056E-01)( 0.7532E+01, 0.3613E+01)( ( 0.5371E+00, 0.1990E-02)( 0.1624E+00, 0.6358E-01)( 0.1109E+00, 0.2176E+00)( 0.4711E+01, 0.3406E+01)( 0.2568E+01, 0.1851E+00)( 0.2143E+00, -0.1858E-01)( 0.7767E+01, 0.3854E+01)( ( 0.5379E+00, 0.1990E-02)( 0.1644E+00, 0.6842E-01)( 0.1304E+00, 0.2293E+00)( 0.4844E+01, 0.3694E+01)( 0.2579E+01, 0.1986E+00)( 0.2098E+00, -0.1723E-01)( 0.7927E+01, 0.4173E+01)( ( 0.5386E+00, 0.1990E-02)( 0.1643E+00, 0.7341E-01)( 0.1446E+00, 0.2444E+00)( 0.4880E+01, 0.3997E+01)( 0.2585E+01, 0.2139E+00)( 0.2053E+00, -0.1675E-01)( 0.7979E+01, 0.4512E+01)( ( 0.5393E+00, 0.1990E-02)( 0.1624E+00, 0.7749E-01)( 0.1533E+00, 0.2587E+00)( 0.4831E+01, 0.4259E+01)( 0.2586E+01, 0.2277E+00)( 0.2010E+00, -0.1676E-01)( 0.7934E+01, 0.4806E+01)( ( 0.5401E+00, 0.1990E-02)( 0.1594E+00, 0.7992E-01)( 0.1601E+00, 0.2697E+00)( 0.4743E+01, 0.4439E+01)( 0.2586E+01, 0.2379E+00)( 0.1966E+00, -0.1707E-01)( 0.7845E+01, 0.5010E+01)( ( 0.5408E+00, 0.1990E-02)( 0.1565E+00, 0.8051E-01)( 0.1687E+00, 0.2792E+00)( 0.4679E+01, 0.4547E+01)( 0.2587E+01, 0.2458E+00)( 0.1920E+00, -0.1828E-01)( 0.7783E+01, 0.5134E+01)( ( 0.5416E+00, 0.1990E-02)( 0.1545E+00, 0.7974E-01)( 0.1793E+00, 0.2909E+00)( 0.4674E+01, 0.4628E+01)( 0.2590E+01, 0.2539E+00)( 0.1878E+00, -0.2066E-01)( 0.7786E+01, 0.5232E+01)( ( 0.5423E+00, 0.1990E-02)( 0.1537E+00, 0.7871E-01)( 0.1895E+00, 0.3073E+00)( 0.4717E+01, 0.4744E+01)( 0.2595E+01, 0.2645E+00)( 0.1845E+00, -0.2381E-01)( 0.7840E+01, 0.5370E+01)( ( 0.5431E+00, 0.1990E-02)( 0.1533E+00, 0.7798E-01)( 0.1952E+00, 0.3280E+00)( 0.4755E+01, 0.4913E+01)( 0.2598E+01, 0.2785E+00)( 0.1823E+00, -0.2731E-01)( 0.7884E+01, 0.5571E+01)( ( 0.5438E+00, 0.1990E-02)( 0.1530E+00, 0.7712E-01)( 0.1943E+00, 0.3493E+00)( 0.4750E+01, 0.5107E+01)( 0.2597E+01, 0.2940E+00)( 0.1812E+00, -0.3071E-01)( 0.7876E+01, 0.5797E+01)( ( 0.5445E+00, 0.1990E-02)( 0.1532E+00, 0.7586E-01)( 0.1890E+00, 0.3684E+00)( 0.4715E+01, 0.5295E+01)( 0.2594E+01, 0.3094E+00)( 0.1807E+00, -0.3374E-01)( 0.7832E+01, 0.6015E+01)( ( 0.5453E+00, 0.1990E-02)( 0.1542E+00, 0.7490E-01)( 0.1803E+00, 0.3863E+00)( 0.4655E+01, 0.5488E+01)( 0.2588E+01, 0.3250E+00)( 0.1808E+00, -0.3655E-01)( 0.7758E+01, 0.6238E+01)( ( 0.5460E+00, 0.1990E-02)( 0.1554E+00, 0.7466E-01)( 0.1664E+00, 0.4017E+00)( 0.4548E+01, 0.5673E+01)( 0.2577E+01, 0.3391E+00)( 0.1815E+00, -0.3902E-01)( 0.7628E+01, 0.6450E+01)( ( 0.5468E+00, 0.1990E-02)( 0.1562E+00, 0.7485E-01)( 0.1487E+00, 0.4110E+00)( 0.4403E+01, 0.5819E+01)( 0.2563E+01, 0.3493E+00)( 0.1827E+00, -0.4079E-01)( 0.7454E+01, 0.6614E+01)( ( 0.5475E+00, 0.1990E-02)( 0.1564E+00, 0.7498E-01)( 0.1310E+00, 0.4133E+00)( 0.4243E+01, 0.5915E+01)( 0.2549E+01, 0.3547E+00)( 0.1839E+00, -0.4173E-01)( 0.7263E+01, 0.6717E+01)( ( 0.5483E+00, 0.1990E-02)( 0.1563E+00, 0.7451E-01)( 0.1161E+00, 0.4097E+00)( 0.4087E+01, 0.5952E+01)( 0.2536E+01, 0.3559E+00)( 0.1847E+00, -0.4220E-01)( 0.7080E+01, 0.6750E+01)( ( 0.5490E+00, 0.1990E-02)( 0.1567E+00, 0.7332E-01)( 0.1067E+00, 0.4021E+00)( 0.3980E+01, 0.5938E+01)( 0.2526E+01, 0.3540E+00)( 0.1851E+00, -0.4262E-01)( 0.6955E+01, 0.6724E+01)( ( 0.5497E+00, 0.1990E-02)( 0.1579E+00, 0.7202E-01)( 0.1047E+00, 0.3946E+00)( 0.3947E+01, 0.5924E+01)( 0.2520E+01, 0.3522E+00)( 0.1852E+00, -0.4321E-01)( 0.6915E+01, 0.6700E+01)( ( 0.5505E+00, 0.1990E-02)( 0.1598E+00, 0.7133E-01)( 0.1077E+00, 0.3924E+00)( 0.3959E+01, 0.5965E+01)( 0.2518E+01, 0.3535E+00)( 0.1854E+00, -0.4408E-01)( 0.6929E+01, 0.6739E+01)( ( 0.5512E+00, 0.1990E-02)( 0.1618E+00, 0.7157E-01)( 0.1108E+00, 0.3973E+00)( 0.3962E+01, 0.6075E+01)( 0.2514E+01, 0.3585E+00)( 0.1858E+00, -0.4513E-01)( 0.6935E+01, 0.6857E+01)( ( 0.5520E+00, 0.1990E-02)( 0.1632E+00, 0.7245E-01)( 0.1096E+00, 0.4075E+00)( 0.3914E+01, 0.6230E+01)( 0.2508E+01, 0.3660E+00)( 0.1864E+00, -0.4627E-01)( 0.6882E+01, 0.7030E+01)( ( 0.5527E+00, 0.1990E-02)( 0.1640E+00, 0.7345E-01)( 0.1020E+00, 0.4199E+00)( 0.3799E+01, 0.6394E+01)( 0.2498E+01, 0.3742E+00)( 0.1873E+00, -0.4774E-01)( 0.6750E+01, 0.7214E+01)( ( 0.5535E+00, 0.1990E-02)( 0.1641E+00, 0.7431E-01)( 0.8734E-01, 0.4317E+00)( 0.3617E+01, 0.6540E+01)( 0.2483E+01, 0.3810E+00)( 0.1890E+00, -0.4940E-01)( 0.6541E+01, 0.7377E+01)( ( 0.5542E+00, 0.1990E-02)( 0.1638E+00, 0.7481E-01)( 0.6575E-01, 0.4398E+00)( 0.3375E+01, 0.6643E+01)( 0.2464E+01, 0.3841E+00)( 0.1919E+00, -0.5058E-01)( 0.6261E+01, 0.7491E+01)( ( 0.5549E+00, 0.1990E-02)( 0.1630E+00, 0.7478E-01)( 0.3743E-01, 0.4414E+00)( 0.3068E+01, 0.6679E+01)( 0.2443E+01, 0.3815E+00)( 0.1955E+00, -0.5065E-01)( 0.5907E+01, 0.7526E+01)( ( 0.5557E+00, 0.1990E-02)( 0.1619E+00, 0.7377E-01)( 0.4408E-02, 0.4306E+00)( 0.2714E+01, 0.6576E+01)( 0.2420E+01, 0.3706E+00)( 0.1995E+00, -0.4904E-01)( 0.5500E+01, 0.7402E+01)( ( 0.5564E+00, 0.1990E-02)( 0.1615E+00, 0.7143E-01)( -0.2322E-01, 0.4034E+00)( 0.2442E+01, 0.6289E+01)( 0.2403E+01, 0.3498E+00)( 0.2025E+00, -0.4568E-01)( 0.5185E+01, 0.7068E+01)( ( 0.5572E+00, 0.1990E-02)( 0.1628E+00, 0.6872E-01)( -0.3533E-01, 0.3680E+00)( 0.2370E+01, 0.5940E+01)( 0.2398E+01, 0.3258E+00)( 0.2037E+00, -0.4157E-01)( 0.5099E+01, 0.6661E+01)( ( 0.5579E+00, 0.1990E-02)( 0.1654E+00, 0.6708E-01)( -0.3337E-01, 0.3358E+00)( 0.2445E+01, 0.5678E+01)( 0.2401E+01, 0.3062E+00)( 0.2032E+00, -0.3779E-01)( 0.5182E+01, 0.6349E+01)( ( 0.5587E+00, 0.1990E-02)( 0.1679E+00, 0.6676E-01)( -0.2364E-01, 0.3110E+00)( 0.2559E+01, 0.5522E+01)( 0.2408E+01, 0.2928E+00)( 0.2017E+00, -0.3496E-01)( 0.5313E+01, 0.6158E+01)( ( 0.5594E+00, 0.1990E-02)( 0.1699E+00, 0.6724E-01)( -0.1111E-01, 0.2943E+00)( 0.2659E+01, 0.5442E+01)( 0.2415E+01, 0.2849E+00)( 0.1997E+00, -0.3347E-01)( 0.5433E+01, 0.6055E+01)( ( 0.5601E+00, 0.1990E-02)( 0.1710E+00, 0.6809E-01)( -0.3611E-03, 0.2846E+00)( 0.2716E+01, 0.5404E+01)( 0.2421E+01, 0.2812E+00)( 0.1981E+00, -0.3327E-01)( 0.5505E+01, 0.6005E+01)( ( 0.5609E+00, 0.1990E-02)( 0.1711E+00, 0.6889E-01)( 0.5732E-02, 0.2779E+00)( 0.2718E+01, 0.5360E+01)( 0.2422E+01, 0.2792E+00)( 0.1977E+00, -0.3382E-01)( 0.5514E+01, 0.5952E+01)( ( 0.5616E+00, 0.1990E-02)( 0.1703E+00, 0.6881E-01)( 0.7456E-02, 0.2697E+00)( 0.2700E+01, 0.5261E+01)( 0.2420E+01, 0.2752E+00)( 0.1986E+00, -0.3410E-01)( 0.5497E+01, 0.5841E+01)( ( 0.5624E+00, 0.1990E-02)( 0.1694E+00, 0.6735E-01)( 0.8912E-02, 0.2575E+00)( 0.2727E+01, 0.5117E+01)( 0.2418E+01, 0.2678E+00)( 0.2003E+00, -0.3320E-01)( 0.5524E+01, 0.5677E+01)( #Te52 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kk # I1 : 11 # ISPIN : 1 IELAST : 100 # E1,E2 : 0.48884 0.56237 EFERMI : 0.52560 EFCTR 1.000000 # FERMI : 0.52560 # TK = 100.0 Kelvin = 1.990 mRyd # ALAT : 6.57058 # INTERV X,Y,Z : 20 20 20 # NACLS : 70 ( 0.4888E+00, 0.1990E-02)( 0.1352E+00, -0.8213E-01)( 0.1888E+01, -0.1359E+01)( -0.1166E+01, -0.1737E+00)( -0.2586E+01, -0.1478E+00)( -0.1521E+00, 0.3962E-01)( -0.1880E+01, -0.1723E+01)( ( 0.4896E+00, 0.1990E-02)( 0.1369E+00, -0.8233E-01)( 0.1892E+01, -0.1347E+01)( -0.1169E+01, -0.1698E+00)( -0.2588E+01, -0.1447E+00)( -0.1503E+00, 0.3836E-01)( -0.1878E+01, -0.1705E+01)( ( 0.4903E+00, 0.1990E-02)( 0.1382E+00, -0.8180E-01)( 0.1886E+01, -0.1328E+01)( -0.1173E+01, -0.1655E+00)( -0.2590E+01, -0.1415E+00)( -0.1486E+00, 0.3689E-01)( -0.1888E+01, -0.1680E+01)( ( 0.4911E+00, 0.1990E-02)( 0.1391E+00, -0.8119E-01)( 0.1877E+01, -0.1316E+01)( -0.1177E+01, -0.1612E+00)( -0.2593E+01, -0.1386E+00)( -0.1468E+00, 0.3524E-01)( -0.1900E+01, -0.1661E+01)( ( 0.4918E+00, 0.1990E-02)( 0.1399E+00, -0.8045E-01)( 0.1875E+01, -0.1304E+01)( -0.1182E+01, -0.1562E+00)( -0.2595E+01, -0.1351E+00)( -0.1447E+00, 0.3351E-01)( -0.1906E+01, -0.1642E+01)( ( 0.4925E+00, 0.1990E-02)( 0.1405E+00, -0.7951E-01)( 0.1878E+01, -0.1285E+01)( -0.1187E+01, -0.1505E+00)( -0.2598E+01, -0.1309E+00)( -0.1423E+00, 0.3192E-01)( -0.1909E+01, -0.1614E+01)( ( 0.4933E+00, 0.1990E-02)( 0.1408E+00, -0.7865E-01)( 0.1877E+01, -0.1260E+01)( -0.1194E+01, -0.1450E+00)( -0.2602E+01, -0.1268E+00)( -0.1398E+00, 0.3064E-01)( -0.1917E+01, -0.1580E+01)( ( 0.4940E+00, 0.1990E-02)( 0.1413E+00, -0.7791E-01)( 0.1876E+01, -0.1233E+01)( -0.1201E+01, -0.1409E+00)( -0.2607E+01, -0.1240E+00)( -0.1373E+00, 0.2976E-01)( -0.1928E+01, -0.1546E+01)( ( 0.4948E+00, 0.1990E-02)( 0.1420E+00, -0.7671E-01)( 0.1874E+01, -0.1197E+01)( -0.1208E+01, -0.1381E+00)( -0.2612E+01, -0.1223E+00)( -0.1350E+00, 0.2916E-01)( -0.1939E+01, -0.1505E+01)( ( 0.4955E+00, 0.1990E-02)( 0.1421E+00, -0.7503E-01)( 0.1861E+01, -0.1154E+01)( -0.1214E+01, -0.1355E+00)( -0.2615E+01, -0.1208E+00)( -0.1330E+00, 0.2861E-01)( -0.1959E+01, -0.1457E+01)( ( 0.4963E+00, 0.1990E-02)( 0.1416E+00, -0.7349E-01)( 0.1837E+01, -0.1114E+01)( -0.1220E+01, -0.1324E+00)( -0.2618E+01, -0.1189E+00)( -0.1311E+00, 0.2794E-01)( -0.1991E+01, -0.1411E+01)( ( 0.4970E+00, 0.1990E-02)( 0.1408E+00, -0.7239E-01)( 0.1804E+01, -0.1081E+01)( -0.1226E+01, -0.1286E+00)( -0.2622E+01, -0.1163E+00)( -0.1292E+00, 0.2716E-01)( -0.2032E+01, -0.1371E+01)( ( 0.4977E+00, 0.1990E-02)( 0.1400E+00, -0.7179E-01)( 0.1768E+01, -0.1059E+01)( -0.1233E+01, -0.1256E+00)( -0.2626E+01, -0.1142E+00)( -0.1272E+00, 0.2655E-01)( -0.2078E+01, -0.1344E+01)( ( 0.4985E+00, 0.1990E-02)( 0.1397E+00, -0.7156E-01)( 0.1736E+01, -0.1047E+01)( -0.1240E+01, -0.1238E+00)( -0.2630E+01, -0.1130E+00)( -0.1253E+00, 0.2619E-01)( -0.2119E+01, -0.1329E+01)( ( 0.4992E+00, 0.1990E-02)( 0.1400E+00, -0.7118E-01)( 0.1714E+01, -0.1038E+01)( -0.1245E+01, -0.1221E+00)( -0.2632E+01, -0.1115E+00)( -0.1237E+00, 0.2583E-01)( -0.2148E+01, -0.1317E+01)( ( 0.5000E+00, 0.1990E-02)( 0.1406E+00, -0.7018E-01)( 0.1699E+01, -0.1025E+01)( -0.1250E+01, -0.1191E+00)( -0.2635E+01, -0.1088E+00)( -0.1222E+00, 0.2528E-01)( -0.2167E+01, -0.1298E+01)( ( 0.5007E+00, 0.1990E-02)( 0.1410E+00, -0.6846E-01)( 0.1686E+01, -0.1003E+01)( -0.1256E+01, -0.1150E+00)( -0.2638E+01, -0.1051E+00)( -0.1207E+00, 0.2453E-01)( -0.2188E+01, -0.1267E+01)( ( 0.5015E+00, 0.1990E-02)( 0.1407E+00, -0.6626E-01)( 0.1667E+01, -0.9732E+00)( -0.1263E+01, -0.1110E+00)( -0.2644E+01, -0.1017E+00)( -0.1189E+00, 0.2371E-01)( -0.2218E+01, -0.1228E+01)( ( 0.5022E+00, 0.1990E-02)( 0.1396E+00, -0.6415E-01)( 0.1636E+01, -0.9443E+00)( -0.1271E+01, -0.1081E+00)( -0.2650E+01, -0.9961E-01)( -0.1170E+00, 0.2302E-01)( -0.2262E+01, -0.1193E+01)( ( 0.5029E+00, 0.1990E-02)( 0.1380E+00, -0.6254E-01)( 0.1600E+01, -0.9226E+00)( -0.1280E+01, -0.1067E+00)( -0.2655E+01, -0.9901E-01)( -0.1150E+00, 0.2254E-01)( -0.2312E+01, -0.1168E+01)( ( 0.5037E+00, 0.1990E-02)( 0.1363E+00, -0.6147E-01)( 0.1563E+01, -0.9076E+00)( -0.1287E+01, -0.1063E+00)( -0.2660E+01, -0.9912E-01)( -0.1130E+00, 0.2224E-01)( -0.2361E+01, -0.1152E+01)( ( 0.5044E+00, 0.1990E-02)( 0.1347E+00, -0.6092E-01)( 0.1528E+01, -0.8979E+00)( -0.1294E+01, -0.1060E+00)( -0.2664E+01, -0.9899E-01)( -0.1112E+00, 0.2208E-01)( -0.2406E+01, -0.1142E+01)( ( 0.5052E+00, 0.1990E-02)( 0.1334E+00, -0.6052E-01)( 0.1495E+01, -0.8909E+00)( -0.1300E+01, -0.1052E+00)( -0.2667E+01, -0.9821E-01)( -0.1094E+00, 0.2200E-01)( -0.2448E+01, -0.1133E+01)( ( 0.5059E+00, 0.1990E-02)( 0.1322E+00, -0.6014E-01)( 0.1464E+01, -0.8867E+00)( -0.1306E+01, -0.1042E+00)( -0.2671E+01, -0.9718E-01)( -0.1077E+00, 0.2203E-01)( -0.2490E+01, -0.1126E+01)( ( 0.5067E+00, 0.1990E-02)( 0.1311E+00, -0.5977E-01)( 0.1435E+01, -0.8843E+00)( -0.1313E+01, -0.1031E+00)( -0.2675E+01, -0.9612E-01)( -0.1062E+00, 0.2207E-01)( -0.2528E+01, -0.1121E+01)( ( 0.5074E+00, 0.1990E-02)( 0.1301E+00, -0.5934E-01)( 0.1408E+01, -0.8809E+00)( -0.1319E+01, -0.1018E+00)( -0.2680E+01, -0.9496E-01)( -0.1048E+00, 0.2203E-01)( -0.2566E+01, -0.1115E+01)( ( 0.5081E+00, 0.1990E-02)( 0.1288E+00, -0.5912E-01)( 0.1379E+01, -0.8803E+00)( -0.1327E+01, -0.1010E+00)( -0.2685E+01, -0.9441E-01)( -0.1032E+00, 0.2202E-01)( -0.2608E+01, -0.1113E+01)( ( 0.5089E+00, 0.1990E-02)( 0.1278E+00, -0.5921E-01)( 0.1353E+01, -0.8846E+00)( -0.1335E+01, -0.1016E+00)( -0.2691E+01, -0.9530E-01)( -0.1017E+00, 0.2220E-01)( -0.2646E+01, -0.1118E+01)( ( 0.5096E+00, 0.1990E-02)( 0.1271E+00, -0.5931E-01)( 0.1333E+01, -0.8898E+00)( -0.1341E+01, -0.1033E+00)( -0.2695E+01, -0.9727E-01)( -0.1004E+00, 0.2251E-01)( -0.2676E+01, -0.1127E+01)( ( 0.5104E+00, 0.1990E-02)( 0.1267E+00, -0.5928E-01)( 0.1318E+01, -0.8934E+00)( -0.1346E+01, -0.1052E+00)( -0.2698E+01, -0.9935E-01)( -0.9924E-01, 0.2285E-01)( -0.2699E+01, -0.1134E+01)( ( 0.5111E+00, 0.1990E-02)( 0.1264E+00, -0.5916E-01)( 0.1307E+01, -0.8939E+00)( -0.1350E+01, -0.1065E+00)( -0.2700E+01, -0.1007E+00)( -0.9839E-01, 0.2315E-01)( -0.2716E+01, -0.1137E+01)( ( 0.5119E+00, 0.1990E-02)( 0.1263E+00, -0.5868E-01)( 0.1297E+01, -0.8877E+00)( -0.1353E+01, -0.1061E+00)( -0.2702E+01, -0.1007E+00)( -0.9775E-01, 0.2317E-01)( -0.2729E+01, -0.1130E+01)( ( 0.5126E+00, 0.1990E-02)( 0.1259E+00, -0.5780E-01)( 0.1282E+01, -0.8757E+00)( -0.1357E+01, -0.1042E+00)( -0.2704E+01, -0.9954E-01)( -0.9704E-01, 0.2286E-01)( -0.2749E+01, -0.1114E+01)( ( 0.5133E+00, 0.1990E-02)( 0.1252E+00, -0.5685E-01)( 0.1261E+01, -0.8631E+00)( -0.1362E+01, -0.1018E+00)( -0.2707E+01, -0.9826E-01)( -0.9608E-01, 0.2242E-01)( -0.2780E+01, -0.1098E+01)( ( 0.5141E+00, 0.1990E-02)( 0.1242E+00, -0.5610E-01)( 0.1234E+01, -0.8554E+00)( -0.1369E+01, -0.9993E-01)( -0.2712E+01, -0.9780E-01)( -0.9490E-01, 0.2206E-01)( -0.2818E+01, -0.1087E+01)( ( 0.5148E+00, 0.1990E-02)( 0.1231E+00, -0.5568E-01)( 0.1206E+01, -0.8551E+00)( -0.1376E+01, -0.9894E-01)( -0.2716E+01, -0.9831E-01)( -0.9364E-01, 0.2186E-01)( -0.2856E+01, -0.1086E+01)( ( 0.5156E+00, 0.1990E-02)( 0.1221E+00, -0.5543E-01)( 0.1182E+01, -0.8584E+00)( -0.1383E+01, -0.9858E-01)( -0.2720E+01, -0.9954E-01)( -0.9239E-01, 0.2181E-01)( -0.2892E+01, -0.1090E+01)( ( 0.5163E+00, 0.1990E-02)( 0.1212E+00, -0.5532E-01)( 0.1159E+01, -0.8640E+00)( -0.1390E+01, -0.9901E-01)( -0.2724E+01, -0.1014E+00)( -0.9121E-01, 0.2188E-01)( -0.2925E+01, -0.1098E+01)( ( 0.5171E+00, 0.1990E-02)( 0.1204E+00, -0.5536E-01)( 0.1140E+01, -0.8729E+00)( -0.1397E+01, -0.1003E+00)( -0.2727E+01, -0.1037E+00)( -0.9013E-01, 0.2201E-01)( -0.2954E+01, -0.1110E+01)( ( 0.5178E+00, 0.1990E-02)( 0.1199E+00, -0.5541E-01)( 0.1124E+01, -0.8836E+00)( -0.1403E+01, -0.1022E+00)( -0.2729E+01, -0.1063E+00)( -0.8912E-01, 0.2219E-01)( -0.2977E+01, -0.1125E+01)( ( 0.5185E+00, 0.1990E-02)( 0.1194E+00, -0.5545E-01)( 0.1112E+01, -0.8971E+00)( -0.1408E+01, -0.1045E+00)( -0.2730E+01, -0.1089E+00)( -0.8819E-01, 0.2247E-01)( -0.2994E+01, -0.1144E+01)( ( 0.5193E+00, 0.1990E-02)( 0.1192E+00, -0.5560E-01)( 0.1109E+01, -0.9127E+00)( -0.1411E+01, -0.1064E+00)( -0.2730E+01, -0.1110E+00)( -0.8747E-01, 0.2287E-01)( -0.3000E+01, -0.1163E+01)( ( 0.5200E+00, 0.1990E-02)( 0.1193E+00, -0.5577E-01)( 0.1117E+01, -0.9245E+00)( -0.1414E+01, -0.1071E+00)( -0.2729E+01, -0.1117E+00)( -0.8706E-01, 0.2322E-01)( -0.2993E+01, -0.1176E+01)( ( 0.5208E+00, 0.1990E-02)( 0.1198E+00, -0.5570E-01)( 0.1131E+01, -0.9256E+00)( -0.1416E+01, -0.1063E+00)( -0.2727E+01, -0.1107E+00)( -0.8689E-01, 0.2336E-01)( -0.2979E+01, -0.1175E+01)( ( 0.5215E+00, 0.1990E-02)( 0.1206E+00, -0.5524E-01)( 0.1146E+01, -0.9156E+00)( -0.1420E+01, -0.1044E+00)( -0.2726E+01, -0.1082E+00)( -0.8683E-01, 0.2324E-01)( -0.2966E+01, -0.1160E+01)( ( 0.5223E+00, 0.1990E-02)( 0.1216E+00, -0.5427E-01)( 0.1159E+01, -0.8972E+00)( -0.1424E+01, -0.1023E+00)( -0.2727E+01, -0.1048E+00)( -0.8680E-01, 0.2286E-01)( -0.2958E+01, -0.1136E+01)( ( 0.5230E+00, 0.1990E-02)( 0.1226E+00, -0.5256E-01)( 0.1167E+01, -0.8695E+00)( -0.1429E+01, -0.1003E+00)( -0.2728E+01, -0.1009E+00)( -0.8670E-01, 0.2222E-01)( -0.2955E+01, -0.1101E+01)( ( 0.5237E+00, 0.1990E-02)( 0.1230E+00, -0.5022E-01)( 0.1165E+01, -0.8355E+00)( -0.1435E+01, -0.9842E-01)( -0.2731E+01, -0.9692E-01)( -0.8644E-01, 0.2138E-01)( -0.2965E+01, -0.1060E+01)( ( 0.5245E+00, 0.1990E-02)( 0.1227E+00, -0.4777E-01)( 0.1153E+01, -0.8029E+00)( -0.1441E+01, -0.9666E-01)( -0.2735E+01, -0.9345E-01)( -0.8600E-01, 0.2050E-01)( -0.2987E+01, -0.1020E+01)( ( 0.5252E+00, 0.1990E-02)( 0.1220E+00, -0.4551E-01)( 0.1136E+01, -0.7746E+00)( -0.1447E+01, -0.9489E-01)( -0.2740E+01, -0.9065E-01)( -0.8547E-01, 0.1961E-01)( -0.3015E+01, -0.9861E+00)( ( 0.5260E+00, 0.1990E-02)( 0.1211E+00, -0.4343E-01)( 0.1119E+01, -0.7498E+00)( -0.1454E+01, -0.9336E-01)( -0.2745E+01, -0.8866E-01)( -0.8492E-01, 0.1870E-01)( -0.3044E+01, -0.9565E+00)( ( 0.5267E+00, 0.1990E-02)( 0.1203E+00, -0.4131E-01)( 0.1104E+01, -0.7244E+00)( -0.1461E+01, -0.9213E-01)( -0.2750E+01, -0.8731E-01)( -0.8437E-01, 0.1770E-01)( -0.3072E+01, -0.9274E+00)( ( 0.5275E+00, 0.1990E-02)( 0.1193E+00, -0.3893E-01)( 0.1087E+01, -0.6937E+00)( -0.1468E+01, -0.9102E-01)( -0.2755E+01, -0.8621E-01)( -0.8379E-01, 0.1651E-01)( -0.3101E+01, -0.8934E+00)( ( 0.5282E+00, 0.1990E-02)( 0.1178E+00, -0.3640E-01)( 0.1064E+01, -0.6588E+00)( -0.1476E+01, -0.8994E-01)( -0.2760E+01, -0.8524E-01)( -0.8302E-01, 0.1514E-01)( -0.3138E+01, -0.8552E+00)( ( 0.5289E+00, 0.1990E-02)( 0.1159E+00, -0.3402E-01)( 0.1032E+01, -0.6251E+00)( -0.1484E+01, -0.8905E-01)( 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0.4634E+00, -0.5353E+00)( -0.1585E+01, -0.1136E+00)( -0.2833E+01, -0.1014E+00)( -0.6006E-01, 0.4396E-02)( -0.3931E+01, -0.7704E+00)( ( 0.5379E+00, 0.1990E-02)( 0.8025E-01, -0.2555E-01)( 0.4067E+00, -0.5684E+00)( -0.1593E+01, -0.1227E+00)( -0.2839E+01, -0.1085E+00)( -0.5777E-01, 0.4295E-02)( -0.4003E+01, -0.8208E+00)( ( 0.5386E+00, 0.1990E-02)( 0.7791E-01, -0.2675E-01)( 0.3615E+00, -0.6083E+00)( -0.1599E+01, -0.1325E+00)( -0.2843E+01, -0.1164E+00)( -0.5542E-01, 0.4339E-02)( -0.4059E+01, -0.8797E+00)( ( 0.5393E+00, 0.1990E-02)( 0.7588E-01, -0.2776E-01)( 0.3278E+00, -0.6468E+00)( -0.1603E+01, -0.1413E+00)( -0.2845E+01, -0.1236E+00)( -0.5304E-01, 0.4508E-02)( -0.4097E+01, -0.9349E+00)( ( 0.5401E+00, 0.1990E-02)( 0.7386E-01, -0.2852E-01)( 0.2985E+00, -0.6785E+00)( -0.1605E+01, -0.1478E+00)( -0.2846E+01, -0.1289E+00)( -0.5058E-01, 0.4844E-02)( -0.4129E+01, -0.9788E+00)( ( 0.5408E+00, 0.1990E-02)( 0.7161E-01, -0.2922E-01)( 0.2655E+00, -0.7063E+00)( -0.1608E+01, -0.1527E+00)( -0.2848E+01, -0.1331E+00)( -0.4810E-01, 0.5447E-02)( -0.4167E+01, -0.1016E+01)( ( 0.5416E+00, 0.1990E-02)( 0.6912E-01, -0.3013E-01)( 0.2263E+00, -0.7377E+00)( -0.1613E+01, -0.1573E+00)( -0.2851E+01, -0.1376E+00)( -0.4571E-01, 0.6271E-02)( -0.4214E+01, -0.1056E+01)( ( 0.5423E+00, 0.1990E-02)( 0.6649E-01, -0.3146E-01)( 0.1844E+00, -0.7800E+00)( -0.1619E+01, -0.1633E+00)( -0.2854E+01, -0.1437E+00)( -0.4338E-01, 0.7220E-02)( -0.4265E+01, -0.1111E+01)( ( 0.5431E+00, 0.1990E-02)( 0.6397E-01, -0.3333E-01)( 0.1488E+00, -0.8353E+00)( -0.1624E+01, -0.1713E+00)( -0.2857E+01, -0.1513E+00)( -0.4095E-01, 0.8405E-02)( -0.4309E+01, -0.1183E+01)( ( 0.5438E+00, 0.1990E-02)( 0.6181E-01, -0.3572E-01)( 0.1256E+00, -0.8983E+00)( -0.1628E+01, -0.1808E+00)( -0.2857E+01, -0.1596E+00)( -0.3854E-01, 0.1013E-01)( -0.4337E+01, -0.1264E+01)( ( 0.5445E+00, 0.1990E-02)( 0.6023E-01, -0.3850E-01)( 0.1142E+00, -0.9644E+00)( -0.1630E+01, -0.1909E+00)( -0.2857E+01, -0.1678E+00)( -0.3660E-01, 0.1246E-01)( -0.4349E+01, -0.1349E+01)( ( 0.5453E+00, 0.1990E-02)( 0.5945E-01, -0.4147E-01)( 0.1173E+00, -0.1034E+01)( -0.1629E+01, -0.2011E+00)( -0.2854E+01, -0.1762E+00)( -0.3556E-01, 0.1503E-01)( -0.4342E+01, -0.1437E+01)( ( 0.5460E+00, 0.1990E-02)( 0.5952E-01, -0.4412E-01)( 0.1401E+00, -0.1098E+01)( -0.1625E+01, -0.2096E+00)( -0.2850E+01, -0.1838E+00)( -0.3529E-01, 0.1720E-01)( -0.4310E+01, -0.1518E+01)( ( 0.5468E+00, 0.1990E-02)( 0.6003E-01, -0.4617E-01)( 0.1761E+00, -0.1145E+01)( -0.1620E+01, -0.2151E+00)( -0.2844E+01, -0.1894E+00)( -0.3527E-01, 0.1879E-01)( -0.4263E+01, -0.1577E+01)( ( 0.5475E+00, 0.1990E-02)( 0.6065E-01, -0.4773E-01)( 0.2142E+00, -0.1174E+01)( -0.1615E+01, -0.2180E+00)( -0.2837E+01, -0.1927E+00)( -0.3525E-01, 0.2005E-01)( -0.4212E+01, -0.1613E+01)( ( 0.5483E+00, 0.1990E-02)( 0.6130E-01, -0.4893E-01)( 0.2471E+00, -0.1189E+01)( -0.1610E+01, -0.2185E+00)( -0.2831E+01, -0.1938E+00)( -0.3527E-01, 0.2115E-01)( -0.4168E+01, -0.1629E+01)( ( 0.5490E+00, 0.1990E-02)( 0.6187E-01, -0.4981E-01)( 0.2685E+00, -0.1195E+01)( -0.1608E+01, -0.2169E+00)( -0.2827E+01, -0.1929E+00)( -0.3539E-01, 0.2205E-01)( -0.4140E+01, -0.1633E+01)( ( 0.5497E+00, 0.1990E-02)( 0.6232E-01, -0.5064E-01)( 0.2759E+00, -0.1203E+01)( -0.1609E+01, -0.2150E+00)( -0.2825E+01, -0.1916E+00)( -0.3558E-01, 0.2272E-01)( -0.4131E+01, -0.1637E+01)( ( 0.5505E+00, 0.1990E-02)( 0.6288E-01, -0.5153E-01)( 0.2763E+00, -0.1222E+01)( -0.1611E+01, -0.2150E+00)( -0.2825E+01, -0.1918E+00)( -0.3579E-01, 0.2313E-01)( -0.4133E+01, -0.1658E+01)( ( 0.5512E+00, 0.1990E-02)( 0.6374E-01, -0.5232E-01)( 0.2810E+00, -0.1256E+01)( -0.1614E+01, -0.2176E+00)( -0.2825E+01, -0.1942E+00)( -0.3593E-01, 0.2322E-01)( -0.4130E+01, -0.1696E+01)( ( 0.5520E+00, 0.1990E-02)( 0.6488E-01, -0.5288E-01)( 0.2989E+00, -0.1298E+01)( -0.1616E+01, -0.2219E+00)( -0.2824E+01, -0.1982E+00)( -0.3572E-01, 0.2311E-01)( -0.4111E+01, -0.1748E+01)( ( 0.5527E+00, 0.1990E-02)( 0.6632E-01, -0.5310E-01)( 0.3350E+00, -0.1342E+01)( -0.1615E+01, -0.2269E+00)( -0.2821E+01, -0.2032E+00)( -0.3530E-01, 0.2327E-01)( -0.4070E+01, -0.1802E+01)( ( 0.5535E+00, 0.1990E-02)( 0.6807E-01, -0.5276E-01)( 0.3920E+00, -0.1380E+01)( -0.1612E+01, -0.2316E+00)( -0.2815E+01, -0.2082E+00)( -0.3528E-01, 0.2357E-01)( -0.4002E+01, -0.1849E+01)( ( 0.5542E+00, 0.1990E-02)( 0.6985E-01, -0.5157E-01)( 0.4671E+00, -0.1399E+01)( -0.1606E+01, -0.2346E+00)( -0.2807E+01, -0.2116E+00)( -0.3560E-01, 0.2323E-01)( -0.3911E+01, -0.1874E+01)( ( 0.5549E+00, 0.1990E-02)( 0.7123E-01, -0.4958E-01)( 0.5525E+00, -0.1392E+01)( -0.1599E+01, -0.2349E+00)( -0.2796E+01, -0.2124E+00)( -0.3535E-01, 0.2218E-01)( -0.3806E+01, -0.1867E+01)( ( 0.5557E+00, 0.1990E-02)( 0.7205E-01, -0.4694E-01)( 0.6392E+00, -0.1352E+01)( -0.1590E+01, -0.2308E+00)( -0.2784E+01, -0.2085E+00)( -0.3420E-01, 0.2120E-01)( -0.3697E+01, -0.1817E+01)( ( 0.5564E+00, 0.1990E-02)( 0.7194E-01, -0.4376E-01)( 0.7045E+00, -0.1275E+01)( -0.1584E+01, -0.2210E+00)( -0.2775E+01, -0.1989E+00)( -0.3263E-01, 0.2088E-01)( -0.3615E+01, -0.1717E+01)( ( 0.5572E+00, 0.1990E-02)( 0.7063E-01, -0.4063E-01)( 0.7287E+00, -0.1183E+01)( -0.1584E+01, -0.2090E+00)( -0.2771E+01, -0.1871E+00)( -0.3127E-01, 0.2110E-01)( -0.3587E+01, -0.1598E+01)( ( 0.5579E+00, 0.1990E-02)( 0.6846E-01, -0.3809E-01)( 0.7196E+00, -0.1101E+01)( -0.1589E+01, -0.1992E+00)( -0.2772E+01, -0.1773E+00)( -0.3019E-01, 0.2141E-01)( -0.3603E+01, -0.1494E+01)( ( 0.5587E+00, 0.1990E-02)( 0.6582E-01, -0.3626E-01)( 0.6911E+00, -0.1037E+01)( -0.1595E+01, -0.1926E+00)( -0.2775E+01, -0.1705E+00)( -0.2922E-01, 0.2171E-01)( -0.3643E+01, -0.1415E+01)( ( 0.5594E+00, 0.1990E-02)( 0.6297E-01, -0.3520E-01)( 0.6525E+00, -0.9931E+00)( -0.1602E+01, -0.1885E+00)( -0.2779E+01, -0.1662E+00)( -0.2828E-01, 0.2207E-01)( -0.3693E+01, -0.1361E+01)( ( 0.5601E+00, 0.1990E-02)( 0.6030E-01, -0.3486E-01)( 0.6154E+00, -0.9694E+00)( -0.1607E+01, -0.1859E+00)( -0.2780E+01, -0.1635E+00)( -0.2748E-01, 0.2255E-01)( -0.3739E+01, -0.1331E+01)( ( 0.5609E+00, 0.1990E-02)( 0.5805E-01, -0.3494E-01)( 0.5896E+00, -0.9589E+00)( -0.1611E+01, -0.1833E+00)( -0.2781E+01, -0.1609E+00)( -0.2695E-01, 0.2305E-01)( -0.3771E+01, -0.1315E+01)( ( 0.5616E+00, 0.1990E-02)( 0.5622E-01, -0.3510E-01)( 0.5796E+00, -0.9484E+00)( -0.1614E+01, -0.1791E+00)( -0.2780E+01, -0.1568E+00)( -0.2672E-01, 0.2334E-01)( -0.3785E+01, -0.1296E+01)( ( 0.5624E+00, 0.1990E-02)( 0.5459E-01, -0.3520E-01)( 0.5758E+00, -0.9262E+00)( -0.1619E+01, -0.1737E+00)( -0.2780E+01, -0.1508E+00)( -0.2653E-01, 0.2320E-01)( -0.3795E+01, -0.1263E+01)( #Te52 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kk # I1 : 11 # ISPIN : 2 IELAST : 100 # E1,E2 : 0.48884 0.56237 EFERMI : 0.52560 EFCTR 1.000000 # FERMI : 0.52560 # TK = 100.0 Kelvin = 1.990 mRyd # ALAT : 6.57058 # INTERV X,Y,Z : 20 20 20 # NACLS : 70 ( 0.4888E+00, 0.1990E-02)( -0.1352E+00, 0.8213E-01)( -0.1888E+01, 0.1359E+01)( 0.1166E+01, 0.1737E+00)( 0.2586E+01, 0.1478E+00)( 0.1521E+00, -0.3962E-01)( 0.1880E+01, 0.1723E+01)( ( 0.4896E+00, 0.1990E-02)( -0.1369E+00, 0.8233E-01)( -0.1892E+01, 0.1347E+01)( 0.1169E+01, 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0.1325E+00)( 0.2843E+01, 0.1164E+00)( 0.5542E-01, -0.4339E-02)( 0.4059E+01, 0.8797E+00)( ( 0.5393E+00, 0.1990E-02)( -0.7588E-01, 0.2776E-01)( -0.3278E+00, 0.6468E+00)( 0.1603E+01, 0.1413E+00)( 0.2845E+01, 0.1236E+00)( 0.5304E-01, -0.4508E-02)( 0.4097E+01, 0.9349E+00)( ( 0.5401E+00, 0.1990E-02)( -0.7386E-01, 0.2852E-01)( -0.2985E+00, 0.6785E+00)( 0.1605E+01, 0.1478E+00)( 0.2846E+01, 0.1289E+00)( 0.5058E-01, -0.4844E-02)( 0.4129E+01, 0.9788E+00)( ( 0.5408E+00, 0.1990E-02)( -0.7161E-01, 0.2922E-01)( -0.2655E+00, 0.7063E+00)( 0.1608E+01, 0.1527E+00)( 0.2848E+01, 0.1331E+00)( 0.4810E-01, -0.5447E-02)( 0.4167E+01, 0.1016E+01)( ( 0.5416E+00, 0.1990E-02)( -0.6912E-01, 0.3013E-01)( -0.2263E+00, 0.7377E+00)( 0.1613E+01, 0.1573E+00)( 0.2851E+01, 0.1376E+00)( 0.4571E-01, -0.6271E-02)( 0.4214E+01, 0.1056E+01)( ( 0.5423E+00, 0.1990E-02)( -0.6649E-01, 0.3146E-01)( -0.1844E+00, 0.7800E+00)( 0.1619E+01, 0.1633E+00)( 0.2854E+01, 0.1437E+00)( 0.4338E-01, -0.7220E-02)( 0.4265E+01, 0.1111E+01)( ( 0.5431E+00, 0.1990E-02)( -0.6397E-01, 0.3333E-01)( -0.1488E+00, 0.8353E+00)( 0.1624E+01, 0.1713E+00)( 0.2857E+01, 0.1513E+00)( 0.4095E-01, -0.8405E-02)( 0.4309E+01, 0.1183E+01)( ( 0.5438E+00, 0.1990E-02)( -0.6181E-01, 0.3572E-01)( -0.1256E+00, 0.8983E+00)( 0.1628E+01, 0.1808E+00)( 0.2857E+01, 0.1596E+00)( 0.3854E-01, -0.1013E-01)( 0.4337E+01, 0.1264E+01)( ( 0.5445E+00, 0.1990E-02)( -0.6023E-01, 0.3850E-01)( -0.1142E+00, 0.9644E+00)( 0.1630E+01, 0.1909E+00)( 0.2857E+01, 0.1678E+00)( 0.3660E-01, -0.1246E-01)( 0.4349E+01, 0.1349E+01)( ( 0.5453E+00, 0.1990E-02)( -0.5945E-01, 0.4147E-01)( -0.1173E+00, 0.1034E+01)( 0.1629E+01, 0.2011E+00)( 0.2854E+01, 0.1762E+00)( 0.3556E-01, -0.1503E-01)( 0.4342E+01, 0.1437E+01)( ( 0.5460E+00, 0.1990E-02)( -0.5952E-01, 0.4412E-01)( -0.1401E+00, 0.1098E+01)( 0.1625E+01, 0.2096E+00)( 0.2850E+01, 0.1838E+00)( 0.3529E-01, -0.1720E-01)( 0.4310E+01, 0.1518E+01)( ( 0.5468E+00, 0.1990E-02)( -0.6003E-01, 0.4617E-01)( -0.1761E+00, 0.1145E+01)( 0.1620E+01, 0.2151E+00)( 0.2844E+01, 0.1894E+00)( 0.3527E-01, -0.1879E-01)( 0.4263E+01, 0.1577E+01)( ( 0.5475E+00, 0.1990E-02)( -0.6065E-01, 0.4773E-01)( -0.2142E+00, 0.1174E+01)( 0.1615E+01, 0.2180E+00)( 0.2837E+01, 0.1927E+00)( 0.3525E-01, -0.2005E-01)( 0.4212E+01, 0.1613E+01)( ( 0.5483E+00, 0.1990E-02)( -0.6130E-01, 0.4893E-01)( -0.2471E+00, 0.1189E+01)( 0.1610E+01, 0.2185E+00)( 0.2831E+01, 0.1938E+00)( 0.3527E-01, -0.2115E-01)( 0.4168E+01, 0.1629E+01)( ( 0.5490E+00, 0.1990E-02)( -0.6187E-01, 0.4981E-01)( -0.2685E+00, 0.1195E+01)( 0.1608E+01, 0.2169E+00)( 0.2827E+01, 0.1929E+00)( 0.3539E-01, -0.2205E-01)( 0.4140E+01, 0.1633E+01)( ( 0.5497E+00, 0.1990E-02)( -0.6232E-01, 0.5064E-01)( -0.2759E+00, 0.1203E+01)( 0.1609E+01, 0.2150E+00)( 0.2825E+01, 0.1916E+00)( 0.3558E-01, -0.2272E-01)( 0.4131E+01, 0.1637E+01)( ( 0.5505E+00, 0.1990E-02)( -0.6288E-01, 0.5153E-01)( -0.2763E+00, 0.1222E+01)( 0.1611E+01, 0.2150E+00)( 0.2825E+01, 0.1918E+00)( 0.3579E-01, -0.2313E-01)( 0.4133E+01, 0.1658E+01)( ( 0.5512E+00, 0.1990E-02)( -0.6374E-01, 0.5232E-01)( -0.2810E+00, 0.1256E+01)( 0.1614E+01, 0.2176E+00)( 0.2825E+01, 0.1942E+00)( 0.3593E-01, -0.2322E-01)( 0.4130E+01, 0.1696E+01)( ( 0.5520E+00, 0.1990E-02)( -0.6488E-01, 0.5288E-01)( -0.2989E+00, 0.1298E+01)( 0.1616E+01, 0.2219E+00)( 0.2824E+01, 0.1982E+00)( 0.3572E-01, -0.2311E-01)( 0.4111E+01, 0.1748E+01)( ( 0.5527E+00, 0.1990E-02)( -0.6632E-01, 0.5310E-01)( -0.3350E+00, 0.1342E+01)( 0.1615E+01, 0.2269E+00)( 0.2821E+01, 0.2032E+00)( 0.3530E-01, -0.2327E-01)( 0.4070E+01, 0.1802E+01)( ( 0.5535E+00, 0.1990E-02)( -0.6807E-01, 0.5276E-01)( -0.3920E+00, 0.1380E+01)( 0.1612E+01, 0.2316E+00)( 0.2815E+01, 0.2082E+00)( 0.3528E-01, -0.2357E-01)( 0.4002E+01, 0.1849E+01)( ( 0.5542E+00, 0.1990E-02)( -0.6985E-01, 0.5157E-01)( -0.4671E+00, 0.1399E+01)( 0.1606E+01, 0.2346E+00)( 0.2807E+01, 0.2116E+00)( 0.3560E-01, -0.2323E-01)( 0.3911E+01, 0.1874E+01)( ( 0.5549E+00, 0.1990E-02)( -0.7123E-01, 0.4958E-01)( -0.5525E+00, 0.1392E+01)( 0.1599E+01, 0.2349E+00)( 0.2796E+01, 0.2124E+00)( 0.3535E-01, -0.2218E-01)( 0.3806E+01, 0.1867E+01)( ( 0.5557E+00, 0.1990E-02)( -0.7205E-01, 0.4694E-01)( -0.6392E+00, 0.1352E+01)( 0.1590E+01, 0.2308E+00)( 0.2784E+01, 0.2085E+00)( 0.3420E-01, -0.2120E-01)( 0.3697E+01, 0.1817E+01)( ( 0.5564E+00, 0.1990E-02)( -0.7194E-01, 0.4376E-01)( -0.7045E+00, 0.1275E+01)( 0.1584E+01, 0.2210E+00)( 0.2775E+01, 0.1989E+00)( 0.3263E-01, -0.2088E-01)( 0.3615E+01, 0.1717E+01)( ( 0.5572E+00, 0.1990E-02)( -0.7063E-01, 0.4063E-01)( -0.7287E+00, 0.1183E+01)( 0.1584E+01, 0.2090E+00)( 0.2771E+01, 0.1871E+00)( 0.3127E-01, -0.2110E-01)( 0.3587E+01, 0.1598E+01)( ( 0.5579E+00, 0.1990E-02)( -0.6846E-01, 0.3809E-01)( -0.7196E+00, 0.1101E+01)( 0.1589E+01, 0.1992E+00)( 0.2772E+01, 0.1773E+00)( 0.3019E-01, -0.2141E-01)( 0.3603E+01, 0.1494E+01)( ( 0.5587E+00, 0.1990E-02)( -0.6582E-01, 0.3626E-01)( -0.6911E+00, 0.1037E+01)( 0.1595E+01, 0.1926E+00)( 0.2775E+01, 0.1705E+00)( 0.2922E-01, -0.2171E-01)( 0.3643E+01, 0.1415E+01)( ( 0.5594E+00, 0.1990E-02)( -0.6297E-01, 0.3520E-01)( -0.6525E+00, 0.9931E+00)( 0.1602E+01, 0.1885E+00)( 0.2779E+01, 0.1662E+00)( 0.2828E-01, -0.2207E-01)( 0.3693E+01, 0.1361E+01)( ( 0.5601E+00, 0.1990E-02)( -0.6030E-01, 0.3486E-01)( -0.6154E+00, 0.9694E+00)( 0.1607E+01, 0.1859E+00)( 0.2780E+01, 0.1635E+00)( 0.2748E-01, -0.2255E-01)( 0.3739E+01, 0.1331E+01)( ( 0.5609E+00, 0.1990E-02)( -0.5805E-01, 0.3494E-01)( -0.5896E+00, 0.9589E+00)( 0.1611E+01, 0.1833E+00)( 0.2781E+01, 0.1609E+00)( 0.2695E-01, -0.2305E-01)( 0.3771E+01, 0.1315E+01)( ( 0.5616E+00, 0.1990E-02)( -0.5622E-01, 0.3510E-01)( -0.5796E+00, 0.9484E+00)( 0.1614E+01, 0.1791E+00)( 0.2780E+01, 0.1568E+00)( 0.2672E-01, -0.2334E-01)( 0.3785E+01, 0.1296E+01)( ( 0.5624E+00, 0.1990E-02)( -0.5459E-01, 0.3520E-01)( -0.5758E+00, 0.9262E+00)( 0.1619E+01, 0.1737E+00)( 0.2780E+01, 0.1508E+00)( 0.2653E-01, -0.2320E-01)( 0.3795E+01, 0.1263E+01)( #Te52 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kk # I1 : 12 # ISPIN : 1 IELAST : 100 # E1,E2 : 0.48884 0.56237 EFERMI : 0.52560 EFCTR 1.000000 # FERMI : 0.52560 # TK = 100.0 Kelvin = 1.990 mRyd # ALAT : 6.57058 # INTERV X,Y,Z : 20 20 20 # NACLS : 70 ( 0.4888E+00, 0.1990E-02)( 0.1346E+00, -0.9112E-01)( 0.1973E+01, -0.2372E+01)( -0.1191E+01, -0.1966E+00)( -0.2627E+01, -0.1369E+00)( -0.2209E+00, 0.1903E+00)( -0.1931E+01, -0.2607E+01)( ( 0.4896E+00, 0.1990E-02)( 0.1370E+00, -0.9063E-01)( 0.2010E+01, -0.2359E+01)( -0.1190E+01, -0.1950E+00)( -0.2627E+01, -0.1347E+00)( -0.2261E+00, 0.1896E+00)( -0.1896E+01, -0.2590E+01)( ( 0.4903E+00, 0.1990E-02)( 0.1386E+00, -0.8931E-01)( 0.2030E+01, -0.2325E+01)( -0.1191E+01, -0.1921E+00)( -0.2627E+01, -0.1319E+00)( -0.2299E+00, 0.1870E+00)( -0.1879E+01, -0.2551E+01)( ( 0.4911E+00, 0.1990E-02)( 0.1397E+00, -0.8818E-01)( 0.2039E+01, -0.2290E+01)( -0.1191E+01, -0.1889E+00)( -0.2628E+01, -0.1292E+00)( -0.2328E+00, 0.1844E+00)( -0.1873E+01, -0.2512E+01)( ( 0.4918E+00, 0.1990E-02)( 0.1411E+00, -0.8701E-01)( 0.2046E+01, -0.2255E+01)( -0.1192E+01, -0.1848E+00)( -0.2629E+01, -0.1262E+00)( -0.2359E+00, 0.1815E+00)( -0.1870E+01, -0.2472E+01)( ( 0.4925E+00, 0.1990E-02)( 0.1427E+00, -0.8526E-01)( 0.2049E+01, -0.2214E+01)( -0.1193E+01, -0.1796E+00)( -0.2631E+01, -0.1226E+00)( -0.2387E+00, 0.1778E+00)( -0.1871E+01, -0.2423E+01)( ( 0.4933E+00, 0.1990E-02)( 0.1440E+00, -0.8297E-01)( 0.2044E+01, -0.2172E+01)( -0.1196E+01, -0.1743E+00)( -0.2633E+01, -0.1190E+00)( -0.2408E+00, 0.1737E+00)( -0.1883E+01, -0.2374E+01)( ( 0.4940E+00, 0.1990E-02)( 0.1451E+00, -0.8025E-01)( 0.2038E+01, -0.2134E+01)( -0.1200E+01, -0.1698E+00)( -0.2637E+01, -0.1164E+00)( -0.2430E+00, 0.1694E+00)( -0.1897E+01, -0.2331E+01)( ( 0.4948E+00, 0.1990E-02)( 0.1458E+00, -0.7685E-01)( 0.2036E+01, -0.2090E+01)( -0.1204E+01, -0.1657E+00)( -0.2639E+01, -0.1147E+00)( -0.2449E+00, 0.1641E+00)( -0.1907E+01, -0.2283E+01)( ( 0.4955E+00, 0.1990E-02)( 0.1453E+00, -0.7316E-01)( 0.2026E+01, -0.2034E+01)( -0.1208E+01, -0.1616E+00)( -0.2641E+01, -0.1128E+00)( -0.2453E+00, 0.1577E+00)( -0.1923E+01, -0.2224E+01)( ( 0.4963E+00, 0.1990E-02)( 0.1439E+00, -0.6995E-01)( 0.2002E+01, -0.1974E+01)( -0.1212E+01, -0.1570E+00)( -0.2643E+01, -0.1101E+00)( -0.2438E+00, 0.1517E+00)( -0.1953E+01, -0.2159E+01)( ( 0.4970E+00, 0.1990E-02)( 0.1422E+00, -0.6742E-01)( 0.1957E+01, -0.1917E+01)( -0.1217E+01, -0.1522E+00)( -0.2646E+01, -0.1066E+00)( -0.2411E+00, 0.1467E+00)( -0.2005E+01, -0.2097E+01)( ( 0.4977E+00, 0.1990E-02)( 0.1403E+00, -0.6557E-01)( 0.1896E+01, -0.1880E+01)( -0.1224E+01, -0.1489E+00)( -0.2650E+01, -0.1039E+00)( -0.2375E+00, 0.1435E+00)( -0.2074E+01, -0.2055E+01)( ( 0.4985E+00, 0.1990E-02)( 0.1387E+00, -0.6436E-01)( 0.1841E+01, -0.1870E+01)( -0.1230E+01, -0.1474E+00)( -0.2654E+01, -0.1025E+00)( -0.2347E+00, 0.1422E+00)( -0.2139E+01, -0.2042E+01)( ( 0.4992E+00, 0.1990E-02)( 0.1377E+00, -0.6331E-01)( 0.1807E+01, -0.1870E+01)( -0.1234E+01, -0.1461E+00)( -0.2657E+01, -0.1014E+00)( -0.2338E+00, 0.1416E+00)( -0.2180E+01, -0.2040E+01)( ( 0.5000E+00, 0.1990E-02)( 0.1372E+00, 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0.1004E-01, -0.2721E-01)( 0.4783E+00, -0.1727E+01)( -0.1534E+01, -0.2180E+00)( -0.2834E+01, -0.1450E+00)( -0.2176E+00, 0.1159E-01)( -0.4098E+01, -0.2106E+01)( ( 0.5445E+00, 0.1990E-02)( 0.8070E-02, -0.3026E-01)( 0.4871E+00, -0.1822E+01)( -0.1535E+01, -0.2232E+00)( -0.2834E+01, -0.1511E+00)( -0.2172E+00, 0.6954E-02)( -0.4092E+01, -0.2219E+01)( ( 0.5453E+00, 0.1990E-02)( 0.7060E-02, -0.3344E-01)( 0.5129E+00, -0.1916E+01)( -0.1536E+01, -0.2297E+00)( -0.2832E+01, -0.1580E+00)( -0.2155E+00, 0.1831E-02)( -0.4064E+01, -0.2335E+01)( ( 0.5460E+00, 0.1990E-02)( 0.6988E-02, -0.3608E-01)( 0.5637E+00, -0.2003E+01)( -0.1534E+01, -0.2366E+00)( -0.2828E+01, -0.1645E+00)( -0.2128E+00, -0.2879E-02)( -0.4004E+01, -0.2443E+01)( ( 0.5468E+00, 0.1990E-02)( 0.7250E-02, -0.3780E-01)( 0.6334E+00, -0.2068E+01)( -0.1530E+01, -0.2421E+00)( -0.2822E+01, -0.1689E+00)( -0.2098E+00, -0.7117E-02)( -0.3921E+01, -0.2524E+01)( ( 0.5475E+00, 0.1990E-02)( 0.7301E-02, -0.3883E-01)( 0.7103E+00, -0.2109E+01)( -0.1525E+01, -0.2453E+00)( -0.2815E+01, -0.1705E+00)( -0.2067E+00, -0.1148E-01)( -0.3828E+01, -0.2575E+01)( ( 0.5483E+00, 0.1990E-02)( 0.7013E-02, -0.3950E-01)( 0.7862E+00, -0.2125E+01)( -0.1519E+01, -0.2457E+00)( -0.2809E+01, -0.1697E+00)( -0.2028E+00, -0.1604E-01)( -0.3738E+01, -0.2596E+01)( ( 0.5490E+00, 0.1990E-02)( 0.6334E-02, -0.4002E-01)( 0.8469E+00, -0.2116E+01)( -0.1516E+01, -0.2437E+00)( -0.2805E+01, -0.1672E+00)( -0.1979E+00, -0.2027E-01)( -0.3666E+01, -0.2587E+01)( ( 0.5497E+00, 0.1990E-02)( 0.5300E-02, -0.4070E-01)( 0.8788E+00, -0.2101E+01)( -0.1516E+01, -0.2414E+00)( -0.2803E+01, -0.1645E+00)( -0.1922E+00, -0.2373E-01)( -0.3627E+01, -0.2571E+01)( ( 0.5505E+00, 0.1990E-02)( 0.4178E-02, -0.4172E-01)( 0.8879E+00, -0.2102E+01)( -0.1519E+01, -0.2413E+00)( -0.2803E+01, -0.1633E+00)( -0.1859E+00, -0.2598E-01)( -0.3616E+01, -0.2574E+01)( ( 0.5512E+00, 0.1990E-02)( 0.3223E-02, -0.4305E-01)( 0.8945E+00, -0.2129E+01)( -0.1521E+01, -0.2444E+00)( -0.2804E+01, -0.1645E+00)( -0.1799E+00, -0.2685E-01)( -0.3607E+01, -0.2608E+01)( ( 0.5520E+00, 0.1990E-02)( 0.2603E-02, -0.4460E-01)( 0.9160E+00, -0.2180E+01)( -0.1521E+01, -0.2499E+00)( -0.2804E+01, -0.1679E+00)( -0.1747E+00, -0.2677E-01)( -0.3580E+01, -0.2669E+01)( ( 0.5527E+00, 0.1990E-02)( 0.2495E-02, -0.4623E-01)( 0.9670E+00, -0.2245E+01)( -0.1517E+01, -0.2553E+00)( -0.2800E+01, -0.1723E+00)( -0.1705E+00, -0.2685E-01)( -0.3518E+01, -0.2746E+01)( ( 0.5535E+00, 0.1990E-02)( 0.3088E-02, -0.4766E-01)( 0.1061E+01, -0.2305E+01)( -0.1511E+01, -0.2592E+00)( -0.2794E+01, -0.1760E+00)( -0.1660E+00, -0.2724E-01)( -0.3407E+01, -0.2815E+01)( ( 0.5542E+00, 0.1990E-02)( 0.4219E-02, -0.4836E-01)( 0.1189E+01, -0.2331E+01)( -0.1502E+01, -0.2607E+00)( -0.2785E+01, -0.1770E+00)( -0.1611E+00, -0.2673E-01)( -0.3255E+01, -0.2844E+01)( ( 0.5549E+00, 0.1990E-02)( 0.5409E-02, -0.4823E-01)( 0.1331E+01, -0.2313E+01)( -0.1493E+01, -0.2594E+00)( -0.2775E+01, -0.1744E+00)( -0.1572E+00, -0.2508E-01)( -0.3088E+01, -0.2820E+01)( ( 0.5557E+00, 0.1990E-02)( 0.6477E-02, -0.4734E-01)( 0.1472E+01, -0.2245E+01)( -0.1481E+01, -0.2532E+00)( -0.2765E+01, -0.1675E+00)( -0.1551E+00, -0.2360E-01)( -0.2923E+01, -0.2737E+01)( ( 0.5564E+00, 0.1990E-02)( 0.7053E-02, -0.4560E-01)( 0.1582E+01, -0.2125E+01)( -0.1473E+01, -0.2398E+00)( -0.2758E+01, -0.1559E+00)( -0.1538E+00, -0.2388E-01)( -0.2795E+01, -0.2591E+01)( ( 0.5572E+00, 0.1990E-02)( 0.6694E-02, -0.4343E-01)( 0.1634E+01, -0.1984E+01)( -0.1472E+01, -0.2234E+00)( -0.2756E+01, -0.1424E+00)( -0.1512E+00, -0.2553E-01)( -0.2739E+01, -0.2418E+01)( ( 0.5579E+00, 0.1990E-02)( 0.5476E-02, -0.4137E-01)( 0.1638E+01, -0.1855E+01)( -0.1479E+01, -0.2099E+00)( -0.2760E+01, -0.1308E+00)( -0.1472E+00, -0.2683E-01)( -0.2742E+01, -0.2264E+01)( ( 0.5587E+00, 0.1990E-02)( 0.3684E-02, -0.3965E-01)( 0.1615E+01, -0.1752E+01)( -0.1488E+01, -0.2011E+00)( -0.2766E+01, -0.1222E+00)( -0.1424E+00, -0.2706E-01)( -0.2777E+01, -0.2142E+01)( ( 0.5594E+00, 0.1990E-02)( 0.1531E-02, -0.3840E-01)( 0.1581E+01, -0.1677E+01)( -0.1497E+01, -0.1965E+00)( -0.2772E+01, -0.1165E+00)( -0.1376E+00, -0.2612E-01)( -0.2825E+01, -0.2055E+01)( ( 0.5601E+00, 0.1990E-02)( -0.6553E-03, -0.3762E-01)( 0.1553E+01, -0.1625E+01)( -0.1505E+01, -0.1952E+00)( -0.2778E+01, -0.1131E+00)( -0.1332E+00, -0.2395E-01)( -0.2865E+01, -0.1995E+01)( ( 0.5609E+00, 0.1990E-02)( -0.2658E-02, -0.3708E-01)( 0.1539E+01, -0.1581E+01)( -0.1510E+01, -0.1951E+00)( -0.2783E+01, -0.1108E+00)( -0.1303E+00, -0.2089E-01)( -0.2887E+01, -0.1945E+01)( ( 0.5616E+00, 0.1990E-02)( -0.4491E-02, -0.3648E-01)( 0.1537E+01, -0.1528E+01)( -0.1512E+01, -0.1932E+00)( -0.2787E+01, -0.1083E+00)( -0.1291E+00, -0.1813E-01)( -0.2896E+01, -0.1884E+01)( ( 0.5624E+00, 0.1990E-02)( -0.6465E-02, -0.3569E-01)( 0.1526E+01, -0.1459E+01)( -0.1515E+01, -0.1885E+00)( -0.2791E+01, -0.1052E+00)( -0.1289E+00, -0.1685E-01)( -0.2915E+01, -0.1805E+01)( #Te52 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kk # I1 : 12 # ISPIN : 2 IELAST : 100 # E1,E2 : 0.48884 0.56237 EFERMI : 0.52560 EFCTR 1.000000 # FERMI : 0.52560 # TK = 100.0 Kelvin = 1.990 mRyd # ALAT : 6.57058 # INTERV X,Y,Z : 20 20 20 # NACLS : 70 ( 0.4888E+00, 0.1990E-02)( -0.1346E+00, 0.9112E-01)( -0.1973E+01, 0.2372E+01)( 0.1191E+01, 0.1966E+00)( 0.2627E+01, 0.1369E+00)( 0.2209E+00, -0.1903E+00)( 0.1931E+01, 0.2607E+01)( ( 0.4896E+00, 0.1990E-02)( -0.1370E+00, 0.9063E-01)( -0.2010E+01, 0.2359E+01)( 0.1190E+01, 0.1950E+00)( 0.2627E+01, 0.1347E+00)( 0.2261E+00, -0.1896E+00)( 0.1896E+01, 0.2590E+01)( ( 0.4903E+00, 0.1990E-02)( -0.1386E+00, 0.8931E-01)( -0.2030E+01, 0.2325E+01)( 0.1191E+01, 0.1921E+00)( 0.2627E+01, 0.1319E+00)( 0.2299E+00, -0.1870E+00)( 0.1879E+01, 0.2551E+01)( ( 0.4911E+00, 0.1990E-02)( -0.1397E+00, 0.8818E-01)( -0.2039E+01, 0.2290E+01)( 0.1191E+01, 0.1889E+00)( 0.2628E+01, 0.1292E+00)( 0.2328E+00, -0.1844E+00)( 0.1873E+01, 0.2512E+01)( ( 0.4918E+00, 0.1990E-02)( -0.1411E+00, 0.8701E-01)( -0.2046E+01, 0.2255E+01)( 0.1192E+01, 0.1848E+00)( 0.2629E+01, 0.1262E+00)( 0.2359E+00, -0.1815E+00)( 0.1870E+01, 0.2472E+01)( ( 0.4925E+00, 0.1990E-02)( -0.1427E+00, 0.8526E-01)( -0.2049E+01, 0.2214E+01)( 0.1193E+01, 0.1796E+00)( 0.2631E+01, 0.1226E+00)( 0.2387E+00, -0.1778E+00)( 0.1871E+01, 0.2423E+01)( ( 0.4933E+00, 0.1990E-02)( -0.1440E+00, 0.8297E-01)( -0.2044E+01, 0.2172E+01)( 0.1196E+01, 0.1743E+00)( 0.2633E+01, 0.1190E+00)( 0.2408E+00, -0.1737E+00)( 0.1883E+01, 0.2374E+01)( ( 0.4940E+00, 0.1990E-02)( -0.1451E+00, 0.8025E-01)( -0.2038E+01, 0.2134E+01)( 0.1200E+01, 0.1698E+00)( 0.2637E+01, 0.1164E+00)( 0.2430E+00, -0.1694E+00)( 0.1897E+01, 0.2331E+01)( ( 0.4948E+00, 0.1990E-02)( -0.1458E+00, 0.7685E-01)( -0.2036E+01, 0.2090E+01)( 0.1204E+01, 0.1657E+00)( 0.2639E+01, 0.1147E+00)( 0.2449E+00, -0.1641E+00)( 0.1907E+01, 0.2283E+01)( ( 0.4955E+00, 0.1990E-02)( -0.1453E+00, 0.7316E-01)( -0.2026E+01, 0.2034E+01)( 0.1208E+01, 0.1616E+00)( 0.2641E+01, 0.1128E+00)( 0.2453E+00, -0.1577E+00)( 0.1923E+01, 0.2224E+01)( ( 0.4963E+00, 0.1990E-02)( -0.1439E+00, 0.6995E-01)( -0.2002E+01, 0.1974E+01)( 0.1212E+01, 0.1570E+00)( 0.2643E+01, 0.1101E+00)( 0.2438E+00, -0.1517E+00)( 0.1953E+01, 0.2159E+01)( ( 0.4970E+00, 0.1990E-02)( -0.1422E+00, 0.6742E-01)( -0.1957E+01, 0.1917E+01)( 0.1217E+01, 0.1522E+00)( 0.2646E+01, 0.1066E+00)( 0.2411E+00, -0.1467E+00)( 0.2005E+01, 0.2097E+01)( ( 0.4977E+00, 0.1990E-02)( -0.1403E+00, 0.6557E-01)( -0.1896E+01, 0.1880E+01)( 0.1224E+01, 0.1489E+00)( 0.2650E+01, 0.1039E+00)( 0.2375E+00, -0.1435E+00)( 0.2074E+01, 0.2055E+01)( ( 0.4985E+00, 0.1990E-02)( -0.1387E+00, 0.6436E-01)( -0.1841E+01, 0.1870E+01)( 0.1230E+01, 0.1474E+00)( 0.2654E+01, 0.1025E+00)( 0.2347E+00, -0.1422E+00)( 0.2139E+01, 0.2042E+01)( ( 0.4992E+00, 0.1990E-02)( -0.1377E+00, 0.6331E-01)( -0.1807E+01, 0.1870E+01)( 0.1234E+01, 0.1461E+00)( 0.2657E+01, 0.1014E+00)( 0.2338E+00, -0.1416E+00)( 0.2180E+01, 0.2040E+01)( ( 0.5000E+00, 0.1990E-02)( -0.1372E+00, 0.6189E-01)( -0.1788E+01, 0.1860E+01)( 0.1237E+01, 0.1432E+00)( 0.2659E+01, 0.9961E-01)( 0.2341E+00, -0.1399E+00)( 0.2204E+01, 0.2025E+01)( ( 0.5007E+00, 0.1990E-02)( -0.1367E+00, 0.5991E-01)( -0.1768E+01, 0.1835E+01)( 0.1240E+01, 0.1389E+00)( 0.2662E+01, 0.9709E-01)( 0.2345E+00, -0.1369E+00)( 0.2232E+01, 0.1994E+01)( ( 0.5015E+00, 0.1990E-02)( -0.1358E+00, 0.5753E-01)( -0.1733E+01, 0.1803E+01)( 0.1246E+01, 0.1343E+00)( 0.2666E+01, 0.9471E-01)( 0.2338E+00, -0.1331E+00)( 0.2277E+01, 0.1957E+01)( ( 0.5022E+00, 0.1990E-02)( -0.1342E+00, 0.5514E-01)( -0.1685E+01, 0.1782E+01)( 0.1253E+01, 0.1307E+00)( 0.2671E+01, 0.9335E-01)( 0.2319E+00, -0.1294E+00)( 0.2336E+01, 0.1932E+01)( ( 0.5029E+00, 0.1990E-02)( -0.1323E+00, 0.5312E-01)( -0.1639E+01, 0.1777E+01)( 0.1261E+01, 0.1287E+00)( 0.2675E+01, 0.9323E-01)( 0.2294E+00, -0.1267E+00)( 0.2393E+01, 0.1926E+01)( ( 0.5037E+00, 0.1990E-02)( -0.1302E+00, 0.5152E-01)( -0.1603E+01, 0.1777E+01)( 0.1267E+01, 0.1278E+00)( 0.2678E+01, 0.9340E-01)( 0.2269E+00, -0.1245E+00)( 0.2439E+01, 0.1925E+01)( ( 0.5044E+00, 0.1990E-02)( -0.1282E+00, 0.5029E-01)( -0.1571E+01, 0.1774E+01)( 0.1273E+01, 0.1270E+00)( 0.2680E+01, 0.9286E-01)( 0.2243E+00, -0.1230E+00)( 0.2479E+01, 0.1921E+01)( ( 0.5052E+00, 0.1990E-02)( -0.1263E+00, 0.4920E-01)( -0.1537E+01, 0.1768E+01)( 0.1278E+01, 0.1260E+00)( 0.2683E+01, 0.9163E-01)( 0.2219E+00, -0.1220E+00)( 0.2520E+01, 0.1913E+01)( ( 0.5059E+00, 0.1990E-02)( -0.1246E+00, 0.4816E-01)( -0.1498E+01, 0.1767E+01)( 0.1284E+01, 0.1249E+00)( 0.2686E+01, 0.9039E-01)( 0.2198E+00, -0.1216E+00)( 0.2567E+01, 0.1909E+01)( ( 0.5067E+00, 0.1990E-02)( -0.1229E+00, 0.4720E-01)( -0.1460E+01, 0.1772E+01)( 0.1289E+01, 0.1237E+00)( 0.2689E+01, 0.8930E-01)( 0.2183E+00, -0.1214E+00)( 0.2614E+01, 0.1911E+01)( ( 0.5074E+00, 0.1990E-02)( -0.1212E+00, 0.4627E-01)( -0.1422E+01, 0.1779E+01)( 0.1295E+01, 0.1222E+00)( 0.2693E+01, 0.8809E-01)( 0.2170E+00, -0.1210E+00)( 0.2662E+01, 0.1915E+01)( ( 0.5081E+00, 0.1990E-02)( -0.1194E+00, 0.4559E-01)( -0.1382E+01, 0.1796E+01)( 0.1302E+01, 0.1212E+00)( 0.2697E+01, 0.8738E-01)( 0.2156E+00, -0.1209E+00)( 0.2714E+01, 0.1929E+01)( 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0.1990E-02)( -0.5300E-02, 0.4070E-01)( -0.8788E+00, 0.2101E+01)( 0.1516E+01, 0.2414E+00)( 0.2803E+01, 0.1645E+00)( 0.1922E+00, 0.2373E-01)( 0.3627E+01, 0.2571E+01)( ( 0.5505E+00, 0.1990E-02)( -0.4178E-02, 0.4172E-01)( -0.8879E+00, 0.2102E+01)( 0.1519E+01, 0.2413E+00)( 0.2803E+01, 0.1633E+00)( 0.1859E+00, 0.2598E-01)( 0.3616E+01, 0.2574E+01)( ( 0.5512E+00, 0.1990E-02)( -0.3223E-02, 0.4305E-01)( -0.8945E+00, 0.2129E+01)( 0.1521E+01, 0.2444E+00)( 0.2804E+01, 0.1645E+00)( 0.1799E+00, 0.2685E-01)( 0.3607E+01, 0.2608E+01)( ( 0.5520E+00, 0.1990E-02)( -0.2603E-02, 0.4460E-01)( -0.9160E+00, 0.2180E+01)( 0.1521E+01, 0.2499E+00)( 0.2804E+01, 0.1679E+00)( 0.1747E+00, 0.2677E-01)( 0.3580E+01, 0.2669E+01)( ( 0.5527E+00, 0.1990E-02)( -0.2495E-02, 0.4623E-01)( -0.9670E+00, 0.2245E+01)( 0.1517E+01, 0.2553E+00)( 0.2800E+01, 0.1723E+00)( 0.1705E+00, 0.2685E-01)( 0.3518E+01, 0.2746E+01)( ( 0.5535E+00, 0.1990E-02)( -0.3088E-02, 0.4766E-01)( -0.1061E+01, 0.2305E+01)( 0.1511E+01, 0.2592E+00)( 0.2794E+01, 0.1760E+00)( 0.1660E+00, 0.2724E-01)( 0.3407E+01, 0.2815E+01)( ( 0.5542E+00, 0.1990E-02)( -0.4219E-02, 0.4836E-01)( -0.1189E+01, 0.2331E+01)( 0.1502E+01, 0.2607E+00)( 0.2785E+01, 0.1770E+00)( 0.1611E+00, 0.2673E-01)( 0.3255E+01, 0.2844E+01)( ( 0.5549E+00, 0.1990E-02)( -0.5409E-02, 0.4823E-01)( -0.1331E+01, 0.2313E+01)( 0.1493E+01, 0.2594E+00)( 0.2775E+01, 0.1744E+00)( 0.1572E+00, 0.2508E-01)( 0.3088E+01, 0.2820E+01)( ( 0.5557E+00, 0.1990E-02)( -0.6477E-02, 0.4734E-01)( -0.1472E+01, 0.2245E+01)( 0.1481E+01, 0.2532E+00)( 0.2765E+01, 0.1675E+00)( 0.1551E+00, 0.2360E-01)( 0.2923E+01, 0.2737E+01)( ( 0.5564E+00, 0.1990E-02)( -0.7053E-02, 0.4560E-01)( -0.1582E+01, 0.2125E+01)( 0.1473E+01, 0.2398E+00)( 0.2758E+01, 0.1559E+00)( 0.1538E+00, 0.2388E-01)( 0.2795E+01, 0.2591E+01)( ( 0.5572E+00, 0.1990E-02)( -0.6694E-02, 0.4343E-01)( -0.1634E+01, 0.1984E+01)( 0.1472E+01, 0.2234E+00)( 0.2756E+01, 0.1424E+00)( 0.1512E+00, 0.2553E-01)( 0.2739E+01, 0.2418E+01)( ( 0.5579E+00, 0.1990E-02)( -0.5476E-02, 0.4137E-01)( -0.1638E+01, 0.1855E+01)( 0.1479E+01, 0.2099E+00)( 0.2760E+01, 0.1308E+00)( 0.1472E+00, 0.2683E-01)( 0.2742E+01, 0.2264E+01)( ( 0.5587E+00, 0.1990E-02)( -0.3684E-02, 0.3965E-01)( -0.1615E+01, 0.1752E+01)( 0.1488E+01, 0.2011E+00)( 0.2766E+01, 0.1222E+00)( 0.1424E+00, 0.2706E-01)( 0.2777E+01, 0.2142E+01)( ( 0.5594E+00, 0.1990E-02)( -0.1531E-02, 0.3840E-01)( -0.1581E+01, 0.1677E+01)( 0.1497E+01, 0.1965E+00)( 0.2772E+01, 0.1165E+00)( 0.1376E+00, 0.2612E-01)( 0.2825E+01, 0.2055E+01)( ( 0.5601E+00, 0.1990E-02)( 0.6553E-03, 0.3762E-01)( -0.1553E+01, 0.1625E+01)( 0.1505E+01, 0.1952E+00)( 0.2778E+01, 0.1131E+00)( 0.1332E+00, 0.2395E-01)( 0.2865E+01, 0.1995E+01)( ( 0.5609E+00, 0.1990E-02)( 0.2658E-02, 0.3708E-01)( -0.1539E+01, 0.1581E+01)( 0.1510E+01, 0.1951E+00)( 0.2783E+01, 0.1108E+00)( 0.1303E+00, 0.2089E-01)( 0.2887E+01, 0.1945E+01)( ( 0.5616E+00, 0.1990E-02)( 0.4491E-02, 0.3648E-01)( -0.1537E+01, 0.1528E+01)( 0.1512E+01, 0.1932E+00)( 0.2787E+01, 0.1083E+00)( 0.1291E+00, 0.1813E-01)( 0.2896E+01, 0.1884E+01)( ( 0.5624E+00, 0.1990E-02)( 0.6465E-02, 0.3569E-01)( -0.1526E+01, 0.1459E+01)( 0.1515E+01, 0.1885E+00)( 0.2791E+01, 0.1052E+00)( 0.1289E+00, 0.1685E-01)( 0.2915E+01, 0.1805E+01)( #Te52 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kk # I1 : 13 # ISPIN : 1 IELAST : 100 # E1,E2 : 0.48884 0.56237 EFERMI : 0.52560 EFCTR 1.000000 # FERMI : 0.52560 # TK = 100.0 Kelvin = 1.990 mRyd # ALAT : 6.57058 # INTERV X,Y,Z : 20 20 20 # NACLS : 70 ( 0.4888E+00, 0.1990E-02)( 0.1416E+00, -0.7956E-01)( 0.1960E+01, -0.1292E+01)( -0.1115E+01, -0.1569E+00)( -0.2523E+01, -0.1336E+00)( -0.1289E+00, 0.2630E-01)( -0.1666E+01, -0.1636E+01)( ( 0.4896E+00, 0.1990E-02)( 0.1437E+00, -0.7979E-01)( 0.1957E+01, -0.1270E+01)( -0.1119E+01, -0.1533E+00)( -0.2525E+01, -0.1309E+00)( -0.1265E+00, 0.2483E-01)( -0.1670E+01, -0.1609E+01)( ( 0.4903E+00, 0.1990E-02)( 0.1455E+00, -0.7890E-01)( 0.1946E+01, -0.1244E+01)( -0.1123E+01, -0.1493E+00)( -0.2527E+01, -0.1279E+00)( -0.1242E+00, 0.2327E-01)( -0.1683E+01, -0.1576E+01)( ( 0.4911E+00, 0.1990E-02)( 0.1467E+00, -0.7757E-01)( 0.1932E+01, -0.1220E+01)( -0.1127E+01, -0.1452E+00)( -0.2530E+01, -0.1248E+00)( -0.1217E+00, 0.2163E-01)( -0.1700E+01, -0.1546E+01)( ( 0.4918E+00, 0.1990E-02)( 0.1476E+00, -0.7605E-01)( 0.1921E+01, -0.1197E+01)( -0.1131E+01, -0.1404E+00)( -0.2532E+01, -0.1214E+00)( -0.1190E+00, 0.2007E-01)( -0.1714E+01, -0.1514E+01)( ( 0.4925E+00, 0.1990E-02)( 0.1482E+00, -0.7435E-01)( 0.1909E+01, -0.1168E+01)( -0.1137E+01, -0.1352E+00)( -0.2535E+01, -0.1175E+00)( -0.1160E+00, 0.1882E-01)( -0.1731E+01, -0.1476E+01)( ( 0.4933E+00, 0.1990E-02)( 0.1485E+00, -0.7250E-01)( 0.1892E+01, -0.1141E+01)( -0.1143E+01, -0.1303E+00)( -0.2539E+01, -0.1138E+00)( -0.1130E+00, 0.1797E-01)( -0.1755E+01, -0.1439E+01)( ( 0.4940E+00, 0.1990E-02)( 0.1485E+00, -0.7060E-01)( 0.1877E+01, -0.1115E+01)( -0.1151E+01, -0.1268E+00)( -0.2544E+01, -0.1112E+00)( -0.1102E+00, 0.1747E-01)( -0.1780E+01, -0.1406E+01)( ( 0.4948E+00, 0.1990E-02)( 0.1483E+00, -0.6846E-01)( 0.1864E+01, -0.1084E+01)( -0.1157E+01, -0.1246E+00)( -0.2548E+01, -0.1097E+00)( -0.1075E+00, 0.1723E-01)( -0.1801E+01, -0.1370E+01)( ( 0.4955E+00, 0.1990E-02)( 0.1475E+00, -0.6630E-01)( 0.1844E+01, -0.1046E+01)( -0.1163E+01, -0.1227E+00)( -0.2552E+01, -0.1084E+00)( -0.1052E+00, 0.1717E-01)( -0.1829E+01, -0.1327E+01)( ( 0.4963E+00, 0.1990E-02)( 0.1463E+00, -0.6450E-01)( 0.1813E+01, -0.1011E+01)( -0.1168E+01, -0.1201E+00)( -0.2555E+01, -0.1065E+00)( -0.1033E+00, 0.1702E-01)( -0.1866E+01, -0.1285E+01)( ( 0.4970E+00, 0.1990E-02)( 0.1449E+00, -0.6300E-01)( 0.1775E+01, -0.9820E+00)( -0.1173E+01, -0.1166E+00)( -0.2558E+01, -0.1039E+00)( -0.1013E+00, 0.1662E-01)( -0.1912E+01, -0.1249E+01)( ( 0.4977E+00, 0.1990E-02)( 0.1434E+00, -0.6183E-01)( 0.1735E+01, -0.9638E+00)( -0.1180E+01, -0.1136E+00)( -0.2562E+01, -0.1016E+00)( -0.9925E-01, 0.1621E-01)( -0.1963E+01, -0.1225E+01)( ( 0.4985E+00, 0.1990E-02)( 0.1420E+00, -0.6115E-01)( 0.1701E+01, -0.9558E+00)( -0.1186E+01, -0.1117E+00)( -0.2566E+01, -0.1002E+00)( -0.9714E-01, 0.1600E-01)( -0.2007E+01, -0.1213E+01)( ( 0.4992E+00, 0.1990E-02)( 0.1411E+00, -0.6070E-01)( 0.1677E+01, -0.9500E+00)( -0.1192E+01, -0.1101E+00)( -0.2569E+01, -0.9881E-01)( -0.9518E-01, 0.1594E-01)( -0.2038E+01, -0.1204E+01)( ( 0.5000E+00, 0.1990E-02)( 0.1406E+00, -0.6001E-01)( 0.1660E+01, -0.9378E+00)( -0.1197E+01, -0.1074E+00)( -0.2571E+01, -0.9662E-01)( -0.9341E-01, 0.1585E-01)( -0.2061E+01, -0.1186E+01)( ( 0.5007E+00, 0.1990E-02)( 0.1401E+00, -0.5883E-01)( 0.1643E+01, -0.9169E+00)( -0.1202E+01, -0.1038E+00)( -0.2575E+01, -0.9372E-01)( -0.9169E-01, 0.1566E-01)( -0.2086E+01, -0.1158E+01)( ( 0.5015E+00, 0.1990E-02)( 0.1394E+00, -0.5721E-01)( 0.1618E+01, -0.8913E+00)( -0.1209E+01, -0.1005E+00)( -0.2580E+01, -0.9102E-01)( -0.8993E-01, 0.1543E-01)( -0.2122E+01, -0.1125E+01)( ( 0.5022E+00, 0.1990E-02)( 0.1381E+00, -0.5551E-01)( 0.1585E+01, -0.8685E+00)( -0.1217E+01, -0.9838E-01)( -0.2585E+01, -0.8938E-01)( -0.8812E-01, 0.1524E-01)( -0.2168E+01, -0.1097E+01)( ( 0.5029E+00, 0.1990E-02)( 0.1363E+00, -0.5406E-01)( 0.1549E+01, -0.8525E+00)( -0.1225E+01, -0.9753E-01)( -0.2590E+01, -0.8892E-01)( -0.8631E-01, 0.1514E-01)( -0.2216E+01, -0.1078E+01)( ( 0.5037E+00, 0.1990E-02)( 0.1343E+00, -0.5302E-01)( 0.1513E+01, -0.8413E+00)( -0.1231E+01, -0.9730E-01)( -0.2594E+01, -0.8895E-01)( -0.8454E-01, 0.1508E-01)( -0.2263E+01, -0.1066E+01)( ( 0.5044E+00, 0.1990E-02)( 0.1323E+00, -0.5246E-01)( 0.1480E+01, -0.8341E+00)( -0.1237E+01, -0.9683E-01)( -0.2598E+01, -0.8866E-01)( -0.8279E-01, 0.1505E-01)( -0.2306E+01, -0.1057E+01)( ( 0.5052E+00, 0.1990E-02)( 0.1305E+00, -0.5223E-01)( 0.1448E+01, -0.8285E+00)( -0.1243E+01, -0.9593E-01)( -0.2601E+01, -0.8794E-01)( -0.8103E-01, 0.1507E-01)( -0.2346E+01, -0.1049E+01)( ( 0.5059E+00, 0.1990E-02)( 0.1289E+00, -0.5213E-01)( 0.1418E+01, -0.8241E+00)( -0.1249E+01, -0.9494E-01)( -0.2605E+01, -0.8719E-01)( -0.7930E-01, 0.1516E-01)( -0.2386E+01, -0.1043E+01)( ( 0.5067E+00, 0.1990E-02)( 0.1277E+00, -0.5205E-01)( 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-0.2731E+01, -0.1889E+00)( -0.1592E-01, 0.5022E-01)( -0.3761E+01, -0.1844E+01)( ( 0.5549E+00, 0.1990E-02)( 0.8160E-01, -0.8681E-01)( 0.5397E+00, -0.1410E+01)( -0.1535E+01, -0.1963E+00)( -0.2721E+01, -0.1890E+00)( -0.1834E-01, 0.4831E-01)( -0.3653E+01, -0.1834E+01)( ( 0.5557E+00, 0.1990E-02)( 0.8526E-01, -0.8374E-01)( 0.6280E+00, -0.1364E+01)( -0.1529E+01, -0.1927E+00)( -0.2710E+01, -0.1847E+00)( -0.1940E-01, 0.4593E-01)( -0.3546E+01, -0.1779E+01)( ( 0.5564E+00, 0.1990E-02)( 0.8781E-01, -0.7921E-01)( 0.6931E+00, -0.1283E+01)( -0.1526E+01, -0.1847E+00)( -0.2702E+01, -0.1754E+00)( -0.1949E-01, 0.4385E-01)( -0.3467E+01, -0.1678E+01)( ( 0.5572E+00, 0.1990E-02)( 0.8846E-01, -0.7422E-01)( 0.7170E+00, -0.1186E+01)( -0.1527E+01, -0.1752E+00)( -0.2700E+01, -0.1642E+00)( -0.1921E-01, 0.4216E-01)( -0.3441E+01, -0.1558E+01)( ( 0.5579E+00, 0.1990E-02)( 0.8759E-01, -0.6983E-01)( 0.7049E+00, -0.1100E+01)( -0.1533E+01, -0.1676E+00)( -0.2701E+01, -0.1550E+00)( -0.1870E-01, 0.4056E-01)( -0.3461E+01, -0.1452E+01)( ( 0.5587E+00, 0.1990E-02)( 0.8587E-01, -0.6634E-01)( 0.6712E+00, -0.1034E+01)( -0.1540E+01, -0.1630E+00)( -0.2705E+01, -0.1485E+00)( -0.1774E-01, 0.3903E-01)( -0.3505E+01, -0.1373E+01)( ( 0.5594E+00, 0.1990E-02)( 0.8369E-01, -0.6382E-01)( 0.6278E+00, -0.9913E+00)( -0.1547E+01, -0.1606E+00)( -0.2708E+01, -0.1442E+00)( -0.1636E-01, 0.3787E-01)( -0.3560E+01, -0.1322E+01)( ( 0.5601E+00, 0.1990E-02)( 0.8155E-01, -0.6232E-01)( 0.5876E+00, -0.9704E+00)( -0.1553E+01, -0.1598E+00)( -0.2710E+01, -0.1413E+00)( -0.1483E-01, 0.3720E-01)( -0.3609E+01, -0.1297E+01)( ( 0.5609E+00, 0.1990E-02)( 0.8001E-01, -0.6149E-01)( 0.5607E+00, -0.9631E+00)( -0.1557E+01, -0.1592E+00)( -0.2712E+01, -0.1385E+00)( -0.1337E-01, 0.3696E-01)( -0.3641E+01, -0.1285E+01)( ( 0.5616E+00, 0.1990E-02)( 0.7916E-01, -0.6060E-01)( 0.5510E+00, -0.9548E+00)( -0.1560E+01, -0.1570E+00)( -0.2713E+01, -0.1348E+00)( -0.1220E-01, 0.3695E-01)( -0.3654E+01, -0.1270E+01)( ( 0.5624E+00, 0.1990E-02)( 0.7839E-01, -0.5926E-01)( 0.5467E+00, -0.9331E+00)( -0.1563E+01, -0.1529E+00)( -0.2715E+01, -0.1304E+00)( -0.1121E-01, 0.3687E-01)( -0.3664E+01, -0.1239E+01)( #Te52 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kk # I1 : 13 # ISPIN : 2 IELAST : 100 # E1,E2 : 0.48884 0.56237 EFERMI : 0.52560 EFCTR 1.000000 # FERMI : 0.52560 # TK = 100.0 Kelvin = 1.990 mRyd # ALAT : 6.57058 # INTERV X,Y,Z : 20 20 20 # NACLS : 70 ( 0.4888E+00, 0.1990E-02)( -0.1416E+00, 0.7956E-01)( -0.1960E+01, 0.1292E+01)( 0.1115E+01, 0.1569E+00)( 0.2523E+01, 0.1336E+00)( 0.1289E+00, -0.2630E-01)( 0.1666E+01, 0.1636E+01)( ( 0.4896E+00, 0.1990E-02)( -0.1437E+00, 0.7979E-01)( -0.1957E+01, 0.1270E+01)( 0.1119E+01, 0.1533E+00)( 0.2525E+01, 0.1309E+00)( 0.1265E+00, -0.2483E-01)( 0.1670E+01, 0.1609E+01)( ( 0.4903E+00, 0.1990E-02)( -0.1455E+00, 0.7890E-01)( -0.1946E+01, 0.1244E+01)( 0.1123E+01, 0.1493E+00)( 0.2527E+01, 0.1279E+00)( 0.1242E+00, -0.2327E-01)( 0.1683E+01, 0.1576E+01)( ( 0.4911E+00, 0.1990E-02)( -0.1467E+00, 0.7757E-01)( -0.1932E+01, 0.1220E+01)( 0.1127E+01, 0.1452E+00)( 0.2530E+01, 0.1248E+00)( 0.1217E+00, -0.2163E-01)( 0.1700E+01, 0.1546E+01)( ( 0.4918E+00, 0.1990E-02)( -0.1476E+00, 0.7605E-01)( -0.1921E+01, 0.1197E+01)( 0.1131E+01, 0.1404E+00)( 0.2532E+01, 0.1214E+00)( 0.1190E+00, -0.2007E-01)( 0.1714E+01, 0.1514E+01)( ( 0.4925E+00, 0.1990E-02)( -0.1482E+00, 0.7435E-01)( -0.1909E+01, 0.1168E+01)( 0.1137E+01, 0.1352E+00)( 0.2535E+01, 0.1175E+00)( 0.1160E+00, -0.1882E-01)( 0.1731E+01, 0.1476E+01)( ( 0.4933E+00, 0.1990E-02)( -0.1485E+00, 0.7250E-01)( -0.1892E+01, 0.1141E+01)( 0.1143E+01, 0.1303E+00)( 0.2539E+01, 0.1138E+00)( 0.1130E+00, -0.1797E-01)( 0.1755E+01, 0.1439E+01)( ( 0.4940E+00, 0.1990E-02)( -0.1485E+00, 0.7060E-01)( -0.1877E+01, 0.1115E+01)( 0.1151E+01, 0.1268E+00)( 0.2544E+01, 0.1112E+00)( 0.1102E+00, -0.1747E-01)( 0.1780E+01, 0.1406E+01)( ( 0.4948E+00, 0.1990E-02)( -0.1483E+00, 0.6846E-01)( -0.1864E+01, 0.1084E+01)( 0.1157E+01, 0.1246E+00)( 0.2548E+01, 0.1097E+00)( 0.1075E+00, -0.1723E-01)( 0.1801E+01, 0.1370E+01)( ( 0.4955E+00, 0.1990E-02)( -0.1475E+00, 0.6630E-01)( -0.1844E+01, 0.1046E+01)( 0.1163E+01, 0.1227E+00)( 0.2552E+01, 0.1084E+00)( 0.1052E+00, -0.1717E-01)( 0.1829E+01, 0.1327E+01)( ( 0.4963E+00, 0.1990E-02)( -0.1463E+00, 0.6450E-01)( -0.1813E+01, 0.1011E+01)( 0.1168E+01, 0.1201E+00)( 0.2555E+01, 0.1065E+00)( 0.1033E+00, -0.1702E-01)( 0.1866E+01, 0.1285E+01)( ( 0.4970E+00, 0.1990E-02)( -0.1449E+00, 0.6300E-01)( -0.1775E+01, 0.9820E+00)( 0.1173E+01, 0.1166E+00)( 0.2558E+01, 0.1039E+00)( 0.1013E+00, -0.1662E-01)( 0.1912E+01, 0.1249E+01)( ( 0.4977E+00, 0.1990E-02)( -0.1434E+00, 0.6183E-01)( -0.1735E+01, 0.9638E+00)( 0.1180E+01, 0.1136E+00)( 0.2562E+01, 0.1016E+00)( 0.9925E-01, -0.1621E-01)( 0.1963E+01, 0.1225E+01)( ( 0.4985E+00, 0.1990E-02)( -0.1420E+00, 0.6115E-01)( -0.1701E+01, 0.9558E+00)( 0.1186E+01, 0.1117E+00)( 0.2566E+01, 0.1002E+00)( 0.9714E-01, -0.1600E-01)( 0.2007E+01, 0.1213E+01)( ( 0.4992E+00, 0.1990E-02)( -0.1411E+00, 0.6070E-01)( -0.1677E+01, 0.9500E+00)( 0.1192E+01, 0.1101E+00)( 0.2569E+01, 0.9881E-01)( 0.9518E-01, -0.1594E-01)( 0.2038E+01, 0.1204E+01)( ( 0.5000E+00, 0.1990E-02)( -0.1406E+00, 0.6001E-01)( -0.1660E+01, 0.9378E+00)( 0.1197E+01, 0.1074E+00)( 0.2571E+01, 0.9662E-01)( 0.9341E-01, -0.1585E-01)( 0.2061E+01, 0.1186E+01)( ( 0.5007E+00, 0.1990E-02)( -0.1401E+00, 0.5883E-01)( -0.1643E+01, 0.9169E+00)( 0.1202E+01, 0.1038E+00)( 0.2575E+01, 0.9372E-01)( 0.9169E-01, -0.1566E-01)( 0.2086E+01, 0.1158E+01)( ( 0.5015E+00, 0.1990E-02)( -0.1394E+00, 0.5721E-01)( -0.1618E+01, 0.8913E+00)( 0.1209E+01, 0.1005E+00)( 0.2580E+01, 0.9102E-01)( 0.8993E-01, -0.1543E-01)( 0.2122E+01, 0.1125E+01)( ( 0.5022E+00, 0.1990E-02)( -0.1381E+00, 0.5551E-01)( -0.1585E+01, 0.8685E+00)( 0.1217E+01, 0.9838E-01)( 0.2585E+01, 0.8938E-01)( 0.8812E-01, -0.1524E-01)( 0.2168E+01, 0.1097E+01)( ( 0.5029E+00, 0.1990E-02)( -0.1363E+00, 0.5406E-01)( -0.1549E+01, 0.8525E+00)( 0.1225E+01, 0.9753E-01)( 0.2590E+01, 0.8892E-01)( 0.8631E-01, -0.1514E-01)( 0.2216E+01, 0.1078E+01)( ( 0.5037E+00, 0.1990E-02)( -0.1343E+00, 0.5302E-01)( -0.1513E+01, 0.8413E+00)( 0.1231E+01, 0.9730E-01)( 0.2594E+01, 0.8895E-01)( 0.8454E-01, -0.1508E-01)( 0.2263E+01, 0.1066E+01)( ( 0.5044E+00, 0.1990E-02)( -0.1323E+00, 0.5246E-01)( -0.1480E+01, 0.8341E+00)( 0.1237E+01, 0.9683E-01)( 0.2598E+01, 0.8866E-01)( 0.8279E-01, -0.1505E-01)( 0.2306E+01, 0.1057E+01)( ( 0.5052E+00, 0.1990E-02)( -0.1305E+00, 0.5223E-01)( -0.1448E+01, 0.8285E+00)( 0.1243E+01, 0.9593E-01)( 0.2601E+01, 0.8794E-01)( 0.8103E-01, -0.1507E-01)( 0.2346E+01, 0.1049E+01)( ( 0.5059E+00, 0.1990E-02)( -0.1289E+00, 0.5213E-01)( -0.1418E+01, 0.8241E+00)( 0.1249E+01, 0.9494E-01)( 0.2605E+01, 0.8719E-01)( 0.7930E-01, -0.1516E-01)( 0.2386E+01, 0.1043E+01)( ( 0.5067E+00, 0.1990E-02)( -0.1277E+00, 0.5205E-01)( -0.1389E+01, 0.8212E+00)( 0.1255E+01, 0.9386E-01)( 0.2609E+01, 0.8643E-01)( 0.7759E-01, -0.1532E-01)( 0.2424E+01, 0.1038E+01)( ( 0.5074E+00, 0.1990E-02)( -0.1265E+00, 0.5179E-01)( -0.1360E+01, 0.8183E+00)( 0.1261E+01, 0.9257E-01)( 0.2613E+01, 0.8546E-01)( 0.7589E-01, -0.1554E-01)( 0.2463E+01, 0.1033E+01)( ( 0.5081E+00, 0.1990E-02)( -0.1251E+00, 0.5156E-01)( -0.1331E+01, 0.8187E+00)( 0.1268E+01, 0.9188E-01)( 0.2618E+01, 0.8496E-01)( 0.7420E-01, -0.1587E-01)( 0.2504E+01, 0.1031E+01)( ( 0.5089E+00, 0.1990E-02)( -0.1239E+00, 0.5152E-01)( -0.1305E+01, 0.8236E+00)( 0.1276E+01, 0.9265E-01)( 0.2623E+01, 0.8576E-01)( 0.7261E-01, -0.1638E-01)( 0.2541E+01, 0.1037E+01)( ( 0.5096E+00, 0.1990E-02)( -0.1228E+00, 0.5149E-01)( -0.1286E+01, 0.8285E+00)( 0.1282E+01, 0.9460E-01)( 0.2627E+01, 0.8759E-01)( 0.7122E-01, -0.1699E-01)( 0.2571E+01, 0.1045E+01)( ( 0.5104E+00, 0.1990E-02)( -0.1219E+00, 0.5142E-01)( -0.1269E+01, 0.8311E+00)( 0.1287E+01, 0.9679E-01)( 0.2629E+01, 0.8961E-01)( 0.7003E-01, -0.1760E-01)( 0.2595E+01, 0.1051E+01)( ( 0.5111E+00, 0.1990E-02)( -0.1211E+00, 0.5134E-01)( -0.1256E+01, 0.8314E+00)( 0.1290E+01, 0.9804E-01)( 0.2631E+01, 0.9094E-01)( 0.6906E-01, -0.1817E-01)( 0.2613E+01, 0.1054E+01)( ( 0.5119E+00, 0.1990E-02)( -0.1206E+00, 0.5096E-01)( -0.1244E+01, 0.8264E+00)( 0.1292E+01, 0.9745E-01)( 0.2632E+01, 0.9085E-01)( 0.6829E-01, -0.1854E-01)( 0.2628E+01, 0.1047E+01)( ( 0.5126E+00, 0.1990E-02)( -0.1199E+00, 0.5016E-01)( -0.1228E+01, 0.8161E+00)( 0.1296E+01, 0.9544E-01)( 0.2634E+01, 0.8961E-01)( 0.6750E-01, -0.1861E-01)( 0.2649E+01, 0.1033E+01)( ( 0.5133E+00, 0.1990E-02)( -0.1187E+00, 0.4926E-01)( -0.1207E+01, 0.8043E+00)( 0.1301E+01, 0.9311E-01)( 0.2637E+01, 0.8827E-01)( 0.6651E-01, -0.1852E-01)( 0.2679E+01, 0.1016E+01)( ( 0.5141E+00, 0.1990E-02)( -0.1172E+00, 0.4860E-01)( -0.1179E+01, 0.7960E+00)( 0.1307E+01, 0.9148E-01)( 0.2641E+01, 0.8771E-01)( 0.6528E-01, -0.1846E-01)( 0.2717E+01, 0.1005E+01)( ( 0.5148E+00, 0.1990E-02)( -0.1157E+00, 0.4828E-01)( -0.1150E+01, 0.7940E+00)( 0.1314E+01, 0.9087E-01)( 0.2645E+01, 0.8808E-01)( 0.6391E-01, -0.1859E-01)( 0.2757E+01, 0.1003E+01)( ( 0.5156E+00, 0.1990E-02)( -0.1143E+00, 0.4807E-01)( -0.1122E+01, 0.7970E+00)( 0.1321E+01, 0.9115E-01)( 0.2649E+01, 0.8906E-01)( 0.6252E-01, -0.1893E-01)( 0.2795E+01, 0.1006E+01)( ( 0.5163E+00, 0.1990E-02)( -0.1129E+00, 0.4794E-01)( -0.1096E+01, 0.8049E+00)( 0.1327E+01, 0.9211E-01)( 0.2652E+01, 0.9050E-01)( 0.6121E-01, -0.1951E-01)( 0.2831E+01, 0.1016E+01)( ( 0.5171E+00, 0.1990E-02)( -0.1116E+00, 0.4796E-01)( -0.1075E+01, 0.8170E+00)( 0.1332E+01, 0.9341E-01)( 0.2655E+01, 0.9223E-01)( 0.6014E-01, -0.2027E-01)( 0.2861E+01, 0.1030E+01)( ( 0.5178E+00, 0.1990E-02)( -0.1104E+00, 0.4811E-01)( -0.1059E+01, 0.8306E+00)( 0.1338E+01, 0.9497E-01)( 0.2657E+01, 0.9418E-01)( 0.5936E-01, -0.2105E-01)( 0.2884E+01, 0.1047E+01)( ( 0.5185E+00, 0.1990E-02)( -0.1093E+00, 0.4835E-01)( -0.1049E+01, 0.8445E+00)( 0.1342E+01, 0.9693E-01)( 0.2658E+01, 0.9634E-01)( 0.5878E-01, -0.2174E-01)( 0.2901E+01, 0.1064E+01)( ( 0.5193E+00, 0.1990E-02)( -0.1084E+00, 0.4869E-01)( -0.1046E+01, 0.8575E+00)( 0.1345E+01, 0.9875E-01)( 0.2658E+01, 0.9813E-01)( 0.5834E-01, -0.2236E-01)( 0.2908E+01, 0.1081E+01)( ( 0.5200E+00, 0.1990E-02)( -0.1079E+00, 0.4899E-01)( -0.1049E+01, 0.8666E+00)( 0.1347E+01, 0.9953E-01)( 0.2657E+01, 0.9868E-01)( 0.5807E-01, -0.2290E-01)( 0.2905E+01, 0.1091E+01)( ( 0.5208E+00, 0.1990E-02)( -0.1077E+00, 0.4902E-01)( -0.1058E+01, 0.8681E+00)( 0.1350E+01, 0.9878E-01)( 0.2656E+01, 0.9756E-01)( 0.5797E-01, -0.2331E-01)( 0.2898E+01, 0.1090E+01)( ( 0.5215E+00, 0.1990E-02)( -0.1076E+00, 0.4872E-01)( -0.1067E+01, 0.8617E+00)( 0.1352E+01, 0.9687E-01)( 0.2656E+01, 0.9506E-01)( 0.5803E-01, -0.2355E-01)( 0.2892E+01, 0.1079E+01)( ( 0.5223E+00, 0.1990E-02)( -0.1075E+00, 0.4805E-01)( -0.1076E+01, 0.8480E+00)( 0.1356E+01, 0.9452E-01)( 0.2657E+01, 0.9181E-01)( 0.5824E-01, -0.2354E-01)( 0.2887E+01, 0.1059E+01)( ( 0.5230E+00, 0.1990E-02)( -0.1074E+00, 0.4685E-01)( -0.1082E+01, 0.8249E+00)( 0.1361E+01, 0.9223E-01)( 0.2659E+01, 0.8828E-01)( 0.5851E-01, -0.2317E-01)( 0.2888E+01, 0.1029E+01)( ( 0.5237E+00, 0.1990E-02)( -0.1066E+00, 0.4525E-01)( -0.1079E+01, 0.7949E+00)( 0.1367E+01, 0.9028E-01)( 0.2662E+01, 0.8496E-01)( 0.5864E-01, -0.2243E-01)( 0.2901E+01, 0.9929E+00)( ( 0.5245E+00, 0.1990E-02)( -0.1052E+00, 0.4377E-01)( -0.1066E+01, 0.7657E+00)( 0.1372E+01, 0.8878E-01)( 0.2666E+01, 0.8222E-01)( 0.5852E-01, -0.2147E-01)( 0.2925E+01, 0.9590E+00)( ( 0.5252E+00, 0.1990E-02)( -0.1036E+00, 0.4276E-01)( -0.1048E+01, 0.7412E+00)( 0.1378E+01, 0.8750E-01)( 0.2670E+01, 0.8012E-01)( 0.5817E-01, -0.2040E-01)( 0.2955E+01, 0.9312E+00)( ( 0.5260E+00, 0.1990E-02)( -0.1020E+00, 0.4212E-01)( -0.1030E+01, 0.7209E+00)( 0.1384E+01, 0.8645E-01)( 0.2675E+01, 0.7875E-01)( 0.5764E-01, -0.1926E-01)( 0.2985E+01, 0.9090E+00)( ( 0.5267E+00, 0.1990E-02)( -0.1008E+00, 0.4146E-01)( -0.1014E+01, 0.7000E+00)( 0.1391E+01, 0.8557E-01)( 0.2680E+01, 0.7801E-01)( 0.5691E-01, -0.1801E-01)( 0.3012E+01, 0.8871E+00)( ( 0.5275E+00, 0.1990E-02)( -0.9962E-01, 0.4047E-01)( -0.9972E+00, 0.6738E+00)( 0.1397E+01, 0.8463E-01)( 0.2684E+01, 0.7749E-01)( 0.5588E-01, -0.1671E-01)( 0.3040E+01, 0.8597E+00)( ( 0.5282E+00, 0.1990E-02)( -0.9813E-01, 0.3927E-01)( -0.9735E+00, 0.6442E+00)( 0.1403E+01, 0.8367E-01)( 0.2688E+01, 0.7696E-01)( 0.5455E-01, -0.1557E-01)( 0.3075E+01, 0.8285E+00)( ( 0.5289E+00, 0.1990E-02)( -0.9635E-01, 0.3812E-01)( -0.9429E+00, 0.6166E+00)( 0.1410E+01, 0.8295E-01)( 0.2693E+01, 0.7654E-01)( 0.5317E-01, -0.1467E-01)( 0.3117E+01, 0.7995E+00)( ( 0.5297E+00, 0.1990E-02)( -0.9441E-01, 0.3707E-01)( -0.9088E+00, 0.5917E+00)( 0.1417E+01, 0.8245E-01)( 0.2698E+01, 0.7623E-01)( 0.5190E-01, -0.1380E-01)( 0.3164E+01, 0.7737E+00)( ( 0.5304E+00, 0.1990E-02)( -0.9236E-01, 0.3602E-01)( -0.8712E+00, 0.5683E+00)( 0.1425E+01, 0.8225E-01)( 0.2703E+01, 0.7610E-01)( 0.5061E-01, -0.1275E-01)( 0.3215E+01, 0.7499E+00)( ( 0.5312E+00, 0.1990E-02)( -0.9003E-01, 0.3490E-01)( -0.8285E+00, 0.5468E+00)( 0.1433E+01, 0.8257E-01)( 0.2708E+01, 0.7638E-01)( 0.4905E-01, -0.1154E-01)( 0.3271E+01, 0.7292E+00)( ( 0.5319E+00, 0.1990E-02)( -0.8732E-01, 0.3392E-01)( -0.7808E+00, 0.5303E+00)( 0.1441E+01, 0.8360E-01)( 0.2713E+01, 0.7735E-01)( 0.4713E-01, -0.1038E-01)( 0.3333E+01, 0.7148E+00)( ( 0.5327E+00, 0.1990E-02)( -0.8432E-01, 0.3328E-01)( -0.7309E+00, 0.5200E+00)( 0.1448E+01, 0.8508E-01)( 0.2718E+01, 0.7882E-01)( 0.4496E-01, -0.9433E-02)( 0.3397E+01, 0.7078E+00)( ( 0.5334E+00, 0.1990E-02)( -0.8121E-01, 0.3297E-01)( -0.6809E+00, 0.5153E+00)( 0.1456E+01, 0.8653E-01)( 0.2723E+01, 0.8039E-01)( 0.4265E-01, -0.8694E-02)( 0.3459E+01, 0.7064E+00)( ( 0.5341E+00, 0.1990E-02)( -0.7808E-01, 0.3292E-01)( -0.6321E+00, 0.5139E+00)( 0.1463E+01, 0.8779E-01)( 0.2728E+01, 0.8181E-01)( 0.4022E-01, -0.8151E-02)( 0.3521E+01, 0.7082E+00)( ( 0.5349E+00, 0.1990E-02)( -0.7490E-01, 0.3303E-01)( -0.5828E+00, 0.5135E+00)( 0.1471E+01, 0.8897E-01)( 0.2733E+01, 0.8300E-01)( 0.3771E-01, -0.7819E-02)( 0.3584E+01, 0.7107E+00)( ( 0.5356E+00, 0.1990E-02)( -0.7153E-01, 0.3331E-01)( -0.5294E+00, 0.5151E+00)( 0.1480E+01, 0.9069E-01)( 0.2738E+01, 0.8430E-01)( 0.3517E-01, -0.7679E-02)( 0.3653E+01, 0.7158E+00)( ( 0.5364E+00, 0.1990E-02)( -0.6786E-01, 0.3396E-01)( -0.4704E+00, 0.5235E+00)( 0.1490E+01, 0.9400E-01)( 0.2745E+01, 0.8670E-01)( 0.3260E-01, -0.7694E-02)( 0.3730E+01, 0.7305E+00)( ( 0.5371E+00, 0.1990E-02)( -0.6411E-01, 0.3526E-01)( -0.4102E+00, 0.5439E+00)( 0.1500E+01, 0.9967E-01)( 0.2752E+01, 0.9118E-01)( 0.2998E-01, -0.7877E-02)( 0.3808E+01, 0.7621E+00)( ( 0.5379E+00, 0.1990E-02)( -0.6063E-01, 0.3719E-01)( -0.3559E+00, 0.5757E+00)( 0.1508E+01, 0.1072E+00)( 0.2758E+01, 0.9754E-01)( 0.2731E-01, -0.8274E-02)( 0.3877E+01, 0.8094E+00)( ( 0.5386E+00, 0.1990E-02)( -0.5768E-01, 0.3949E-01)( -0.3122E+00, 0.6136E+00)( 0.1514E+01, 0.1154E+00)( 0.2761E+01, 0.1046E+00)( 0.2468E-01, -0.8883E-02)( 0.3930E+01, 0.8642E+00)( ( 0.5393E+00, 0.1990E-02)( -0.5521E-01, 0.4170E-01)( -0.2786E+00, 0.6502E+00)( 0.1517E+01, 0.1225E+00)( 0.2763E+01, 0.1109E+00)( 0.2209E-01, -0.9619E-02)( 0.3968E+01, 0.9156E+00)( ( 0.5401E+00, 0.1990E-02)( -0.5276E-01, 0.4362E-01)( -0.2485E+00, 0.6806E+00)( 0.1519E+01, 0.1278E+00)( 0.2763E+01, 0.1154E+00)( 0.1945E-01, -0.1049E-01)( 0.4001E+01, 0.9569E+00)( ( 0.5408E+00, 0.1990E-02)( -0.4988E-01, 0.4553E-01)( -0.2142E+00, 0.7080E+00)( 0.1522E+01, 0.1315E+00)( 0.2765E+01, 0.1190E+00)( 0.1674E-01, -0.1161E-01)( 0.4040E+01, 0.9925E+00)( ( 0.5416E+00, 0.1990E-02)( -0.4647E-01, 0.4798E-01)( -0.1735E+00, 0.7399E+00)( 0.1527E+01, 0.1349E+00)( 0.2767E+01, 0.1228E+00)( 0.1408E-01, -0.1303E-01)( 0.4088E+01, 0.1033E+01)( ( 0.5423E+00, 0.1990E-02)( -0.4286E-01, 0.5145E-01)( -0.1303E+00, 0.7834E+00)( 0.1532E+01, 0.1394E+00)( 0.2770E+01, 0.1278E+00)( 0.1150E-01, -0.1469E-01)( 0.4141E+01, 0.1087E+01)( ( 0.5431E+00, 0.1990E-02)( -0.3958E-01, 0.5616E-01)( -0.9348E-01, 0.8407E+00)( 0.1537E+01, 0.1454E+00)( 0.2773E+01, 0.1341E+00)( 0.8963E-02, -0.1662E-01)( 0.4185E+01, 0.1160E+01)( ( 0.5438E+00, 0.1990E-02)( -0.3715E-01, 0.6206E-01)( -0.6945E-01, 0.9062E+00)( 0.1541E+01, 0.1524E+00)( 0.2773E+01, 0.1409E+00)( 0.6499E-02, -0.1896E-01)( 0.4214E+01, 0.1243E+01)( ( 0.5445E+00, 0.1990E-02)( -0.3609E-01, 0.6901E-01)( -0.5734E-01, 0.9753E+00)( 0.1543E+01, 0.1597E+00)( 0.2773E+01, 0.1475E+00)( 0.4355E-02, -0.2180E-01)( 0.4227E+01, 0.1330E+01)( ( 0.5453E+00, 0.1990E-02)( -0.3726E-01, 0.7657E-01)( -0.6026E-01, 0.1049E+01)( 0.1544E+01, 0.1672E+00)( 0.2771E+01, 0.1542E+00)( 0.2798E-02, -0.2495E-01)( 0.4221E+01, 0.1422E+01)( ( 0.5460E+00, 0.1990E-02)( -0.4106E-01, 0.8323E-01)( -0.8422E-01, 0.1118E+01)( 0.1543E+01, 0.1741E+00)( 0.2768E+01, 0.1605E+00)( 0.1800E-02, -0.2808E-01)( 0.4188E+01, 0.1508E+01)( ( 0.5468E+00, 0.1990E-02)( -0.4634E-01, 0.8774E-01)( -0.1238E+00, 0.1171E+01)( 0.1540E+01, 0.1791E+00)( 0.2764E+01, 0.1655E+00)( 0.1128E-02, -0.3116E-01)( 0.4135E+01, 0.1572E+01)( ( 0.5475E+00, 0.1990E-02)( -0.5180E-01, 0.9019E-01)( -0.1680E+00, 0.1205E+01)( 0.1537E+01, 0.1820E+00)( 0.2759E+01, 0.1688E+00)( 0.8106E-03, -0.3432E-01)( 0.4077E+01, 0.1612E+01)( ( 0.5483E+00, 0.1990E-02)( -0.5693E-01, 0.9109E-01)( -0.2087E+00, 0.1222E+01)( 0.1535E+01, 0.1827E+00)( 0.2754E+01, 0.1702E+00)( 0.1058E-02, -0.3750E-01)( 0.4024E+01, 0.1628E+01)( ( 0.5490E+00, 0.1990E-02)( -0.6134E-01, 0.9064E-01)( -0.2382E+00, 0.1226E+01)( 0.1533E+01, 0.1816E+00)( 0.2751E+01, 0.1699E+00)( 0.1867E-02, -0.4042E-01)( 0.3986E+01, 0.1628E+01)( ( 0.5497E+00, 0.1990E-02)( -0.6455E-01, 0.8938E-01)( -0.2518E+00, 0.1229E+01)( 0.1535E+01, 0.1800E+00)( 0.2749E+01, 0.1693E+00)( 0.3056E-02, -0.4298E-01)( 0.3970E+01, 0.1625E+01)( ( 0.5505E+00, 0.1990E-02)( -0.6653E-01, 0.8814E-01)( -0.2546E+00, 0.1243E+01)( 0.1538E+01, 0.1797E+00)( 0.2749E+01, 0.1700E+00)( 0.4567E-02, -0.4517E-01)( 0.3970E+01, 0.1635E+01)( ( 0.5512E+00, 0.1990E-02)( -0.6780E-01, 0.8754E-01)( -0.2580E+00, 0.1271E+01)( 0.1541E+01, 0.1815E+00)( 0.2749E+01, 0.1724E+00)( 0.6306E-02, -0.4690E-01)( 0.3971E+01, 0.1666E+01)( ( 0.5520E+00, 0.1990E-02)( -0.6906E-01, 0.8770E-01)( -0.2727E+00, 0.1312E+01)( 0.1544E+01, 0.1848E+00)( 0.2748E+01, 0.1763E+00)( 0.8017E-02, -0.4826E-01)( 0.3958E+01, 0.1713E+01)( ( 0.5527E+00, 0.1990E-02)( -0.7093E-01, 0.8839E-01)( -0.3066E+00, 0.1360E+01)( 0.1545E+01, 0.1890E+00)( 0.2745E+01, 0.1811E+00)( 0.9915E-02, -0.4965E-01)( 0.3922E+01, 0.1768E+01)( ( 0.5535E+00, 0.1990E-02)( -0.7387E-01, 0.8899E-01)( -0.3668E+00, 0.1402E+01)( 0.1544E+01, 0.1932E+00)( 0.2739E+01, 0.1858E+00)( 0.1268E-01, -0.5067E-01)( 0.3855E+01, 0.1819E+01)( ( 0.5542E+00, 0.1990E-02)( -0.7769E-01, 0.8855E-01)( -0.4489E+00, 0.1421E+01)( 0.1540E+01, 0.1959E+00)( 0.2731E+01, 0.1889E+00)( 0.1592E-01, -0.5022E-01)( 0.3761E+01, 0.1844E+01)( ( 0.5549E+00, 0.1990E-02)( -0.8160E-01, 0.8681E-01)( -0.5397E+00, 0.1410E+01)( 0.1535E+01, 0.1963E+00)( 0.2721E+01, 0.1890E+00)( 0.1834E-01, -0.4831E-01)( 0.3653E+01, 0.1834E+01)( ( 0.5557E+00, 0.1990E-02)( -0.8526E-01, 0.8374E-01)( -0.6280E+00, 0.1364E+01)( 0.1529E+01, 0.1927E+00)( 0.2710E+01, 0.1847E+00)( 0.1940E-01, -0.4593E-01)( 0.3546E+01, 0.1779E+01)( ( 0.5564E+00, 0.1990E-02)( -0.8781E-01, 0.7921E-01)( -0.6931E+00, 0.1283E+01)( 0.1526E+01, 0.1847E+00)( 0.2702E+01, 0.1754E+00)( 0.1949E-01, -0.4385E-01)( 0.3467E+01, 0.1678E+01)( ( 0.5572E+00, 0.1990E-02)( -0.8846E-01, 0.7422E-01)( -0.7170E+00, 0.1186E+01)( 0.1527E+01, 0.1752E+00)( 0.2700E+01, 0.1642E+00)( 0.1921E-01, -0.4216E-01)( 0.3441E+01, 0.1558E+01)( ( 0.5579E+00, 0.1990E-02)( -0.8759E-01, 0.6983E-01)( -0.7049E+00, 0.1100E+01)( 0.1533E+01, 0.1676E+00)( 0.2701E+01, 0.1550E+00)( 0.1870E-01, -0.4056E-01)( 0.3461E+01, 0.1452E+01)( ( 0.5587E+00, 0.1990E-02)( -0.8587E-01, 0.6634E-01)( -0.6712E+00, 0.1034E+01)( 0.1540E+01, 0.1630E+00)( 0.2705E+01, 0.1485E+00)( 0.1774E-01, -0.3903E-01)( 0.3505E+01, 0.1373E+01)( ( 0.5594E+00, 0.1990E-02)( -0.8369E-01, 0.6382E-01)( -0.6278E+00, 0.9913E+00)( 0.1547E+01, 0.1606E+00)( 0.2708E+01, 0.1442E+00)( 0.1636E-01, -0.3787E-01)( 0.3560E+01, 0.1322E+01)( ( 0.5601E+00, 0.1990E-02)( -0.8155E-01, 0.6232E-01)( -0.5876E+00, 0.9704E+00)( 0.1553E+01, 0.1598E+00)( 0.2710E+01, 0.1413E+00)( 0.1483E-01, -0.3720E-01)( 0.3609E+01, 0.1297E+01)( ( 0.5609E+00, 0.1990E-02)( -0.8001E-01, 0.6149E-01)( -0.5607E+00, 0.9631E+00)( 0.1557E+01, 0.1592E+00)( 0.2712E+01, 0.1385E+00)( 0.1337E-01, -0.3696E-01)( 0.3641E+01, 0.1285E+01)( ( 0.5616E+00, 0.1990E-02)( -0.7916E-01, 0.6060E-01)( -0.5510E+00, 0.9548E+00)( 0.1560E+01, 0.1570E+00)( 0.2713E+01, 0.1348E+00)( 0.1220E-01, -0.3695E-01)( 0.3654E+01, 0.1270E+01)( ( 0.5624E+00, 0.1990E-02)( -0.7839E-01, 0.5926E-01)( -0.5467E+00, 0.9331E+00)( 0.1563E+01, 0.1529E+00)( 0.2715E+01, 0.1304E+00)( 0.1121E-01, -0.3687E-01)( 0.3664E+01, 0.1239E+01)( #Te52 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kk # I1 : 14 # ISPIN : 1 IELAST : 100 # E1,E2 : 0.48884 0.56237 EFERMI : 0.52560 EFCTR 1.000000 # FERMI : 0.52560 # TK = 100.0 Kelvin = 1.990 mRyd # ALAT : 6.57058 # INTERV X,Y,Z : 20 20 20 # NACLS : 70 ( 0.4888E+00, 0.1990E-02)( 0.1393E+00, -0.9042E-01)( 0.1888E+01, -0.2491E+01)( -0.1197E+01, -0.2003E+00)( -0.2638E+01, -0.1390E+00)( -0.2035E+00, 0.1907E+00)( -0.2011E+01, -0.2730E+01)( ( 0.4896E+00, 0.1990E-02)( 0.1410E+00, -0.8942E-01)( 0.1933E+01, -0.2478E+01)( -0.1196E+01, -0.1983E+00)( -0.2637E+01, -0.1367E+00)( -0.2088E+00, 0.1894E+00)( -0.1969E+01, -0.2713E+01)( ( 0.4903E+00, 0.1990E-02)( 0.1418E+00, -0.8788E-01)( 0.1958E+01, -0.2444E+01)( -0.1196E+01, -0.1952E+00)( -0.2638E+01, -0.1339E+00)( -0.2124E+00, 0.1867E+00)( -0.1948E+01, -0.2674E+01)( ( 0.4911E+00, 0.1990E-02)( 0.1424E+00, -0.8658E-01)( 0.1969E+01, -0.2413E+01)( -0.1197E+01, -0.1920E+00)( -0.2639E+01, -0.1314E+00)( -0.2151E+00, 0.1843E+00)( -0.1940E+01, -0.2638E+01)( ( 0.4918E+00, 0.1990E-02)( 0.1432E+00, -0.8519E-01)( 0.1980E+01, -0.2381E+01)( -0.1198E+01, -0.1881E+00)( -0.2640E+01, -0.1286E+00)( -0.2181E+00, 0.1818E+00)( -0.1933E+01, -0.2601E+01)( ( 0.4925E+00, 0.1990E-02)( 0.1439E+00, -0.8332E-01)( 0.1987E+01, -0.2344E+01)( -0.1200E+01, -0.1833E+00)( -0.2642E+01, -0.1251E+00)( -0.2209E+00, 0.1784E+00)( -0.1931E+01, -0.2557E+01)( ( 0.4933E+00, 0.1990E-02)( 0.1443E+00, -0.8127E-01)( 0.1984E+01, -0.2308E+01)( -0.1203E+01, -0.1786E+00)( -0.2644E+01, -0.1218E+00)( -0.2229E+00, 0.1749E+00)( -0.1941E+01, -0.2515E+01)( ( 0.4940E+00, 0.1990E-02)( 0.1446E+00, -0.7919E-01)( 0.1984E+01, -0.2279E+01)( -0.1206E+01, -0.1749E+00)( -0.2647E+01, -0.1195E+00)( -0.2250E+00, 0.1714E+00)( -0.1950E+01, -0.2481E+01)( ( 0.4948E+00, 0.1990E-02)( 0.1447E+00, -0.7669E-01)( 0.1991E+01, -0.2244E+01)( -0.1210E+01, -0.1715E+00)( -0.2650E+01, -0.1180E+00)( -0.2273E+00, 0.1671E+00)( -0.1950E+01, -0.2443E+01)( ( 0.4955E+00, 0.1990E-02)( 0.1442E+00, -0.7389E-01)( 0.1996E+01, -0.2194E+01)( -0.1213E+01, -0.1676E+00)( -0.2652E+01, -0.1164E+00)( -0.2283E+00, 0.1616E+00)( -0.1953E+01, -0.2391E+01)( ( 0.4963E+00, 0.1990E-02)( 0.1431E+00, -0.7134E-01)( 0.1986E+01, -0.2135E+01)( -0.1216E+01, -0.1630E+00)( -0.2653E+01, -0.1138E+00)( -0.2278E+00, 0.1561E+00)( -0.1968E+01, -0.2327E+01)( ( 0.4970E+00, 0.1990E-02)( 0.1416E+00, -0.6924E-01)( 0.1954E+01, -0.2075E+01)( -0.1221E+01, -0.1581E+00)( -0.2656E+01, -0.1105E+00)( -0.2259E+00, 0.1516E+00)( -0.2006E+01, -0.2262E+01)( ( 0.4977E+00, 0.1990E-02)( 0.1401E+00, -0.6767E-01)( 0.1905E+01, -0.2034E+01)( -0.1227E+01, -0.1547E+00)( -0.2659E+01, -0.1080E+00)( -0.2234E+00, 0.1488E+00)( -0.2065E+01, -0.2216E+01)( ( 0.4985E+00, 0.1990E-02)( 0.1389E+00, -0.6654E-01)( 0.1858E+01, -0.2018E+01)( -0.1232E+01, -0.1531E+00)( -0.2663E+01, -0.1067E+00)( -0.2217E+00, 0.1475E+00)( -0.2120E+01, -0.2197E+01)( ( 0.4992E+00, 0.1990E-02)( 0.1383E+00, -0.6537E-01)( 0.1830E+01, -0.2012E+01)( -0.1236E+01, -0.1518E+00)( -0.2665E+01, -0.1056E+00)( -0.2218E+00, 0.1465E+00)( -0.2155E+01, -0.2188E+01)( ( 0.5000E+00, 0.1990E-02)( 0.1380E+00, -0.6369E-01)( 0.1816E+01, -0.1996E+01)( -0.1239E+01, -0.1489E+00)( -0.2667E+01, -0.1037E+00)( -0.2230E+00, 0.1443E+00)( -0.2175E+01, -0.2168E+01)( ( 0.5007E+00, 0.1990E-02)( 0.1374E+00, -0.6141E-01)( 0.1800E+01, -0.1965E+01)( -0.1242E+01, -0.1446E+00)( -0.2669E+01, -0.1008E+00)( -0.2240E+00, 0.1406E+00)( -0.2198E+01, -0.2132E+01)( ( 0.5015E+00, 0.1990E-02)( 0.1362E+00, -0.5883E-01)( 0.1769E+01, -0.1929E+01)( -0.1248E+01, -0.1398E+00)( -0.2673E+01, -0.9800E-01)( -0.2236E+00, 0.1359E+00)( -0.2240E+01, -0.2090E+01)( ( 0.5022E+00, 0.1990E-02)( 0.1343E+00, -0.5643E-01)( 0.1723E+01, -0.1903E+01)( -0.1255E+01, -0.1360E+00)( -0.2678E+01, -0.9641E-01)( -0.2216E+00, 0.1315E+00)( -0.2297E+01, -0.2061E+01)( ( 0.5029E+00, 0.1990E-02)( 0.1320E+00, -0.5458E-01)( 0.1678E+01, -0.1894E+01)( -0.1262E+01, -0.1339E+00)( -0.2682E+01, -0.9623E-01)( -0.2187E+00, 0.1284E+00)( -0.2353E+01, -0.2050E+01)( ( 0.5037E+00, 0.1990E-02)( 0.1297E+00, -0.5323E-01)( 0.1642E+01, -0.1890E+01)( -0.1269E+01, -0.1329E+00)( -0.2685E+01, -0.9652E-01)( -0.2159E+00, 0.1264E+00)( -0.2398E+01, -0.2047E+01)( ( 0.5044E+00, 0.1990E-02)( 0.1276E+00, -0.5225E-01)( 0.1611E+01, -0.1885E+01)( -0.1274E+01, -0.1322E+00)( -0.2687E+01, -0.9615E-01)( -0.2134E+00, 0.1250E+00)( -0.2437E+01, -0.2040E+01)( ( 0.5052E+00, 0.1990E-02)( 0.1257E+00, -0.5141E-01)( 0.1576E+01, -0.1877E+01)( -0.1280E+01, -0.1312E+00)( -0.2689E+01, -0.9482E-01)( -0.2114E+00, 0.1240E+00)( -0.2479E+01, -0.2031E+01)( ( 0.5059E+00, 0.1990E-02)( 0.1239E+00, -0.5069E-01)( 0.1536E+01, -0.1877E+01)( -0.1285E+01, -0.1301E+00)( -0.2692E+01, -0.9318E-01)( -0.2096E+00, 0.1232E+00)( -0.2527E+01, -0.2028E+01)( ( 0.5067E+00, 0.1990E-02)( 0.1223E+00, -0.5004E-01)( 0.1501E+01, -0.1884E+01)( -0.1290E+01, -0.1289E+00)( -0.2695E+01, -0.9173E-01)( -0.2082E+00, 0.1226E+00)( -0.2571E+01, -0.2033E+01)( ( 0.5074E+00, 0.1990E-02)( 0.1208E+00, -0.4927E-01)( 0.1468E+01, -0.1892E+01)( -0.1296E+01, -0.1274E+00)( -0.2699E+01, -0.9039E-01)( -0.2069E+00, 0.1218E+00)( -0.2613E+01, -0.2038E+01)( ( 0.5081E+00, 0.1990E-02)( 0.1193E+00, -0.4856E-01)( 0.1431E+01, -0.1907E+01)( -0.1303E+01, -0.1266E+00)( -0.2703E+01, -0.8962E-01)( -0.2054E+00, 0.1213E+00)( -0.2661E+01, -0.2050E+01)( ( 0.5089E+00, 0.1990E-02)( 0.1178E+00, -0.4800E-01)( 0.1401E+01, -0.1935E+01)( -0.1309E+01, -0.1272E+00)( -0.2708E+01, -0.9006E-01)( -0.2042E+00, 0.1214E+00)( -0.2703E+01, -0.2079E+01)( ( 0.5096E+00, 0.1990E-02)( 0.1165E+00, -0.4749E-01)( 0.1384E+01, -0.1971E+01)( -0.1315E+01, -0.1290E+00)( -0.2711E+01, -0.9147E-01)( -0.2038E+00, 0.1217E+00)( -0.2729E+01, -0.2117E+01)( ( 0.5104E+00, 0.1990E-02)( 0.1155E+00, -0.4697E-01)( 0.1385E+01, -0.2007E+01)( -0.1319E+01, -0.1312E+00)( -0.2714E+01, -0.9304E-01)( -0.2041E+00, 0.1218E+00)( -0.2736E+01, -0.2156E+01)( ( 0.5111E+00, 0.1990E-02)( 0.1146E+00, -0.4634E-01)( 0.1405E+01, -0.2032E+01)( -0.1321E+01, -0.1323E+00)( -0.2715E+01, -0.9397E-01)( -0.2049E+00, 0.1213E+00)( -0.2721E+01, -0.2184E+01)( ( 0.5119E+00, 0.1990E-02)( 0.1140E+00, -0.4535E-01)( 0.1432E+01, -0.2034E+01)( -0.1323E+01, -0.1313E+00)( -0.2715E+01, -0.9359E-01)( -0.2059E+00, 0.1197E+00)( -0.2698E+01, -0.2185E+01)( ( 0.5126E+00, 0.1990E-02)( 0.1133E+00, -0.4393E-01)( 0.1447E+01, -0.2014E+01)( -0.1326E+01, -0.1285E+00)( -0.2716E+01, -0.9199E-01)( -0.2060E+00, 0.1174E+00)( -0.2687E+01, -0.2161E+01)( ( 0.5133E+00, 0.1990E-02)( 0.1123E+00, -0.4229E-01)( 0.1440E+01, -0.1987E+01)( -0.1331E+01, -0.1252E+00)( -0.2719E+01, -0.8992E-01)( -0.2050E+00, 0.1151E+00)( -0.2702E+01, -0.2129E+01)( ( 0.5141E+00, 0.1990E-02)( 0.1109E+00, -0.4064E-01)( 0.1412E+01, -0.1970E+01)( -0.1337E+01, -0.1229E+00)( -0.2722E+01, -0.8840E-01)( -0.2032E+00, 0.1135E+00)( -0.2739E+01, -0.2108E+01)( ( 0.5148E+00, 0.1990E-02)( 0.1094E+00, -0.3904E-01)( 0.1378E+01, -0.1972E+01)( -0.1344E+01, -0.1223E+00)( -0.2726E+01, -0.8791E-01)( -0.2013E+00, 0.1131E+00)( -0.2784E+01, -0.2108E+01)( ( 0.5156E+00, 0.1990E-02)( 0.1077E+00, -0.3741E-01)( 0.1346E+01, -0.1989E+01)( -0.1350E+01, -0.1226E+00)( -0.2730E+01, -0.8819E-01)( -0.1999E+00, 0.1132E+00)( -0.2827E+01, -0.2124E+01)( ( 0.5163E+00, 0.1990E-02)( 0.1056E+00, -0.3590E-01)( 0.1320E+01, -0.2019E+01)( -0.1356E+01, -0.1236E+00)( -0.2733E+01, -0.8901E-01)( -0.1989E+00, 0.1137E+00)( -0.2863E+01, -0.2154E+01)( ( 0.5171E+00, 0.1990E-02)( 0.1035E+00, -0.3476E-01)( 0.1306E+01, -0.2061E+01)( -0.1361E+01, -0.1248E+00)( -0.2736E+01, -0.9017E-01)( -0.1984E+00, 0.1146E+00)( -0.2887E+01, -0.2196E+01)( ( 0.5178E+00, 0.1990E-02)( 0.1014E+00, -0.3394E-01)( 0.1304E+01, -0.2110E+01)( -0.1366E+01, -0.1262E+00)( -0.2738E+01, -0.9146E-01)( -0.1983E+00, 0.1156E+00)( -0.2897E+01, -0.2246E+01)( ( 0.5185E+00, 0.1990E-02)( 0.9963E-01, -0.3328E-01)( 0.1318E+01, -0.2167E+01)( -0.1370E+01, -0.1279E+00)( -0.2740E+01, -0.9290E-01)( -0.1985E+00, 0.1169E+00)( -0.2891E+01, -0.2304E+01)( ( 0.5193E+00, 0.1990E-02)( 0.9818E-01, -0.3257E-01)( 0.1359E+01, -0.2227E+01)( -0.1373E+01, -0.1295E+00)( -0.2740E+01, -0.9412E-01)( -0.1995E+00, 0.1186E+00)( -0.2856E+01, -0.2365E+01)( ( 0.5200E+00, 0.1990E-02)( 0.9699E-01, -0.3156E-01)( 0.1431E+01, -0.2273E+01)( -0.1375E+01, -0.1302E+00)( -0.2740E+01, -0.9453E-01)( -0.2017E+00, 0.1205E+00)( -0.2790E+01, -0.2409E+01)( ( 0.5208E+00, 0.1990E-02)( 0.9578E-01, -0.3007E-01)( 0.1521E+01, -0.2289E+01)( -0.1377E+01, -0.1294E+00)( -0.2740E+01, -0.9367E-01)( -0.2052E+00, 0.1216E+00)( -0.2706E+01, -0.2421E+01)( ( 0.5215E+00, 0.1990E-02)( 0.9422E-01, -0.2820E-01)( 0.1611E+01, -0.2274E+01)( -0.1380E+01, -0.1274E+00)( -0.2740E+01, -0.9170E-01)( -0.2095E+00, 0.1217E+00)( -0.2624E+01, -0.2400E+01)( ( 0.5223E+00, 0.1990E-02)( 0.9219E-01, -0.2622E-01)( 0.1694E+01, -0.2238E+01)( -0.1383E+01, -0.1246E+00)( -0.2741E+01, -0.8905E-01)( -0.2143E+00, 0.1207E+00)( -0.2552E+01, -0.2357E+01)( ( 0.5230E+00, 0.1990E-02)( 0.8972E-01, -0.2433E-01)( 0.1768E+01, -0.2178E+01)( -0.1387E+01, -0.1215E+00)( -0.2742E+01, -0.8591E-01)( -0.2193E+00, 0.1180E+00)( -0.2491E+01, -0.2292E+01)( ( 0.5237E+00, 0.1990E-02)( 0.8689E-01, -0.2269E-01)( 0.1821E+01, -0.2103E+01)( -0.1393E+01, -0.1182E+00)( -0.2745E+01, -0.8257E-01)( -0.2234E+00, 0.1138E+00)( -0.2453E+01, -0.2212E+01)( ( 0.5245E+00, 0.1990E-02)( 0.8389E-01, -0.2137E-01)( 0.1852E+01, -0.2025E+01)( -0.1400E+01, -0.1155E+00)( -0.2749E+01, -0.7953E-01)( -0.2261E+00, 0.1091E+00)( -0.2438E+01, -0.2132E+01)( ( 0.5252E+00, 0.1990E-02)( 0.8082E-01, -0.2032E-01)( 0.1871E+01, -0.1954E+01)( -0.1407E+01, -0.1135E+00)( -0.2753E+01, -0.7708E-01)( -0.2281E+00, 0.1046E+00)( -0.2436E+01, -0.2060E+01)( ( 0.5260E+00, 0.1990E-02)( 0.7773E-01, -0.1953E-01)( 0.1887E+01, -0.1887E+01)( -0.1415E+01, -0.1124E+00)( -0.2758E+01, -0.7528E-01)( -0.2299E+00, 0.1004E+00)( -0.2437E+01, -0.1994E+01)( ( 0.5267E+00, 0.1990E-02)( 0.7471E-01, -0.1895E-01)( 0.1907E+01, -0.1817E+01)( -0.1422E+01, -0.1119E+00)( -0.2762E+01, -0.7390E-01)( -0.2320E+00, 0.9574E-01)( -0.2435E+01, -0.1926E+01)( ( 0.5275E+00, 0.1990E-02)( 0.7179E-01, -0.1847E-01)( 0.1924E+01, -0.1733E+01)( -0.1430E+01, -0.1114E+00)( -0.2767E+01, -0.7259E-01)( -0.2339E+00, 0.9008E-01)( -0.2435E+01, -0.1845E+01)( ( 0.5282E+00, 0.1990E-02)( 0.6889E-01, -0.1801E-01)( 0.1924E+01, -0.1635E+01)( -0.1439E+01, -0.1111E+00)( -0.2772E+01, -0.7148E-01)( -0.2347E+00, 0.8359E-01)( -0.2453E+01, -0.1752E+01)( ( 0.5289E+00, 0.1990E-02)( 0.6596E-01, -0.1758E-01)( 0.1904E+01, -0.1537E+01)( -0.1448E+01, -0.1116E+00)( -0.2778E+01, 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-0.1079E+01)( -0.1537E+01, -0.1602E+00)( -0.2838E+01, -0.9702E-01)( -0.1960E+00, 0.4208E-01)( -0.3572E+01, -0.1315E+01)( ( 0.5379E+00, 0.1990E-02)( 0.2861E-01, -0.2244E-01)( 0.8707E+00, -0.1135E+01)( -0.1543E+01, -0.1740E+00)( -0.2842E+01, -0.1056E+00)( -0.1931E+00, 0.4269E-01)( -0.3678E+01, -0.1394E+01)( ( 0.5386E+00, 0.1990E-02)( 0.2594E-01, -0.2406E-01)( 0.8009E+00, -0.1207E+01)( -0.1544E+01, -0.1880E+00)( -0.2843E+01, -0.1144E+00)( -0.1912E+00, 0.4381E-01)( -0.3751E+01, -0.1490E+01)( ( 0.5393E+00, 0.1990E-02)( 0.2356E-01, -0.2549E-01)( 0.7582E+00, -0.1275E+01)( -0.1541E+01, -0.1997E+00)( -0.2841E+01, -0.1220E+00)( -0.1905E+00, 0.4483E-01)( -0.3791E+01, -0.1577E+01)( ( 0.5401E+00, 0.1990E-02)( 0.2108E-01, -0.2666E-01)( 0.7257E+00, -0.1326E+01)( -0.1535E+01, -0.2072E+00)( -0.2838E+01, -0.1271E+00)( -0.1909E+00, 0.4499E-01)( -0.3817E+01, -0.1642E+01)( ( 0.5408E+00, 0.1990E-02)( 0.1828E-01, -0.2788E-01)( 0.6864E+00, -0.1369E+01)( -0.1530E+01, -0.2100E+00)( -0.2835E+01, -0.1293E+00)( -0.1913E+00, 0.4396E-01)( -0.3852E+01, -0.1693E+01)( ( 0.5416E+00, 0.1990E-02)( 0.1522E-01, -0.2946E-01)( 0.6381E+00, -0.1419E+01)( -0.1529E+01, -0.2101E+00)( -0.2834E+01, -0.1300E+00)( -0.1912E+00, 0.4218E-01)( -0.3901E+01, -0.1746E+01)( ( 0.5423E+00, 0.1990E-02)( 0.1215E-01, -0.3156E-01)( 0.5882E+00, -0.1485E+01)( -0.1532E+01, -0.2114E+00)( -0.2836E+01, -0.1317E+00)( -0.1904E+00, 0.4055E-01)( -0.3958E+01, -0.1819E+01)( ( 0.5431E+00, 0.1990E-02)( 0.9288E-02, -0.3420E-01)( 0.5514E+00, -0.1571E+01)( -0.1535E+01, -0.2158E+00)( -0.2838E+01, -0.1354E+00)( -0.1898E+00, 0.3944E-01)( -0.4002E+01, -0.1917E+01)( ( 0.5438E+00, 0.1990E-02)( 0.6846E-02, -0.3736E-01)( 0.5389E+00, -0.1666E+01)( -0.1537E+01, -0.2217E+00)( -0.2839E+01, -0.1402E+00)( -0.1900E+00, 0.3792E-01)( -0.4020E+01, -0.2027E+01)( ( 0.5445E+00, 0.1990E-02)( 0.5071E-02, -0.4090E-01)( 0.5455E+00, -0.1757E+01)( -0.1538E+01, -0.2281E+00)( -0.2838E+01, -0.1453E+00)( -0.1900E+00, 0.3531E-01)( -0.4016E+01, -0.2136E+01)( ( 0.5453E+00, 0.1990E-02)( 0.4215E-02, -0.4453E-01)( 0.5703E+00, -0.1848E+01)( -0.1538E+01, -0.2358E+00)( -0.2837E+01, -0.1508E+00)( -0.1891E+00, 0.3242E-01)( -0.3989E+01, -0.2247E+01)( ( 0.5460E+00, 0.1990E-02)( 0.4237E-02, -0.4768E-01)( 0.6202E+00, -0.1930E+01)( -0.1534E+01, -0.2436E+00)( -0.2834E+01, -0.1559E+00)( -0.1878E+00, 0.2987E-01)( -0.3931E+01, -0.2347E+01)( ( 0.5468E+00, 0.1990E-02)( 0.4595E-02, -0.5003E-01)( 0.6872E+00, -0.1988E+01)( -0.1528E+01, -0.2491E+00)( -0.2829E+01, -0.1594E+00)( -0.1866E+00, 0.2735E-01)( -0.3852E+01, -0.2419E+01)( ( 0.5475E+00, 0.1990E-02)( 0.4826E-02, -0.5179E-01)( 0.7568E+00, -0.2020E+01)( -0.1522E+01, -0.2515E+00)( -0.2824E+01, -0.1609E+00)( -0.1855E+00, 0.2426E-01)( -0.3769E+01, -0.2460E+01)( ( 0.5483E+00, 0.1990E-02)( 0.4821E-02, -0.5324E-01)( 0.8180E+00, -0.2030E+01)( -0.1516E+01, -0.2506E+00)( -0.2819E+01, -0.1607E+00)( -0.1835E+00, 0.2058E-01)( -0.3696E+01, -0.2474E+01)( ( 0.5490E+00, 0.1990E-02)( 0.4483E-02, -0.5458E-01)( 0.8616E+00, -0.2028E+01)( -0.1512E+01, -0.2474E+00)( -0.2817E+01, -0.1590E+00)( -0.1805E+00, 0.1687E-01)( -0.3643E+01, -0.2472E+01)( ( 0.5497E+00, 0.1990E-02)( 0.3840E-02, -0.5621E-01)( 0.8852E+00, -0.2029E+01)( -0.1513E+01, -0.2443E+00)( -0.2816E+01, -0.1575E+00)( -0.1762E+00, 0.1380E-01)( -0.3616E+01, -0.2473E+01)( ( 0.5505E+00, 0.1990E-02)( 0.3320E-02, -0.5838E-01)( 0.9012E+00, -0.2047E+01)( -0.1516E+01, -0.2440E+00)( -0.2816E+01, -0.1575E+00)( -0.1713E+00, 0.1197E-01)( -0.3599E+01, -0.2495E+01)( ( 0.5512E+00, 0.1990E-02)( 0.3363E-02, -0.6094E-01)( 0.9258E+00, -0.2081E+01)( -0.1519E+01, -0.2473E+00)( -0.2817E+01, -0.1597E+00)( -0.1663E+00, 0.1156E-01)( -0.3573E+01, -0.2538E+01)( ( 0.5520E+00, 0.1990E-02)( 0.4164E-02, -0.6357E-01)( 0.9655E+00, -0.2123E+01)( -0.1519E+01, -0.2530E+00)( -0.2816E+01, -0.1635E+00)( -0.1622E+00, 0.1222E-01)( -0.3527E+01, -0.2591E+01)( ( 0.5527E+00, 0.1990E-02)( 0.5801E-02, -0.6599E-01)( 0.1025E+01, -0.2169E+01)( -0.1516E+01, -0.2593E+00)( -0.2812E+01, -0.1676E+00)( -0.1588E+00, 0.1320E-01)( -0.3455E+01, -0.2649E+01)( ( 0.5535E+00, 0.1990E-02)( 0.8306E-02, -0.6782E-01)( 0.1115E+01, -0.2208E+01)( -0.1509E+01, -0.2643E+00)( -0.2805E+01, -0.1706E+00)( -0.1557E+00, 0.1453E-01)( -0.3347E+01, -0.2697E+01)( ( 0.5542E+00, 0.1990E-02)( 0.1143E-01, -0.6861E-01)( 0.1233E+01, -0.2221E+01)( -0.1499E+01, -0.2662E+00)( -0.2797E+01, -0.1714E+00)( -0.1533E+00, 0.1683E-01)( -0.3205E+01, -0.2710E+01)( ( 0.5549E+00, 0.1990E-02)( 0.1476E-01, -0.6829E-01)( 0.1365E+01, -0.2194E+01)( -0.1488E+01, -0.2639E+00)( -0.2788E+01, -0.1693E+00)( -0.1530E+00, 0.1943E-01)( -0.3049E+01, -0.2676E+01)( ( 0.5557E+00, 0.1990E-02)( 0.1821E-01, -0.6657E-01)( 0.1494E+01, -0.2115E+01)( -0.1476E+01, -0.2559E+00)( -0.2779E+01, -0.1633E+00)( -0.1547E+00, 0.2037E-01)( -0.2897E+01, -0.2581E+01)( ( 0.5564E+00, 0.1990E-02)( 0.2074E-01, -0.6305E-01)( 0.1587E+01, -0.1985E+01)( -0.1469E+01, -0.2415E+00)( -0.2772E+01, -0.1527E+00)( -0.1564E+00, 0.1824E-01)( -0.2789E+01, -0.2424E+01)( ( 0.5572E+00, 0.1990E-02)( 0.2130E-01, -0.5885E-01)( 0.1619E+01, -0.1840E+01)( -0.1469E+01, -0.2250E+00)( -0.2770E+01, -0.1401E+00)( -0.1556E+00, 0.1445E-01)( -0.2755E+01, -0.2249E+01)( ( 0.5579E+00, 0.1990E-02)( 0.2048E-01, -0.5522E-01)( 0.1602E+01, -0.1715E+01)( -0.1477E+01, -0.2120E+00)( -0.2773E+01, -0.1292E+00)( -0.1523E+00, 0.1148E-01)( -0.2780E+01, -0.2100E+01)( ( 0.5587E+00, 0.1990E-02)( 0.1903E-01, -0.5210E-01)( 0.1561E+01, -0.1621E+01)( -0.1486E+01, -0.2039E+00)( -0.2778E+01, -0.1211E+00)( -0.1481E+00, 0.1016E-01)( -0.2833E+01, -0.1987E+01)( ( 0.5594E+00, 0.1990E-02)( 0.1704E-01, -0.4948E-01)( 0.1512E+01, -0.1556E+01)( -0.1496E+01, -0.2000E+00)( -0.2784E+01, -0.1157E+00)( -0.1440E+00, 0.1039E-01)( -0.2895E+01, -0.1911E+01)( ( 0.5601E+00, 0.1990E-02)( 0.1483E-01, -0.4738E-01)( 0.1472E+01, -0.1517E+01)( -0.1503E+01, -0.1991E+00)( -0.2790E+01, -0.1127E+00)( -0.1405E+00, 0.1201E-01)( -0.2947E+01, -0.1864E+01)( ( 0.5609E+00, 0.1990E-02)( 0.1257E-01, -0.4564E-01)( 0.1448E+01, -0.1487E+01)( -0.1508E+01, -0.1990E+00)( -0.2794E+01, -0.1106E+00)( -0.1386E+00, 0.1442E-01)( -0.2979E+01, -0.1828E+01)( ( 0.5616E+00, 0.1990E-02)( 0.1028E-01, -0.4408E-01)( 0.1438E+01, -0.1453E+01)( -0.1510E+01, -0.1974E+00)( -0.2796E+01, -0.1079E+00)( -0.1384E+00, 0.1639E-01)( -0.2997E+01, -0.1786E+01)( ( 0.5624E+00, 0.1990E-02)( 0.7824E-02, -0.4262E-01)( 0.1428E+01, -0.1409E+01)( -0.1513E+01, -0.1935E+00)( -0.2799E+01, -0.1041E+00)( -0.1390E+00, 0.1693E-01)( -0.3015E+01, -0.1732E+01)( #Te52 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kk # I1 : 14 # ISPIN : 2 IELAST : 100 # E1,E2 : 0.48884 0.56237 EFERMI : 0.52560 EFCTR 1.000000 # FERMI : 0.52560 # TK = 100.0 Kelvin = 1.990 mRyd # ALAT : 6.57058 # INTERV X,Y,Z : 20 20 20 # NACLS : 70 ( 0.4888E+00, 0.1990E-02)( -0.1393E+00, 0.9042E-01)( -0.1888E+01, 0.2491E+01)( 0.1197E+01, 0.2003E+00)( 0.2638E+01, 0.1390E+00)( 0.2035E+00, -0.1907E+00)( 0.2011E+01, 0.2730E+01)( ( 0.4896E+00, 0.1990E-02)( -0.1410E+00, 0.8942E-01)( -0.1933E+01, 0.2478E+01)( 0.1196E+01, 0.1983E+00)( 0.2637E+01, 0.1367E+00)( 0.2088E+00, -0.1894E+00)( 0.1969E+01, 0.2713E+01)( ( 0.4903E+00, 0.1990E-02)( -0.1418E+00, 0.8788E-01)( -0.1958E+01, 0.2444E+01)( 0.1196E+01, 0.1952E+00)( 0.2638E+01, 0.1339E+00)( 0.2124E+00, -0.1867E+00)( 0.1948E+01, 0.2674E+01)( ( 0.4911E+00, 0.1990E-02)( -0.1424E+00, 0.8658E-01)( -0.1969E+01, 0.2413E+01)( 0.1197E+01, 0.1920E+00)( 0.2639E+01, 0.1314E+00)( 0.2151E+00, -0.1843E+00)( 0.1940E+01, 0.2638E+01)( ( 0.4918E+00, 0.1990E-02)( -0.1432E+00, 0.8519E-01)( -0.1980E+01, 0.2381E+01)( 0.1198E+01, 0.1881E+00)( 0.2640E+01, 0.1286E+00)( 0.2181E+00, -0.1818E+00)( 0.1933E+01, 0.2601E+01)( ( 0.4925E+00, 0.1990E-02)( -0.1439E+00, 0.8332E-01)( -0.1987E+01, 0.2344E+01)( 0.1200E+01, 0.1833E+00)( 0.2642E+01, 0.1251E+00)( 0.2209E+00, -0.1784E+00)( 0.1931E+01, 0.2557E+01)( ( 0.4933E+00, 0.1990E-02)( -0.1443E+00, 0.8127E-01)( -0.1984E+01, 0.2308E+01)( 0.1203E+01, 0.1786E+00)( 0.2644E+01, 0.1218E+00)( 0.2229E+00, -0.1749E+00)( 0.1941E+01, 0.2515E+01)( ( 0.4940E+00, 0.1990E-02)( -0.1446E+00, 0.7919E-01)( -0.1984E+01, 0.2279E+01)( 0.1206E+01, 0.1749E+00)( 0.2647E+01, 0.1195E+00)( 0.2250E+00, -0.1714E+00)( 0.1950E+01, 0.2481E+01)( ( 0.4948E+00, 0.1990E-02)( -0.1447E+00, 0.7669E-01)( -0.1991E+01, 0.2244E+01)( 0.1210E+01, 0.1715E+00)( 0.2650E+01, 0.1180E+00)( 0.2273E+00, -0.1671E+00)( 0.1950E+01, 0.2443E+01)( ( 0.4955E+00, 0.1990E-02)( -0.1442E+00, 0.7389E-01)( -0.1996E+01, 0.2194E+01)( 0.1213E+01, 0.1676E+00)( 0.2652E+01, 0.1164E+00)( 0.2283E+00, -0.1616E+00)( 0.1953E+01, 0.2391E+01)( ( 0.4963E+00, 0.1990E-02)( -0.1431E+00, 0.7134E-01)( -0.1986E+01, 0.2135E+01)( 0.1216E+01, 0.1630E+00)( 0.2653E+01, 0.1138E+00)( 0.2278E+00, -0.1561E+00)( 0.1968E+01, 0.2327E+01)( ( 0.4970E+00, 0.1990E-02)( -0.1416E+00, 0.6924E-01)( -0.1954E+01, 0.2075E+01)( 0.1221E+01, 0.1581E+00)( 0.2656E+01, 0.1105E+00)( 0.2259E+00, -0.1516E+00)( 0.2006E+01, 0.2262E+01)( ( 0.4977E+00, 0.1990E-02)( -0.1401E+00, 0.6767E-01)( -0.1905E+01, 0.2034E+01)( 0.1227E+01, 0.1547E+00)( 0.2659E+01, 0.1080E+00)( 0.2234E+00, -0.1488E+00)( 0.2065E+01, 0.2216E+01)( ( 0.4985E+00, 0.1990E-02)( -0.1389E+00, 0.6654E-01)( -0.1858E+01, 0.2018E+01)( 0.1232E+01, 0.1531E+00)( 0.2663E+01, 0.1067E+00)( 0.2217E+00, -0.1475E+00)( 0.2120E+01, 0.2197E+01)( ( 0.4992E+00, 0.1990E-02)( -0.1383E+00, 0.6537E-01)( -0.1830E+01, 0.2012E+01)( 0.1236E+01, 0.1518E+00)( 0.2665E+01, 0.1056E+00)( 0.2218E+00, -0.1465E+00)( 0.2155E+01, 0.2188E+01)( ( 0.5000E+00, 0.1990E-02)( -0.1380E+00, 0.6369E-01)( -0.1816E+01, 0.1996E+01)( 0.1239E+01, 0.1489E+00)( 0.2667E+01, 0.1037E+00)( 0.2230E+00, -0.1443E+00)( 0.2175E+01, 0.2168E+01)( ( 0.5007E+00, 0.1990E-02)( -0.1374E+00, 0.6141E-01)( -0.1800E+01, 0.1965E+01)( 0.1242E+01, 0.1446E+00)( 0.2669E+01, 0.1008E+00)( 0.2240E+00, -0.1406E+00)( 0.2198E+01, 0.2132E+01)( ( 0.5015E+00, 0.1990E-02)( -0.1362E+00, 0.5883E-01)( -0.1769E+01, 0.1929E+01)( 0.1248E+01, 0.1398E+00)( 0.2673E+01, 0.9800E-01)( 0.2236E+00, -0.1359E+00)( 0.2240E+01, 0.2090E+01)( ( 0.5022E+00, 0.1990E-02)( -0.1343E+00, 0.5643E-01)( -0.1723E+01, 0.1903E+01)( 0.1255E+01, 0.1360E+00)( 0.2678E+01, 0.9641E-01)( 0.2216E+00, -0.1315E+00)( 0.2297E+01, 0.2061E+01)( ( 0.5029E+00, 0.1990E-02)( -0.1320E+00, 0.5458E-01)( -0.1678E+01, 0.1894E+01)( 0.1262E+01, 0.1339E+00)( 0.2682E+01, 0.9623E-01)( 0.2187E+00, -0.1284E+00)( 0.2353E+01, 0.2050E+01)( ( 0.5037E+00, 0.1990E-02)( -0.1297E+00, 0.5323E-01)( -0.1642E+01, 0.1890E+01)( 0.1269E+01, 0.1329E+00)( 0.2685E+01, 0.9652E-01)( 0.2159E+00, -0.1264E+00)( 0.2398E+01, 0.2047E+01)( ( 0.5044E+00, 0.1990E-02)( -0.1276E+00, 0.5225E-01)( -0.1611E+01, 0.1885E+01)( 0.1274E+01, 0.1322E+00)( 0.2687E+01, 0.9615E-01)( 0.2134E+00, -0.1250E+00)( 0.2437E+01, 0.2040E+01)( ( 0.5052E+00, 0.1990E-02)( -0.1257E+00, 0.5141E-01)( -0.1576E+01, 0.1877E+01)( 0.1280E+01, 0.1312E+00)( 0.2689E+01, 0.9482E-01)( 0.2114E+00, -0.1240E+00)( 0.2479E+01, 0.2031E+01)( ( 0.5059E+00, 0.1990E-02)( -0.1239E+00, 0.5069E-01)( -0.1536E+01, 0.1877E+01)( 0.1285E+01, 0.1301E+00)( 0.2692E+01, 0.9318E-01)( 0.2096E+00, -0.1232E+00)( 0.2527E+01, 0.2028E+01)( ( 0.5067E+00, 0.1990E-02)( -0.1223E+00, 0.5004E-01)( -0.1501E+01, 0.1884E+01)( 0.1290E+01, 0.1289E+00)( 0.2695E+01, 0.9173E-01)( 0.2082E+00, -0.1226E+00)( 0.2571E+01, 0.2033E+01)( ( 0.5074E+00, 0.1990E-02)( -0.1208E+00, 0.4927E-01)( -0.1468E+01, 0.1892E+01)( 0.1296E+01, 0.1274E+00)( 0.2699E+01, 0.9039E-01)( 0.2069E+00, -0.1218E+00)( 0.2613E+01, 0.2038E+01)( ( 0.5081E+00, 0.1990E-02)( -0.1193E+00, 0.4856E-01)( -0.1431E+01, 0.1907E+01)( 0.1303E+01, 0.1266E+00)( 0.2703E+01, 0.8962E-01)( 0.2054E+00, -0.1213E+00)( 0.2661E+01, 0.2050E+01)( ( 0.5089E+00, 0.1990E-02)( -0.1178E+00, 0.4800E-01)( -0.1401E+01, 0.1935E+01)( 0.1309E+01, 0.1272E+00)( 0.2708E+01, 0.9006E-01)( 0.2042E+00, -0.1214E+00)( 0.2703E+01, 0.2079E+01)( ( 0.5096E+00, 0.1990E-02)( -0.1165E+00, 0.4749E-01)( -0.1384E+01, 0.1971E+01)( 0.1315E+01, 0.1290E+00)( 0.2711E+01, 0.9147E-01)( 0.2038E+00, -0.1217E+00)( 0.2729E+01, 0.2117E+01)( ( 0.5104E+00, 0.1990E-02)( -0.1155E+00, 0.4697E-01)( -0.1385E+01, 0.2007E+01)( 0.1319E+01, 0.1312E+00)( 0.2714E+01, 0.9304E-01)( 0.2041E+00, -0.1218E+00)( 0.2736E+01, 0.2156E+01)( ( 0.5111E+00, 0.1990E-02)( -0.1146E+00, 0.4634E-01)( -0.1405E+01, 0.2032E+01)( 0.1321E+01, 0.1323E+00)( 0.2715E+01, 0.9397E-01)( 0.2049E+00, -0.1213E+00)( 0.2721E+01, 0.2184E+01)( ( 0.5119E+00, 0.1990E-02)( -0.1140E+00, 0.4535E-01)( -0.1432E+01, 0.2034E+01)( 0.1323E+01, 0.1313E+00)( 0.2715E+01, 0.9359E-01)( 0.2059E+00, -0.1197E+00)( 0.2698E+01, 0.2185E+01)( ( 0.5126E+00, 0.1990E-02)( -0.1133E+00, 0.4393E-01)( -0.1447E+01, 0.2014E+01)( 0.1326E+01, 0.1285E+00)( 0.2716E+01, 0.9199E-01)( 0.2060E+00, -0.1174E+00)( 0.2687E+01, 0.2161E+01)( ( 0.5133E+00, 0.1990E-02)( -0.1123E+00, 0.4229E-01)( -0.1440E+01, 0.1987E+01)( 0.1331E+01, 0.1252E+00)( 0.2719E+01, 0.8992E-01)( 0.2050E+00, -0.1151E+00)( 0.2702E+01, 0.2129E+01)( ( 0.5141E+00, 0.1990E-02)( -0.1109E+00, 0.4064E-01)( -0.1412E+01, 0.1970E+01)( 0.1337E+01, 0.1229E+00)( 0.2722E+01, 0.8840E-01)( 0.2032E+00, -0.1135E+00)( 0.2739E+01, 0.2108E+01)( ( 0.5148E+00, 0.1990E-02)( -0.1094E+00, 0.3904E-01)( -0.1378E+01, 0.1972E+01)( 0.1344E+01, 0.1223E+00)( 0.2726E+01, 0.8791E-01)( 0.2013E+00, -0.1131E+00)( 0.2784E+01, 0.2108E+01)( ( 0.5156E+00, 0.1990E-02)( -0.1077E+00, 0.3741E-01)( -0.1346E+01, 0.1989E+01)( 0.1350E+01, 0.1226E+00)( 0.2730E+01, 0.8819E-01)( 0.1999E+00, -0.1132E+00)( 0.2827E+01, 0.2124E+01)( ( 0.5163E+00, 0.1990E-02)( -0.1056E+00, 0.3590E-01)( -0.1320E+01, 0.2019E+01)( 0.1356E+01, 0.1236E+00)( 0.2733E+01, 0.8901E-01)( 0.1989E+00, -0.1137E+00)( 0.2863E+01, 0.2154E+01)( ( 0.5171E+00, 0.1990E-02)( -0.1035E+00, 0.3476E-01)( -0.1306E+01, 0.2061E+01)( 0.1361E+01, 0.1248E+00)( 0.2736E+01, 0.9017E-01)( 0.1984E+00, -0.1146E+00)( 0.2887E+01, 0.2196E+01)( ( 0.5178E+00, 0.1990E-02)( -0.1014E+00, 0.3394E-01)( -0.1304E+01, 0.2110E+01)( 0.1366E+01, 0.1262E+00)( 0.2738E+01, 0.9146E-01)( 0.1983E+00, -0.1156E+00)( 0.2897E+01, 0.2246E+01)( ( 0.5185E+00, 0.1990E-02)( -0.9963E-01, 0.3328E-01)( -0.1318E+01, 0.2167E+01)( 0.1370E+01, 0.1279E+00)( 0.2740E+01, 0.9290E-01)( 0.1985E+00, -0.1169E+00)( 0.2891E+01, 0.2304E+01)( ( 0.5193E+00, 0.1990E-02)( -0.9818E-01, 0.3257E-01)( -0.1359E+01, 0.2227E+01)( 0.1373E+01, 0.1295E+00)( 0.2740E+01, 0.9412E-01)( 0.1995E+00, -0.1186E+00)( 0.2856E+01, 0.2365E+01)( ( 0.5200E+00, 0.1990E-02)( -0.9699E-01, 0.3156E-01)( -0.1431E+01, 0.2273E+01)( 0.1375E+01, 0.1302E+00)( 0.2740E+01, 0.9453E-01)( 0.2017E+00, -0.1205E+00)( 0.2790E+01, 0.2409E+01)( ( 0.5208E+00, 0.1990E-02)( -0.9578E-01, 0.3007E-01)( -0.1521E+01, 0.2289E+01)( 0.1377E+01, 0.1294E+00)( 0.2740E+01, 0.9367E-01)( 0.2052E+00, -0.1216E+00)( 0.2706E+01, 0.2421E+01)( ( 0.5215E+00, 0.1990E-02)( -0.9422E-01, 0.2820E-01)( -0.1611E+01, 0.2274E+01)( 0.1380E+01, 0.1274E+00)( 0.2740E+01, 0.9170E-01)( 0.2095E+00, -0.1217E+00)( 0.2624E+01, 0.2400E+01)( ( 0.5223E+00, 0.1990E-02)( -0.9219E-01, 0.2622E-01)( -0.1694E+01, 0.2238E+01)( 0.1383E+01, 0.1246E+00)( 0.2741E+01, 0.8905E-01)( 0.2143E+00, -0.1207E+00)( 0.2552E+01, 0.2357E+01)( ( 0.5230E+00, 0.1990E-02)( -0.8972E-01, 0.2433E-01)( -0.1768E+01, 0.2178E+01)( 0.1387E+01, 0.1215E+00)( 0.2742E+01, 0.8591E-01)( 0.2193E+00, -0.1180E+00)( 0.2491E+01, 0.2292E+01)( ( 0.5237E+00, 0.1990E-02)( -0.8689E-01, 0.2269E-01)( -0.1821E+01, 0.2103E+01)( 0.1393E+01, 0.1182E+00)( 0.2745E+01, 0.8257E-01)( 0.2234E+00, -0.1138E+00)( 0.2453E+01, 0.2212E+01)( ( 0.5245E+00, 0.1990E-02)( -0.8389E-01, 0.2137E-01)( -0.1852E+01, 0.2025E+01)( 0.1400E+01, 0.1155E+00)( 0.2749E+01, 0.7953E-01)( 0.2261E+00, -0.1091E+00)( 0.2438E+01, 0.2132E+01)( ( 0.5252E+00, 0.1990E-02)( -0.8082E-01, 0.2032E-01)( -0.1871E+01, 0.1954E+01)( 0.1407E+01, 0.1135E+00)( 0.2753E+01, 0.7708E-01)( 0.2281E+00, -0.1046E+00)( 0.2436E+01, 0.2060E+01)( ( 0.5260E+00, 0.1990E-02)( -0.7773E-01, 0.1953E-01)( -0.1887E+01, 0.1887E+01)( 0.1415E+01, 0.1124E+00)( 0.2758E+01, 0.7528E-01)( 0.2299E+00, -0.1004E+00)( 0.2437E+01, 0.1994E+01)( ( 0.5267E+00, 0.1990E-02)( -0.7471E-01, 0.1895E-01)( -0.1907E+01, 0.1817E+01)( 0.1422E+01, 0.1119E+00)( 0.2762E+01, 0.7390E-01)( 0.2320E+00, -0.9574E-01)( 0.2435E+01, 0.1926E+01)( ( 0.5275E+00, 0.1990E-02)( -0.7179E-01, 0.1847E-01)( -0.1924E+01, 0.1733E+01)( 0.1430E+01, 0.1114E+00)( 0.2767E+01, 0.7259E-01)( 0.2339E+00, -0.9008E-01)( 0.2435E+01, 0.1845E+01)( ( 0.5282E+00, 0.1990E-02)( -0.6889E-01, 0.1801E-01)( -0.1924E+01, 0.1635E+01)( 0.1439E+01, 0.1111E+00)( 0.2772E+01, 0.7148E-01)( 0.2347E+00, -0.8359E-01)( 0.2453E+01, 0.1752E+01)( ( 0.5289E+00, 0.1990E-02)( -0.6596E-01, 0.1758E-01)( -0.1904E+01, 0.1537E+01)( 0.1448E+01, 0.1116E+00)( 0.2778E+01, 0.7102E-01)( 0.2342E+00, -0.7708E-01)( 0.2490E+01, 0.1660E+01)( ( 0.5297E+00, 0.1990E-02)( -0.6295E-01, 0.1723E-01)( -0.1870E+01, 0.1440E+01)( 0.1457E+01, 0.1136E+00)( 0.2784E+01, 0.7146E-01)( 0.2329E+00, -0.7080E-01)( 0.2541E+01, 0.1572E+01)( ( 0.5304E+00, 0.1990E-02)( -0.5986E-01, 0.1698E-01)( -0.1821E+01, 0.1345E+01)( 0.1467E+01, 0.1171E+00)( 0.2790E+01, 0.7274E-01)( 0.2307E+00, -0.6468E-01)( 0.2607E+01, 0.1487E+01)( ( 0.5312E+00, 0.1990E-02)( -0.5669E-01, 0.1688E-01)( -0.1752E+01, 0.1256E+01)( 0.1475E+01, 0.1216E+00)( 0.2796E+01, 0.7464E-01)( 0.2276E+00, -0.5889E-01)( 0.2690E+01, 0.1410E+01)( ( 0.5319E+00, 0.1990E-02)( -0.5349E-01, 0.1697E-01)( -0.1665E+01, 0.1181E+01)( 0.1482E+01, 0.1266E+00)( 0.2800E+01, 0.7690E-01)( 0.2235E+00, -0.5389E-01)( 0.2788E+01, 0.1347E+01)( ( 0.5327E+00, 0.1990E-02)( -0.5032E-01, 0.1726E-01)( -0.1567E+01, 0.1125E+01)( 0.1488E+01, 0.1311E+00)( 0.2805E+01, 0.7912E-01)( 0.2188E+00, -0.5003E-01)( 0.2893E+01, 0.1303E+01)( ( 0.5334E+00, 0.1990E-02)( -0.4724E-01, 0.1772E-01)( -0.1467E+01, 0.1090E+01)( 0.1493E+01, 0.1346E+00)( 0.2809E+01, 0.8096E-01)( 0.2141E+00, -0.4741E-01)( 0.3001E+01, 0.1276E+01)( ( 0.5341E+00, 0.1990E-02)( -0.4429E-01, 0.1825E-01)( -0.1372E+01, 0.1069E+01)( 0.1499E+01, 0.1371E+00)( 0.2813E+01, 0.8247E-01)( 0.2099E+00, -0.4576E-01)( 0.3106E+01, 0.1261E+01)( ( 0.5349E+00, 0.1990E-02)( -0.4139E-01, 0.1873E-01)( -0.1279E+01, 0.1055E+01)( 0.1506E+01, 0.1393E+00)( 0.2818E+01, 0.8397E-01)( 0.2063E+00, -0.4450E-01)( 0.3210E+01, 0.1252E+01)( ( 0.5356E+00, 0.1990E-02)( -0.3835E-01, 0.1918E-01)( -0.1183E+01, 0.1045E+01)( 0.1516E+01, 0.1427E+00)( 0.2824E+01, 0.8622E-01)( 0.2030E+00, -0.4326E-01)( 0.3322E+01, 0.1250E+01)( ( 0.5364E+00, 0.1990E-02)( -0.3505E-01, 0.1983E-01)( -0.1077E+01, 0.1049E+01)( 0.1527E+01, 0.1493E+00)( 0.2831E+01, 0.9032E-01)( 0.1995E+00, -0.4229E-01)( 0.3446E+01, 0.1266E+01)( ( 0.5371E+00, 0.1990E-02)( -0.3170E-01, 0.2093E-01)( -0.9670E+00, 0.1079E+01)( 0.1537E+01, 0.1602E+00)( 0.2838E+01, 0.9702E-01)( 0.1960E+00, -0.4208E-01)( 0.3572E+01, 0.1315E+01)( ( 0.5379E+00, 0.1990E-02)( -0.2861E-01, 0.2244E-01)( -0.8707E+00, 0.1135E+01)( 0.1543E+01, 0.1740E+00)( 0.2842E+01, 0.1056E+00)( 0.1931E+00, -0.4269E-01)( 0.3678E+01, 0.1394E+01)( ( 0.5386E+00, 0.1990E-02)( -0.2594E-01, 0.2406E-01)( -0.8009E+00, 0.1207E+01)( 0.1544E+01, 0.1880E+00)( 0.2843E+01, 0.1144E+00)( 0.1912E+00, -0.4381E-01)( 0.3751E+01, 0.1490E+01)( ( 0.5393E+00, 0.1990E-02)( -0.2356E-01, 0.2549E-01)( -0.7582E+00, 0.1275E+01)( 0.1541E+01, 0.1997E+00)( 0.2841E+01, 0.1220E+00)( 0.1905E+00, -0.4483E-01)( 0.3791E+01, 0.1577E+01)( ( 0.5401E+00, 0.1990E-02)( -0.2108E-01, 0.2666E-01)( -0.7257E+00, 0.1326E+01)( 0.1535E+01, 0.2072E+00)( 0.2838E+01, 0.1271E+00)( 0.1909E+00, -0.4499E-01)( 0.3817E+01, 0.1642E+01)( ( 0.5408E+00, 0.1990E-02)( -0.1828E-01, 0.2788E-01)( -0.6864E+00, 0.1369E+01)( 0.1530E+01, 0.2100E+00)( 0.2835E+01, 0.1293E+00)( 0.1913E+00, -0.4396E-01)( 0.3852E+01, 0.1693E+01)( ( 0.5416E+00, 0.1990E-02)( -0.1522E-01, 0.2946E-01)( -0.6381E+00, 0.1419E+01)( 0.1529E+01, 0.2101E+00)( 0.2834E+01, 0.1300E+00)( 0.1912E+00, -0.4218E-01)( 0.3901E+01, 0.1746E+01)( ( 0.5423E+00, 0.1990E-02)( -0.1215E-01, 0.3156E-01)( -0.5882E+00, 0.1485E+01)( 0.1532E+01, 0.2114E+00)( 0.2836E+01, 0.1317E+00)( 0.1904E+00, -0.4055E-01)( 0.3958E+01, 0.1819E+01)( ( 0.5431E+00, 0.1990E-02)( -0.9288E-02, 0.3420E-01)( -0.5514E+00, 0.1571E+01)( 0.1535E+01, 0.2158E+00)( 0.2838E+01, 0.1354E+00)( 0.1898E+00, -0.3944E-01)( 0.4002E+01, 0.1917E+01)( ( 0.5438E+00, 0.1990E-02)( -0.6846E-02, 0.3736E-01)( -0.5389E+00, 0.1666E+01)( 0.1537E+01, 0.2217E+00)( 0.2839E+01, 0.1402E+00)( 0.1900E+00, -0.3792E-01)( 0.4020E+01, 0.2027E+01)( ( 0.5445E+00, 0.1990E-02)( -0.5071E-02, 0.4090E-01)( -0.5455E+00, 0.1757E+01)( 0.1538E+01, 0.2281E+00)( 0.2838E+01, 0.1453E+00)( 0.1900E+00, -0.3531E-01)( 0.4016E+01, 0.2136E+01)( ( 0.5453E+00, 0.1990E-02)( -0.4215E-02, 0.4453E-01)( -0.5703E+00, 0.1848E+01)( 0.1538E+01, 0.2358E+00)( 0.2837E+01, 0.1508E+00)( 0.1891E+00, -0.3242E-01)( 0.3989E+01, 0.2247E+01)( ( 0.5460E+00, 0.1990E-02)( -0.4237E-02, 0.4768E-01)( -0.6202E+00, 0.1930E+01)( 0.1534E+01, 0.2436E+00)( 0.2834E+01, 0.1559E+00)( 0.1878E+00, -0.2987E-01)( 0.3931E+01, 0.2347E+01)( ( 0.5468E+00, 0.1990E-02)( -0.4595E-02, 0.5003E-01)( -0.6872E+00, 0.1988E+01)( 0.1528E+01, 0.2491E+00)( 0.2829E+01, 0.1594E+00)( 0.1866E+00, -0.2735E-01)( 0.3852E+01, 0.2419E+01)( ( 0.5475E+00, 0.1990E-02)( -0.4826E-02, 0.5179E-01)( -0.7568E+00, 0.2020E+01)( 0.1522E+01, 0.2515E+00)( 0.2824E+01, 0.1609E+00)( 0.1855E+00, -0.2426E-01)( 0.3769E+01, 0.2460E+01)( ( 0.5483E+00, 0.1990E-02)( -0.4821E-02, 0.5324E-01)( -0.8180E+00, 0.2030E+01)( 0.1516E+01, 0.2506E+00)( 0.2819E+01, 0.1607E+00)( 0.1835E+00, -0.2058E-01)( 0.3696E+01, 0.2474E+01)( ( 0.5490E+00, 0.1990E-02)( -0.4483E-02, 0.5458E-01)( -0.8616E+00, 0.2028E+01)( 0.1512E+01, 0.2474E+00)( 0.2817E+01, 0.1590E+00)( 0.1805E+00, -0.1687E-01)( 0.3643E+01, 0.2472E+01)( ( 0.5497E+00, 0.1990E-02)( -0.3840E-02, 0.5621E-01)( -0.8852E+00, 0.2029E+01)( 0.1513E+01, 0.2443E+00)( 0.2816E+01, 0.1575E+00)( 0.1762E+00, -0.1380E-01)( 0.3616E+01, 0.2473E+01)( ( 0.5505E+00, 0.1990E-02)( -0.3320E-02, 0.5838E-01)( -0.9012E+00, 0.2047E+01)( 0.1516E+01, 0.2440E+00)( 0.2816E+01, 0.1575E+00)( 0.1713E+00, -0.1197E-01)( 0.3599E+01, 0.2495E+01)( ( 0.5512E+00, 0.1990E-02)( -0.3363E-02, 0.6094E-01)( -0.9258E+00, 0.2081E+01)( 0.1519E+01, 0.2473E+00)( 0.2817E+01, 0.1597E+00)( 0.1663E+00, -0.1156E-01)( 0.3573E+01, 0.2538E+01)( ( 0.5520E+00, 0.1990E-02)( -0.4164E-02, 0.6357E-01)( -0.9655E+00, 0.2123E+01)( 0.1519E+01, 0.2530E+00)( 0.2816E+01, 0.1635E+00)( 0.1622E+00, -0.1222E-01)( 0.3527E+01, 0.2591E+01)( ( 0.5527E+00, 0.1990E-02)( -0.5801E-02, 0.6599E-01)( -0.1025E+01, 0.2169E+01)( 0.1516E+01, 0.2593E+00)( 0.2812E+01, 0.1676E+00)( 0.1588E+00, -0.1320E-01)( 0.3455E+01, 0.2649E+01)( ( 0.5535E+00, 0.1990E-02)( -0.8306E-02, 0.6782E-01)( -0.1115E+01, 0.2208E+01)( 0.1509E+01, 0.2643E+00)( 0.2805E+01, 0.1706E+00)( 0.1557E+00, -0.1453E-01)( 0.3347E+01, 0.2697E+01)( ( 0.5542E+00, 0.1990E-02)( -0.1143E-01, 0.6861E-01)( -0.1233E+01, 0.2221E+01)( 0.1499E+01, 0.2662E+00)( 0.2797E+01, 0.1714E+00)( 0.1533E+00, -0.1683E-01)( 0.3205E+01, 0.2710E+01)( ( 0.5549E+00, 0.1990E-02)( -0.1476E-01, 0.6829E-01)( -0.1365E+01, 0.2194E+01)( 0.1488E+01, 0.2639E+00)( 0.2788E+01, 0.1693E+00)( 0.1530E+00, -0.1943E-01)( 0.3049E+01, 0.2676E+01)( ( 0.5557E+00, 0.1990E-02)( -0.1821E-01, 0.6657E-01)( -0.1494E+01, 0.2115E+01)( 0.1476E+01, 0.2559E+00)( 0.2779E+01, 0.1633E+00)( 0.1547E+00, -0.2037E-01)( 0.2897E+01, 0.2581E+01)( ( 0.5564E+00, 0.1990E-02)( -0.2074E-01, 0.6305E-01)( -0.1587E+01, 0.1985E+01)( 0.1469E+01, 0.2415E+00)( 0.2772E+01, 0.1527E+00)( 0.1564E+00, -0.1824E-01)( 0.2789E+01, 0.2424E+01)( ( 0.5572E+00, 0.1990E-02)( -0.2130E-01, 0.5885E-01)( -0.1619E+01, 0.1840E+01)( 0.1469E+01, 0.2250E+00)( 0.2770E+01, 0.1401E+00)( 0.1556E+00, -0.1445E-01)( 0.2755E+01, 0.2249E+01)( ( 0.5579E+00, 0.1990E-02)( -0.2048E-01, 0.5522E-01)( -0.1602E+01, 0.1715E+01)( 0.1477E+01, 0.2120E+00)( 0.2773E+01, 0.1292E+00)( 0.1523E+00, -0.1148E-01)( 0.2780E+01, 0.2100E+01)( ( 0.5587E+00, 0.1990E-02)( -0.1903E-01, 0.5210E-01)( -0.1561E+01, 0.1621E+01)( 0.1486E+01, 0.2039E+00)( 0.2778E+01, 0.1211E+00)( 0.1481E+00, -0.1016E-01)( 0.2833E+01, 0.1987E+01)( ( 0.5594E+00, 0.1990E-02)( -0.1704E-01, 0.4948E-01)( -0.1512E+01, 0.1556E+01)( 0.1496E+01, 0.2000E+00)( 0.2784E+01, 0.1157E+00)( 0.1440E+00, -0.1039E-01)( 0.2895E+01, 0.1911E+01)( ( 0.5601E+00, 0.1990E-02)( -0.1483E-01, 0.4738E-01)( -0.1472E+01, 0.1517E+01)( 0.1503E+01, 0.1991E+00)( 0.2790E+01, 0.1127E+00)( 0.1405E+00, -0.1201E-01)( 0.2947E+01, 0.1864E+01)( ( 0.5609E+00, 0.1990E-02)( -0.1257E-01, 0.4564E-01)( -0.1448E+01, 0.1487E+01)( 0.1508E+01, 0.1990E+00)( 0.2794E+01, 0.1106E+00)( 0.1386E+00, -0.1442E-01)( 0.2979E+01, 0.1828E+01)( ( 0.5616E+00, 0.1990E-02)( -0.1028E-01, 0.4408E-01)( -0.1438E+01, 0.1453E+01)( 0.1510E+01, 0.1974E+00)( 0.2796E+01, 0.1079E+00)( 0.1384E+00, -0.1639E-01)( 0.2997E+01, 0.1786E+01)( ( 0.5624E+00, 0.1990E-02)( -0.7824E-02, 0.4262E-01)( -0.1428E+01, 0.1409E+01)( 0.1513E+01, 0.1935E+00)( 0.2799E+01, 0.1041E+00)( 0.1390E+00, -0.1693E-01)( 0.3015E+01, 0.1732E+01)( #Vac0 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kk # I1 : 15 # ISPIN : 1 IELAST : 100 # E1,E2 : 0.48884 0.56237 EFERMI : 0.52560 EFCTR 1.000000 # FERMI : 0.52560 # TK = 100.0 Kelvin = 1.990 mRyd # ALAT : 6.57058 # INTERV X,Y,Z : 20 20 20 # NACLS : 70 ( 0.4888E+00, 0.1990E-02)( -0.2462E+00, -0.2215E+00)( -0.8384E+00, -0.4071E+00)( -0.1229E+01, -0.3511E+00)( -0.1457E+01, -0.1569E+00)( -0.3851E+00, 0.4020E+00)( -0.4156E+01, -0.7346E+00)( ( 0.4896E+00, 0.1990E-02)( -0.2437E+00, -0.2193E+00)( -0.8327E+00, -0.4043E+00)( -0.1221E+01, -0.3506E+00)( -0.1455E+01, -0.1560E+00)( -0.3952E+00, 0.4008E+00)( -0.4147E+01, -0.7294E+00)( ( 0.4903E+00, 0.1990E-02)( -0.2426E+00, -0.2145E+00)( -0.8304E+00, -0.3977E+00)( -0.1216E+01, -0.3486E+00)( -0.1453E+01, -0.1539E+00)( -0.4013E+00, 0.3967E+00)( -0.4144E+01, -0.7180E+00)( ( 0.4911E+00, 0.1990E-02)( -0.2430E+00, -0.2092E+00)( -0.8305E+00, -0.3919E+00)( -0.1213E+01, -0.3496E+00)( -0.1453E+01, -0.1519E+00)( -0.4058E+00, 0.3949E+00)( -0.4145E+01, -0.7077E+00)( ( 0.4918E+00, 0.1990E-02)( -0.2441E+00, -0.2037E+00)( -0.8304E+00, -0.3862E+00)( -0.1205E+01, -0.3517E+00)( -0.1452E+01, -0.1498E+00)( -0.4127E+00, 0.3939E+00)( -0.4144E+01, -0.6976E+00)( ( 0.4925E+00, 0.1990E-02)( -0.2458E+00, -0.1980E+00)( -0.8312E+00, -0.3797E+00)( -0.1194E+01, -0.3508E+00)( -0.1452E+01, -0.1474E+00)( -0.4214E+00, 0.3906E+00)( -0.4144E+01, -0.6852E+00)( ( 0.4933E+00, 0.1990E-02)( -0.2484E+00, -0.1923E+00)( -0.8329E+00, -0.3745E+00)( -0.1183E+01, -0.3453E+00)( -0.1452E+01, -0.1452E+00)( -0.4302E+00, 0.3852E+00)( -0.4146E+01, -0.6722E+00)( ( 0.4940E+00, 0.1990E-02)( -0.2512E+00, -0.1870E+00)( -0.8320E+00, -0.3696E+00)( -0.1173E+01, -0.3365E+00)( -0.1451E+01, -0.1433E+00)( -0.4395E+00, 0.3774E+00)( -0.4147E+01, -0.6590E+00)( ( 0.4948E+00, 0.1990E-02)( -0.2539E+00, -0.1813E+00)( -0.8298E+00, -0.3605E+00)( -0.1165E+01, -0.3243E+00)( -0.1450E+01, -0.1402E+00)( -0.4479E+00, 0.3649E+00)( -0.4147E+01, -0.6414E+00)( ( 0.4955E+00, 0.1990E-02)( -0.2576E+00, -0.1748E+00)( -0.8315E+00, -0.3471E+00)( -0.1162E+01, -0.3102E+00)( -0.1451E+01, -0.1359E+00)( -0.4506E+00, 0.3491E+00)( 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-0.5408E+00, -0.2046E+00)( -0.1006E+01, -0.3044E+00)( -0.1402E+01, -0.2399E+00)( -0.1515E+01, -0.1119E+00)( -0.3554E+00, 0.1514E+00)( -0.4819E+01, -0.7095E+00)( ( 0.5557E+00, 0.1990E-02)( -0.5341E+00, -0.1978E+00)( -0.9957E+00, -0.2962E+00)( -0.1388E+01, -0.2353E+00)( -0.1509E+01, -0.1084E+00)( -0.3626E+00, 0.1483E+00)( -0.4790E+01, -0.6894E+00)( ( 0.5564E+00, 0.1990E-02)( -0.5308E+00, -0.1872E+00)( -0.9897E+00, -0.2826E+00)( -0.1378E+01, -0.2258E+00)( -0.1505E+01, -0.1021E+00)( -0.3683E+00, 0.1422E+00)( -0.4771E+01, -0.6555E+00)( ( 0.5572E+00, 0.1990E-02)( -0.5332E+00, -0.1763E+00)( -0.9905E+00, -0.2678E+00)( -0.1372E+01, -0.2142E+00)( -0.1503E+01, -0.9472E-01)( -0.3711E+00, 0.1347E+00)( -0.4770E+01, -0.6184E+00)( ( 0.5579E+00, 0.1990E-02)( -0.5391E+00, -0.1685E+00)( -0.9964E+00, -0.2562E+00)( -0.1370E+01, -0.2033E+00)( -0.1504E+01, -0.8812E-01)( -0.3714E+00, 0.1274E+00)( -0.4781E+01, -0.5887E+00)( ( 0.5587E+00, 0.1990E-02)( -0.5458E+00, -0.1640E+00)( -0.1004E+01, -0.2486E+00)( -0.1369E+01, -0.1935E+00)( -0.1507E+01, -0.8307E-01)( -0.3700E+00, 0.1213E+00)( -0.4796E+01, -0.5678E+00)( ( 0.5594E+00, 0.1990E-02)( -0.5523E+00, -0.1617E+00)( -0.1011E+01, -0.2444E+00)( -0.1371E+01, -0.1849E+00)( -0.1511E+01, -0.7980E-01)( -0.3679E+00, 0.1168E+00)( -0.4812E+01, -0.5540E+00)( ( 0.5601E+00, 0.1990E-02)( -0.5578E+00, -0.1612E+00)( -0.1016E+01, -0.2425E+00)( -0.1373E+01, -0.1774E+00)( -0.1514E+01, -0.7810E-01)( -0.3661E+00, 0.1135E+00)( -0.4826E+01, -0.5457E+00)( ( 0.5609E+00, 0.1990E-02)( -0.5617E+00, -0.1615E+00)( -0.1018E+01, -0.2407E+00)( -0.1375E+01, -0.1705E+00)( -0.1516E+01, -0.7714E-01)( -0.3652E+00, 0.1106E+00)( -0.4835E+01, -0.5393E+00)( ( 0.5616E+00, 0.1990E-02)( -0.5641E+00, -0.1611E+00)( -0.1018E+01, -0.2367E+00)( -0.1377E+01, -0.1638E+00)( -0.1516E+01, -0.7583E-01)( -0.3650E+00, 0.1072E+00)( -0.4841E+01, -0.5302E+00)( ( 0.5624E+00, 0.1990E-02)( -0.5667E+00, -0.1595E+00)( -0.1019E+01, -0.2303E+00)( -0.1380E+01, -0.1572E+00)( -0.1517E+01, -0.7363E-01)( -0.3647E+00, 0.1031E+00)( -0.4848E+01, -0.5175E+00)( #Vac0 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kk # I1 : 15 # ISPIN : 2 IELAST : 100 # E1,E2 : 0.48884 0.56237 EFERMI : 0.52560 EFCTR 1.000000 # FERMI : 0.52560 # TK = 100.0 Kelvin = 1.990 mRyd # ALAT : 6.57058 # INTERV X,Y,Z : 20 20 20 # NACLS : 70 ( 0.4888E+00, 0.1990E-02)( 0.2462E+00, 0.2215E+00)( 0.8384E+00, 0.4071E+00)( 0.1229E+01, 0.3511E+00)( 0.1457E+01, 0.1569E+00)( 0.3851E+00, -0.4020E+00)( 0.4156E+01, 0.7346E+00)( ( 0.4896E+00, 0.1990E-02)( 0.2437E+00, 0.2193E+00)( 0.8327E+00, 0.4043E+00)( 0.1221E+01, 0.3506E+00)( 0.1455E+01, 0.1560E+00)( 0.3952E+00, -0.4008E+00)( 0.4147E+01, 0.7294E+00)( ( 0.4903E+00, 0.1990E-02)( 0.2426E+00, 0.2145E+00)( 0.8304E+00, 0.3977E+00)( 0.1216E+01, 0.3486E+00)( 0.1453E+01, 0.1539E+00)( 0.4013E+00, -0.3967E+00)( 0.4144E+01, 0.7180E+00)( ( 0.4911E+00, 0.1990E-02)( 0.2430E+00, 0.2092E+00)( 0.8305E+00, 0.3919E+00)( 0.1213E+01, 0.3496E+00)( 0.1453E+01, 0.1519E+00)( 0.4058E+00, -0.3949E+00)( 0.4145E+01, 0.7077E+00)( ( 0.4918E+00, 0.1990E-02)( 0.2441E+00, 0.2037E+00)( 0.8304E+00, 0.3862E+00)( 0.1205E+01, 0.3517E+00)( 0.1452E+01, 0.1498E+00)( 0.4127E+00, -0.3939E+00)( 0.4144E+01, 0.6976E+00)( ( 0.4925E+00, 0.1990E-02)( 0.2458E+00, 0.1980E+00)( 0.8312E+00, 0.3797E+00)( 0.1194E+01, 0.3508E+00)( 0.1452E+01, 0.1474E+00)( 0.4214E+00, -0.3906E+00)( 0.4144E+01, 0.6852E+00)( ( 0.4933E+00, 0.1990E-02)( 0.2484E+00, 0.1923E+00)( 0.8329E+00, 0.3745E+00)( 0.1183E+01, 0.3453E+00)( 0.1452E+01, 0.1452E+00)( 0.4302E+00, -0.3852E+00)( 0.4146E+01, 0.6722E+00)( ( 0.4940E+00, 0.1990E-02)( 0.2512E+00, 0.1870E+00)( 0.8320E+00, 0.3696E+00)( 0.1173E+01, 0.3365E+00)( 0.1451E+01, 0.1433E+00)( 0.4395E+00, -0.3774E+00)( 0.4147E+01, 0.6590E+00)( ( 0.4948E+00, 0.1990E-02)( 0.2539E+00, 0.1813E+00)( 0.8298E+00, 0.3605E+00)( 0.1165E+01, 0.3243E+00)( 0.1450E+01, 0.1402E+00)( 0.4479E+00, -0.3649E+00)( 0.4147E+01, 0.6414E+00)( ( 0.4955E+00, 0.1990E-02)( 0.2576E+00, 0.1748E+00)( 0.8315E+00, 0.3471E+00)( 0.1162E+01, 0.3102E+00)( 0.1451E+01, 0.1359E+00)( 0.4506E+00, -0.3491E+00)( 0.4153E+01, 0.6189E+00)( ( 0.4963E+00, 0.1990E-02)( 0.2627E+00, 0.1688E+00)( 0.8388E+00, 0.3340E+00)( 0.1164E+01, 0.2976E+00)( 0.1453E+01, 0.1319E+00)( 0.4474E+00, -0.3352E+00)( 0.4166E+01, 0.5972E+00)( ( 0.4970E+00, 0.1990E-02)( 0.2687E+00, 0.1638E+00)( 0.8499E+00, 0.3237E+00)( 0.1167E+01, 0.2877E+00)( 0.1456E+01, 0.1289E+00)( 0.4414E+00, -0.3252E+00)( 0.4183E+01, 0.5790E+00)( ( 0.4977E+00, 0.1990E-02)( 0.2751E+00, 0.1601E+00)( 0.8632E+00, 0.3180E+00)( 0.1171E+01, 0.2805E+00)( 0.1460E+01, 0.1273E+00)( 0.4347E+00, -0.3191E+00)( 0.4204E+01, 0.5668E+00)( ( 0.4985E+00, 0.1990E-02)( 0.2810E+00, 0.1580E+00)( 0.8750E+00, 0.3172E+00)( 0.1174E+01, 0.2757E+00)( 0.1463E+01, 0.1272E+00)( 0.4296E+00, -0.3168E+00)( 0.4222E+01, 0.5613E+00)( ( 0.4992E+00, 0.1990E-02)( 0.2853E+00, 0.1565E+00)( 0.8830E+00, 0.3183E+00)( 0.1175E+01, 0.2716E+00)( 0.1464E+01, 0.1277E+00)( 0.4280E+00, -0.3157E+00)( 0.4235E+01, 0.5583E+00)( ( 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0.1426E+01, 0.2363E+00)( 0.1528E+01, 0.1112E+00)( 0.3425E+00, -0.1486E+00)( 0.4876E+01, 0.7133E+00)( ( 0.5542E+00, 0.1990E-02)( 0.5478E+00, 0.2082E+00)( 0.1016E+01, 0.3069E+00)( 0.1415E+01, 0.2401E+00)( 0.1522E+01, 0.1128E+00)( 0.3483E+00, -0.1514E+00)( 0.4849E+01, 0.7165E+00)( ( 0.5549E+00, 0.1990E-02)( 0.5408E+00, 0.2046E+00)( 0.1006E+01, 0.3044E+00)( 0.1402E+01, 0.2399E+00)( 0.1515E+01, 0.1119E+00)( 0.3554E+00, -0.1514E+00)( 0.4819E+01, 0.7095E+00)( ( 0.5557E+00, 0.1990E-02)( 0.5341E+00, 0.1978E+00)( 0.9957E+00, 0.2962E+00)( 0.1388E+01, 0.2353E+00)( 0.1509E+01, 0.1084E+00)( 0.3626E+00, -0.1483E+00)( 0.4790E+01, 0.6894E+00)( ( 0.5564E+00, 0.1990E-02)( 0.5308E+00, 0.1872E+00)( 0.9897E+00, 0.2826E+00)( 0.1378E+01, 0.2258E+00)( 0.1505E+01, 0.1021E+00)( 0.3683E+00, -0.1422E+00)( 0.4771E+01, 0.6555E+00)( ( 0.5572E+00, 0.1990E-02)( 0.5332E+00, 0.1763E+00)( 0.9905E+00, 0.2678E+00)( 0.1372E+01, 0.2142E+00)( 0.1503E+01, 0.9472E-01)( 0.3711E+00, -0.1347E+00)( 0.4770E+01, 0.6184E+00)( ( 0.5579E+00, 0.1990E-02)( 0.5391E+00, 0.1685E+00)( 0.9964E+00, 0.2562E+00)( 0.1370E+01, 0.2033E+00)( 0.1504E+01, 0.8812E-01)( 0.3714E+00, -0.1274E+00)( 0.4781E+01, 0.5887E+00)( ( 0.5587E+00, 0.1990E-02)( 0.5458E+00, 0.1640E+00)( 0.1004E+01, 0.2486E+00)( 0.1369E+01, 0.1935E+00)( 0.1507E+01, 0.8307E-01)( 0.3700E+00, -0.1213E+00)( 0.4796E+01, 0.5678E+00)( ( 0.5594E+00, 0.1990E-02)( 0.5523E+00, 0.1617E+00)( 0.1011E+01, 0.2444E+00)( 0.1371E+01, 0.1849E+00)( 0.1511E+01, 0.7980E-01)( 0.3679E+00, -0.1168E+00)( 0.4812E+01, 0.5540E+00)( ( 0.5601E+00, 0.1990E-02)( 0.5578E+00, 0.1612E+00)( 0.1016E+01, 0.2425E+00)( 0.1373E+01, 0.1774E+00)( 0.1514E+01, 0.7810E-01)( 0.3661E+00, -0.1135E+00)( 0.4826E+01, 0.5457E+00)( ( 0.5609E+00, 0.1990E-02)( 0.5617E+00, 0.1615E+00)( 0.1018E+01, 0.2407E+00)( 0.1375E+01, 0.1705E+00)( 0.1516E+01, 0.7714E-01)( 0.3652E+00, -0.1106E+00)( 0.4835E+01, 0.5393E+00)( ( 0.5616E+00, 0.1990E-02)( 0.5641E+00, 0.1611E+00)( 0.1018E+01, 0.2367E+00)( 0.1377E+01, 0.1638E+00)( 0.1516E+01, 0.7583E-01)( 0.3650E+00, -0.1072E+00)( 0.4841E+01, 0.5302E+00)( ( 0.5624E+00, 0.1990E-02)( 0.5667E+00, 0.1595E+00)( 0.1019E+01, 0.2303E+00)( 0.1380E+01, 0.1572E+00)( 0.1517E+01, 0.7363E-01)( 0.3647E+00, -0.1031E+00)( 0.4848E+01, 0.5175E+00)( #Vac0 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kk # I1 : 16 # ISPIN : 1 IELAST : 100 # E1,E2 : 0.48884 0.56237 EFERMI : 0.52560 EFCTR 1.000000 # FERMI : 0.52560 # TK = 100.0 Kelvin = 1.990 mRyd # ALAT : 6.57058 # INTERV X,Y,Z : 20 20 20 # NACLS : 70 ( 0.4888E+00, 0.1990E-02)( -0.4583E+00, -0.9013E-01)( -0.8598E+00, -0.2048E+00)( -0.1112E+01, -0.2822E+00)( -0.1492E+01, -0.1574E+00)( -0.2504E+00, 0.1653E+00)( -0.4172E+01, -0.5692E+00)( ( 0.4896E+00, 0.1990E-02)( -0.4591E+00, -0.8928E-01)( -0.8604E+00, -0.2016E+00)( -0.1111E+01, -0.2775E+00)( -0.1490E+01, -0.1569E+00)( -0.2513E+00, 0.1628E+00)( -0.4172E+01, -0.5624E+00)( ( 0.4903E+00, 0.1990E-02)( -0.4603E+00, -0.8739E-01)( -0.8631E+00, -0.1968E+00)( -0.1112E+01, -0.2716E+00)( -0.1488E+01, -0.1553E+00)( -0.2512E+00, 0.1597E+00)( -0.4175E+01, -0.5515E+00)( ( 0.4911E+00, 0.1990E-02)( -0.4621E+00, -0.8499E-01)( -0.8672E+00, -0.1929E+00)( -0.1113E+01, -0.2662E+00)( -0.1487E+01, -0.1542E+00)( -0.2506E+00, 0.1571E+00)( -0.4180E+01, -0.5412E+00)( ( 0.4918E+00, 0.1990E-02)( -0.4645E+00, -0.8217E-01)( -0.8712E+00, -0.1896E+00)( -0.1114E+01, -0.2601E+00)( -0.1486E+01, -0.1532E+00)( -0.2505E+00, 0.1546E+00)( -0.4186E+01, -0.5306E+00)( ( 0.4925E+00, 0.1990E-02)( -0.4677E+00, -0.7923E-01)( -0.8752E+00, -0.1866E+00)( -0.1115E+01, -0.2528E+00)( -0.1484E+01, -0.1517E+00)( -0.2503E+00, 0.1515E+00)( -0.4193E+01, -0.5188E+00)( ( 0.4933E+00, 0.1990E-02)( -0.4717E+00, -0.7661E-01)( -0.8791E+00, -0.1840E+00)( -0.1118E+01, -0.2459E+00)( -0.1482E+01, -0.1496E+00)( -0.2498E+00, 0.1485E+00)( -0.4201E+01, -0.5076E+00)( ( 0.4940E+00, 0.1990E-02)( -0.4760E+00, -0.7465E-01)( -0.8818E+00, -0.1815E+00)( -0.1120E+01, -0.2398E+00)( -0.1481E+01, -0.1470E+00)( -0.2496E+00, 0.1455E+00)( -0.4209E+01, -0.4974E+00)( ( 0.4948E+00, 0.1990E-02)( -0.4802E+00, -0.7313E-01)( -0.8835E+00, -0.1772E+00)( -0.1122E+01, -0.2319E+00)( -0.1480E+01, -0.1434E+00)( -0.2495E+00, 0.1414E+00)( -0.4215E+01, -0.4842E+00)( ( 0.4955E+00, 0.1990E-02)( -0.4843E+00, -0.7183E-01)( -0.8866E+00, -0.1706E+00)( -0.1126E+01, -0.2225E+00)( -0.1480E+01, -0.1393E+00)( -0.2480E+00, 0.1364E+00)( -0.4224E+01, -0.4677E+00)( ( 0.4963E+00, 0.1990E-02)( -0.4882E+00, -0.7059E-01)( -0.8923E+00, -0.1637E+00)( -0.1133E+01, -0.2139E+00)( -0.1481E+01, -0.1354E+00)( -0.2450E+00, 0.1320E+00)( -0.4239E+01, -0.4516E+00)( ( 0.4970E+00, 0.1990E-02)( -0.4922E+00, -0.6934E-01)( -0.9001E+00, -0.1579E+00)( -0.1141E+01, -0.2072E+00)( -0.1483E+01, -0.1323E+00)( -0.2411E+00, 0.1287E+00)( -0.4257E+01, -0.4379E+00)( ( 0.4977E+00, 0.1990E-02)( -0.4964E+00, -0.6842E-01)( -0.9091E+00, -0.1542E+00)( -0.1149E+01, -0.2031E+00)( -0.1485E+01, -0.1301E+00)( -0.2371E+00, 0.1268E+00)( -0.4277E+01, -0.4290E+00)( ( 0.4985E+00, 0.1990E-02)( -0.5003E+00, -0.6796E-01)( -0.9176E+00, -0.1527E+00)( -0.1157E+01, -0.2014E+00)( -0.1487E+01, -0.1291E+00)( -0.2339E+00, 0.1262E+00)( -0.4296E+01, -0.4250E+00)( ( 0.4992E+00, 0.1990E-02)( -0.5035E+00, -0.6741E-01)( -0.9245E+00, -0.1522E+00)( -0.1162E+01, -0.2005E+00)( -0.1488E+01, -0.1285E+00)( -0.2319E+00, 0.1259E+00)( -0.4310E+01, -0.4227E+00)( ( 0.5000E+00, 0.1990E-02)( -0.5063E+00, -0.6611E-01)( -0.9302E+00, -0.1514E+00)( -0.1165E+01, -0.1984E+00)( -0.1488E+01, -0.1272E+00)( -0.2310E+00, 0.1249E+00)( -0.4321E+01, -0.4181E+00)( ( 0.5007E+00, 0.1990E-02)( -0.5096E+00, -0.6402E-01)( -0.9356E+00, -0.1499E+00)( -0.1168E+01, -0.1945E+00)( -0.1489E+01, -0.1248E+00)( -0.2302E+00, 0.1228E+00)( -0.4332E+01, -0.4104E+00)( ( 0.5015E+00, 0.1990E-02)( -0.5138E+00, -0.6180E-01)( -0.9412E+00, -0.1476E+00)( -0.1172E+01, -0.1897E+00)( -0.1490E+01, -0.1218E+00)( -0.2287E+00, 0.1200E+00)( -0.4345E+01, -0.4008E+00)( ( 0.5022E+00, 0.1990E-02)( -0.5187E+00, -0.6006E-01)( -0.9478E+00, -0.1452E+00)( -0.1178E+01, -0.1855E+00)( -0.1492E+01, -0.1188E+00)( -0.2261E+00, 0.1172E+00)( -0.4362E+01, -0.3923E+00)( ( 0.5029E+00, 0.1990E-02)( -0.5237E+00, -0.5893E-01)( -0.9550E+00, -0.1435E+00)( -0.1183E+01, -0.1821E+00)( -0.1495E+01, -0.1166E+00)( -0.2230E+00, 0.1150E+00)( -0.4380E+01, -0.3861E+00)( ( 0.5037E+00, 0.1990E-02)( -0.5288E+00, -0.5832E-01)( -0.9624E+00, -0.1423E+00)( -0.1189E+01, -0.1787E+00)( -0.1498E+01, -0.1152E+00)( -0.2196E+00, 0.1133E+00)( -0.4398E+01, -0.3812E+00)( ( 0.5044E+00, 0.1990E-02)( -0.5335E+00, -0.5809E-01)( -0.9701E+00, -0.1418E+00)( -0.1195E+01, -0.1758E+00)( -0.1501E+01, -0.1146E+00)( -0.2161E+00, 0.1123E+00)( -0.4416E+01, -0.3780E+00)( ( 0.5052E+00, 0.1990E-02)( -0.5379E+00, -0.5797E-01)( -0.9777E+00, -0.1423E+00)( -0.1202E+01, -0.1738E+00)( -0.1503E+01, -0.1143E+00)( -0.2128E+00, 0.1119E+00)( -0.4434E+01, -0.3765E+00)( ( 0.5059E+00, 0.1990E-02)( -0.5421E+00, -0.5780E-01)( -0.9848E+00, -0.1435E+00)( -0.1208E+01, -0.1729E+00)( -0.1505E+01, -0.1143E+00)( -0.2098E+00, 0.1119E+00)( -0.4451E+01, -0.3766E+00)( ( 0.5067E+00, 0.1990E-02)( -0.5462E+00, -0.5745E-01)( -0.9911E+00, -0.1451E+00)( -0.1214E+01, -0.1728E+00)( -0.1507E+01, -0.1144E+00)( -0.2073E+00, 0.1122E+00)( -0.4466E+01, -0.3775E+00)( ( 0.5074E+00, 0.1990E-02)( -0.5506E+00, -0.5696E-01)( -0.9970E+00, -0.1465E+00)( -0.1219E+01, -0.1728E+00)( -0.1509E+01, -0.1145E+00)( -0.2050E+00, 0.1124E+00)( -0.4481E+01, -0.3783E+00)( ( 0.5081E+00, 0.1990E-02)( -0.5552E+00, -0.5674E-01)( -0.1003E+01, -0.1481E+00)( -0.1224E+01, -0.1734E+00)( -0.1511E+01, -0.1148E+00)( -0.2028E+00, 0.1130E+00)( -0.4496E+01, -0.3800E+00)( ( 0.5089E+00, 0.1990E-02)( -0.5598E+00, -0.5705E-01)( -0.1008E+01, -0.1500E+00)( -0.1228E+01, -0.1745E+00)( -0.1512E+01, -0.1155E+00)( -0.2011E+00, 0.1139E+00)( -0.4509E+01, -0.3832E+00)( ( 0.5096E+00, 0.1990E-02)( -0.5638E+00, -0.5763E-01)( -0.1013E+01, -0.1517E+00)( -0.1230E+01, -0.1753E+00)( -0.1513E+01, -0.1161E+00)( -0.2001E+00, 0.1146E+00)( -0.4520E+01, -0.3861E+00)( ( 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-0.1381E+01, -0.1578E+00)( -0.1550E+01, -0.1161E+00)( -0.1514E+00, 0.1041E+00)( -0.4916E+01, -0.6391E+00)( ( 0.5579E+00, 0.1990E-02)( -0.6766E+00, -0.2322E+00)( -0.1164E+01, -0.2131E+00)( -0.1385E+01, -0.1470E+00)( -0.1550E+01, -0.1086E+00)( -0.1509E+00, 0.9738E-01)( -0.4926E+01, -0.6036E+00)( ( 0.5587E+00, 0.1990E-02)( -0.6840E+00, -0.2196E+00)( -0.1168E+01, -0.2083E+00)( -0.1391E+01, -0.1392E+00)( -0.1552E+01, -0.1024E+00)( -0.1485E+00, 0.9197E-01)( -0.4944E+01, -0.5775E+00)( ( 0.5594E+00, 0.1990E-02)( -0.6932E+00, -0.2108E+00)( -0.1173E+01, -0.2058E+00)( -0.1398E+01, -0.1341E+00)( -0.1555E+01, -0.9789E-01)( -0.1450E+00, 0.8847E-01)( -0.4964E+01, -0.5601E+00)( ( 0.5601E+00, 0.1990E-02)( -0.7023E+00, -0.2059E+00)( -0.1176E+01, -0.2051E+00)( -0.1404E+01, -0.1310E+00)( -0.1558E+01, -0.9519E-01)( -0.1418E+00, 0.8692E-01)( -0.4982E+01, -0.5503E+00)( ( 0.5609E+00, 0.1990E-02)( -0.7100E+00, -0.2037E+00)( -0.1177E+01, -0.2050E+00)( -0.1409E+01, -0.1292E+00)( -0.1560E+01, -0.9353E-01)( -0.1398E+00, 0.8666E-01)( -0.4996E+01, -0.5447E+00)( ( 0.5616E+00, 0.1990E-02)( -0.7155E+00, -0.2024E+00)( -0.1176E+01, -0.2030E+00)( -0.1413E+01, -0.1276E+00)( -0.1560E+01, -0.9148E-01)( -0.1396E+00, 0.8628E-01)( -0.5004E+01, -0.5382E+00)( ( 0.5624E+00, 0.1990E-02)( -0.7201E+00, -0.2006E+00)( -0.1175E+01, -0.1975E+00)( -0.1416E+01, -0.1255E+00)( -0.1561E+01, -0.8795E-01)( -0.1401E+00, 0.8430E-01)( -0.5012E+01, -0.5273E+00)( #Vac0 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kk # I1 : 16 # ISPIN : 2 IELAST : 100 # E1,E2 : 0.48884 0.56237 EFERMI : 0.52560 EFCTR 1.000000 # FERMI : 0.52560 # TK = 100.0 Kelvin = 1.990 mRyd # ALAT : 6.57058 # INTERV X,Y,Z : 20 20 20 # NACLS : 70 ( 0.4888E+00, 0.1990E-02)( 0.4583E+00, 0.9013E-01)( 0.8598E+00, 0.2048E+00)( 0.1112E+01, 0.2822E+00)( 0.1492E+01, 0.1574E+00)( 0.2504E+00, -0.1653E+00)( 0.4172E+01, 0.5692E+00)( ( 0.4896E+00, 0.1990E-02)( 0.4591E+00, 0.8928E-01)( 0.8604E+00, 0.2016E+00)( 0.1111E+01, 0.2775E+00)( 0.1490E+01, 0.1569E+00)( 0.2513E+00, -0.1628E+00)( 0.4172E+01, 0.5624E+00)( ( 0.4903E+00, 0.1990E-02)( 0.4603E+00, 0.8739E-01)( 0.8631E+00, 0.1968E+00)( 0.1112E+01, 0.2716E+00)( 0.1488E+01, 0.1553E+00)( 0.2512E+00, -0.1597E+00)( 0.4175E+01, 0.5515E+00)( ( 0.4911E+00, 0.1990E-02)( 0.4621E+00, 0.8499E-01)( 0.8672E+00, 0.1929E+00)( 0.1113E+01, 0.2662E+00)( 0.1487E+01, 0.1542E+00)( 0.2506E+00, -0.1571E+00)( 0.4180E+01, 0.5412E+00)( ( 0.4918E+00, 0.1990E-02)( 0.4645E+00, 0.8217E-01)( 0.8712E+00, 0.1896E+00)( 0.1114E+01, 0.2601E+00)( 0.1486E+01, 0.1532E+00)( 0.2505E+00, -0.1546E+00)( 0.4186E+01, 0.5306E+00)( ( 0.4925E+00, 0.1990E-02)( 0.4677E+00, 0.7923E-01)( 0.8752E+00, 0.1866E+00)( 0.1115E+01, 0.2528E+00)( 0.1484E+01, 0.1517E+00)( 0.2503E+00, -0.1515E+00)( 0.4193E+01, 0.5188E+00)( ( 0.4933E+00, 0.1990E-02)( 0.4717E+00, 0.7661E-01)( 0.8791E+00, 0.1840E+00)( 0.1118E+01, 0.2459E+00)( 0.1482E+01, 0.1496E+00)( 0.2498E+00, -0.1485E+00)( 0.4201E+01, 0.5076E+00)( ( 0.4940E+00, 0.1990E-02)( 0.4760E+00, 0.7465E-01)( 0.8818E+00, 0.1815E+00)( 0.1120E+01, 0.2398E+00)( 0.1481E+01, 0.1470E+00)( 0.2496E+00, -0.1455E+00)( 0.4209E+01, 0.4974E+00)( ( 0.4948E+00, 0.1990E-02)( 0.4802E+00, 0.7313E-01)( 0.8835E+00, 0.1772E+00)( 0.1122E+01, 0.2319E+00)( 0.1480E+01, 0.1434E+00)( 0.2495E+00, -0.1414E+00)( 0.4215E+01, 0.4842E+00)( ( 0.4955E+00, 0.1990E-02)( 0.4843E+00, 0.7183E-01)( 0.8866E+00, 0.1706E+00)( 0.1126E+01, 0.2225E+00)( 0.1480E+01, 0.1393E+00)( 0.2480E+00, -0.1364E+00)( 0.4224E+01, 0.4677E+00)( ( 0.4963E+00, 0.1990E-02)( 0.4882E+00, 0.7059E-01)( 0.8923E+00, 0.1637E+00)( 0.1133E+01, 0.2139E+00)( 0.1481E+01, 0.1354E+00)( 0.2450E+00, -0.1320E+00)( 0.4239E+01, 0.4516E+00)( ( 0.4970E+00, 0.1990E-02)( 0.4922E+00, 0.6934E-01)( 0.9001E+00, 0.1579E+00)( 0.1141E+01, 0.2072E+00)( 0.1483E+01, 0.1323E+00)( 0.2411E+00, -0.1287E+00)( 0.4257E+01, 0.4379E+00)( ( 0.4977E+00, 0.1990E-02)( 0.4964E+00, 0.6842E-01)( 0.9091E+00, 0.1542E+00)( 0.1149E+01, 0.2031E+00)( 0.1485E+01, 0.1301E+00)( 0.2371E+00, -0.1268E+00)( 0.4277E+01, 0.4290E+00)( ( 0.4985E+00, 0.1990E-02)( 0.5003E+00, 0.6796E-01)( 0.9176E+00, 0.1527E+00)( 0.1157E+01, 0.2014E+00)( 0.1487E+01, 0.1291E+00)( 0.2339E+00, -0.1262E+00)( 0.4296E+01, 0.4250E+00)( ( 0.4992E+00, 0.1990E-02)( 0.5035E+00, 0.6741E-01)( 0.9245E+00, 0.1522E+00)( 0.1162E+01, 0.2005E+00)( 0.1488E+01, 0.1285E+00)( 0.2319E+00, -0.1259E+00)( 0.4310E+01, 0.4227E+00)( ( 0.5000E+00, 0.1990E-02)( 0.5063E+00, 0.6611E-01)( 0.9302E+00, 0.1514E+00)( 0.1165E+01, 0.1984E+00)( 0.1488E+01, 0.1272E+00)( 0.2310E+00, -0.1249E+00)( 0.4321E+01, 0.4181E+00)( ( 0.5007E+00, 0.1990E-02)( 0.5096E+00, 0.6402E-01)( 0.9356E+00, 0.1499E+00)( 0.1168E+01, 0.1945E+00)( 0.1489E+01, 0.1248E+00)( 0.2302E+00, -0.1228E+00)( 0.4332E+01, 0.4104E+00)( ( 0.5015E+00, 0.1990E-02)( 0.5138E+00, 0.6180E-01)( 0.9412E+00, 0.1476E+00)( 0.1172E+01, 0.1897E+00)( 0.1490E+01, 0.1218E+00)( 0.2287E+00, -0.1200E+00)( 0.4345E+01, 0.4008E+00)( ( 0.5022E+00, 0.1990E-02)( 0.5187E+00, 0.6006E-01)( 0.9478E+00, 0.1452E+00)( 0.1178E+01, 0.1855E+00)( 0.1492E+01, 0.1188E+00)( 0.2261E+00, -0.1172E+00)( 0.4362E+01, 0.3923E+00)( ( 0.5029E+00, 0.1990E-02)( 0.5237E+00, 0.5893E-01)( 0.9550E+00, 0.1435E+00)( 0.1183E+01, 0.1821E+00)( 0.1495E+01, 0.1166E+00)( 0.2230E+00, -0.1150E+00)( 0.4380E+01, 0.3861E+00)( ( 0.5037E+00, 0.1990E-02)( 0.5288E+00, 0.5832E-01)( 0.9624E+00, 0.1423E+00)( 0.1189E+01, 0.1787E+00)( 0.1498E+01, 0.1152E+00)( 0.2196E+00, -0.1133E+00)( 0.4398E+01, 0.3812E+00)( ( 0.5044E+00, 0.1990E-02)( 0.5335E+00, 0.5809E-01)( 0.9701E+00, 0.1418E+00)( 0.1195E+01, 0.1758E+00)( 0.1501E+01, 0.1146E+00)( 0.2161E+00, -0.1123E+00)( 0.4416E+01, 0.3780E+00)( ( 0.5052E+00, 0.1990E-02)( 0.5379E+00, 0.5797E-01)( 0.9777E+00, 0.1423E+00)( 0.1202E+01, 0.1738E+00)( 0.1503E+01, 0.1143E+00)( 0.2128E+00, -0.1119E+00)( 0.4434E+01, 0.3765E+00)( ( 0.5059E+00, 0.1990E-02)( 0.5421E+00, 0.5780E-01)( 0.9848E+00, 0.1435E+00)( 0.1208E+01, 0.1729E+00)( 0.1505E+01, 0.1143E+00)( 0.2098E+00, -0.1119E+00)( 0.4451E+01, 0.3766E+00)( ( 0.5067E+00, 0.1990E-02)( 0.5462E+00, 0.5745E-01)( 0.9911E+00, 0.1451E+00)( 0.1214E+01, 0.1728E+00)( 0.1507E+01, 0.1144E+00)( 0.2073E+00, -0.1122E+00)( 0.4466E+01, 0.3775E+00)( ( 0.5074E+00, 0.1990E-02)( 0.5506E+00, 0.5696E-01)( 0.9970E+00, 0.1465E+00)( 0.1219E+01, 0.1728E+00)( 0.1509E+01, 0.1145E+00)( 0.2050E+00, -0.1124E+00)( 0.4481E+01, 0.3783E+00)( ( 0.5081E+00, 0.1990E-02)( 0.5552E+00, 0.5674E-01)( 0.1003E+01, 0.1481E+00)( 0.1224E+01, 0.1734E+00)( 0.1511E+01, 0.1148E+00)( 0.2028E+00, -0.1130E+00)( 0.4496E+01, 0.3800E+00)( ( 0.5089E+00, 0.1990E-02)( 0.5598E+00, 0.5705E-01)( 0.1008E+01, 0.1500E+00)( 0.1228E+01, 0.1745E+00)( 0.1512E+01, 0.1155E+00)( 0.2011E+00, -0.1139E+00)( 0.4509E+01, 0.3832E+00)( ( 0.5096E+00, 0.1990E-02)( 0.5638E+00, 0.5763E-01)( 0.1013E+01, 0.1517E+00)( 0.1230E+01, 0.1753E+00)( 0.1513E+01, 0.1161E+00)( 0.2001E+00, -0.1146E+00)( 0.4520E+01, 0.3861E+00)( ( 0.5104E+00, 0.1990E-02)( 0.5674E+00, 0.5819E-01)( 0.1017E+01, 0.1532E+00)( 0.1232E+01, 0.1754E+00)( 0.1514E+01, 0.1163E+00)( 0.1993E+00, -0.1148E+00)( 0.4530E+01, 0.3883E+00)( ( 0.5111E+00, 0.1990E-02)( 0.5705E+00, 0.5837E-01)( 0.1022E+01, 0.1547E+00)( 0.1233E+01, 0.1747E+00)( 0.1514E+01, 0.1164E+00)( 0.1986E+00, -0.1149E+00)( 0.4538E+01, 0.3894E+00)( ( 0.5119E+00, 0.1990E-02)( 0.5734E+00, 0.5782E-01)( 0.1026E+01, 0.1556E+00)( 0.1234E+01, 0.1727E+00)( 0.1515E+01, 0.1161E+00)( 0.1981E+00, -0.1144E+00)( 0.4546E+01, 0.3879E+00)( ( 0.5126E+00, 0.1990E-02)( 0.5768E+00, 0.5667E-01)( 0.1030E+01, 0.1559E+00)( 0.1236E+01, 0.1694E+00)( 0.1515E+01, 0.1154E+00)( 0.1971E+00, -0.1135E+00)( 0.4555E+01, 0.3839E+00)( ( 0.5133E+00, 0.1990E-02)( 0.5808E+00, 0.5539E-01)( 0.1036E+01, 0.1563E+00)( 0.1239E+01, 0.1657E+00)( 0.1516E+01, 0.1147E+00)( 0.1954E+00, -0.1126E+00)( 0.4567E+01, 0.3795E+00)( ( 0.5141E+00, 0.1990E-02)( 0.5853E+00, 0.5437E-01)( 0.1042E+01, 0.1576E+00)( 0.1244E+01, 0.1628E+00)( 0.1518E+01, 0.1142E+00)( 0.1933E+00, -0.1122E+00)( 0.4582E+01, 0.3767E+00)( ( 0.5148E+00, 0.1990E-02)( 0.5899E+00, 0.5356E-01)( 0.1048E+01, 0.1597E+00)( 0.1249E+01, 0.1611E+00)( 0.1520E+01, 0.1141E+00)( 0.1910E+00, -0.1125E+00)( 0.4597E+01, 0.3760E+00)( ( 0.5156E+00, 0.1990E-02)( 0.5947E+00, 0.5284E-01)( 0.1054E+01, 0.1622E+00)( 0.1254E+01, 0.1606E+00)( 0.1521E+01, 0.1144E+00)( 0.1890E+00, -0.1133E+00)( 0.4613E+01, 0.3767E+00)( ( 0.5163E+00, 0.1990E-02)( 0.5996E+00, 0.5229E-01)( 0.1060E+01, 0.1656E+00)( 0.1259E+01, 0.1610E+00)( 0.1523E+01, 0.1152E+00)( 0.1871E+00, -0.1147E+00)( 0.4628E+01, 0.3795E+00)( ( 0.5171E+00, 0.1990E-02)( 0.6046E+00, 0.5199E-01)( 0.1066E+01, 0.1706E+00)( 0.1262E+01, 0.1622E+00)( 0.1524E+01, 0.1168E+00)( 0.1858E+00, -0.1167E+00)( 0.4643E+01, 0.3849E+00)( ( 0.5178E+00, 0.1990E-02)( 0.6097E+00, 0.5195E-01)( 0.1071E+01, 0.1770E+00)( 0.1265E+01, 0.1633E+00)( 0.1525E+01, 0.1187E+00)( 0.1853E+00, -0.1190E+00)( 0.4655E+01, 0.3919E+00)( ( 0.5185E+00, 0.1990E-02)( 0.6145E+00, 0.5213E-01)( 0.1074E+01, 0.1843E+00)( 0.1266E+01, 0.1642E+00)( 0.1525E+01, 0.1209E+00)( 0.1855E+00, -0.1212E+00)( 0.4665E+01, 0.4003E+00)( ( 0.5193E+00, 0.1990E-02)( 0.6190E+00, 0.5228E-01)( 0.1074E+01, 0.1920E+00)( 0.1267E+01, 0.1649E+00)( 0.1524E+01, 0.1233E+00)( 0.1864E+00, -0.1237E+00)( 0.4671E+01, 0.4089E+00)( ( 0.5200E+00, 0.1990E-02)( 0.6233E+00, 0.5197E-01)( 0.1073E+01, 0.1988E+00)( 0.1267E+01, 0.1651E+00)( 0.1522E+01, 0.1256E+00)( 0.1885E+00, -0.1260E+00)( 0.4674E+01, 0.4156E+00)( ( 0.5208E+00, 0.1990E-02)( 0.6279E+00, 0.5110E-01)( 0.1070E+01, 0.2039E+00)( 0.1266E+01, 0.1641E+00)( 0.1519E+01, 0.1270E+00)( 0.1916E+00, -0.1276E+00)( 0.4674E+01, 0.4185E+00)( ( 0.5215E+00, 0.1990E-02)( 0.6332E+00, 0.4998E-01)( 0.1066E+01, 0.2073E+00)( 0.1266E+01, 0.1620E+00)( 0.1515E+01, 0.1272E+00)( 0.1955E+00, -0.1282E+00)( 0.4675E+01, 0.4182E+00)( ( 0.5223E+00, 0.1990E-02)( 0.6392E+00, 0.4905E-01)( 0.1061E+01, 0.2092E+00)( 0.1265E+01, 0.1589E+00)( 0.1511E+01, 0.1262E+00)( 0.2001E+00, -0.1277E+00)( 0.4676E+01, 0.4157E+00)( ( 0.5230E+00, 0.1990E-02)( 0.6458E+00, 0.4869E-01)( 0.1056E+01, 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0.1844E+00)( 0.1187E+01, 0.1913E+00)( 0.1432E+01, 0.1393E+00)( 0.1596E+01, 0.8620E-01)( 0.1227E+00, -0.7378E-01)( 0.5190E+01, 0.5274E+00)( ( 0.5445E+00, 0.1990E-02)( 0.8566E+00, 0.2074E+00)( 0.1188E+01, 0.1958E+00)( 0.1434E+01, 0.1472E+00)( 0.1597E+01, 0.9064E-01)( 0.1206E+00, -0.7655E-01)( 0.5197E+01, 0.5645E+00)( ( 0.5453E+00, 0.1990E-02)( 0.8531E+00, 0.2329E+00)( 0.1189E+01, 0.1999E+00)( 0.1435E+01, 0.1553E+00)( 0.1598E+01, 0.9544E-01)( 0.1183E+00, -0.7971E-01)( 0.5194E+01, 0.6038E+00)( ( 0.5460E+00, 0.1990E-02)( 0.8408E+00, 0.2552E+00)( 0.1191E+01, 0.2046E+00)( 0.1432E+01, 0.1628E+00)( 0.1598E+01, 0.1004E+00)( 0.1167E+00, -0.8351E-01)( 0.5179E+01, 0.6395E+00)( ( 0.5468E+00, 0.1990E-02)( 0.8238E+00, 0.2700E+00)( 0.1191E+01, 0.2096E+00)( 0.1428E+01, 0.1680E+00)( 0.1597E+01, 0.1049E+00)( 0.1162E+00, -0.8734E-01)( 0.5156E+01, 0.6651E+00)( ( 0.5475E+00, 0.1990E-02)( 0.8070E+00, 0.2779E+00)( 0.1189E+01, 0.2142E+00)( 0.1424E+01, 0.1707E+00)( 0.1595E+01, 0.1083E+00)( 0.1165E+00, 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0.2255E+00)( 0.1422E+01, 0.1780E+00)( 0.1591E+01, 0.1231E+00)( 0.1146E+00, -0.1077E+00)( 0.5079E+01, 0.7084E+00)( ( 0.5527E+00, 0.1990E-02)( 0.7507E+00, 0.2964E+00)( 0.1192E+01, 0.2316E+00)( 0.1419E+01, 0.1827E+00)( 0.1588E+01, 0.1281E+00)( 0.1170E+00, -0.1130E+00)( 0.5067E+01, 0.7258E+00)( ( 0.5535E+00, 0.1990E-02)( 0.7373E+00, 0.3025E+00)( 0.1188E+01, 0.2375E+00)( 0.1414E+01, 0.1868E+00)( 0.1582E+01, 0.1323E+00)( 0.1217E+00, -0.1177E+00)( 0.5044E+01, 0.7414E+00)( ( 0.5542E+00, 0.1990E-02)( 0.7198E+00, 0.3035E+00)( 0.1182E+01, 0.2409E+00)( 0.1407E+01, 0.1889E+00)( 0.1575E+01, 0.1344E+00)( 0.1285E+00, -0.1204E+00)( 0.5012E+01, 0.7472E+00)( ( 0.5549E+00, 0.1990E-02)( 0.7018E+00, 0.2979E+00)( 0.1174E+01, 0.2409E+00)( 0.1397E+01, 0.1877E+00)( 0.1567E+01, 0.1338E+00)( 0.1360E+00, -0.1204E+00)( 0.4976E+01, 0.7398E+00)( ( 0.5557E+00, 0.1990E-02)( 0.6858E+00, 0.2861E+00)( 0.1166E+01, 0.2371E+00)( 0.1388E+01, 0.1816E+00)( 0.1559E+01, 0.1304E+00)( 0.1434E+00, -0.1174E+00)( 0.4943E+01, 0.7177E+00)( ( 0.5564E+00, 0.1990E-02)( 0.6751E+00, 0.2683E+00)( 0.1161E+01, 0.2294E+00)( 0.1381E+01, 0.1705E+00)( 0.1553E+01, 0.1239E+00)( 0.1490E+00, -0.1115E+00)( 0.4920E+01, 0.6808E+00)( ( 0.5572E+00, 0.1990E-02)( 0.6726E+00, 0.2489E+00)( 0.1161E+01, 0.2205E+00)( 0.1381E+01, 0.1578E+00)( 0.1550E+01, 0.1161E+00)( 0.1514E+00, -0.1041E+00)( 0.4916E+01, 0.6391E+00)( ( 0.5579E+00, 0.1990E-02)( 0.6766E+00, 0.2322E+00)( 0.1164E+01, 0.2131E+00)( 0.1385E+01, 0.1470E+00)( 0.1550E+01, 0.1086E+00)( 0.1509E+00, -0.9738E-01)( 0.4926E+01, 0.6036E+00)( ( 0.5587E+00, 0.1990E-02)( 0.6840E+00, 0.2196E+00)( 0.1168E+01, 0.2083E+00)( 0.1391E+01, 0.1392E+00)( 0.1552E+01, 0.1024E+00)( 0.1485E+00, -0.9197E-01)( 0.4944E+01, 0.5775E+00)( ( 0.5594E+00, 0.1990E-02)( 0.6932E+00, 0.2108E+00)( 0.1173E+01, 0.2058E+00)( 0.1398E+01, 0.1341E+00)( 0.1555E+01, 0.9789E-01)( 0.1450E+00, -0.8847E-01)( 0.4964E+01, 0.5601E+00)( ( 0.5601E+00, 0.1990E-02)( 0.7023E+00, 0.2059E+00)( 0.1176E+01, 0.2051E+00)( 0.1404E+01, 0.1310E+00)( 0.1558E+01, 0.9519E-01)( 0.1418E+00, -0.8692E-01)( 0.4982E+01, 0.5503E+00)( ( 0.5609E+00, 0.1990E-02)( 0.7100E+00, 0.2037E+00)( 0.1177E+01, 0.2050E+00)( 0.1409E+01, 0.1292E+00)( 0.1560E+01, 0.9353E-01)( 0.1398E+00, -0.8666E-01)( 0.4996E+01, 0.5447E+00)( ( 0.5616E+00, 0.1990E-02)( 0.7155E+00, 0.2024E+00)( 0.1176E+01, 0.2030E+00)( 0.1413E+01, 0.1276E+00)( 0.1560E+01, 0.9148E-01)( 0.1396E+00, -0.8628E-01)( 0.5004E+01, 0.5382E+00)( ( 0.5624E+00, 0.1990E-02)( 0.7201E+00, 0.2006E+00)( 0.1175E+01, 0.1975E+00)( 0.1416E+01, 0.1255E+00)( 0.1561E+01, 0.8795E-01)( 0.1401E+00, -0.8430E-01)( 0.5012E+01, 0.5273E+00)( PK!q&!!)masci_tools/tests/files/interpol/new3.dos#Mo42 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kk # I1 : 1 # ISPIN : 1 IELAST : 100 # E1,E2 : 0.48884 0.56237 EFERMI : 0.525600 EFCTR 1.000000 # FERMI : 0.52560 # TK = 100.0 Kelvin = 1.990 mRyd # ALAT : 6.57058 # INTERV X,Y,Z : 20 20 20 # NACLS : 70 0.489600E+00 -0.468764E+01 -0.614598E-01 -0.453761E+00 -0.405489E+01 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-0.279179E+00 0.303821E-01 0.559400E+00 -0.575486E+01 -0.511386E-01 -0.261467E+00 -0.519687E+01 -0.273521E+00 0.279857E-01 0.560100E+00 -0.593546E+01 -0.544362E-01 -0.267271E+00 -0.536306E+01 -0.280437E+00 0.295200E-01 0.560900E+00 -0.606100E+01 -0.564621E-01 -0.273805E+00 -0.547553E+01 -0.288243E+00 0.323650E-01 0.561600E+00 -0.599422E+01 -0.562887E-01 -0.273480E+00 -0.541097E+01 -0.287019E+00 0.336006E-01 #Mo42 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kk # I1 : 1 # ISPIN : 2 IELAST : 100 # E1,E2 : 0.48884 0.56237 EFERMI : 0.525600 EFCTR 1.000000 # FERMI : 0.52560 # TK = 100.0 Kelvin = 1.990 mRyd # ALAT : 6.57058 # INTERV X,Y,Z : 20 20 20 # NACLS : 70 0.489600E+00 0.468764E+01 0.614598E-01 0.453761E+00 0.405489E+01 0.191057E+00 -0.744207E-01 0.490300E+00 0.454427E+01 0.600533E-01 0.443299E+00 0.392632E+01 0.185425E+00 -0.720544E-01 0.491100E+00 0.440653E+01 0.571694E-01 0.431428E+00 0.380671E+01 0.180814E+00 -0.682786E-01 0.491800E+00 0.423503E+01 0.532315E-01 0.419774E+00 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0.454992E+00 0.672192E+01 0.391394E+00 -0.510556E-01 0.557200E+00 0.666068E+01 0.432771E-01 0.380668E+00 0.593984E+01 0.342607E+00 -0.438786E-01 0.557900E+00 0.604560E+01 0.447719E-01 0.318860E+00 0.541367E+01 0.303606E+00 -0.363106E-01 0.558700E+00 0.574304E+01 0.472300E-01 0.277111E+00 0.516832E+01 0.279179E+00 -0.303821E-01 0.559400E+00 0.575486E+01 0.511386E-01 0.261467E+00 0.519687E+01 0.273521E+00 -0.279857E-01 0.560100E+00 0.593546E+01 0.544362E-01 0.267271E+00 0.536306E+01 0.280437E+00 -0.295200E-01 0.560900E+00 0.606100E+01 0.564621E-01 0.273805E+00 0.547553E+01 0.288243E+00 -0.323650E-01 0.561600E+00 0.599422E+01 0.562887E-01 0.273480E+00 0.541097E+01 0.287019E+00 -0.336006E-01 #Mo42 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kk # I1 : 2 # ISPIN : 1 IELAST : 100 # E1,E2 : 0.48884 0.56237 EFERMI : 0.525600 EFCTR 1.000000 # FERMI : 0.52560 # TK = 100.0 Kelvin = 1.990 mRyd # ALAT : 6.57058 # INTERV X,Y,Z : 20 20 20 # NACLS : 70 0.489600E+00 -0.481132E+01 -0.690528E-01 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-0.279345E+00 -0.521781E+01 -0.272900E+00 0.299750E-01 0.559400E+00 -0.578209E+01 -0.628336E-01 -0.261203E+00 -0.521884E+01 -0.266421E+00 0.283529E-01 0.560100E+00 -0.590426E+01 -0.665975E-01 -0.263658E+00 -0.533062E+01 -0.272494E+00 0.307825E-01 0.560900E+00 -0.596337E+01 -0.698750E-01 -0.266785E+00 -0.538274E+01 -0.280621E+00 0.345307E-01 0.561600E+00 -0.582856E+01 -0.709244E-01 -0.265739E+00 -0.524981E+01 -0.280175E+00 0.373337E-01 #Mo42 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kk # I1 : 2 # ISPIN : 2 IELAST : 100 # E1,E2 : 0.48884 0.56237 EFERMI : 0.525600 EFCTR 1.000000 # FERMI : 0.52560 # TK = 100.0 Kelvin = 1.990 mRyd # ALAT : 6.57058 # INTERV X,Y,Z : 20 20 20 # NACLS : 70 0.489600E+00 0.481132E+01 0.690528E-01 0.435968E+00 0.417846E+01 0.216843E+00 -0.886300E-01 0.490300E+00 0.467908E+01 0.680490E-01 0.426016E+00 0.406079E+01 0.211100E+00 -0.858062E-01 0.491100E+00 0.455271E+01 0.659135E-01 0.422745E+00 0.394166E+01 0.205257E+00 -0.838121E-01 0.491800E+00 0.437924E+01 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0.756674E+01 0.703006E-01 0.452818E+00 0.671685E+01 0.377162E+00 -0.509037E-01 0.557200E+00 0.666526E+01 0.631764E-01 0.382442E+00 0.593431E+01 0.328643E+00 -0.425650E-01 0.557900E+00 0.608284E+01 0.607269E-01 0.321273E+00 0.544293E+01 0.293763E+00 -0.353025E-01 0.558700E+00 0.580122E+01 0.603636E-01 0.279345E+00 0.521781E+01 0.272900E+00 -0.299750E-01 0.559400E+00 0.578209E+01 0.628336E-01 0.261203E+00 0.521884E+01 0.266421E+00 -0.283529E-01 0.560100E+00 0.590426E+01 0.665975E-01 0.263658E+00 0.533062E+01 0.272494E+00 -0.307825E-01 0.560900E+00 0.596337E+01 0.698750E-01 0.266785E+00 0.538274E+01 0.280621E+00 -0.345307E-01 0.561600E+00 0.582856E+01 0.709244E-01 0.265739E+00 0.524981E+01 0.280175E+00 -0.373337E-01 #Te52 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kk # I1 : 3 # ISPIN : 1 IELAST : 100 # E1,E2 : 0.48884 0.56237 EFERMI : 0.525600 EFCTR 1.000000 # FERMI : 0.52560 # TK = 100.0 Kelvin = 1.990 mRyd # ALAT : 6.57058 # INTERV X,Y,Z : 20 20 20 # NACLS : 70 0.489600E+00 -0.169363E+01 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-0.941622E+00 -0.174121E+00 -0.160550E+00 0.189951E-01 0.559400E+00 -0.122454E+01 -0.273537E-01 -0.885640E+00 -0.171443E+00 -0.159093E+00 0.195967E-01 0.560100E+00 -0.123399E+01 -0.287307E-01 -0.891292E+00 -0.174706E+00 -0.161112E+00 0.208958E-01 0.560900E+00 -0.124961E+01 -0.291406E-01 -0.908013E+00 -0.173350E+00 -0.161000E+00 0.219839E-01 0.561600E+00 -0.126615E+01 -0.307966E-01 -0.931112E+00 -0.169150E+00 -0.158044E+00 0.228176E-01 #Te52 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kk # I1 : 3 # ISPIN : 2 IELAST : 100 # E1,E2 : 0.48884 0.56237 EFERMI : 0.525600 EFCTR 1.000000 # FERMI : 0.52560 # TK = 100.0 Kelvin = 1.990 mRyd # ALAT : 6.57058 # INTERV X,Y,Z : 20 20 20 # NACLS : 70 0.489600E+00 0.169363E+01 0.866043E-01 0.134416E+01 0.159850E+00 0.139014E+00 -0.333850E-01 0.490300E+00 0.165364E+01 0.845463E-01 0.131034E+01 0.155650E+00 0.135381E+00 -0.325469E-01 0.491100E+00 0.163541E+01 0.836164E-01 0.130036E+01 0.148407E+00 0.131493E+00 -0.296964E-01 0.491800E+00 0.162921E+01 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0.185381E+01 0.419939E-01 0.138632E+01 0.228462E+00 0.215069E+00 -0.172358E-01 0.557200E+00 0.161506E+01 0.356834E-01 0.120446E+01 0.201893E+00 0.191364E+00 -0.176175E-01 0.557900E+00 0.142435E+01 0.321076E-01 0.105424E+01 0.185519E+00 0.172325E+00 -0.188603E-01 0.558700E+00 0.128707E+01 0.284564E-01 0.941622E+00 0.174121E+00 0.160550E+00 -0.189951E-01 0.559400E+00 0.122454E+01 0.273537E-01 0.885640E+00 0.171443E+00 0.159093E+00 -0.195967E-01 0.560100E+00 0.123399E+01 0.287307E-01 0.891292E+00 0.174706E+00 0.161112E+00 -0.208958E-01 0.560900E+00 0.124961E+01 0.291406E-01 0.908013E+00 0.173350E+00 0.161000E+00 -0.219839E-01 0.561600E+00 0.126615E+01 0.307966E-01 0.931112E+00 0.169150E+00 0.158044E+00 -0.228176E-01 #Te52 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kk # I1 : 4 # ISPIN : 1 IELAST : 100 # E1,E2 : 0.48884 0.56237 EFERMI : 0.525600 EFCTR 1.000000 # FERMI : 0.52560 # TK = 100.0 Kelvin = 1.990 mRyd # ALAT : 6.57058 # INTERV X,Y,Z : 20 20 20 # NACLS : 70 0.489600E+00 -0.266391E+01 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0.551200E+00 -0.265153E+01 -0.410899E-01 -0.216395E+01 -0.241913E+00 -0.163256E+00 -0.407900E-01 0.552000E+00 -0.279409E+01 -0.435638E-01 -0.228305E+01 -0.255586E+00 -0.173586E+00 -0.401414E-01 0.552700E+00 -0.296241E+01 -0.468332E-01 -0.242547E+01 -0.267737E+00 -0.184737E+00 -0.376806E-01 0.553500E+00 -0.319026E+01 -0.501120E-01 -0.262070E+01 -0.280521E+00 -0.197321E+00 -0.404693E-01 0.554200E+00 -0.329744E+01 -0.516577E-01 -0.271479E+01 -0.286286E+00 -0.204007E+00 -0.392486E-01 0.554900E+00 -0.323292E+01 -0.510371E-01 -0.266498E+01 -0.285519E+00 -0.199275E+00 -0.325525E-01 0.555700E+00 -0.315348E+01 -0.496768E-01 -0.260178E+01 -0.281629E+00 -0.191664E+00 -0.284429E-01 0.556400E+00 -0.281985E+01 -0.458699E-01 -0.232649E+01 -0.250994E+00 -0.167094E+00 -0.287406E-01 0.557200E+00 -0.249334E+01 -0.411884E-01 -0.206360E+01 -0.214871E+00 -0.139557E+00 -0.350636E-01 0.557900E+00 -0.221674E+01 -0.376263E-01 -0.183137E+01 -0.190000E+00 -0.118363E+00 -0.377750E-01 0.558700E+00 -0.202402E+01 -0.340525E-01 -0.167098E+01 -0.175514E+00 -0.105143E+00 -0.405736E-01 0.559400E+00 -0.192991E+01 -0.322326E-01 -0.158745E+01 -0.172336E+00 -0.994429E-01 -0.392071E-01 0.560100E+00 -0.191789E+01 -0.324112E-01 -0.157276E+01 -0.179031E+00 -0.994187E-01 -0.330394E-01 0.560900E+00 -0.190094E+01 -0.316287E-01 -0.155968E+01 -0.185150E+00 -0.980071E-01 -0.267279E-01 0.561600E+00 -0.184918E+01 -0.317450E-01 -0.151183E+01 -0.186981E+00 -0.983500E-01 -0.200056E-01 #Te52 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kk # I1 : 4 # ISPIN : 2 IELAST : 100 # E1,E2 : 0.48884 0.56237 EFERMI : 0.525600 EFCTR 1.000000 # FERMI : 0.52560 # TK = 100.0 Kelvin = 1.990 mRyd # ALAT : 6.57058 # INTERV X,Y,Z : 20 20 20 # NACLS : 70 0.489600E+00 0.266391E+01 0.963057E-01 0.244144E+01 0.195000E+00 0.134700E+00 -0.202393E+00 0.490300E+00 0.257836E+01 0.926581E-01 0.236107E+01 0.190856E+00 0.130656E+00 -0.195333E+00 0.491100E+00 0.252479E+01 0.917136E-01 0.231274E+01 0.187479E+00 0.126357E+00 -0.192829E+00 0.491800E+00 0.247526E+01 0.912543E-01 0.226921E+01 0.181957E+00 0.121936E+00 -0.189886E+00 0.492500E+00 0.240683E+01 0.888569E-01 0.221051E+01 0.174625E+00 0.117625E+00 -0.183894E+00 0.493300E+00 0.233704E+01 0.863714E-01 0.215636E+01 0.164350E+00 0.110471E+00 -0.179670E+00 0.494000E+00 0.230115E+01 0.824687E-01 0.212405E+01 0.159850E+00 0.108938E+00 -0.174499E+00 0.494800E+00 0.224604E+01 0.771243E-01 0.207294E+01 0.154329E+00 0.109014E+00 -0.167511E+00 0.495500E+00 0.216679E+01 0.707769E-01 0.199171E+01 0.151650E+00 0.107825E+00 -0.156332E+00 0.496300E+00 0.204244E+01 0.653914E-01 0.187592E+01 0.144207E+00 0.102993E+00 -0.145730E+00 0.497000E+00 0.192359E+01 0.621507E-01 0.176633E+01 0.135143E+00 0.966500E-01 -0.137745E+00 0.497700E+00 0.188834E+01 0.612069E-01 0.173573E+01 0.132731E+00 0.939500E-01 -0.135540E+00 0.498500E+00 0.189275E+01 0.607964E-01 0.174349E+01 0.133186E+00 0.925500E-01 -0.136941E+00 0.499200E+00 0.195916E+01 0.615588E-01 0.180408E+01 0.137394E+00 0.951813E-01 -0.140854E+00 0.500000E+00 0.195109E+01 0.604586E-01 0.180456E+01 0.133250E+00 0.925029E-01 -0.140753E+00 0.500700E+00 0.190221E+01 0.581587E-01 0.176559E+01 0.127706E+00 0.883837E-01 -0.136527E+00 0.501500E+00 0.180917E+01 0.539664E-01 0.168502E+01 0.117243E+00 0.819071E-01 -0.129546E+00 0.502200E+00 0.176569E+01 0.500129E-01 0.164839E+01 0.109379E+00 0.805571E-01 -0.123146E+00 0.502900E+00 0.179789E+01 0.480106E-01 0.167501E+01 0.111288E+00 0.845238E-01 -0.120481E+00 0.503700E+00 0.180418E+01 0.456821E-01 0.168034E+01 0.110743E+00 0.862929E-01 -0.117251E+00 0.504400E+00 0.182026E+01 0.455538E-01 0.169067E+01 0.113319E+00 0.866413E-01 -0.116657E+00 0.505200E+00 0.178649E+01 0.442150E-01 0.166424E+01 0.110364E+00 0.830914E-01 -0.115604E+00 0.505900E+00 0.179109E+01 0.439213E-01 0.167248E+01 0.111219E+00 0.829275E-01 -0.117247E+00 0.506700E+00 0.177639E+01 0.422150E-01 0.166397E+01 0.108064E+00 0.793500E-01 -0.117420E+00 0.507400E+00 0.177286E+01 0.412850E-01 0.166813E+01 0.103721E+00 0.767186E-01 -0.117162E+00 0.508100E+00 0.180960E+01 0.417244E-01 0.170645E+01 0.103788E+00 0.761863E-01 -0.118039E+00 0.508900E+00 0.186192E+01 0.415664E-01 0.175777E+01 0.104643E+00 0.766086E-01 -0.120121E+00 0.509600E+00 0.195247E+01 0.420825E-01 0.183861E+01 0.112106E+00 0.822075E-01 -0.122871E+00 0.510400E+00 0.202189E+01 0.413636E-01 0.190379E+01 0.114950E+00 0.873057E-01 -0.124901E+00 0.511100E+00 0.207190E+01 0.406556E-01 0.194658E+01 0.118138E+00 0.914163E-01 -0.124909E+00 0.511900E+00 0.207348E+01 0.386071E-01 0.195111E+01 0.116071E+00 0.893871E-01 -0.122759E+00 0.512600E+00 0.201526E+01 0.365086E-01 0.190016E+01 0.110829E+00 0.848343E-01 -0.118042E+00 0.513300E+00 0.193986E+01 0.346831E-01 0.183374E+01 0.104475E+00 0.809875E-01 -0.113286E+00 0.514100E+00 0.187034E+01 0.319693E-01 0.177461E+01 0.975000E-01 0.771200E-01 -0.108994E+00 0.514800E+00 0.187460E+01 0.306925E-01 0.177372E+01 0.100431E+00 0.768600E-01 -0.107847E+00 0.515600E+00 0.187539E+01 0.284286E-01 0.177781E+01 0.998429E-01 0.773300E-01 -0.107109E+00 0.516300E+00 0.194174E+01 0.277894E-01 0.183938E+01 0.102775E+00 0.806975E-01 -0.108742E+00 0.517100E+00 0.201451E+01 0.261986E-01 0.191309E+01 0.103164E+00 0.806814E-01 -0.110826E+00 0.517800E+00 0.212268E+01 0.255555E-01 0.201984E+01 0.105886E+00 0.847643E-01 -0.114174E+00 0.518500E+00 0.224431E+01 0.255013E-01 0.213846E+01 0.110606E+00 0.895525E-01 -0.117768E+00 0.519300E+00 0.238940E+01 0.243667E-01 0.228230E+01 0.113650E+00 0.922186E-01 -0.123249E+00 0.520000E+00 0.247820E+01 0.240090E-01 0.236837E+01 0.118681E+00 0.957037E-01 -0.128762E+00 0.520800E+00 0.254569E+01 0.218804E-01 0.244685E+01 0.118093E+00 0.952814E-01 -0.135140E+00 0.521500E+00 0.251037E+01 0.205452E-01 0.241949E+01 0.116938E+00 0.907163E-01 -0.137011E+00 0.522300E+00 0.249379E+01 0.178316E-01 0.241732E+01 0.113050E+00 0.850057E-01 -0.140973E+00 0.523000E+00 0.240356E+01 0.155467E-01 0.233921E+01 0.108007E+00 0.789529E-01 -0.139173E+00 0.523700E+00 0.226414E+01 0.141144E-01 0.220194E+01 0.104519E+00 0.740237E-01 -0.131238E+00 0.524500E+00 0.215911E+01 0.113464E-01 0.210644E+01 0.987429E-01 0.685286E-01 -0.126440E+00 0.525200E+00 0.208117E+01 0.111126E-01 0.202594E+01 0.978313E-01 0.666563E-01 -0.120174E+00 0.526000E+00 0.203559E+01 0.939529E-02 0.198618E+01 0.929000E-01 0.637271E-01 -0.117340E+00 0.526700E+00 0.196914E+01 0.993106E-02 0.191116E+01 0.933438E-01 0.644363E-01 -0.109416E+00 0.527500E+00 0.185579E+01 0.848064E-02 0.179696E+01 0.882571E-01 0.605657E-01 -0.996636E-01 0.528200E+00 0.170851E+01 0.771850E-02 0.164368E+01 0.860357E-01 0.597957E-01 -0.862486E-01 0.528900E+00 0.159526E+01 0.787475E-02 0.151479E+01 0.868687E-01 0.600887E-01 -0.744250E-01 0.529700E+00 0.146817E+01 0.620207E-02 0.138208E+01 0.837714E-01 0.586043E-01 -0.637021E-01 0.530400E+00 0.137034E+01 0.672113E-02 0.126265E+01 0.931125E-01 0.629225E-01 -0.538500E-01 0.531200E+00 0.122178E+01 0.534886E-02 0.109931E+01 0.987786E-01 0.627957E-01 -0.420536E-01 0.531900E+00 0.116071E+01 0.623162E-02 0.101110E+01 0.109131E+00 0.678862E-01 -0.342287E-01 0.532700E+00 0.107003E+01 0.528571E-02 0.907350E+00 0.113343E+00 0.684171E-01 -0.263314E-01 0.533400E+00 0.104887E+01 0.563893E-02 0.878614E+00 0.118664E+00 0.702271E-01 -0.238464E-01 0.534100E+00 0.107898E+01 0.697963E-02 0.901613E+00 0.122275E+00 0.732863E-01 -0.250800E-01 0.534900E+00 0.102561E+01 0.606157E-02 0.856986E+00 0.115436E+00 0.702743E-01 -0.234943E-01 0.535600E+00 0.103167E+01 0.688431E-02 0.858713E+00 0.118325E+00 0.719213E-01 -0.234744E-01 0.536400E+00 0.983593E+00 0.575821E-02 0.803926E+00 0.121571E+00 0.722500E-01 -0.210514E-01 0.537100E+00 0.109467E+01 0.746825E-02 0.879882E+00 0.142444E+00 0.851688E-01 -0.214994E-01 0.537900E+00 0.120725E+01 0.774836E-02 0.952881E+00 0.167793E+00 0.100293E+00 -0.215079E-01 0.538600E+00 0.139464E+01 0.933693E-02 0.109780E+01 0.192864E+00 0.116300E+00 -0.235243E-01 0.539300E+00 0.155716E+01 0.114352E-01 0.123122E+01 0.210994E+00 0.128875E+00 -0.257750E-01 0.540100E+00 0.161729E+01 0.110490E-01 0.127323E+01 0.223857E+00 0.136107E+00 -0.262686E-01 0.540800E+00 0.164579E+01 0.125014E-01 0.130681E+01 0.217806E+00 0.135131E+00 -0.236744E-01 0.541600E+00 0.165122E+01 0.123546E-01 0.132173E+01 0.207179E+00 0.131179E+00 -0.191686E-01 0.542300E+00 0.175789E+01 0.150575E-01 0.142606E+01 0.203081E+00 0.128581E+00 -0.158788E-01 0.543100E+00 0.190471E+01 0.167111E-01 0.156048E+01 0.205893E+00 0.135036E+00 -0.140871E-01 0.543800E+00 0.209179E+01 0.207070E-01 0.172458E+01 0.212314E+00 0.145000E+00 -0.110114E-01 0.544500E+00 0.226129E+01 0.265574E-01 0.186503E+01 0.220713E+00 0.153588E+00 -0.433713E-02 0.545300E+00 0.246009E+01 0.319034E-01 0.202488E+01 0.232543E+00 0.166529E+00 0.442929E-02 0.546000E+00 0.262086E+01 0.363188E-01 0.215287E+01 0.244063E+00 0.176938E+00 0.997438E-02 0.546800E+00 0.277275E+01 0.382463E-01 0.227638E+01 0.254893E+00 0.187379E+00 0.157927E-01 0.547500E+00 0.280261E+01 0.385352E-01 0.229892E+01 0.257737E+00 0.186669E+00 0.201962E-01 0.548300E+00 0.282769E+01 0.381255E-01 0.231902E+01 0.258493E+00 0.183914E+00 0.285486E-01 0.549000E+00 0.274336E+01 0.375979E-01 0.224762E+01 0.249386E+00 0.175729E+00 0.353471E-01 0.549700E+00 0.263319E+01 0.380210E-01 0.215199E+01 0.237669E+00 0.166988E+00 0.386650E-01 0.550500E+00 0.260385E+01 0.387663E-01 0.212432E+01 0.234193E+00 0.161879E+00 0.436157E-01 0.551200E+00 0.265153E+01 0.410899E-01 0.216395E+01 0.241913E+00 0.163256E+00 0.407900E-01 0.552000E+00 0.279409E+01 0.435638E-01 0.228305E+01 0.255586E+00 0.173586E+00 0.401414E-01 0.552700E+00 0.296241E+01 0.468332E-01 0.242547E+01 0.267737E+00 0.184737E+00 0.376806E-01 0.553500E+00 0.319026E+01 0.501120E-01 0.262070E+01 0.280521E+00 0.197321E+00 0.404693E-01 0.554200E+00 0.329744E+01 0.516577E-01 0.271479E+01 0.286286E+00 0.204007E+00 0.392486E-01 0.554900E+00 0.323292E+01 0.510371E-01 0.266498E+01 0.285519E+00 0.199275E+00 0.325525E-01 0.555700E+00 0.315348E+01 0.496768E-01 0.260178E+01 0.281629E+00 0.191664E+00 0.284429E-01 0.556400E+00 0.281985E+01 0.458699E-01 0.232649E+01 0.250994E+00 0.167094E+00 0.287406E-01 0.557200E+00 0.249334E+01 0.411884E-01 0.206360E+01 0.214871E+00 0.139557E+00 0.350636E-01 0.557900E+00 0.221674E+01 0.376263E-01 0.183137E+01 0.190000E+00 0.118363E+00 0.377750E-01 0.558700E+00 0.202402E+01 0.340525E-01 0.167098E+01 0.175514E+00 0.105143E+00 0.405736E-01 0.559400E+00 0.192991E+01 0.322326E-01 0.158745E+01 0.172336E+00 0.994429E-01 0.392071E-01 0.560100E+00 0.191789E+01 0.324112E-01 0.157276E+01 0.179031E+00 0.994187E-01 0.330394E-01 0.560900E+00 0.190094E+01 0.316287E-01 0.155968E+01 0.185150E+00 0.980071E-01 0.267279E-01 0.561600E+00 0.184918E+01 0.317450E-01 0.151183E+01 0.186981E+00 0.983500E-01 0.200056E-01 #Te52 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kk # I1 : 5 # ISPIN : 1 IELAST : 100 # E1,E2 : 0.48884 0.56237 EFERMI : 0.525600 EFCTR 1.000000 # FERMI : 0.52560 # TK = 100.0 Kelvin = 1.990 mRyd # ALAT : 6.57058 # INTERV X,Y,Z : 20 20 20 # NACLS : 70 0.489600E+00 -0.158584E+01 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-0.924408E+00 -0.143100E+00 -0.138550E+00 0.357039E-01 0.559400E+00 -0.117417E+01 -0.576794E-01 -0.872469E+00 -0.142121E+00 -0.137093E+00 0.337194E-01 0.560100E+00 -0.119626E+01 -0.577430E-01 -0.886944E+00 -0.147362E+00 -0.136325E+00 0.334812E-01 0.560900E+00 -0.122104E+01 -0.580828E-01 -0.911076E+00 -0.149250E+00 -0.134236E+00 0.332216E-01 0.561600E+00 -0.124139E+01 -0.585851E-01 -0.937388E+00 -0.149438E+00 -0.131069E+00 0.342635E-01 #Te52 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kk # I1 : 5 # ISPIN : 2 IELAST : 100 # E1,E2 : 0.48884 0.56237 EFERMI : 0.525600 EFCTR 1.000000 # FERMI : 0.52560 # TK = 100.0 Kelvin = 1.990 mRyd # ALAT : 6.57058 # INTERV X,Y,Z : 20 20 20 # NACLS : 70 0.489600E+00 0.158584E+01 0.853436E-01 0.125010E+01 0.141929E+00 0.125214E+00 -0.181593E-01 0.490300E+00 0.153969E+01 0.826413E-01 0.121291E+01 0.139350E+00 0.121681E+00 -0.173100E-01 0.491100E+00 0.150294E+01 0.805650E-01 0.118546E+01 0.133829E+00 0.117693E+00 -0.142486E-01 0.491800E+00 0.147094E+01 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0.180859E+01 0.831900E-01 0.139369E+01 0.187187E+00 0.187837E+00 -0.436137E-01 0.557200E+00 0.156653E+01 0.738973E-01 0.120263E+01 0.165250E+00 0.165621E+00 -0.410229E-01 0.557900E+00 0.137240E+01 0.666087E-01 0.104304E+01 0.151431E+00 0.148781E+00 -0.387317E-01 0.558700E+00 0.123086E+01 0.607964E-01 0.924408E+00 0.143100E+00 0.138550E+00 -0.357039E-01 0.559400E+00 0.117417E+01 0.576794E-01 0.872469E+00 0.142121E+00 0.137093E+00 -0.337194E-01 0.560100E+00 0.119626E+01 0.577430E-01 0.886944E+00 0.147362E+00 0.136325E+00 -0.334812E-01 0.560900E+00 0.122104E+01 0.580828E-01 0.911076E+00 0.149250E+00 0.134236E+00 -0.332216E-01 0.561600E+00 0.124139E+01 0.585851E-01 0.937388E+00 0.149438E+00 0.131069E+00 -0.342635E-01 #Te52 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kk # I1 : 6 # ISPIN : 1 IELAST : 100 # E1,E2 : 0.48884 0.56237 EFERMI : 0.525600 EFCTR 1.000000 # FERMI : 0.52560 # TK = 100.0 Kelvin = 1.990 mRyd # ALAT : 6.57058 # INTERV X,Y,Z : 20 20 20 # NACLS : 70 0.489600E+00 -0.280255E+01 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-0.149307E+01 -0.176893E+00 -0.105464E+00 -0.164786E-02 0.559400E+00 -0.174896E+01 -0.435242E-01 -0.142949E+01 -0.175836E+00 -0.986429E-01 -0.412857E-03 0.560100E+00 -0.175952E+01 -0.418304E-01 -0.143740E+01 -0.184175E+00 -0.100262E+00 0.529375E-02 0.560900E+00 -0.175693E+01 -0.391825E-01 -0.143867E+01 -0.189050E+00 -0.102071E+00 0.112929E-01 0.561600E+00 -0.174123E+01 -0.381772E-01 -0.142813E+01 -0.191181E+00 -0.101681E+00 0.168775E-01 #Te52 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kk # I1 : 6 # ISPIN : 2 IELAST : 100 # E1,E2 : 0.48884 0.56237 EFERMI : 0.525600 EFCTR 1.000000 # FERMI : 0.52560 # TK = 100.0 Kelvin = 1.990 mRyd # ALAT : 6.57058 # INTERV X,Y,Z : 20 20 20 # NACLS : 70 0.489600E+00 0.280255E+01 0.929636E-01 0.257750E+01 0.198300E+00 0.136700E+00 -0.202051E+00 0.490300E+00 0.271007E+01 0.897356E-01 0.248878E+01 0.193956E+00 0.131413E+00 -0.194536E+00 0.491100E+00 0.265932E+01 0.885600E-01 0.244427E+01 0.190579E+00 0.128557E+00 -0.192402E+00 0.491800E+00 0.261379E+01 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0.260061E+01 0.668807E-01 0.214047E+01 0.250206E+00 0.163894E+00 -0.192250E-01 0.557200E+00 0.226179E+01 0.584804E-01 0.186132E+01 0.213729E+00 0.138679E+00 -0.861214E-02 0.557900E+00 0.200299E+01 0.523967E-01 0.164286E+01 0.190856E+00 0.119250E+00 -0.226625E-02 0.558700E+00 0.182354E+01 0.472203E-01 0.149307E+01 0.176893E+00 0.105464E+00 0.164786E-02 0.559400E+00 0.174896E+01 0.435242E-01 0.142949E+01 0.175836E+00 0.986429E-01 0.412857E-03 0.560100E+00 0.175952E+01 0.418304E-01 0.143740E+01 0.184175E+00 0.100262E+00 -0.529375E-02 0.560900E+00 0.175693E+01 0.391825E-01 0.143867E+01 0.189050E+00 0.102071E+00 -0.112929E-01 0.561600E+00 0.174123E+01 0.381772E-01 0.142813E+01 0.191181E+00 0.101681E+00 -0.168775E-01 #Vac0 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kk # I1 : 7 # ISPIN : 1 IELAST : 100 # E1,E2 : 0.48884 0.56237 EFERMI : 0.525600 EFCTR 1.000000 # FERMI : 0.52560 # TK = 100.0 Kelvin = 1.990 mRyd # ALAT : 6.57058 # INTERV X,Y,Z : 20 20 20 # NACLS : 70 0.489600E+00 -0.746457E+00 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-0.227847E+00 -0.192079E+00 -0.731200E-01 0.116325E+00 0.559400E+00 -0.511457E+00 -0.144643E+00 -0.227343E+00 -0.179214E+00 -0.698500E-01 0.111256E+00 0.560100E+00 -0.517094E+00 -0.149633E+00 -0.233794E+00 -0.172425E+00 -0.718812E-01 0.110142E+00 0.560900E+00 -0.517979E+00 -0.152545E+00 -0.237857E+00 -0.164814E+00 -0.742971E-01 0.109036E+00 0.561600E+00 -0.514131E+00 -0.154881E+00 -0.235456E+00 -0.157581E+00 -0.745863E-01 0.106578E+00 #Vac0 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kk # I1 : 7 # ISPIN : 2 IELAST : 100 # E1,E2 : 0.48884 0.56237 EFERMI : 0.525600 EFCTR 1.000000 # FERMI : 0.52560 # TK = 100.0 Kelvin = 1.990 mRyd # ALAT : 6.57058 # INTERV X,Y,Z : 20 20 20 # NACLS : 70 0.489600E+00 0.746457E+00 0.224417E+00 0.415671E+00 0.369079E+00 0.161686E+00 -0.423727E+00 0.490300E+00 0.720488E+00 0.215371E+00 0.400561E+00 0.358450E+00 0.156388E+00 -0.409884E+00 0.491100E+00 0.707700E+00 0.207068E+00 0.391900E+00 0.365236E+00 0.153321E+00 -0.411104E+00 0.491800E+00 0.699021E+00 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0.680375E+00 0.188319E+00 0.289192E+00 0.245700E+00 0.109562E+00 -0.152772E+00 0.557200E+00 0.604186E+00 0.164502E+00 0.258276E+00 0.225571E+00 0.961414E-01 -0.139006E+00 0.557900E+00 0.556463E+00 0.152929E+00 0.239409E+00 0.207031E+00 0.831450E-01 -0.126032E+00 0.558700E+00 0.523736E+00 0.145095E+00 0.227847E+00 0.192079E+00 0.731200E-01 -0.116325E+00 0.559400E+00 0.511457E+00 0.144643E+00 0.227343E+00 0.179214E+00 0.698500E-01 -0.111256E+00 0.560100E+00 0.517094E+00 0.149633E+00 0.233794E+00 0.172425E+00 0.718812E-01 -0.110142E+00 0.560900E+00 0.517979E+00 0.152545E+00 0.237857E+00 0.164814E+00 0.742971E-01 -0.109036E+00 0.561600E+00 0.514131E+00 0.154881E+00 0.235456E+00 0.157581E+00 0.745863E-01 -0.106578E+00 #Vac0 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kk # I1 : 8 # ISPIN : 1 IELAST : 100 # E1,E2 : 0.48884 0.56237 EFERMI : 0.525600 EFCTR 1.000000 # FERMI : 0.52560 # TK = 100.0 Kelvin = 1.990 mRyd # ALAT : 6.57058 # INTERV X,Y,Z : 20 20 20 # NACLS : 70 0.489600E+00 -0.558136E+00 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-0.195507E+00 -0.120721E+00 -0.952929E-01 0.835836E-01 0.559400E+00 -0.506086E+00 -0.185030E+00 -0.194429E+00 -0.115621E+00 -0.893714E-01 0.789564E-01 0.560100E+00 -0.510500E+00 -0.185005E+00 -0.200225E+00 -0.117319E+00 -0.889812E-01 0.804525E-01 0.560900E+00 -0.513529E+00 -0.184937E+00 -0.205000E+00 -0.116407E+00 -0.906871E-01 0.835429E-01 0.561600E+00 -0.518300E+00 -0.189838E+00 -0.205487E+00 -0.118894E+00 -0.902363E-01 0.866531E-01 #Vac0 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kk # I1 : 8 # ISPIN : 2 IELAST : 100 # E1,E2 : 0.48884 0.56237 EFERMI : 0.525600 EFCTR 1.000000 # FERMI : 0.52560 # TK = 100.0 Kelvin = 1.990 mRyd # ALAT : 6.57058 # INTERV X,Y,Z : 20 20 20 # NACLS : 70 0.489600E+00 0.558136E+00 0.865793E-01 0.196909E+00 0.277500E+00 0.162586E+00 -0.163937E+00 0.490300E+00 0.541550E+00 0.836587E-01 0.188467E+00 0.269112E+00 0.159031E+00 -0.158829E+00 0.491100E+00 0.525464E+00 0.790100E-01 0.181386E+00 0.263357E+00 0.157043E+00 -0.156105E+00 0.491800E+00 0.512121E+00 0.742100E-01 0.178229E+00 0.257257E+00 0.157464E+00 -0.154174E+00 0.492500E+00 0.500144E+00 0.702750E-01 0.176774E+00 0.247825E+00 0.156675E+00 -0.150629E+00 0.493300E+00 0.484857E+00 0.648121E-01 0.174619E+00 0.238793E+00 0.153864E+00 -0.147505E+00 0.494000E+00 0.479888E+00 0.640781E-01 0.176028E+00 0.234825E+00 0.149487E+00 -0.145127E+00 0.494800E+00 0.462879E+00 0.613321E-01 0.170377E+00 0.223371E+00 0.144821E+00 -0.139126E+00 0.495500E+00 0.437850E+00 0.618800E-01 0.159655E+00 0.208819E+00 0.138056E+00 -0.130803E+00 0.496300E+00 0.404693E+00 0.592186E-01 0.144511E+00 0.192579E+00 0.131136E+00 -0.122192E+00 0.497000E+00 0.383886E+00 0.575421E-01 0.134020E+00 0.184457E+00 0.126614E+00 -0.117471E+00 0.497700E+00 0.380494E+00 0.584700E-01 0.132434E+00 0.183200E+00 0.125125E+00 -0.117845E+00 0.498500E+00 0.378093E+00 0.580100E-01 0.130810E+00 0.182921E+00 0.124836E+00 -0.118809E+00 0.499200E+00 0.391606E+00 0.599475E-01 0.136529E+00 0.190550E+00 0.127256E+00 -0.122293E+00 0.500000E+00 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0.318341E+00 0.222586E+00 0.178407E+00 0.114864E+00 -0.934907E-01 0.549000E+00 0.720514E+00 0.308634E+00 0.218621E+00 0.173443E+00 0.113221E+00 -0.932529E-01 0.549700E+00 0.695194E+00 0.295971E+00 0.211725E+00 0.167713E+00 0.112900E+00 -0.936425E-01 0.550500E+00 0.688643E+00 0.293166E+00 0.210593E+00 0.166836E+00 0.115000E+00 -0.960071E-01 0.551200E+00 0.701763E+00 0.295218E+00 0.215825E+00 0.172556E+00 0.119844E+00 -0.102427E+00 0.552000E+00 0.732564E+00 0.308874E+00 0.224079E+00 0.182264E+00 0.128786E+00 -0.111822E+00 0.552700E+00 0.769331E+00 0.323638E+00 0.237819E+00 0.192650E+00 0.139294E+00 -0.121831E+00 0.553500E+00 0.819579E+00 0.346422E+00 0.251714E+00 0.203857E+00 0.150779E+00 -0.133904E+00 0.554200E+00 0.843957E+00 0.353819E+00 0.260800E+00 0.213064E+00 0.155721E+00 -0.140726E+00 0.554900E+00 0.825719E+00 0.340187E+00 0.260800E+00 0.211331E+00 0.153700E+00 -0.139056E+00 0.555700E+00 0.797400E+00 0.324194E+00 0.255579E+00 0.204343E+00 0.150300E+00 -0.135879E+00 0.556400E+00 0.714381E+00 0.284717E+00 0.235619E+00 0.179206E+00 0.135194E+00 -0.121450E+00 0.557200E+00 0.630571E+00 0.246768E+00 0.216236E+00 0.152114E+00 0.120364E+00 -0.106801E+00 0.557900E+00 0.568875E+00 0.217897E+00 0.204494E+00 0.134563E+00 0.106213E+00 -0.937831E-01 0.558700E+00 0.523486E+00 0.196004E+00 0.195507E+00 0.120721E+00 0.952929E-01 -0.835836E-01 0.559400E+00 0.506086E+00 0.185030E+00 0.194429E+00 0.115621E+00 0.893714E-01 -0.789564E-01 0.560100E+00 0.510500E+00 0.185005E+00 0.200225E+00 0.117319E+00 0.889812E-01 -0.804525E-01 0.560900E+00 0.513529E+00 0.184937E+00 0.205000E+00 0.116407E+00 0.906871E-01 -0.835429E-01 0.561600E+00 0.518300E+00 0.189838E+00 0.205487E+00 0.118894E+00 0.902363E-01 -0.866531E-01 #Mo42 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kk # I1 : 9 # ISPIN : 1 IELAST : 100 # E1,E2 : 0.48884 0.56237 EFERMI : 0.525600 EFCTR 1.000000 # FERMI : 0.52560 # TK = 100.0 Kelvin = 1.990 mRyd # ALAT : 6.57058 # INTERV X,Y,Z : 20 20 20 # NACLS : 70 0.489600E+00 -0.468664E+01 -0.614740E-01 -0.453761E+00 -0.405489E+01 -0.191057E+00 0.744207E-01 0.490300E+00 -0.454427E+01 -0.600533E-01 -0.443299E+00 -0.392632E+01 -0.185425E+00 0.720644E-01 0.491100E+00 -0.440653E+01 -0.571694E-01 -0.431428E+00 -0.380671E+01 -0.180814E+00 0.682786E-01 0.491800E+00 -0.423503E+01 -0.532315E-01 -0.419774E+00 -0.365334E+01 -0.173371E+00 0.637286E-01 0.492500E+00 -0.402171E+01 -0.497380E-01 -0.409124E+00 -0.345768E+01 -0.164363E+00 0.600381E-01 0.493300E+00 -0.375485E+01 -0.455495E-01 -0.398404E+00 -0.321208E+01 -0.155143E+00 0.560393E-01 0.494000E+00 -0.368542E+01 -0.449687E-01 -0.401331E+00 -0.314089E+01 -0.156019E+00 0.566206E-01 0.494800E+00 -0.363716E+01 -0.437759E-01 -0.398386E+00 -0.309730E+01 -0.154286E+00 0.565993E-01 0.495500E+00 -0.366699E+01 -0.450754E-01 -0.390224E+00 -0.313161E+01 -0.157350E+00 0.580794E-01 0.496300E+00 -0.353634E+01 -0.441846E-01 -0.370041E+00 -0.302658E+01 -0.152007E+00 0.563821E-01 0.497000E+00 -0.333479E+01 -0.434845E-01 -0.350717E+00 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-0.277111E+00 -0.516832E+01 -0.279179E+00 0.303821E-01 0.559400E+00 -0.575486E+01 -0.511386E-01 -0.261467E+00 -0.519687E+01 -0.273521E+00 0.279857E-01 0.560100E+00 -0.593546E+01 -0.544462E-01 -0.267271E+00 -0.536306E+01 -0.280437E+00 0.295200E-01 0.560900E+00 -0.606100E+01 -0.564721E-01 -0.273805E+00 -0.547553E+01 -0.288243E+00 0.323650E-01 0.561600E+00 -0.599298E+01 -0.562987E-01 -0.273473E+00 -0.541097E+01 -0.287019E+00 0.336106E-01 #Mo42 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kk # I1 : 9 # ISPIN : 2 IELAST : 100 # E1,E2 : 0.48884 0.56237 EFERMI : 0.525600 EFCTR 1.000000 # FERMI : 0.52560 # TK = 100.0 Kelvin = 1.990 mRyd # ALAT : 6.57058 # INTERV X,Y,Z : 20 20 20 # NACLS : 70 0.489600E+00 0.468664E+01 0.614740E-01 0.453761E+00 0.405489E+01 0.191057E+00 -0.744207E-01 0.490300E+00 0.454427E+01 0.600533E-01 0.443299E+00 0.392632E+01 0.185425E+00 -0.720644E-01 0.491100E+00 0.440653E+01 0.571694E-01 0.431428E+00 0.380671E+01 0.180814E+00 -0.682786E-01 0.491800E+00 0.423503E+01 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0.756484E+01 0.474344E-01 0.454992E+00 0.672317E+01 0.391394E+00 -0.510556E-01 0.557200E+00 0.666068E+01 0.434293E-01 0.380654E+00 0.593984E+01 0.342607E+00 -0.438786E-01 0.557900E+00 0.604560E+01 0.447819E-01 0.318860E+00 0.541367E+01 0.303606E+00 -0.363106E-01 0.558700E+00 0.574304E+01 0.470979E-01 0.277111E+00 0.516832E+01 0.279179E+00 -0.303821E-01 0.559400E+00 0.575486E+01 0.511386E-01 0.261467E+00 0.519687E+01 0.273521E+00 -0.279857E-01 0.560100E+00 0.593546E+01 0.544462E-01 0.267271E+00 0.536306E+01 0.280437E+00 -0.295200E-01 0.560900E+00 0.606100E+01 0.564721E-01 0.273805E+00 0.547553E+01 0.288243E+00 -0.323650E-01 0.561600E+00 0.599298E+01 0.562987E-01 0.273473E+00 0.541097E+01 0.287019E+00 -0.336106E-01 #Mo42 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kk # I1 : 10 # ISPIN : 1 IELAST : 100 # E1,E2 : 0.48884 0.56237 EFERMI : 0.525600 EFCTR 1.000000 # FERMI : 0.52560 # TK = 100.0 Kelvin = 1.990 mRyd # ALAT : 6.57058 # INTERV X,Y,Z : 20 20 20 # NACLS : 70 0.489600E+00 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-0.580122E+01 -0.603636E-01 -0.279359E+00 -0.521781E+01 -0.272900E+00 0.299850E-01 0.559400E+00 -0.578209E+01 -0.628336E-01 -0.261211E+00 -0.521884E+01 -0.266421E+00 0.283529E-01 0.560100E+00 -0.590426E+01 -0.665975E-01 -0.263653E+00 -0.533062E+01 -0.272494E+00 0.307825E-01 0.560900E+00 -0.596337E+01 -0.698850E-01 -0.266789E+00 -0.538274E+01 -0.280621E+00 0.345307E-01 0.561600E+00 -0.582856E+01 -0.709244E-01 -0.265745E+00 -0.524981E+01 -0.280175E+00 0.373337E-01 #Mo42 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kk # I1 : 10 # ISPIN : 2 IELAST : 100 # E1,E2 : 0.48884 0.56237 EFERMI : 0.525600 EFCTR 1.000000 # FERMI : 0.52560 # TK = 100.0 Kelvin = 1.990 mRyd # ALAT : 6.57058 # INTERV X,Y,Z : 20 20 20 # NACLS : 70 0.489600E+00 0.481132E+01 0.690628E-01 0.435968E+00 0.417846E+01 0.216843E+00 -0.886300E-01 0.490300E+00 0.467908E+01 0.680490E-01 0.425891E+00 0.406079E+01 0.211200E+00 -0.858062E-01 0.491100E+00 0.455271E+01 0.659235E-01 0.422745E+00 0.394266E+01 0.205257E+00 -0.838121E-01 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0.558700E+00 -0.128707E+01 -0.284564E-01 -0.941622E+00 -0.174121E+00 -0.160550E+00 0.189951E-01 0.559400E+00 -0.122454E+01 -0.273537E-01 -0.885498E+00 -0.171443E+00 -0.159093E+00 0.195967E-01 0.560100E+00 -0.123399E+01 -0.287407E-01 -0.891168E+00 -0.174706E+00 -0.161012E+00 0.208958E-01 0.560900E+00 -0.124961E+01 -0.291406E-01 -0.908013E+00 -0.173350E+00 -0.160900E+00 0.219697E-01 0.561600E+00 -0.126615E+01 -0.307966E-01 -0.931236E+00 -0.169150E+00 -0.158044E+00 0.228176E-01 #Te52 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kk # I1 : 11 # ISPIN : 2 IELAST : 100 # E1,E2 : 0.48884 0.56237 EFERMI : 0.525600 EFCTR 1.000000 # FERMI : 0.52560 # TK = 100.0 Kelvin = 1.990 mRyd # ALAT : 6.57058 # INTERV X,Y,Z : 20 20 20 # NACLS : 70 0.489600E+00 0.169363E+01 0.865943E-01 0.134416E+01 0.159850E+00 0.139014E+00 -0.333850E-01 0.490300E+00 0.165264E+01 0.845363E-01 0.130934E+01 0.155550E+00 0.135281E+00 -0.325369E-01 0.491100E+00 0.163541E+01 0.836064E-01 0.130036E+01 0.148407E+00 0.131493E+00 -0.296964E-01 0.491800E+00 0.162921E+01 0.824400E-01 0.130542E+01 0.141986E+00 0.127993E+00 -0.271136E-01 0.492500E+00 0.160032E+01 0.806294E-01 0.128749E+01 0.135575E+00 0.122194E+00 -0.258256E-01 0.493300E+00 0.155299E+01 0.797871E-01 0.125716E+01 0.125100E+00 0.114007E+00 -0.235329E-01 0.494000E+00 0.151864E+01 0.794025E-01 0.122927E+01 0.123488E+00 0.111563E+00 -0.237900E-01 0.494800E+00 0.146094E+01 0.778471E-01 0.117568E+01 0.119621E+00 0.110929E+00 -0.230479E-01 0.495500E+00 0.139233E+01 0.745325E-01 0.110798E+01 0.120575E+00 0.113338E+00 -0.237594E-01 0.496300E+00 0.130724E+01 0.716421E-01 0.103298E+01 0.115343E+00 0.108950E+00 -0.225386E-01 0.497000E+00 0.124734E+01 0.701157E-01 0.982921E+00 0.110121E+00 0.104929E+00 -0.216164E-01 0.497700E+00 0.123579E+01 0.704219E-01 0.974425E+00 0.108188E+00 0.104250E+00 -0.216994E-01 0.498500E+00 0.122950E+01 0.715600E-01 0.970243E+00 0.106743E+00 0.104471E+00 -0.212150E-01 0.499200E+00 0.125730E+01 0.722994E-01 0.991981E+00 0.109663E+00 0.105281E+00 -0.219744E-01 0.500000E+00 0.124114E+01 0.716014E-01 0.985200E+00 0.103464E+00 0.100271E+00 -0.210157E-01 0.500700E+00 0.120357E+01 0.685844E-01 0.963200E+00 0.988312E-01 0.939062E-01 -0.204256E-01 0.501500E+00 0.112281E+01 0.642700E-01 0.902129E+00 0.896786E-01 0.846429E-01 -0.184507E-01 0.502200E+00 0.105939E+01 0.603121E-01 0.849064E+00 0.839357E-01 0.839743E-01 -0.174764E-01 0.502900E+00 0.104487E+01 0.584356E-01 0.831806E+00 0.868000E-01 0.865725E-01 -0.175650E-01 0.503700E+00 0.101839E+01 0.567793E-01 0.805257E+00 0.864000E-01 0.863271E-01 -0.168386E-01 0.504400E+00 0.103379E+01 0.573131E-01 0.813325E+00 0.898313E-01 0.902838E-01 -0.176025E-01 0.505200E+00 0.101360E+01 0.569664E-01 0.799929E+00 0.881429E-01 0.882600E-01 -0.170250E-01 0.505900E+00 0.102650E+01 0.572794E-01 0.812075E+00 0.880313E-01 0.872300E-01 -0.180500E-01 0.506700E+00 0.101297E+01 0.567850E-01 0.804700E+00 0.846214E-01 0.833271E-01 -0.179479E-01 0.507400E+00 0.100129E+01 0.560707E-01 0.801300E+00 0.819000E-01 0.807457E-01 -0.177657E-01 0.508100E+00 0.101350E+01 0.562594E-01 0.811894E+00 0.811000E-01 0.807288E-01 -0.181644E-01 0.508900E+00 0.102134E+01 0.567936E-01 0.819214E+00 0.817000E-01 0.810857E-01 -0.182200E-01 0.509600E+00 0.106108E+01 0.579419E-01 0.846269E+00 0.896187E-01 0.885637E-01 -0.194504E-01 0.510400E+00 0.107714E+01 0.582850E-01 0.856443E+00 0.924071E-01 0.922429E-01 -0.199929E-01 0.511100E+00 0.109969E+01 0.586625E-01 0.867781E+00 0.977938E-01 0.957250E-01 -0.212968E-01 0.511900E+00 0.108309E+01 0.579693E-01 0.852164E+00 0.961500E-01 0.950143E-01 -0.212511E-01 0.512600E+00 0.104151E+01 0.562364E-01 0.824529E+00 0.914071E-01 0.924329E-01 -0.204862E-01 0.513300E+00 0.101218E+01 0.547356E-01 0.803400E+00 0.868750E-01 0.883100E-01 -0.197584E-01 0.514100E+00 0.978971E+00 0.531150E-01 0.777221E+00 0.800300E-01 0.850071E-01 -0.185917E-01 0.514800E+00 0.993962E+00 0.530681E-01 0.790425E+00 0.815275E-01 0.883600E-01 -0.187382E-01 0.515600E+00 0.991921E+00 0.527293E-01 0.791593E+00 0.786800E-01 0.881686E-01 -0.183559E-01 0.516300E+00 0.102089E+01 0.532056E-01 0.811763E+00 0.815975E-01 0.926938E-01 -0.190691E-01 0.517100E+00 0.103609E+01 0.535121E-01 0.823150E+00 0.818214E-01 0.965929E-01 -0.190392E-01 0.517800E+00 0.106814E+01 0.539886E-01 0.843800E+00 0.865643E-01 0.102036E+00 -0.194324E-01 0.518500E+00 0.111539E+01 0.545794E-01 0.878444E+00 0.945500E-01 0.107656E+00 -0.204178E-01 0.519300E+00 0.116442E+01 0.554579E-01 0.919807E+00 0.978714E-01 0.112421E+00 -0.212638E-01 0.520000E+00 0.120212E+01 0.565162E-01 0.951862E+00 0.100881E+00 0.115431E+00 -0.224986E-01 0.520800E+00 0.121338E+01 0.575479E-01 0.966821E+00 0.977714E-01 0.114964E+00 -0.230331E-01 0.521500E+00 0.118612E+01 0.574787E-01 0.950425E+00 0.944500E-01 0.108200E+00 -0.231281E-01 0.522300E+00 0.115164E+01 0.571129E-01 0.927050E+00 0.895071E-01 0.101957E+00 -0.226752E-01 0.523000E+00 0.109105E+01 0.545500E-01 0.878029E+00 0.846643E-01 0.952143E-01 -0.217083E-01 0.523700E+00 0.102020E+01 0.503444E-01 0.818087E+00 0.834950E-01 0.882137E-01 -0.205094E-01 0.524500E+00 0.948929E+00 0.463486E-01 0.761679E+00 0.796029E-01 0.806571E-01 -0.191212E-01 0.525200E+00 0.915206E+00 0.435200E-01 0.732313E+00 0.787213E-01 0.782125E-01 -0.182668E-01 0.526000E+00 0.875479E+00 0.410136E-01 0.704314E+00 0.734600E-01 0.744457E-01 -0.171364E-01 0.526700E+00 0.856506E+00 0.390713E-01 0.684600E+00 0.747175E-01 0.748725E-01 -0.162946E-01 0.527500E+00 0.799586E+00 0.353764E-01 0.636843E+00 0.696986E-01 0.719957E-01 -0.145911E-01 0.528200E+00 0.737221E+00 0.315671E-01 0.580621E+00 0.671971E-01 0.696043E-01 -0.126099E-01 0.528900E+00 0.697112E+00 0.287962E-01 0.538535E+00 0.691500E-01 0.708687E-01 -0.108816E-01 0.529700E+00 0.628921E+00 0.251593E-01 0.480828E+00 0.643657E-01 0.685343E-01 -0.835793E-02 0.530400E+00 0.607063E+00 0.233725E-01 0.455360E+00 0.663125E-01 0.692350E-01 -0.680731E-02 0.531200E+00 0.551814E+00 0.197857E-01 0.403774E+00 0.641543E-01 0.676329E-01 -0.415879E-02 0.531900E+00 0.553894E+00 0.189431E-01 0.396823E+00 0.692125E-01 0.709750E-01 -0.296262E-02 0.532700E+00 0.522307E+00 0.165787E-01 0.364481E+00 0.697157E-01 0.719743E-01 -0.730714E-03 0.533400E+00 0.523150E+00 0.157687E-01 0.359561E+00 0.734071E-01 0.751757E-01 0.329500E-03 0.534100E+00 0.547981E+00 0.162566E-01 0.375901E+00 0.771663E-01 0.773488E-01 0.197812E-03 0.534900E+00 0.515479E+00 0.144986E-01 0.350233E+00 0.733929E-01 0.753729E-01 0.131964E-02 0.535600E+00 0.528619E+00 0.152064E-01 0.359362E+00 0.766813E-01 0.765175E-01 0.650062E-03 0.536400E+00 0.503886E+00 0.143028E-01 0.337390E+00 0.756286E-01 0.738171E-01 0.163986E-02 0.537100E+00 0.577619E+00 0.168829E-01 0.386548E+00 0.899688E-01 0.839875E-01 0.120087E-02 0.537900E+00 0.638857E+00 0.182012E-01 0.423556E+00 0.102800E+00 0.942857E-01 0.230043E-02 0.538600E+00 0.746086E+00 0.205384E-01 0.496149E+00 0.118286E+00 0.107871E+00 0.238436E-02 0.539300E+00 0.847838E+00 0.227228E-01 0.568444E+00 0.133838E+00 0.119869E+00 0.151175E-02 0.540100E+00 0.879300E+00 0.224505E-01 0.589945E+00 0.140693E+00 0.124636E+00 0.217786E-02 0.540800E+00 0.910281E+00 0.233246E-01 0.616501E+00 0.142750E+00 0.126881E+00 0.610062E-03 0.541600E+00 0.916700E+00 0.228523E-01 0.622422E+00 0.141664E+00 0.129071E+00 0.438143E-03 0.542300E+00 0.992844E+00 0.250547E-01 0.683609E+00 0.149619E+00 0.136237E+00 -0.129975E-02 0.543100E+00 0.108066E+01 0.266777E-01 0.751720E+00 0.158507E+00 0.147036E+00 -0.152529E-02 0.543800E+00 0.120714E+01 0.304039E-01 0.849119E+00 0.172271E+00 0.159600E+00 -0.394679E-02 0.544500E+00 0.134278E+01 0.355648E-01 0.954077E+00 0.189656E+00 0.171531E+00 -0.875363E-02 0.545300E+00 0.149244E+01 0.404608E-01 0.107081E+01 0.208207E+00 0.186150E+00 -0.131679E-01 0.546000E+00 0.161626E+01 0.448414E-01 0.117113E+01 0.220794E+00 0.196238E+00 -0.168393E-01 0.546800E+00 0.171630E+01 0.477762E-01 0.125033E+01 0.229314E+00 0.207879E+00 -0.187331E-01 0.547500E+00 0.173116E+01 0.493096E-01 0.126231E+01 0.230437E+00 0.208869E+00 -0.200500E-01 0.548300E+00 0.173134E+01 0.506641E-01 0.126618E+01 0.228450E+00 0.208014E+00 -0.213490E-01 0.549000E+00 0.168559E+01 0.512599E-01 0.123594E+01 0.218321E+00 0.201429E+00 -0.224906E-01 0.549700E+00 0.164571E+01 0.518962E-01 0.121270E+01 0.211269E+00 0.194087E+00 -0.232175E-01 0.550500E+00 0.165942E+01 0.535484E-01 0.122925E+01 0.207893E+00 0.191800E+00 -0.236275E-01 0.551200E+00 0.172336E+01 0.548075E-01 0.128411E+01 0.211381E+00 0.195444E+00 -0.231329E-01 0.552000E+00 0.183329E+01 0.565473E-01 0.137476E+01 0.220479E+00 0.203886E+00 -0.222145E-01 0.552700E+00 0.193757E+01 0.570676E-01 0.145779E+01 0.231875E+00 0.214394E+00 -0.227228E-01 0.553500E+00 0.207501E+01 0.577776E-01 0.156777E+01 0.244393E+00 0.228100E+00 -0.239964E-01 0.554200E+00 0.215260E+01 0.560617E-01 0.162714E+01 0.253079E+00 0.238607E+00 -0.233295E-01 0.554900E+00 0.213316E+01 0.523162E-01 0.160605E+01 0.254800E+00 0.241006E+00 -0.204388E-01 0.555700E+00 0.208849E+01 0.479492E-01 0.156806E+01 0.252121E+00 0.238350E+00 -0.173337E-01 0.556400E+00 0.185381E+01 0.419939E-01 0.138632E+01 0.228462E+00 0.215069E+00 -0.172358E-01 0.557200E+00 0.161506E+01 0.356834E-01 0.120446E+01 0.201893E+00 0.191364E+00 -0.176317E-01 0.557900E+00 0.142435E+01 0.321076E-01 0.105424E+01 0.185519E+00 0.172325E+00 -0.188603E-01 0.558700E+00 0.128707E+01 0.284564E-01 0.941622E+00 0.174121E+00 0.160550E+00 -0.189951E-01 0.559400E+00 0.122454E+01 0.273537E-01 0.885498E+00 0.171443E+00 0.159093E+00 -0.195967E-01 0.560100E+00 0.123399E+01 0.287407E-01 0.891168E+00 0.174706E+00 0.161012E+00 -0.208958E-01 0.560900E+00 0.124961E+01 0.291406E-01 0.908013E+00 0.173350E+00 0.160900E+00 -0.219697E-01 0.561600E+00 0.126615E+01 0.307966E-01 0.931236E+00 0.169150E+00 0.158044E+00 -0.228176E-01 #Te52 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kk # I1 : 12 # ISPIN : 1 IELAST : 100 # E1,E2 : 0.48884 0.56237 EFERMI : 0.525600 EFCTR 1.000000 # FERMI : 0.52560 # TK = 100.0 Kelvin = 1.990 mRyd # ALAT : 6.57058 # INTERV X,Y,Z : 20 20 20 # NACLS : 70 0.489600E+00 -0.266391E+01 -0.963157E-01 -0.244002E+01 -0.195000E+00 -0.134700E+00 0.202393E+00 0.490300E+00 -0.257961E+01 -0.926681E-01 -0.236107E+01 -0.190856E+00 -0.130656E+00 0.195333E+00 0.491100E+00 -0.252479E+01 -0.917336E-01 -0.231274E+01 -0.187479E+00 -0.126357E+00 0.192929E+00 0.491800E+00 -0.247484E+01 -0.912743E-01 -0.226921E+01 -0.181957E+00 -0.121936E+00 0.189886E+00 0.492500E+00 -0.240683E+01 -0.888669E-01 -0.221151E+01 -0.174625E+00 -0.117625E+00 0.183894E+00 0.493300E+00 -0.233704E+01 -0.863814E-01 -0.215636E+01 -0.164350E+00 -0.110471E+00 0.179812E+00 0.494000E+00 -0.230115E+01 -0.824887E-01 -0.212405E+01 -0.159850E+00 -0.108938E+00 0.174499E+00 0.494800E+00 -0.224604E+01 -0.771343E-01 -0.207294E+01 -0.154329E+00 -0.109014E+00 0.167369E+00 0.495500E+00 -0.216679E+01 -0.707969E-01 -0.199171E+01 -0.151650E+00 -0.107825E+00 0.156332E+00 0.496300E+00 -0.204244E+01 -0.655436E-01 -0.187592E+01 -0.144207E+00 -0.102993E+00 0.145730E+00 0.497000E+00 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-0.212432E+01 -0.234193E+00 -0.161879E+00 -0.434636E-01 0.551200E+00 -0.265277E+01 -0.410911E-01 -0.216395E+01 -0.241913E+00 -0.163256E+00 -0.407800E-01 0.552000E+00 -0.279551E+01 -0.435652E-01 -0.228305E+01 -0.255586E+00 -0.173586E+00 -0.401314E-01 0.552700E+00 -0.296117E+01 -0.468332E-01 -0.242534E+01 -0.267737E+00 -0.184737E+00 -0.376706E-01 0.553500E+00 -0.318884E+01 -0.501105E-01 -0.262056E+01 -0.280521E+00 -0.197321E+00 -0.406014E-01 0.554200E+00 -0.329744E+01 -0.516591E-01 -0.271479E+01 -0.286286E+00 -0.204007E+00 -0.392386E-01 0.554900E+00 -0.323292E+01 -0.510384E-01 -0.266498E+01 -0.285519E+00 -0.199275E+00 -0.325425E-01 0.555700E+00 -0.315348E+01 -0.496768E-01 -0.260178E+01 -0.281629E+00 -0.191664E+00 -0.284329E-01 0.556400E+00 -0.281985E+01 -0.458699E-01 -0.232649E+01 -0.250994E+00 -0.167094E+00 -0.287306E-01 0.557200E+00 -0.249334E+01 -0.411884E-01 -0.206360E+01 -0.214871E+00 -0.139557E+00 -0.349114E-01 0.557900E+00 -0.221674E+01 -0.376263E-01 -0.183137E+01 -0.190000E+00 -0.118363E+00 -0.377750E-01 0.558700E+00 -0.202402E+01 -0.340425E-01 -0.167098E+01 -0.175514E+00 -0.105143E+00 -0.407057E-01 0.559400E+00 -0.192991E+01 -0.322320E-01 -0.158887E+01 -0.172336E+00 -0.994429E-01 -0.391971E-01 0.560100E+00 -0.191789E+01 -0.324099E-01 -0.157276E+01 -0.179031E+00 -0.994187E-01 -0.330294E-01 0.560900E+00 -0.190094E+01 -0.316278E-01 -0.155826E+01 -0.185150E+00 -0.980071E-01 -0.267179E-01 0.561600E+00 -0.184918E+01 -0.317450E-01 -0.151183E+01 -0.186981E+00 -0.983500E-01 -0.198712E-01 #Te52 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kk # I1 : 12 # ISPIN : 2 IELAST : 100 # E1,E2 : 0.48884 0.56237 EFERMI : 0.525600 EFCTR 1.000000 # FERMI : 0.52560 # TK = 100.0 Kelvin = 1.990 mRyd # ALAT : 6.57058 # INTERV X,Y,Z : 20 20 20 # NACLS : 70 0.489600E+00 0.266391E+01 0.963157E-01 0.244002E+01 0.195000E+00 0.134700E+00 -0.202393E+00 0.490300E+00 0.257961E+01 0.926681E-01 0.236107E+01 0.190856E+00 0.130656E+00 -0.195333E+00 0.491100E+00 0.252479E+01 0.917336E-01 0.231274E+01 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0.281629E+00 0.191664E+00 0.284329E-01 0.556400E+00 0.281985E+01 0.458699E-01 0.232649E+01 0.250994E+00 0.167094E+00 0.287306E-01 0.557200E+00 0.249334E+01 0.411884E-01 0.206360E+01 0.214871E+00 0.139557E+00 0.349114E-01 0.557900E+00 0.221674E+01 0.376263E-01 0.183137E+01 0.190000E+00 0.118363E+00 0.377750E-01 0.558700E+00 0.202402E+01 0.340425E-01 0.167098E+01 0.175514E+00 0.105143E+00 0.407057E-01 0.559400E+00 0.192991E+01 0.322320E-01 0.158887E+01 0.172336E+00 0.994429E-01 0.391971E-01 0.560100E+00 0.191789E+01 0.324099E-01 0.157276E+01 0.179031E+00 0.994187E-01 0.330294E-01 0.560900E+00 0.190094E+01 0.316278E-01 0.155826E+01 0.185150E+00 0.980071E-01 0.267179E-01 0.561600E+00 0.184918E+01 0.317450E-01 0.151183E+01 0.186981E+00 0.983500E-01 0.198712E-01 #Te52 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kk # I1 : 13 # ISPIN : 1 IELAST : 100 # E1,E2 : 0.48884 0.56237 EFERMI : 0.525600 EFCTR 1.000000 # FERMI : 0.52560 # TK = 100.0 Kelvin = 1.990 mRyd # ALAT : 6.57058 # INTERV X,Y,Z : 20 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-0.148781E+00 0.387317E-01 0.558700E+00 -0.123228E+01 -0.607964E-01 -0.924408E+00 -0.143100E+00 -0.138550E+00 0.357039E-01 0.559400E+00 -0.117417E+01 -0.576794E-01 -0.872469E+00 -0.142121E+00 -0.137093E+00 0.337336E-01 0.560100E+00 -0.119626E+01 -0.577430E-01 -0.886944E+00 -0.147362E+00 -0.136325E+00 0.334812E-01 0.560900E+00 -0.122104E+01 -0.580928E-01 -0.911076E+00 -0.149250E+00 -0.134236E+00 0.332216E-01 0.561600E+00 -0.124139E+01 -0.585851E-01 -0.937388E+00 -0.149538E+00 -0.131069E+00 0.342635E-01 #Te52 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kk # I1 : 13 # ISPIN : 2 IELAST : 100 # E1,E2 : 0.48884 0.56237 EFERMI : 0.525600 EFCTR 1.000000 # FERMI : 0.52560 # TK = 100.0 Kelvin = 1.990 mRyd # ALAT : 6.57058 # INTERV X,Y,Z : 20 20 20 # NACLS : 70 0.489600E+00 0.158484E+01 0.853336E-01 0.125010E+01 0.141929E+00 0.125214E+00 -0.181493E-01 0.490300E+00 0.153869E+01 0.826313E-01 0.121291E+01 0.139350E+00 0.121681E+00 -0.173000E-01 0.491100E+00 0.150194E+01 0.805550E-01 0.118446E+01 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0.158205E+01 0.205493E+00 0.211707E+00 -0.475646E-01 0.556400E+00 0.180859E+01 0.831900E-01 0.139369E+01 0.187187E+00 0.187837E+00 -0.436137E-01 0.557200E+00 0.156653E+01 0.739073E-01 0.120277E+01 0.165250E+00 0.165621E+00 -0.410371E-01 0.557900E+00 0.137240E+01 0.666087E-01 0.104304E+01 0.151431E+00 0.148781E+00 -0.387317E-01 0.558700E+00 0.123228E+01 0.607964E-01 0.924408E+00 0.143100E+00 0.138550E+00 -0.357039E-01 0.559400E+00 0.117417E+01 0.576794E-01 0.872469E+00 0.142121E+00 0.137093E+00 -0.337336E-01 0.560100E+00 0.119626E+01 0.577430E-01 0.886944E+00 0.147362E+00 0.136325E+00 -0.334812E-01 0.560900E+00 0.122104E+01 0.580928E-01 0.911076E+00 0.149250E+00 0.134236E+00 -0.332216E-01 0.561600E+00 0.124139E+01 0.585851E-01 0.937388E+00 0.149538E+00 0.131069E+00 -0.342635E-01 #Te52 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kk # I1 : 14 # ISPIN : 1 IELAST : 100 # E1,E2 : 0.48884 0.56237 EFERMI : 0.525600 EFCTR 1.000000 # FERMI : 0.52560 # TK = 100.0 Kelvin = 1.990 mRyd # ALAT : 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-0.119250E+00 0.215188E-02 0.558700E+00 -0.182354E+01 -0.472103E-01 -0.149307E+01 -0.176893E+00 -0.105464E+00 -0.163786E-02 0.559400E+00 -0.174896E+01 -0.435100E-01 -0.142949E+01 -0.175836E+00 -0.986429E-01 -0.412857E-03 0.560100E+00 -0.175952E+01 -0.418204E-01 -0.143740E+01 -0.184175E+00 -0.100262E+00 0.529375E-02 0.560900E+00 -0.175693E+01 -0.391725E-01 -0.143867E+01 -0.189050E+00 -0.102071E+00 0.114350E-01 0.561600E+00 -0.174123E+01 -0.381772E-01 -0.142813E+01 -0.191181E+00 -0.101681E+00 0.168875E-01 #Te52 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kk # I1 : 14 # ISPIN : 2 IELAST : 100 # E1,E2 : 0.48884 0.56237 EFERMI : 0.525600 EFCTR 1.000000 # FERMI : 0.52560 # TK = 100.0 Kelvin = 1.990 mRyd # ALAT : 6.57058 # INTERV X,Y,Z : 20 20 20 # NACLS : 70 0.489600E+00 0.280255E+01 0.929736E-01 0.257750E+01 0.199721E+00 0.136700E+00 -0.202051E+00 0.490300E+00 0.271007E+01 0.896213E-01 0.248878E+01 0.193956E+00 0.131413E+00 -0.194536E+00 0.491100E+00 0.265932E+01 0.885700E-01 0.244427E+01 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0.243056E+01 0.282907E+00 0.186043E+00 -0.252029E-01 0.556400E+00 0.260061E+01 0.668932E-01 0.214047E+01 0.250206E+00 0.163894E+00 -0.193594E-01 0.557200E+00 0.226179E+01 0.584804E-01 0.186132E+01 0.213629E+00 0.138679E+00 -0.862214E-02 0.557900E+00 0.200299E+01 0.523967E-01 0.164286E+01 0.190856E+00 0.119250E+00 -0.215188E-02 0.558700E+00 0.182354E+01 0.472103E-01 0.149307E+01 0.176893E+00 0.105464E+00 0.163786E-02 0.559400E+00 0.174896E+01 0.435100E-01 0.142949E+01 0.175836E+00 0.986429E-01 0.412857E-03 0.560100E+00 0.175952E+01 0.418204E-01 0.143740E+01 0.184175E+00 0.100262E+00 -0.529375E-02 0.560900E+00 0.175693E+01 0.391725E-01 0.143867E+01 0.189050E+00 0.102071E+00 -0.114350E-01 0.561600E+00 0.174123E+01 0.381772E-01 0.142813E+01 0.191181E+00 0.101681E+00 -0.168875E-01 #Vac0 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kk # I1 : 15 # ISPIN : 1 IELAST : 100 # E1,E2 : 0.48884 0.56237 EFERMI : 0.525600 EFCTR 1.000000 # FERMI : 0.52560 # TK = 100.0 Kelvin = 1.990 mRyd # ALAT : 6.57058 # INTERV X,Y,Z : 20 20 20 # NACLS : 70 0.489600E+00 -0.746457E+00 -0.224417E+00 -0.415671E+00 -0.369079E+00 -0.161686E+00 0.423827E+00 0.490300E+00 -0.720488E+00 -0.215371E+00 -0.400436E+00 -0.358550E+00 -0.156388E+00 0.409884E+00 0.491100E+00 -0.707700E+00 -0.207068E+00 -0.391900E+00 -0.365236E+00 -0.153321E+00 0.411104E+00 0.491800E+00 -0.699021E+00 -0.199720E+00 -0.385205E+00 -0.378707E+00 -0.151221E+00 0.416074E+00 0.492500E+00 -0.682713E+00 -0.192652E+00 -0.376591E+00 -0.378162E+00 -0.147400E+00 0.412366E+00 0.493300E+00 -0.667936E+00 -0.184624E+00 -0.373363E+00 -0.375150E+00 -0.146621E+00 0.410928E+00 0.494000E+00 -0.657756E+00 -0.180159E+00 -0.373456E+00 -0.358887E+00 -0.145787E+00 0.399414E+00 0.494800E+00 -0.632871E+00 -0.172203E+00 -0.361211E+00 -0.339936E+00 -0.140200E+00 0.380678E+00 0.495500E+00 -0.595269E+00 -0.163855E+00 -0.335906E+00 -0.311444E+00 -0.132169E+00 0.348478E+00 0.496300E+00 -0.554557E+00 -0.153022E+00 -0.307846E+00 -0.290493E+00 -0.124793E+00 0.322123E+00 0.497000E+00 -0.524986E+00 -0.146174E+00 -0.289017E+00 -0.277750E+00 -0.118950E+00 0.307148E+00 0.497700E+00 -0.518294E+00 -0.144802E+00 -0.286782E+00 -0.271794E+00 -0.118594E+00 0.304424E+00 0.498500E+00 -0.517236E+00 -0.143501E+00 -0.289056E+00 -0.270014E+00 -0.121514E+00 0.307276E+00 0.499200E+00 -0.530938E+00 -0.147669E+00 -0.301883E+00 -0.272844E+00 -0.125213E+00 0.315327E+00 0.500000E+00 -0.528536E+00 -0.146624E+00 -0.303886E+00 -0.270264E+00 -0.126079E+00 0.318033E+00 0.500700E+00 -0.517825E+00 -0.142789E+00 -0.302841E+00 -0.257900E+00 -0.125156E+00 0.311258E+00 0.501500E+00 -0.490100E+00 -0.132507E+00 -0.294790E+00 -0.240193E+00 -0.120236E+00 0.297584E+00 0.502200E+00 -0.471093E+00 -0.123427E+00 -0.290426E+00 -0.220964E+00 -0.117014E+00 0.281592E+00 0.502900E+00 -0.464125E+00 -0.119334E+00 -0.288319E+00 -0.211088E+00 -0.116125E+00 0.270243E+00 0.503700E+00 -0.447886E+00 -0.113526E+00 -0.276209E+00 -0.205021E+00 -0.112593E+00 0.258369E+00 0.504400E+00 -0.450238E+00 -0.115404E+00 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-0.440441E+00 -0.115029E+00 -0.110321E+00 0.266489E+00 0.528200E+00 -0.441479E+00 -0.752557E-01 -0.398084E+00 -0.106586E+00 -0.998786E-01 0.236276E+00 0.528900E+00 -0.410050E+00 -0.739519E-01 -0.355131E+00 -0.100475E+00 -0.889450E-01 0.209005E+00 0.529700E+00 -0.370493E+00 -0.681829E-01 -0.315150E+00 -0.903000E-01 -0.784614E-01 0.183856E+00 0.530400E+00 -0.341075E+00 -0.672913E-01 -0.277683E+00 -0.864438E-01 -0.702700E-01 0.159648E+00 0.531200E+00 -0.300964E+00 -0.624100E-01 -0.235526E+00 -0.761357E-01 -0.595157E-01 0.130988E+00 0.531900E+00 -0.289262E+00 -0.651006E-01 -0.210222E+00 -0.728787E-01 -0.532450E-01 0.112423E+00 0.532700E+00 -0.266314E+00 -0.637750E-01 -0.184291E+00 -0.654514E-01 -0.442200E-01 0.933007E-01 0.533400E+00 -0.260714E+00 -0.645871E-01 -0.175044E+00 -0.652929E-01 -0.431114E-01 0.860114E-01 0.534100E+00 -0.269719E+00 -0.670850E-01 -0.177452E+00 -0.678988E-01 -0.451850E-01 0.877475E-01 0.534900E+00 -0.255093E+00 -0.629321E-01 -0.167255E+00 -0.627914E-01 -0.420429E-01 0.820707E-01 0.535600E+00 -0.259169E+00 -0.648663E-01 -0.168733E+00 -0.651713E-01 -0.433650E-01 0.829863E-01 0.536400E+00 -0.249000E+00 -0.641950E-01 -0.160986E+00 -0.611886E-01 -0.409729E-01 0.766864E-01 0.537100E+00 -0.284644E+00 -0.762869E-01 -0.177264E+00 -0.696313E-01 -0.440050E-01 0.822300E-01 0.537900E+00 -0.316771E+00 -0.874536E-01 -0.191774E+00 -0.756143E-01 -0.468957E-01 0.855671E-01 0.538600E+00 -0.364614E+00 -0.100766E+00 -0.220079E+00 -0.879000E-01 -0.541700E-01 0.964321E-01 0.539300E+00 -0.407525E+00 -0.110333E+00 -0.245338E+00 -0.989750E-01 -0.609213E-01 0.108499E+00 0.540100E+00 -0.421693E+00 -0.112171E+00 -0.256436E+00 -0.101843E+00 -0.623229E-01 0.113324E+00 0.540800E+00 -0.428663E+00 -0.112679E+00 -0.261569E+00 -0.105888E+00 -0.635175E-01 0.114886E+00 0.541600E+00 -0.427914E+00 -0.110238E+00 -0.259671E+00 -0.107379E+00 -0.638514E-01 0.111539E+00 0.542300E+00 -0.450300E+00 -0.115078E+00 -0.261950E+00 -0.119931E+00 -0.670475E-01 0.113074E+00 0.543100E+00 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-0.282371E+00 -0.210000E+00 -0.984486E-01 0.127293E+00 0.551200E+00 -0.686994E+00 -0.212004E+00 -0.288969E+00 -0.215944E+00 -0.101900E+00 0.131449E+00 0.552000E+00 -0.717329E+00 -0.221141E+00 -0.294379E+00 -0.230029E+00 -0.107543E+00 0.137894E+00 0.552700E+00 -0.744787E+00 -0.224671E+00 -0.306419E+00 -0.246712E+00 -0.114219E+00 0.148229E+00 0.553500E+00 -0.781529E+00 -0.229216E+00 -0.324700E+00 -0.264729E+00 -0.123993E+00 0.161251E+00 0.554200E+00 -0.797521E+00 -0.228242E+00 -0.333907E+00 -0.274214E+00 -0.131279E+00 0.169736E+00 0.554900E+00 -0.782881E+00 -0.221639E+00 -0.329648E+00 -0.273481E+00 -0.128069E+00 0.169186E+00 0.555700E+00 -0.757629E+00 -0.212014E+00 -0.319369E+00 -0.269414E+00 -0.122614E+00 0.166636E+00 0.556400E+00 -0.680375E+00 -0.188319E+00 -0.289067E+00 -0.245700E+00 -0.109562E+00 0.152772E+00 0.557200E+00 -0.604186E+00 -0.164502E+00 -0.258276E+00 -0.225571E+00 -0.961414E-01 0.139106E+00 0.557900E+00 -0.556363E+00 -0.152829E+00 -0.239409E+00 -0.207031E+00 -0.831450E-01 0.126032E+00 0.558700E+00 -0.523736E+00 -0.145237E+00 -0.227847E+00 -0.192079E+00 -0.731200E-01 0.116325E+00 0.559400E+00 -0.511357E+00 -0.144643E+00 -0.227343E+00 -0.179214E+00 -0.698500E-01 0.111256E+00 0.560100E+00 -0.517094E+00 -0.149509E+00 -0.233794E+00 -0.172425E+00 -0.718812E-01 0.110142E+00 0.560900E+00 -0.517979E+00 -0.152545E+00 -0.237857E+00 -0.164814E+00 -0.742971E-01 0.109036E+00 0.561600E+00 -0.514031E+00 -0.154881E+00 -0.235456E+00 -0.157581E+00 -0.745863E-01 0.106578E+00 #Vac0 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kk # I1 : 15 # ISPIN : 2 IELAST : 100 # E1,E2 : 0.48884 0.56237 EFERMI : 0.525600 EFCTR 1.000000 # FERMI : 0.52560 # TK = 100.0 Kelvin = 1.990 mRyd # ALAT : 6.57058 # INTERV X,Y,Z : 20 20 20 # NACLS : 70 0.489600E+00 0.746457E+00 0.224417E+00 0.415671E+00 0.369079E+00 0.161686E+00 -0.423827E+00 0.490300E+00 0.720488E+00 0.215371E+00 0.400436E+00 0.358550E+00 0.156388E+00 -0.409884E+00 0.491100E+00 0.707700E+00 0.207068E+00 0.391900E+00 0.365236E+00 0.153321E+00 -0.411104E+00 0.491800E+00 0.699021E+00 0.199720E+00 0.385205E+00 0.378707E+00 0.151221E+00 -0.416074E+00 0.492500E+00 0.682713E+00 0.192652E+00 0.376591E+00 0.378162E+00 0.147400E+00 -0.412366E+00 0.493300E+00 0.667936E+00 0.184624E+00 0.373363E+00 0.375150E+00 0.146621E+00 -0.410928E+00 0.494000E+00 0.657756E+00 0.180159E+00 0.373456E+00 0.358887E+00 0.145787E+00 -0.399414E+00 0.494800E+00 0.632871E+00 0.172203E+00 0.361211E+00 0.339936E+00 0.140200E+00 -0.380678E+00 0.495500E+00 0.595269E+00 0.163855E+00 0.335906E+00 0.311444E+00 0.132169E+00 -0.348478E+00 0.496300E+00 0.554557E+00 0.153022E+00 0.307846E+00 0.290493E+00 0.124793E+00 -0.322123E+00 0.497000E+00 0.524986E+00 0.146174E+00 0.289017E+00 0.277750E+00 0.118950E+00 -0.307148E+00 0.497700E+00 0.518294E+00 0.144802E+00 0.286782E+00 0.271794E+00 0.118594E+00 -0.304424E+00 0.498500E+00 0.517236E+00 0.143501E+00 0.289056E+00 0.270014E+00 0.121514E+00 -0.307276E+00 0.499200E+00 0.530938E+00 0.147669E+00 0.301883E+00 0.272844E+00 0.125213E+00 -0.315327E+00 0.500000E+00 0.528536E+00 0.146624E+00 0.303886E+00 0.270264E+00 0.126079E+00 -0.318033E+00 0.500700E+00 0.517825E+00 0.142789E+00 0.302841E+00 0.257900E+00 0.125156E+00 -0.311258E+00 0.501500E+00 0.490100E+00 0.132507E+00 0.294790E+00 0.240193E+00 0.120236E+00 -0.297584E+00 0.502200E+00 0.471093E+00 0.123427E+00 0.290426E+00 0.220964E+00 0.117014E+00 -0.281592E+00 0.502900E+00 0.464125E+00 0.119334E+00 0.288319E+00 0.211088E+00 0.116125E+00 -0.270243E+00 0.503700E+00 0.447886E+00 0.113526E+00 0.276209E+00 0.205021E+00 0.112593E+00 -0.258369E+00 0.504400E+00 0.450238E+00 0.115404E+00 0.273416E+00 0.207763E+00 0.111438E+00 -0.257136E+00 0.505200E+00 0.444229E+00 0.113754E+00 0.271429E+00 0.205429E+00 0.110471E+00 -0.256285E+00 0.505900E+00 0.455700E+00 0.116141E+00 0.284264E+00 0.201906E+00 0.113681E+00 -0.262406E+00 0.506700E+00 0.454457E+00 0.114228E+00 0.293511E+00 0.196907E+00 0.117036E+00 -0.266471E+00 0.507400E+00 0.457179E+00 0.112844E+00 0.303901E+00 0.193707E+00 0.119857E+00 -0.270999E+00 0.508100E+00 0.468563E+00 0.113738E+00 0.315369E+00 0.193006E+00 0.121613E+00 -0.276881E+00 0.508900E+00 0.475250E+00 0.113123E+00 0.324014E+00 0.194371E+00 0.125600E+00 -0.281859E+00 0.509600E+00 0.487756E+00 0.116250E+00 0.329769E+00 0.194981E+00 0.127844E+00 -0.281163E+00 0.510400E+00 0.491800E+00 0.116919E+00 0.332178E+00 0.191793E+00 0.127100E+00 -0.277611E+00 0.511100E+00 0.499719E+00 0.119833E+00 0.335142E+00 0.191125E+00 0.128644E+00 -0.273929E+00 0.511900E+00 0.494543E+00 0.118335E+00 0.331935E+00 0.185593E+00 0.127100E+00 -0.269273E+00 0.512600E+00 0.481114E+00 0.114003E+00 0.325649E+00 0.180371E+00 0.124879E+00 -0.264356E+00 0.513300E+00 0.470306E+00 0.109953E+00 0.323451E+00 0.176494E+00 0.123113E+00 -0.261957E+00 0.514100E+00 0.456979E+00 0.104939E+00 0.320016E+00 0.170429E+00 0.121036E+00 -0.259724E+00 0.514800E+00 0.460687E+00 0.105433E+00 0.325566E+00 0.170794E+00 0.121869E+00 -0.261606E+00 0.515600E+00 0.458679E+00 0.103065E+00 0.327379E+00 0.167250E+00 0.122136E+00 -0.261435E+00 0.516300E+00 0.470819E+00 0.104131E+00 0.339088E+00 0.164550E+00 0.125513E+00 -0.264054E+00 0.517100E+00 0.477786E+00 0.103386E+00 0.352986E+00 0.161029E+00 0.130400E+00 -0.268351E+00 0.517800E+00 0.495914E+00 0.104081E+00 0.372693E+00 0.159629E+00 0.134421E+00 -0.274768E+00 0.518500E+00 0.520462E+00 0.106067E+00 0.395444E+00 0.161794E+00 0.138087E+00 -0.282422E+00 0.519300E+00 0.544079E+00 0.105756E+00 0.423393E+00 0.165314E+00 0.145607E+00 -0.295749E+00 0.520000E+00 0.566550E+00 0.106259E+00 0.451131E+00 0.171500E+00 0.151150E+00 -0.311649E+00 0.520800E+00 0.583400E+00 0.103071E+00 0.480879E+00 0.173143E+00 0.157214E+00 -0.330723E+00 0.521500E+00 0.585900E+00 0.101691E+00 0.497012E+00 0.169887E+00 0.156237E+00 -0.340669E+00 0.522300E+00 0.588043E+00 0.980500E-01 0.522505E+00 0.164521E+00 0.158936E+00 -0.355543E+00 0.523000E+00 0.579800E+00 0.950971E-01 0.530185E+00 0.152636E+00 0.156536E+00 -0.354796E+00 0.523700E+00 0.561394E+00 0.932525E-01 0.516416E+00 0.141094E+00 0.147794E+00 -0.337784E+00 0.524500E+00 0.543564E+00 0.891493E-01 0.511988E+00 0.130707E+00 0.141650E+00 -0.328224E+00 0.525200E+00 0.529544E+00 0.889206E-01 0.494475E+00 0.126163E+00 0.133019E+00 -0.312919E+00 0.526000E+00 0.521464E+00 0.859236E-01 0.490071E+00 0.122007E+00 0.128807E+00 -0.306208E+00 0.526700E+00 0.507431E+00 0.851463E-01 0.466412E+00 0.122494E+00 0.120875E+00 -0.287929E+00 0.527500E+00 0.479514E+00 0.794414E-01 0.440441E+00 0.115029E+00 0.110321E+00 -0.266489E+00 0.528200E+00 0.441479E+00 0.752557E-01 0.398084E+00 0.106586E+00 0.998786E-01 -0.236276E+00 0.528900E+00 0.410050E+00 0.739519E-01 0.355131E+00 0.100475E+00 0.889450E-01 -0.209005E+00 0.529700E+00 0.370493E+00 0.681829E-01 0.315150E+00 0.903000E-01 0.784614E-01 -0.183856E+00 0.530400E+00 0.341075E+00 0.672913E-01 0.277683E+00 0.864438E-01 0.702700E-01 -0.159648E+00 0.531200E+00 0.300964E+00 0.624100E-01 0.235526E+00 0.761357E-01 0.595157E-01 -0.130988E+00 0.531900E+00 0.289262E+00 0.651006E-01 0.210222E+00 0.728787E-01 0.532450E-01 -0.112423E+00 0.532700E+00 0.266314E+00 0.637750E-01 0.184291E+00 0.654514E-01 0.442200E-01 -0.933007E-01 0.533400E+00 0.260714E+00 0.645871E-01 0.175044E+00 0.652929E-01 0.431114E-01 -0.860114E-01 0.534100E+00 0.269719E+00 0.670850E-01 0.177452E+00 0.678988E-01 0.451850E-01 -0.877475E-01 0.534900E+00 0.255093E+00 0.629321E-01 0.167255E+00 0.627914E-01 0.420429E-01 -0.820707E-01 0.535600E+00 0.259169E+00 0.648663E-01 0.168733E+00 0.651713E-01 0.433650E-01 -0.829863E-01 0.536400E+00 0.249000E+00 0.641950E-01 0.160986E+00 0.611886E-01 0.409729E-01 -0.766864E-01 0.537100E+00 0.284644E+00 0.762869E-01 0.177264E+00 0.696313E-01 0.440050E-01 -0.822300E-01 0.537900E+00 0.316771E+00 0.874536E-01 0.191774E+00 0.756143E-01 0.468957E-01 -0.855671E-01 0.538600E+00 0.364614E+00 0.100766E+00 0.220079E+00 0.879000E-01 0.541700E-01 -0.964321E-01 0.539300E+00 0.407525E+00 0.110333E+00 0.245338E+00 0.989750E-01 0.609213E-01 -0.108499E+00 0.540100E+00 0.421693E+00 0.112171E+00 0.256436E+00 0.101843E+00 0.623229E-01 -0.113324E+00 0.540800E+00 0.428663E+00 0.112679E+00 0.261569E+00 0.105888E+00 0.635175E-01 -0.114886E+00 0.541600E+00 0.427914E+00 0.110238E+00 0.259671E+00 0.107379E+00 0.638514E-01 -0.111539E+00 0.542300E+00 0.450300E+00 0.115078E+00 0.261950E+00 0.119931E+00 0.670475E-01 -0.113074E+00 0.543100E+00 0.478486E+00 0.120680E+00 0.271914E+00 0.131186E+00 0.706829E-01 -0.116514E+00 0.543800E+00 0.518500E+00 0.132702E+00 0.283500E+00 0.147171E+00 0.758643E-01 -0.120688E+00 0.544500E+00 0.559725E+00 0.147703E+00 0.287700E+00 0.162369E+00 0.827625E-01 -0.121730E+00 0.545300E+00 0.604193E+00 0.162316E+00 0.292821E+00 0.179743E+00 0.892400E-01 -0.121551E+00 0.546000E+00 0.640875E+00 0.175080E+00 0.300275E+00 0.196006E+00 0.956075E-01 -0.126298E+00 0.546800E+00 0.672057E+00 0.185307E+00 0.308350E+00 0.209914E+00 0.101786E+00 -0.131452E+00 0.547500E+00 0.683225E+00 0.191687E+00 0.309950E+00 0.215281E+00 0.102935E+00 -0.136046E+00 0.548300E+00 0.689814E+00 0.197855E+00 0.305907E+00 0.219414E+00 0.103044E+00 -0.137137E+00 0.549000E+00 0.675979E+00 0.199591E+00 0.295100E+00 0.216650E+00 0.100261E+00 -0.133594E+00 0.549700E+00 0.663975E+00 0.200324E+00 0.285481E+00 0.210087E+00 0.976663E-01 -0.129325E+00 0.550500E+00 0.669264E+00 0.205807E+00 0.282371E+00 0.210000E+00 0.984486E-01 -0.127293E+00 0.551200E+00 0.686994E+00 0.212004E+00 0.288969E+00 0.215944E+00 0.101900E+00 -0.131449E+00 0.552000E+00 0.717329E+00 0.221141E+00 0.294379E+00 0.230029E+00 0.107543E+00 -0.137894E+00 0.552700E+00 0.744787E+00 0.224671E+00 0.306419E+00 0.246712E+00 0.114219E+00 -0.148229E+00 0.553500E+00 0.781529E+00 0.229216E+00 0.324700E+00 0.264729E+00 0.123993E+00 -0.161251E+00 0.554200E+00 0.797521E+00 0.228242E+00 0.333907E+00 0.274214E+00 0.131279E+00 -0.169736E+00 0.554900E+00 0.782881E+00 0.221639E+00 0.329648E+00 0.273481E+00 0.128069E+00 -0.169186E+00 0.555700E+00 0.757629E+00 0.212014E+00 0.319369E+00 0.269414E+00 0.122614E+00 -0.166636E+00 0.556400E+00 0.680375E+00 0.188319E+00 0.289067E+00 0.245700E+00 0.109562E+00 -0.152772E+00 0.557200E+00 0.604186E+00 0.164502E+00 0.258276E+00 0.225571E+00 0.961414E-01 -0.139106E+00 0.557900E+00 0.556363E+00 0.152829E+00 0.239409E+00 0.207031E+00 0.831450E-01 -0.126032E+00 0.558700E+00 0.523736E+00 0.145237E+00 0.227847E+00 0.192079E+00 0.731200E-01 -0.116325E+00 0.559400E+00 0.511357E+00 0.144643E+00 0.227343E+00 0.179214E+00 0.698500E-01 -0.111256E+00 0.560100E+00 0.517094E+00 0.149509E+00 0.233794E+00 0.172425E+00 0.718812E-01 -0.110142E+00 0.560900E+00 0.517979E+00 0.152545E+00 0.237857E+00 0.164814E+00 0.742971E-01 -0.109036E+00 0.561600E+00 0.514031E+00 0.154881E+00 0.235456E+00 0.157581E+00 0.745863E-01 -0.106578E+00 #Vac0 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kk # I1 : 16 # ISPIN : 1 IELAST : 100 # E1,E2 : 0.48884 0.56237 EFERMI : 0.525600 EFCTR 1.000000 # FERMI : 0.52560 # TK = 100.0 Kelvin = 1.990 mRyd # ALAT : 6.57058 # INTERV X,Y,Z : 20 20 20 # NACLS : 70 0.489600E+00 -0.558136E+00 -0.864371E-01 -0.196909E+00 -0.277500E+00 -0.162586E+00 0.163937E+00 0.490300E+00 -0.541550E+00 -0.836587E-01 -0.188342E+00 -0.269112E+00 -0.159031E+00 0.158829E+00 0.491100E+00 -0.525564E+00 -0.790200E-01 -0.181386E+00 -0.263357E+00 -0.157043E+00 0.156105E+00 0.491800E+00 -0.512121E+00 -0.742100E-01 -0.178229E+00 -0.257257E+00 -0.157464E+00 0.154174E+00 0.492500E+00 -0.500144E+00 -0.702750E-01 -0.176774E+00 -0.247825E+00 -0.156675E+00 0.150629E+00 0.493300E+00 -0.484857E+00 -0.648121E-01 -0.174619E+00 -0.238793E+00 -0.153864E+00 0.147505E+00 0.494000E+00 -0.479988E+00 -0.640781E-01 -0.176028E+00 -0.234825E+00 -0.149487E+00 0.145127E+00 0.494800E+00 -0.462879E+00 -0.613321E-01 -0.170377E+00 -0.223371E+00 -0.144821E+00 0.139126E+00 0.495500E+00 -0.437850E+00 -0.618800E-01 -0.159655E+00 -0.208819E+00 -0.138056E+00 0.130803E+00 0.496300E+00 -0.404693E+00 -0.593607E-01 -0.144511E+00 -0.192579E+00 -0.131136E+00 0.122192E+00 0.497000E+00 -0.383886E+00 -0.576843E-01 -0.134020E+00 -0.184457E+00 -0.126614E+00 0.117471E+00 0.497700E+00 -0.380494E+00 -0.583456E-01 -0.132434E+00 -0.183200E+00 -0.125125E+00 0.117845E+00 0.498500E+00 -0.378093E+00 -0.578679E-01 -0.130810E+00 -0.182921E+00 -0.124836E+00 0.118809E+00 0.499200E+00 -0.391606E+00 -0.599475E-01 -0.136529E+00 -0.190550E+00 -0.127256E+00 0.122293E+00 0.500000E+00 -0.386829E+00 -0.574393E-01 -0.135622E+00 -0.189871E+00 -0.125779E+00 0.122484E+00 0.500700E+00 -0.380550E+00 -0.546919E-01 -0.136219E+00 -0.185794E+00 -0.122312E+00 0.119939E+00 0.501500E+00 -0.358157E+00 -0.488650E-01 -0.130259E+00 -0.175486E+00 -0.117536E+00 0.114172E+00 0.502200E+00 -0.342550E+00 -0.459879E-01 -0.125584E+00 -0.169864E+00 -0.111693E+00 0.109098E+00 0.502900E+00 -0.341325E+00 -0.463681E-01 -0.125341E+00 -0.168419E+00 -0.109138E+00 0.106916E+00 0.503700E+00 -0.330029E+00 -0.443900E-01 -0.120836E+00 -0.161643E+00 -0.106671E+00 0.103492E+00 0.504400E+00 -0.333225E+00 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0.520000E+00 -0.411869E+00 -0.409006E-01 -0.203775E+00 -0.166344E+00 -0.131819E+00 0.132467E+00 0.520800E+00 -0.417079E+00 -0.370279E-01 -0.213850E+00 -0.165521E+00 -0.136950E+00 0.137550E+00 0.521500E+00 -0.415713E+00 -0.359256E-01 -0.218494E+00 -0.163244E+00 -0.137150E+00 0.138772E+00 0.522300E+00 -0.411436E+00 -0.311400E-01 -0.223414E+00 -0.161743E+00 -0.138993E+00 0.141204E+00 0.523000E+00 -0.401971E+00 -0.296429E-01 -0.222093E+00 -0.152979E+00 -0.134871E+00 0.137766E+00 0.523700E+00 -0.389519E+00 -0.324681E-01 -0.216106E+00 -0.142481E+00 -0.124275E+00 0.128911E+00 0.524500E+00 -0.374479E+00 -0.314736E-01 -0.212829E+00 -0.134771E+00 -0.119064E+00 0.121944E+00 0.525200E+00 -0.367956E+00 -0.346856E-01 -0.207019E+00 -0.130294E+00 -0.112887E+00 0.115158E+00 0.526000E+00 -0.360457E+00 -0.332914E-01 -0.202686E+00 -0.126971E+00 -0.107521E+00 0.110611E+00 0.526700E+00 -0.358988E+00 -0.368813E-01 -0.197175E+00 -0.125581E+00 -0.102544E+00 0.103990E+00 0.527500E+00 -0.341014E+00 -0.361636E-01 -0.186821E+00 -0.118571E+00 -0.940986E-01 0.950471E-01 0.528200E+00 -0.318864E+00 -0.371371E-01 -0.172936E+00 -0.109929E+00 -0.850357E-01 0.846193E-01 0.528900E+00 -0.303544E+00 -0.400519E-01 -0.161437E+00 -0.101919E+00 -0.772512E-01 0.767325E-01 0.529700E+00 -0.279229E+00 -0.385814E-01 -0.147707E+00 -0.919214E-01 -0.680400E-01 0.684829E-01 0.530400E+00 -0.267263E+00 -0.433056E-01 -0.135731E+00 -0.882875E-01 -0.613563E-01 0.621400E-01 0.531200E+00 -0.241671E+00 -0.440679E-01 -0.118214E+00 -0.816000E-01 -0.517443E-01 0.527779E-01 0.531900E+00 -0.239669E+00 -0.500806E-01 -0.111381E+00 -0.790637E-01 -0.470012E-01 0.482412E-01 0.532700E+00 -0.224164E+00 -0.506664E-01 -0.102129E+00 -0.704957E-01 -0.418814E-01 0.420929E-01 0.533400E+00 -0.223064E+00 -0.528657E-01 -0.101250E+00 -0.666943E-01 -0.418029E-01 0.404414E-01 0.534100E+00 -0.231838E+00 -0.570250E-01 -0.104925E+00 -0.680825E-01 -0.432550E-01 0.415944E-01 0.534900E+00 -0.218057E+00 -0.549600E-01 -0.990500E-01 -0.621529E-01 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-0.210593E+00 -0.166836E+00 -0.115000E+00 0.960071E-01 0.551200E+00 -0.700519E+00 -0.295242E+00 -0.215825E+00 -0.172556E+00 -0.119844E+00 0.102427E+00 0.552000E+00 -0.732564E+00 -0.308874E+00 -0.224079E+00 -0.182264E+00 -0.128786E+00 0.111822E+00 0.552700E+00 -0.769331E+00 -0.323514E+00 -0.237819E+00 -0.192650E+00 -0.139294E+00 0.121831E+00 0.553500E+00 -0.819579E+00 -0.346422E+00 -0.251714E+00 -0.203857E+00 -0.150779E+00 0.134046E+00 0.554200E+00 -0.843857E+00 -0.353961E+00 -0.260800E+00 -0.213064E+00 -0.155721E+00 0.140726E+00 0.554900E+00 -0.825619E+00 -0.340187E+00 -0.260800E+00 -0.211331E+00 -0.153700E+00 0.138932E+00 0.555700E+00 -0.797300E+00 -0.324052E+00 -0.255579E+00 -0.204343E+00 -0.150300E+00 0.135879E+00 0.556400E+00 -0.714381E+00 -0.284717E+00 -0.235619E+00 -0.179206E+00 -0.135094E+00 0.121450E+00 0.557200E+00 -0.630571E+00 -0.246768E+00 -0.216236E+00 -0.152114E+00 -0.120364E+00 0.106801E+00 0.557900E+00 -0.568775E+00 -0.218021E+00 -0.204394E+00 -0.134563E+00 -0.106113E+00 0.937731E-01 0.558700E+00 -0.523486E+00 -0.196004E+00 -0.195507E+00 -0.120721E+00 -0.952929E-01 0.835836E-01 0.559400E+00 -0.506086E+00 -0.184788E+00 -0.194429E+00 -0.115621E+00 -0.893614E-01 0.789464E-01 0.560100E+00 -0.510500E+00 -0.185005E+00 -0.200125E+00 -0.117319E+00 -0.889712E-01 0.804525E-01 0.560900E+00 -0.513429E+00 -0.184937E+00 -0.205000E+00 -0.116407E+00 -0.906871E-01 0.835329E-01 0.561600E+00 -0.518300E+00 -0.189838E+00 -0.205487E+00 -0.118894E+00 -0.902363E-01 0.866531E-01 #Vac0 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kk # I1 : 16 # ISPIN : 2 IELAST : 100 # E1,E2 : 0.48884 0.56237 EFERMI : 0.525600 EFCTR 1.000000 # FERMI : 0.52560 # TK = 100.0 Kelvin = 1.990 mRyd # ALAT : 6.57058 # INTERV X,Y,Z : 20 20 20 # NACLS : 70 0.489600E+00 0.558136E+00 0.864371E-01 0.196909E+00 0.277500E+00 0.162586E+00 -0.163937E+00 0.490300E+00 0.541550E+00 0.836587E-01 0.188342E+00 0.269112E+00 0.159031E+00 -0.158829E+00 0.491100E+00 0.525564E+00 0.790200E-01 0.181386E+00 0.263357E+00 0.157043E+00 -0.156105E+00 0.491800E+00 0.512121E+00 0.742100E-01 0.178229E+00 0.257257E+00 0.157464E+00 -0.154174E+00 0.492500E+00 0.500144E+00 0.702750E-01 0.176774E+00 0.247825E+00 0.156675E+00 -0.150629E+00 0.493300E+00 0.484857E+00 0.648121E-01 0.174619E+00 0.238793E+00 0.153864E+00 -0.147505E+00 0.494000E+00 0.479988E+00 0.640781E-01 0.176028E+00 0.234825E+00 0.149487E+00 -0.145127E+00 0.494800E+00 0.462879E+00 0.613321E-01 0.170377E+00 0.223371E+00 0.144821E+00 -0.139126E+00 0.495500E+00 0.437850E+00 0.618800E-01 0.159655E+00 0.208819E+00 0.138056E+00 -0.130803E+00 0.496300E+00 0.404693E+00 0.593607E-01 0.144511E+00 0.192579E+00 0.131136E+00 -0.122192E+00 0.497000E+00 0.383886E+00 0.576843E-01 0.134020E+00 0.184457E+00 0.126614E+00 -0.117471E+00 0.497700E+00 0.380494E+00 0.583456E-01 0.132434E+00 0.183200E+00 0.125125E+00 -0.117845E+00 0.498500E+00 0.378093E+00 0.578679E-01 0.130810E+00 0.182921E+00 0.124836E+00 -0.118809E+00 0.499200E+00 0.391606E+00 0.599475E-01 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-0.251810E-01 0.322499E-02 0.439467E+00 -0.444340E+00 -0.329065E-02 -0.234356E-01 -0.397894E+00 -0.223145E-01 0.266876E-02 0.450352E+00 -0.422103E+00 -0.347131E-02 -0.203672E-01 -0.379862E+00 -0.205191E-01 0.223303E-02 0.459876E+00 -0.422971E+00 -0.375859E-02 -0.192173E-01 -0.381960E+00 -0.201033E-01 0.205690E-02 0.469400E+00 -0.436245E+00 -0.400096E-02 -0.196439E-01 -0.394175E+00 -0.206116E-01 0.216966E-02 0.480285E+00 -0.445472E+00 -0.414986E-02 -0.201242E-01 -0.402441E+00 -0.211853E-01 0.237876E-02 0.489809E+00 -0.440564E+00 -0.413711E-02 -0.201003E-01 -0.397696E+00 -0.210953E-01 0.246958E-02 #Mo42 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kk # I1 : 1 # ISPIN : 2 IELAST : 100 # E1,E2 : 0.48884 0.56237 EFERMI : 0.525600 EFCTR 1.000000 # FERMI : 0.52560 # TK = 100.0 Kelvin = 1.990 mRyd # ALAT : 6.57058 # INTERV X,Y,Z : 20 20 20 # NACLS : 70 -0.489809E+00 0.344533E+00 0.451718E-02 0.333506E-01 0.298026E+00 0.140423E-01 -0.546978E-02 -0.480285E+00 0.333995E+00 0.441380E-02 0.325816E-01 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-0.277207E-01 0.374133E-02 0.429943E+00 -0.489884E+00 -0.464335E-02 -0.281087E-01 -0.436161E+00 -0.241546E-01 0.312845E-02 0.439467E+00 -0.447077E+00 -0.446331E-02 -0.236129E-01 -0.400045E+00 -0.215910E-01 0.259467E-02 0.450352E+00 -0.426379E+00 -0.443661E-02 -0.205313E-01 -0.383499E+00 -0.200576E-01 0.220310E-02 0.459876E+00 -0.424972E+00 -0.461815E-02 -0.191979E-01 -0.383574E+00 -0.195815E-01 0.208388E-02 0.469400E+00 -0.433951E+00 -0.489479E-02 -0.193783E-01 -0.391790E+00 -0.200278E-01 0.226245E-02 0.480285E+00 -0.438296E+00 -0.513568E-02 -0.196082E-01 -0.395621E+00 -0.206251E-01 0.253794E-02 0.489809E+00 -0.428388E+00 -0.521280E-02 -0.195313E-01 -0.385851E+00 -0.205923E-01 0.274396E-02 #Mo42 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kk # I1 : 2 # ISPIN : 2 IELAST : 100 # E1,E2 : 0.48884 0.56237 EFERMI : 0.525600 EFCTR 1.000000 # FERMI : 0.52560 # TK = 100.0 Kelvin = 1.990 mRyd # ALAT : 6.57058 # INTERV X,Y,Z : 20 20 20 # NACLS : 70 -0.489809E+00 0.353623E+00 0.507525E-02 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0.195313E-01 0.385851E+00 0.205923E-01 -0.274396E-02 #Te52 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kk # I1 : 3 # ISPIN : 1 IELAST : 100 # E1,E2 : 0.48884 0.56237 EFERMI : 0.525600 EFCTR 1.000000 # FERMI : 0.52560 # TK = 100.0 Kelvin = 1.990 mRyd # ALAT : 6.57058 # INTERV X,Y,Z : 20 20 20 # NACLS : 70 -0.489809E+00 -0.124478E+00 -0.636525E-02 -0.987930E-01 -0.117487E-01 -0.102173E-01 0.245373E-02 -0.480285E+00 -0.121539E+00 -0.621399E-02 -0.963077E-01 -0.114400E-01 -0.995026E-02 0.239213E-02 -0.469400E+00 -0.120200E+00 -0.614565E-02 -0.955743E-01 -0.109076E-01 -0.966447E-02 0.218263E-02 -0.459876E+00 -0.119744E+00 -0.605992E-02 -0.959460E-01 -0.104357E-01 -0.940723E-02 0.200324E-02 -0.450352E+00 -0.117620E+00 -0.592684E-02 -0.946278E-01 -0.996450E-02 -0.898100E-02 0.189887E-02 -0.439467E+00 -0.114142E+00 -0.586494E-02 -0.923986E-01 -0.919461E-02 -0.837930E-02 0.171917E-02 -0.429943E+00 -0.111617E+00 -0.583667E-02 -0.903489E-01 -0.907609E-02 -0.819963E-02 0.174852E-02 -0.419059E+00 -0.107376E+00 -0.572235E-02 -0.864101E-01 -0.879194E-02 -0.815304E-02 0.169397E-02 -0.409535E+00 -0.102333E+00 -0.547873E-02 -0.814345E-01 -0.886203E-02 -0.833009E-02 0.174700E-02 -0.398650E+00 -0.960793E-01 -0.526629E-02 -0.759219E-01 -0.847748E-02 -0.800761E-02 0.165728E-02 -0.389126E+00 -0.916768E-01 -0.516382E-02 -0.722428E-01 -0.809371E-02 -0.771205E-02 0.158950E-02 -0.379602E+00 -0.908285E-01 -0.517661E-02 -0.716184E-01 -0.795157E-02 -0.766217E-02 0.159560E-02 -0.368717E+00 -0.903659E-01 -0.524907E-02 -0.713110E-01 -0.784539E-02 -0.767845E-02 0.155926E-02 -0.359193E+00 -0.924091E-01 -0.531386E-02 -0.729087E-01 -0.805998E-02 -0.773797E-02 0.161581E-02 -0.348308E+00 -0.912216E-01 -0.526330E-02 -0.724103E-01 -0.760443E-02 -0.736976E-02 0.154535E-02 -0.338784E+00 -0.884600E-01 -0.504082E-02 -0.707933E-01 -0.726391E-02 -0.690193E-02 0.150124E-02 -0.327900E+00 -0.825982E-01 -0.472446E-02 -0.663121E-01 -0.659120E-02 -0.622109E-02 0.135609E-02 -0.318376E+00 -0.778628E-01 -0.443356E-02 -0.624119E-01 -0.616911E-02 -0.617195E-02 0.128448E-02 -0.308852E+00 -0.767958E-01 -0.429491E-02 -0.611362E-01 -0.637963E-02 -0.636291E-02 0.130087E-02 -0.297967E+00 -0.748494E-01 -0.417390E-02 -0.591922E-01 -0.635023E-02 -0.634488E-02 0.123834E-02 -0.288443E+00 -0.759818E-01 -0.421314E-02 -0.597778E-01 -0.660242E-02 -0.663568E-02 0.128461E-02 -0.277558E+00 -0.744976E-01 -0.418766E-02 -0.587932E-01 -0.647833E-02 -0.648694E-02 0.125204E-02 -0.268034E+00 -0.754458E-01 -0.421980E-02 -0.596933E-01 -0.647013E-02 -0.641124E-02 0.132664E-02 -0.257150E+00 -0.744514E-01 -0.417359E-02 -0.591512E-01 -0.621951E-02 -0.612438E-02 0.131987E-02 -0.247626E+00 -0.735926E-01 -0.411138E-02 -0.589014E-01 -0.601949E-02 -0.593465E-02 0.130575E-02 -0.238101E+00 -0.744903E-01 -0.413569E-02 -0.596800E-01 -0.596069E-02 -0.593341E-02 0.133578E-02 -0.227217E+00 -0.751402E-01 -0.418540E-02 -0.602107E-01 -0.600479E-02 -0.595964E-02 0.133987E-02 -0.217693E+00 -0.779874E-01 -0.425862E-02 -0.622065E-01 -0.658681E-02 -0.650926E-02 0.143048E-02 -0.206808E+00 -0.791679E-01 -0.427412E-02 -0.629542E-01 -0.679175E-02 -0.678041E-02 0.147049E-02 -0.197284E+00 -0.808249E-01 -0.431232E-02 -0.637876E-01 -0.718765E-02 -0.703560E-02 0.156527E-02 -0.186399E+00 -0.796052E-01 -0.427108E-02 -0.627443E-01 -0.706684E-02 -0.698337E-02 0.156265E-02 -0.176875E+00 -0.765488E-01 -0.413327E-02 -0.606086E-01 -0.671825E-02 -0.679364E-02 0.150643E-02 -0.167351E+00 -0.743934E-01 -0.401382E-02 -0.589643E-01 -0.638514E-02 -0.649061E-02 0.145294E-02 -0.156467E+00 -0.719525E-01 -0.390385E-02 -0.571316E-01 -0.588205E-02 -0.624786E-02 0.136646E-02 -0.146943E+00 -0.730543E-01 -0.390040E-02 -0.580947E-01 -0.599211E-02 -0.649429E-02 0.137722E-02 -0.136058E+00 -0.729043E-01 -0.387550E-02 -0.581805E-01 -0.578283E-02 -0.648022E-02 0.134913E-02 -0.126534E+00 -0.751247E-01 -0.391051E-02 -0.596703E-01 -0.599726E-02 -0.681281E-02 0.140246E-02 -0.115649E+00 -0.761503E-01 -0.393304E-02 -0.604999E-01 -0.601372E-02 -0.709939E-02 0.140008E-02 -0.106125E+00 -0.784020E-01 -0.397850E-02 -0.620250E-01 -0.636231E-02 -0.749943E-02 0.142720E-02 -0.966012E-01 -0.819793E-01 -0.401148E-02 -0.645713E-01 -0.694924E-02 -0.791253E-02 0.150140E-02 -0.857165E-01 -0.855827E-01 -0.406560E-02 -0.676114E-01 -0.719336E-02 -0.826276E-02 0.156389E-02 -0.761925E-01 -0.883534E-01 -0.415457E-02 -0.699674E-01 -0.741458E-02 -0.848397E-02 0.165525E-02 -0.653078E-01 -0.891810E-01 -0.422966E-02 -0.710595E-01 -0.718601E-02 -0.844965E-02 0.169289E-02 -0.557838E-01 -0.871774E-01 -0.422458E-02 -0.698618E-01 -0.694189E-02 -0.795249E-02 0.169895E-02 -0.448991E-01 -0.846430E-01 -0.419842E-02 -0.681437E-01 -0.657860E-02 -0.749365E-02 0.166658E-02 -0.353751E-01 -0.801901E-01 -0.400932E-02 -0.645334E-01 -0.622266E-02 -0.699807E-02 0.159552E-02 -0.258510E-01 -0.749827E-01 -0.370021E-02 -0.601352E-01 -0.613599E-02 -0.648354E-02 0.150722E-02 -0.149664E-01 -0.698489E-01 -0.340653E-02 -0.559893E-01 -0.584992E-02 -0.592814E-02 0.140537E-02 -0.544232E-02 -0.672659E-01 -0.319864E-02 -0.538309E-01 -0.578586E-02 -0.574847E-02 0.134257E-02 0.544232E-02 -0.642489E-01 -0.301515E-02 -0.517657E-01 -0.539843E-02 -0.547162E-02 0.125949E-02 0.149664E-01 -0.629589E-01 -0.287166E-02 -0.503168E-01 -0.549086E-02 -0.550298E-02 0.119762E-02 0.258510E-01 -0.587680E-01 -0.260083E-02 -0.468141E-01 -0.512198E-02 -0.529081E-02 0.107315E-02 0.353751E-01 -0.541917E-01 -0.232086E-02 -0.426746E-01 -0.493813E-02 -0.511578E-02 0.926800E-03 0.448991E-01 -0.512364E-01 -0.211647E-02 -0.395904E-01 -0.508166E-02 -0.520872E-02 0.799774E-03 0.557838E-01 -0.463290E-01 -0.184916E-02 -0.353399E-01 -0.473002E-02 -0.503640E-02 0.615336E-03 0.653078E-01 -0.446179E-01 -0.171783E-02 -0.334754E-01 -0.487384E-02 -0.508864E-02 0.501059E-03 0.761925E-01 -0.404528E-01 -0.145421E-02 -0.296766E-01 -0.471522E-02 -0.497088E-02 0.304691E-03 0.857165E-01 -0.407101E-01 -0.139302E-02 -0.291657E-01 -0.508625E-02 -0.521653E-02 0.218735E-03 0.966012E-01 -0.383886E-01 -0.121955E-02 -0.267991E-01 -0.512324E-02 -0.528997E-02 0.537796E-04 0.106125E+00 -0.384505E-01 -0.116075E-02 -0.264344E-01 -0.539455E-02 -0.552527E-02 -0.251888E-04 0.115649E+00 -0.402756E-01 -0.119483E-02 -0.276262E-01 -0.567084E-02 -0.568498E-02 -0.135512E-04 0.126534E+00 -0.378867E-01 -0.106562E-02 -0.257310E-01 -0.539423E-02 -0.553976E-02 -0.958730E-04 0.136058E+00 -0.388525E-01 -0.111764E-02 -0.264215E-01 -0.563592E-02 -0.562389E-02 -0.486190E-04 0.146943E+00 -0.370346E-01 -0.105123E-02 -0.248080E-01 -0.555855E-02 -0.542542E-02 -0.121571E-03 0.156467E+00 -0.424612E-01 -0.124177E-02 -0.284178E-01 -0.661253E-02 -0.617292E-02 -0.882620E-04 0.167351E+00 -0.470666E-01 -0.133775E-02 -0.311201E-01 -0.755560E-02 -0.692982E-02 -0.169077E-03 0.176875E+00 -0.548359E-01 -0.150953E-02 -0.364556E-01 -0.869377E-02 -0.792834E-02 -0.175172E-03 0.186399E+00 -0.622230E-01 -0.167100E-02 -0.417960E-01 -0.982945E-02 -0.881012E-02 -0.111111E-03 0.197284E+00 -0.646342E-01 -0.165007E-02 -0.433598E-01 -0.103407E-01 -0.916048E-02 -0.160068E-03 0.206808E+00 -0.669039E-01 -0.171340E-02 -0.453025E-01 -0.104918E-01 -0.932553E-02 -0.448384E-04 0.217693E+00 -0.673757E-01 -0.167855E-02 -0.457573E-01 -0.104121E-01 -0.948650E-02 -0.322027E-04 0.227217E+00 -0.729721E-01 -0.184239E-02 -0.502440E-01 -0.109967E-01 -0.100132E-01 0.955291E-04 0.238101E+00 -0.795307E-01 -0.196181E-02 -0.552500E-01 -0.116500E-01 -0.108068E-01 0.112106E-03 0.247626E+00 -0.888271E-01 -0.223358E-02 -0.624159E-01 -0.126616E-01 -0.117303E-01 0.291126E-03 0.257150E+00 -0.986004E-01 -0.261394E-02 -0.701228E-01 -0.139394E-01 -0.126072E-01 0.643375E-03 0.268034E+00 -0.109587E+00 -0.297483E-02 -0.787028E-01 -0.153028E-01 -0.136817E-01 0.966773E-03 0.277558E+00 -0.118792E+00 -0.329575E-02 -0.860760E-01 -0.162279E-01 -0.144231E-01 0.123766E-02 0.288443E+00 -0.126145E+00 -0.351041E-02 -0.919071E-01 -0.169586E-01 -0.152787E-01 0.137685E-02 0.297967E+00 -0.127237E+00 -0.362324E-02 -0.927679E-01 -0.169367E-01 -0.153514E-01 0.147364E-02 0.308852E+00 -0.127250E+00 -0.372403E-02 -0.930516E-01 -0.166862E-01 -0.152886E-01 0.156911E-02 0.318376E+00 -0.123888E+00 -0.376750E-02 -0.908494E-01 -0.160462E-01 -0.148046E-01 0.165302E-02 0.327900E+00 -0.120956E+00 -0.381353E-02 -0.891312E-01 -0.155278E-01 -0.142651E-01 0.170644E-02 0.338784E+00 -0.121891E+00 -0.393675E-02 -0.903370E-01 -0.152797E-01 -0.140969E-01 0.173658E-02 0.348308E+00 -0.126664E+00 -0.402733E-02 -0.943795E-01 -0.155361E-01 -0.143647E-01 0.170023E-02 0.359193E+00 -0.134847E+00 -0.415434E-02 -0.101042E+00 -0.162047E-01 -0.149852E-01 0.163272E-02 0.368717E+00 -0.142408E+00 -0.419436E-02 -0.107145E+00 -0.170424E-01 -0.157575E-01 0.167008E-02 0.379602E+00 -0.152405E+00 -0.424655E-02 -0.115228E+00 -0.179624E-01 -0.168694E-01 0.176369E-02 0.389126E+00 -0.158138E+00 -0.411969E-02 -0.119592E+00 -0.185934E-01 -0.175372E-01 0.171467E-02 0.398650E+00 -0.156783E+00 -0.384441E-02 -0.118042E+00 -0.187273E-01 -0.176221E-01 0.150221E-02 0.409535E+00 -0.153500E+00 -0.352417E-02 -0.115249E+00 -0.185304E-01 -0.175183E-01 0.127504E-02 0.419059E+00 -0.136252E+00 -0.308647E-02 -0.101892E+00 -0.167916E-01 -0.158071E-01 0.126680E-02 0.429943E+00 -0.118704E+00 -0.262266E-02 -0.885257E-01 -0.148387E-01 -0.140649E-01 0.129485E-02 0.439467E+00 -0.104687E+00 -0.235984E-02 -0.774842E-01 -0.136353E-01 -0.126656E-01 0.138620E-02 0.450352E+00 -0.945973E-01 -0.209149E-02 -0.692074E-01 -0.127976E-01 -0.118001E-01 0.139610E-02 0.459876E+00 -0.900015E-01 -0.201045E-02 -0.650928E-01 -0.126007E-01 -0.116930E-01 0.144032E-02 0.469400E+00 -0.906957E-01 -0.211165E-02 -0.655083E-01 -0.128406E-01 -0.118415E-01 0.153580E-02 0.480285E+00 -0.918442E-01 -0.214178E-02 -0.667372E-01 -0.127409E-01 -0.118332E-01 0.161578E-02 0.489809E+00 -0.930596E-01 -0.226349E-02 -0.684349E-01 -0.124322E-01 -0.116159E-01 0.167705E-02 #Te52 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kk # I1 : 3 # ISPIN : 2 IELAST : 100 # E1,E2 : 0.48884 0.56237 EFERMI : 0.525600 EFCTR 1.000000 # FERMI : 0.52560 # TK = 100.0 Kelvin = 1.990 mRyd # ALAT : 6.57058 # INTERV X,Y,Z : 20 20 20 # NACLS : 70 -0.489809E+00 0.124478E+00 0.636525E-02 0.987930E-01 0.117487E-01 0.102173E-01 -0.245373E-02 -0.480285E+00 0.121539E+00 0.621399E-02 0.963077E-01 0.114400E-01 0.995026E-02 -0.239213E-02 -0.469400E+00 0.120200E+00 0.614565E-02 0.955743E-01 0.109076E-01 0.966447E-02 -0.218263E-02 -0.459876E+00 0.119744E+00 0.605992E-02 0.959460E-01 0.104357E-01 0.940723E-02 -0.200324E-02 -0.450352E+00 0.117620E+00 0.592684E-02 0.946278E-01 0.996450E-02 0.898100E-02 -0.189887E-02 -0.439467E+00 0.114142E+00 0.586494E-02 0.923986E-01 0.919461E-02 0.837930E-02 -0.171917E-02 -0.429943E+00 0.111617E+00 0.583667E-02 0.903489E-01 0.907609E-02 0.819963E-02 -0.174852E-02 -0.419059E+00 0.107376E+00 0.572235E-02 0.864101E-01 0.879194E-02 0.815304E-02 -0.169397E-02 -0.409535E+00 0.102333E+00 0.547873E-02 0.814345E-01 0.886203E-02 0.833009E-02 -0.174700E-02 -0.398650E+00 0.960793E-01 0.526629E-02 0.759219E-01 0.847748E-02 0.800761E-02 -0.165728E-02 -0.389126E+00 0.916768E-01 0.516382E-02 0.722428E-01 0.809371E-02 0.771205E-02 -0.158950E-02 -0.379602E+00 0.908285E-01 0.517661E-02 0.716184E-01 0.795157E-02 0.766217E-02 -0.159560E-02 -0.368717E+00 0.903659E-01 0.524907E-02 0.713110E-01 0.784539E-02 0.767845E-02 -0.155926E-02 -0.359193E+00 0.924091E-01 0.531386E-02 0.729087E-01 0.805998E-02 0.773797E-02 -0.161581E-02 -0.348308E+00 0.912216E-01 0.526330E-02 0.724103E-01 0.760443E-02 0.736976E-02 -0.154535E-02 -0.338784E+00 0.884600E-01 0.504082E-02 0.707933E-01 0.726391E-02 0.690193E-02 -0.150124E-02 -0.327900E+00 0.825982E-01 0.472446E-02 0.663121E-01 0.659120E-02 0.622109E-02 -0.135609E-02 -0.318376E+00 0.778628E-01 0.443356E-02 0.624119E-01 0.616911E-02 0.617195E-02 -0.128448E-02 -0.308852E+00 0.767958E-01 0.429491E-02 0.611362E-01 0.637963E-02 0.636291E-02 -0.130087E-02 -0.297967E+00 0.748494E-01 0.417390E-02 0.591922E-01 0.635023E-02 0.634488E-02 -0.123834E-02 -0.288443E+00 0.759818E-01 0.421314E-02 0.597778E-01 0.660242E-02 0.663568E-02 -0.128461E-02 -0.277558E+00 0.744976E-01 0.418766E-02 0.587932E-01 0.647833E-02 0.648694E-02 -0.125204E-02 -0.268034E+00 0.754458E-01 0.421980E-02 0.596933E-01 0.647013E-02 0.641124E-02 -0.132664E-02 -0.257150E+00 0.744514E-01 0.417359E-02 0.591512E-01 0.621951E-02 0.612438E-02 -0.131987E-02 -0.247626E+00 0.735926E-01 0.411138E-02 0.589014E-01 0.601949E-02 0.593465E-02 -0.130575E-02 -0.238101E+00 0.744903E-01 0.413569E-02 0.596800E-01 0.596069E-02 0.593341E-02 -0.133578E-02 -0.227217E+00 0.751402E-01 0.418540E-02 0.602107E-01 0.600479E-02 0.595964E-02 -0.133987E-02 -0.217693E+00 0.779874E-01 0.425862E-02 0.622065E-01 0.658681E-02 0.650926E-02 -0.143048E-02 -0.206808E+00 0.791679E-01 0.427412E-02 0.629542E-01 0.679175E-02 0.678041E-02 -0.147049E-02 -0.197284E+00 0.808249E-01 0.431232E-02 0.637876E-01 0.718765E-02 0.703560E-02 -0.156527E-02 -0.186399E+00 0.796052E-01 0.427108E-02 0.627443E-01 0.706684E-02 0.698337E-02 -0.156265E-02 -0.176875E+00 0.765488E-01 0.413327E-02 0.606086E-01 0.671825E-02 0.679364E-02 -0.150643E-02 -0.167351E+00 0.743934E-01 0.401382E-02 0.589643E-01 0.638514E-02 0.649061E-02 -0.145294E-02 -0.156467E+00 0.719525E-01 0.390385E-02 0.571316E-01 0.588205E-02 0.624786E-02 -0.136646E-02 -0.146943E+00 0.730543E-01 0.390040E-02 0.580947E-01 0.599211E-02 0.649429E-02 -0.137722E-02 -0.136058E+00 0.729043E-01 0.387550E-02 0.581805E-01 0.578283E-02 0.648022E-02 -0.134913E-02 -0.126534E+00 0.751247E-01 0.391051E-02 0.596703E-01 0.599726E-02 0.681281E-02 -0.140246E-02 -0.115649E+00 0.761503E-01 0.393304E-02 0.604999E-01 0.601372E-02 0.709939E-02 -0.140008E-02 -0.106125E+00 0.784020E-01 0.397850E-02 0.620250E-01 0.636231E-02 0.749943E-02 -0.142720E-02 -0.966012E-01 0.819793E-01 0.401148E-02 0.645713E-01 0.694924E-02 0.791253E-02 -0.150140E-02 -0.857165E-01 0.855827E-01 0.406560E-02 0.676114E-01 0.719336E-02 0.826276E-02 -0.156389E-02 -0.761925E-01 0.883534E-01 0.415457E-02 0.699674E-01 0.741458E-02 0.848397E-02 -0.165525E-02 -0.653078E-01 0.891810E-01 0.422966E-02 0.710595E-01 0.718601E-02 0.844965E-02 -0.169289E-02 -0.557838E-01 0.871774E-01 0.422458E-02 0.698618E-01 0.694189E-02 0.795249E-02 -0.169895E-02 -0.448991E-01 0.846430E-01 0.419842E-02 0.681437E-01 0.657860E-02 0.749365E-02 -0.166658E-02 -0.353751E-01 0.801901E-01 0.400932E-02 0.645334E-01 0.622266E-02 0.699807E-02 -0.159552E-02 -0.258510E-01 0.749827E-01 0.370021E-02 0.601352E-01 0.613599E-02 0.648354E-02 -0.150722E-02 -0.149664E-01 0.698489E-01 0.340653E-02 0.559893E-01 0.584992E-02 0.592814E-02 -0.140537E-02 -0.544232E-02 0.672659E-01 0.319864E-02 0.538309E-01 0.578586E-02 0.574847E-02 -0.134257E-02 0.544232E-02 0.642489E-01 0.301515E-02 0.517657E-01 0.539843E-02 0.547162E-02 -0.125949E-02 0.149664E-01 0.629589E-01 0.287166E-02 0.503168E-01 0.549086E-02 0.550298E-02 -0.119762E-02 0.258510E-01 0.587680E-01 0.260083E-02 0.468141E-01 0.512198E-02 0.529081E-02 -0.107315E-02 0.353751E-01 0.541917E-01 0.232086E-02 0.426746E-01 0.493813E-02 0.511578E-02 -0.926800E-03 0.448991E-01 0.512364E-01 0.211647E-02 0.395904E-01 0.508166E-02 0.520872E-02 -0.799774E-03 0.557838E-01 0.463290E-01 0.184916E-02 0.353399E-01 0.473002E-02 0.503640E-02 -0.615336E-03 0.653078E-01 0.446179E-01 0.171783E-02 0.334754E-01 0.487384E-02 0.508864E-02 -0.501059E-03 0.761925E-01 0.404528E-01 0.145421E-02 0.296766E-01 0.471522E-02 0.497088E-02 -0.304691E-03 0.857165E-01 0.407101E-01 0.139302E-02 0.291657E-01 0.508625E-02 0.521653E-02 -0.218735E-03 0.966012E-01 0.383886E-01 0.121955E-02 0.267991E-01 0.512324E-02 0.528997E-02 -0.537796E-04 0.106125E+00 0.384505E-01 0.116075E-02 0.264344E-01 0.539455E-02 0.552527E-02 0.251888E-04 0.115649E+00 0.402756E-01 0.119483E-02 0.276262E-01 0.567084E-02 0.568498E-02 0.135512E-04 0.126534E+00 0.378867E-01 0.106562E-02 0.257310E-01 0.539423E-02 0.553976E-02 0.958730E-04 0.136058E+00 0.388525E-01 0.111764E-02 0.264215E-01 0.563592E-02 0.562389E-02 0.486190E-04 0.146943E+00 0.370346E-01 0.105123E-02 0.248080E-01 0.555855E-02 0.542542E-02 0.121571E-03 0.156467E+00 0.424612E-01 0.124177E-02 0.284178E-01 0.661253E-02 0.617292E-02 0.882620E-04 0.167351E+00 0.470666E-01 0.133775E-02 0.311201E-01 0.755560E-02 0.692982E-02 0.169077E-03 0.176875E+00 0.548359E-01 0.150953E-02 0.364556E-01 0.869377E-02 0.792834E-02 0.175172E-03 0.186399E+00 0.622230E-01 0.167100E-02 0.417960E-01 0.982945E-02 0.881012E-02 0.111111E-03 0.197284E+00 0.646342E-01 0.165007E-02 0.433598E-01 0.103407E-01 0.916048E-02 0.160068E-03 0.206808E+00 0.669039E-01 0.171340E-02 0.453025E-01 0.104918E-01 0.932553E-02 0.448384E-04 0.217693E+00 0.673757E-01 0.167855E-02 0.457573E-01 0.104121E-01 0.948650E-02 0.322027E-04 0.227217E+00 0.729721E-01 0.184239E-02 0.502440E-01 0.109967E-01 0.100132E-01 -0.955291E-04 0.238101E+00 0.795307E-01 0.196181E-02 0.552500E-01 0.116500E-01 0.108068E-01 -0.112106E-03 0.247626E+00 0.888271E-01 0.223358E-02 0.624159E-01 0.126616E-01 0.117303E-01 -0.291126E-03 0.257150E+00 0.986004E-01 0.261394E-02 0.701228E-01 0.139394E-01 0.126072E-01 -0.643375E-03 0.268034E+00 0.109587E+00 0.297483E-02 0.787028E-01 0.153028E-01 0.136817E-01 -0.966773E-03 0.277558E+00 0.118792E+00 0.329575E-02 0.860760E-01 0.162279E-01 0.144231E-01 -0.123766E-02 0.288443E+00 0.126145E+00 0.351041E-02 0.919071E-01 0.169586E-01 0.152787E-01 -0.137685E-02 0.297967E+00 0.127237E+00 0.362324E-02 0.927679E-01 0.169367E-01 0.153514E-01 -0.147364E-02 0.308852E+00 0.127250E+00 0.372403E-02 0.930516E-01 0.166862E-01 0.152886E-01 -0.156911E-02 0.318376E+00 0.123888E+00 0.376750E-02 0.908494E-01 0.160462E-01 0.148046E-01 -0.165302E-02 0.327900E+00 0.120956E+00 0.381353E-02 0.891312E-01 0.155278E-01 0.142651E-01 -0.170644E-02 0.338784E+00 0.121891E+00 0.393675E-02 0.903370E-01 0.152797E-01 0.140969E-01 -0.173658E-02 0.348308E+00 0.126664E+00 0.402733E-02 0.943795E-01 0.155361E-01 0.143647E-01 -0.170023E-02 0.359193E+00 0.134847E+00 0.415434E-02 0.101042E+00 0.162047E-01 0.149852E-01 -0.163272E-02 0.368717E+00 0.142408E+00 0.419436E-02 0.107145E+00 0.170424E-01 0.157575E-01 -0.167008E-02 0.379602E+00 0.152405E+00 0.424655E-02 0.115228E+00 0.179624E-01 0.168694E-01 -0.176369E-02 0.389126E+00 0.158138E+00 0.411969E-02 0.119592E+00 0.185934E-01 0.175372E-01 -0.171467E-02 0.398650E+00 0.156783E+00 0.384441E-02 0.118042E+00 0.187273E-01 0.176221E-01 -0.150221E-02 0.409535E+00 0.153500E+00 0.352417E-02 0.115249E+00 0.185304E-01 0.175183E-01 -0.127504E-02 0.419059E+00 0.136252E+00 0.308647E-02 0.101892E+00 0.167916E-01 0.158071E-01 -0.126680E-02 0.429943E+00 0.118704E+00 0.262266E-02 0.885257E-01 0.148387E-01 0.140649E-01 -0.129485E-02 0.439467E+00 0.104687E+00 0.235984E-02 0.774842E-01 0.136353E-01 0.126656E-01 -0.138620E-02 0.450352E+00 0.945973E-01 0.209149E-02 0.692074E-01 0.127976E-01 0.118001E-01 -0.139610E-02 0.459876E+00 0.900015E-01 0.201045E-02 0.650928E-01 0.126007E-01 0.116930E-01 -0.144032E-02 0.469400E+00 0.906957E-01 0.211165E-02 0.655083E-01 0.128406E-01 0.118415E-01 -0.153580E-02 0.480285E+00 0.918442E-01 0.214178E-02 0.667372E-01 0.127409E-01 0.118332E-01 -0.161578E-02 0.489809E+00 0.930596E-01 0.226349E-02 0.684349E-01 0.124322E-01 0.116159E-01 -0.167705E-02 #Te52 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kk # I1 : 4 # ISPIN : 1 IELAST : 100 # E1,E2 : 0.48884 0.56237 EFERMI : 0.525600 EFCTR 1.000000 # FERMI : 0.52560 # TK = 100.0 Kelvin = 1.990 mRyd # ALAT : 6.57058 # INTERV X,Y,Z : 20 20 20 # NACLS : 70 -0.489809E+00 -0.195793E+00 -0.707828E-02 -0.179441E+00 -0.143321E-01 -0.990019E-02 0.148755E-01 -0.480285E+00 -0.189505E+00 -0.681019E-02 -0.173534E+00 -0.140276E-01 -0.960298E-02 0.143566E-01 -0.469400E+00 -0.185567E+00 -0.674077E-02 -0.169982E+00 -0.137793E-01 -0.928701E-02 0.141725E-01 -0.459876E+00 -0.181927E+00 -0.670701E-02 -0.166783E+00 -0.133735E-01 -0.896204E-02 0.139563E-01 -0.450352E+00 -0.176897E+00 -0.653081E-02 -0.162468E+00 -0.128346E-01 -0.864521E-02 0.135159E-01 -0.439467E+00 -0.171768E+00 -0.634813E-02 -0.158489E+00 -0.120794E-01 -0.811944E-02 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0.288165E-02 0.469400E+00 0.140961E+00 0.238216E-02 0.115595E+00 0.131585E-01 0.730709E-02 0.242833E-02 0.480285E+00 0.139715E+00 0.232465E-02 0.114633E+00 0.136082E-01 0.720334E-02 0.196445E-02 0.489809E+00 0.135911E+00 0.233320E-02 0.111117E+00 0.137428E-01 0.722854E-02 0.147037E-02 #Te52 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kk # I1 : 5 # ISPIN : 1 IELAST : 100 # E1,E2 : 0.48884 0.56237 EFERMI : 0.525600 EFCTR 1.000000 # FERMI : 0.52560 # TK = 100.0 Kelvin = 1.990 mRyd # ALAT : 6.57058 # INTERV X,Y,Z : 20 20 20 # NACLS : 70 -0.489809E+00 -0.116556E+00 -0.627259E-02 -0.918799E-01 -0.104315E-01 -0.920301E-02 0.133467E-02 -0.480285E+00 -0.113164E+00 -0.607397E-02 -0.891463E-01 -0.102420E-01 -0.894334E-02 0.127225E-02 -0.469400E+00 -0.110463E+00 -0.592137E-02 -0.871293E-01 -0.983614E-02 -0.865020E-02 0.104724E-02 -0.459876E+00 -0.108111E+00 -0.574697E-02 -0.855743E-01 -0.927441E-02 -0.840030E-02 0.879614E-03 -0.450352E+00 -0.104809E+00 -0.554759E-02 -0.831948E-01 -0.883998E-02 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-0.224238E+00 -0.557376E-02 -0.184014E+00 -0.212016E-01 -0.141059E-01 0.493330E-03 0.389126E+00 -0.230208E+00 -0.571801E-02 -0.189253E+00 -0.217591E-01 -0.143736E-01 0.954162E-03 0.398650E+00 -0.224854E+00 -0.563896E-02 -0.185040E+00 -0.214986E-01 -0.140887E-01 0.155531E-02 0.409535E+00 -0.216966E+00 -0.551825E-02 -0.178746E+00 -0.207931E-01 -0.136738E-01 0.185163E-02 0.419059E+00 -0.191140E+00 -0.491561E-02 -0.157320E+00 -0.183897E-01 -0.120459E-01 0.141300E-02 0.429943E+00 -0.166237E+00 -0.429820E-02 -0.136804E+00 -0.157086E-01 -0.101926E-01 0.632976E-03 0.439467E+00 -0.147216E+00 -0.385106E-02 -0.120747E+00 -0.140276E-01 -0.876464E-02 0.166565E-03 0.450352E+00 -0.134026E+00 -0.347060E-02 -0.109738E+00 -0.130013E-01 -0.775142E-02 -0.121114E-03 0.459876E+00 -0.128545E+00 -0.319895E-02 -0.105065E+00 -0.129236E-01 -0.725006E-02 -0.303442E-04 0.469400E+00 -0.129322E+00 -0.307446E-02 -0.105646E+00 -0.135365E-01 -0.736910E-02 0.389080E-03 0.480285E+00 -0.129131E+00 -0.287984E-02 -0.105740E+00 -0.138948E-01 -0.750205E-02 0.830003E-03 0.489809E+00 -0.127977E+00 -0.280595E-02 -0.104964E+00 -0.140515E-01 -0.747338E-02 0.124046E-02 #Te52 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kk # I1 : 6 # ISPIN : 2 IELAST : 100 # E1,E2 : 0.48884 0.56237 EFERMI : 0.525600 EFCTR 1.000000 # FERMI : 0.52560 # TK = 100.0 Kelvin = 1.990 mRyd # ALAT : 6.57058 # INTERV X,Y,Z : 20 20 20 # NACLS : 70 -0.489809E+00 0.205982E+00 0.683264E-02 0.189441E+00 0.145747E-01 0.100472E-01 -0.148503E-01 -0.480285E+00 0.199185E+00 0.659540E-02 0.182920E+00 0.142554E-01 0.965856E-02 -0.142980E-01 -0.469400E+00 0.195455E+00 0.650899E-02 0.179649E+00 0.140072E-01 0.944870E-02 -0.141412E-01 -0.459876E+00 0.192109E+00 0.641654E-02 0.176879E+00 0.135116E-01 0.913843E-02 -0.139679E-01 -0.450352E+00 0.187203E+00 0.622368E-02 0.172645E+00 0.130151E-01 0.882896E-02 -0.135508E-01 -0.439467E+00 0.182758E+00 0.604558E-02 0.169320E+00 0.124999E-01 0.842970E-02 -0.132831E-01 -0.429943E+00 0.181435E+00 0.585614E-02 0.168142E+00 0.122149E-01 0.823454E-02 -0.129998E-01 -0.419059E+00 0.179347E+00 0.559404E-02 0.166183E+00 0.118736E-01 0.815041E-02 -0.126189E-01 -0.409535E+00 0.174180E+00 0.528378E-02 0.160798E+00 0.117698E-01 0.828094E-02 -0.119156E-01 -0.398650E+00 0.165493E+00 0.497099E-02 0.152531E+00 0.111444E-01 0.794619E-02 -0.112223E-01 -0.389126E+00 0.156119E+00 0.477485E-02 0.144046E+00 0.104708E-01 0.749470E-02 -0.106826E-01 -0.379602E+00 0.152451E+00 0.472606E-02 0.140719E+00 0.103646E-01 0.729790E-02 -0.105526E-01 -0.368717E+00 0.152073E+00 0.470178E-02 0.140484E+00 0.103123E-01 0.721541E-02 -0.106738E-01 -0.359193E+00 0.155786E+00 0.471242E-02 0.144039E+00 0.105171E-01 0.739574E-02 -0.108863E-01 -0.348308E+00 0.154852E+00 0.458633E-02 0.143568E+00 0.103170E-01 0.720386E-02 -0.108356E-01 -0.338784E+00 0.150756E+00 0.435738E-02 0.140127E+00 0.980510E-02 0.686013E-02 -0.103887E-01 -0.327900E+00 0.143268E+00 0.399929E-02 0.133733E+00 0.891689E-02 0.626256E-02 -0.973765E-02 -0.318376E+00 0.139674E+00 0.370798E-02 0.130360E+00 0.853313E-02 0.614570E-02 -0.915308E-02 -0.308852E+00 0.141438E+00 0.359029E-02 0.131801E+00 0.856161E-02 0.643283E-02 -0.891610E-02 -0.297967E+00 0.141675E+00 0.345189E-02 0.131912E+00 0.851423E-02 0.657167E-02 -0.872910E-02 -0.288443E+00 0.142532E+00 0.347389E-02 0.132419E+00 0.871090E-02 0.670119E-02 -0.877590E-02 -0.277558E+00 0.139872E+00 0.339125E-02 0.130120E+00 0.849375E-02 0.644599E-02 -0.871677E-02 -0.268034E+00 0.140644E+00 0.341481E-02 0.131191E+00 0.864797E-02 0.630007E-02 -0.876244E-02 -0.257150E+00 0.140363E+00 0.335324E-02 0.131366E+00 0.832471E-02 0.601067E-02 -0.872879E-02 -0.247626E+00 0.140313E+00 0.329665E-02 0.131745E+00 0.800551E-02 0.580771E-02 -0.865954E-02 -0.238101E+00 0.142444E+00 0.329409E-02 0.134036E+00 0.811648E-02 0.576418E-02 -0.866850E-02 -0.227217E+00 0.145698E+00 0.324583E-02 0.137309E+00 0.809529E-02 0.578346E-02 -0.875551E-02 -0.217693E+00 0.152579E+00 0.327030E-02 0.143402E+00 0.856712E-02 0.617439E-02 -0.893557E-02 -0.206808E+00 0.159298E+00 0.325297E-02 0.149705E+00 0.901611E-02 0.642037E-02 -0.906698E-02 -0.197284E+00 0.163993E+00 0.327792E-02 0.153644E+00 0.935814E-02 0.681520E-02 -0.907986E-02 -0.186399E+00 0.164145E+00 0.319732E-02 0.153883E+00 0.912794E-02 0.677421E-02 -0.891264E-02 -0.176875E+00 0.158411E+00 0.305043E-02 0.148861E+00 0.860872E-02 0.634320E-02 -0.853465E-02 -0.167351E+00 0.151724E+00 0.288884E-02 0.142841E+00 0.819641E-02 0.606047E-02 -0.820367E-02 -0.156467E+00 0.146367E+00 0.268326E-02 0.138314E+00 0.767477E-02 0.576592E-02 -0.795548E-02 -0.146943E+00 0.146890E+00 0.257611E-02 0.138831E+00 0.780044E-02 0.572917E-02 -0.801097E-02 -0.136058E+00 0.147783E+00 0.235183E-02 0.140055E+00 0.775720E-02 0.574975E-02 -0.806925E-02 -0.126534E+00 0.152830E+00 0.225465E-02 0.144736E+00 0.807882E-02 0.599358E-02 -0.821961E-02 -0.115649E+00 0.157850E+00 0.211601E-02 0.149808E+00 0.812784E-02 0.610496E-02 -0.836020E-02 -0.106125E+00 0.164659E+00 0.208917E-02 0.156335E+00 0.833521E-02 0.630424E-02 -0.850682E-02 -0.966012E-01 0.173087E+00 0.215075E-02 0.164298E+00 0.876051E-02 0.655300E-02 -0.870162E-02 -0.857165E-01 0.184375E+00 0.211698E-02 0.175486E+00 0.899564E-02 0.691764E-02 -0.905118E-02 -0.761925E-01 0.190769E+00 0.209856E-02 0.181870E+00 0.920380E-02 0.703845E-02 -0.937757E-02 -0.653078E-01 0.195208E+00 0.192101E-02 0.187042E+00 0.898829E-02 0.688383E-02 -0.974180E-02 -0.557838E-01 0.190473E+00 0.174374E-02 0.182949E+00 0.881517E-02 0.664836E-02 -0.977658E-02 -0.448991E-01 0.187130E+00 0.145521E-02 0.180817E+00 0.842655E-02 0.633606E-02 -0.990549E-02 -0.353751E-01 0.178800E+00 0.123555E-02 0.173347E+00 0.788529E-02 0.589633E-02 -0.962347E-02 -0.258510E-01 0.167423E+00 0.113473E-02 0.162172E+00 0.749910E-02 0.542811E-02 -0.898569E-02 -0.149664E-01 0.158474E+00 0.935462E-03 0.154057E+00 0.702642E-02 0.500952E-02 -0.850966E-02 -0.544232E-02 0.151497E+00 0.930375E-03 0.146741E+00 0.697083E-02 0.484178E-02 -0.803527E-02 0.544232E-02 0.146660E+00 0.796357E-03 0.142452E+00 0.669410E-02 0.459268E-02 -0.777930E-02 0.149664E-01 0.141740E+00 0.849794E-03 0.136928E+00 0.685324E-02 0.460805E-02 -0.740236E-02 0.258510E-01 0.133723E+00 0.749791E-03 0.129075E+00 0.641166E-02 0.429050E-02 -0.690278E-02 0.353751E-01 0.123023E+00 0.713892E-03 0.118080E+00 0.628513E-02 0.410371E-02 -0.617431E-02 0.448991E-01 0.113962E+00 0.748187E-03 0.108030E+00 0.655695E-02 0.412287E-02 -0.550069E-02 0.557838E-01 0.103316E+00 0.628356E-03 0.971660E-01 0.636441E-02 0.399850E-02 -0.483801E-02 0.653078E-01 0.956711E-01 0.676665E-03 0.880681E-01 0.696119E-02 0.424856E-02 -0.426863E-02 0.761925E-01 0.847228E-01 0.576204E-03 0.760159E-01 0.737028E-02 0.444117E-02 -0.357610E-02 0.857165E-01 0.804450E-01 0.664960E-03 0.698898E-01 0.811648E-02 0.482928E-02 -0.315637E-02 0.966012E-01 0.735154E-01 0.615625E-03 0.619998E-01 0.848640E-02 0.487492E-02 -0.269507E-02 0.106125E+00 0.715309E-01 0.672418E-03 0.597408E-01 0.874365E-02 0.511389E-02 -0.255474E-02 0.115649E+00 0.735757E-01 0.806572E-03 0.613837E-01 0.888821E-02 0.523867E-02 -0.265025E-02 0.126534E+00 0.694536E-01 0.755009E-03 0.577952E-01 0.846225E-02 0.502244E-02 -0.254907E-02 0.136058E+00 0.702077E-01 0.830133E-03 0.583400E-01 0.856850E-02 0.514863E-02 -0.255792E-02 0.146943E+00 0.669305E-01 0.762726E-03 0.545335E-01 0.877934E-02 0.517573E-02 -0.237693E-02 0.156467E+00 0.754421E-01 0.948699E-03 0.604459E-01 0.103118E-01 0.612524E-02 -0.250702E-02 0.167351E+00 0.837558E-01 0.104858E-02 0.660675E-01 0.120574E-01 0.723903E-02 -0.263543E-02 0.176875E+00 0.978112E-01 0.124078E-02 0.769590E-01 0.140266E-01 0.851265E-02 -0.294759E-02 0.186399E+00 0.109873E+00 0.142920E-02 0.868266E-01 0.155003E-01 0.942383E-02 -0.326749E-02 0.197284E+00 0.114311E+00 0.140785E-02 0.899469E-01 0.163780E-01 0.996844E-02 -0.339026E-02 0.206808E+00 0.116754E+00 0.151344E-02 0.926202E-01 0.159831E-01 0.986895E-02 -0.325766E-02 0.217693E+00 0.117254E+00 0.152588E-02 0.939611E-01 0.152330E-01 0.945028E-02 -0.300612E-02 0.227217E+00 0.124460E+00 0.177697E-02 0.101219E+00 0.149964E-01 0.931404E-02 -0.285237E-02 0.238101E+00 0.134419E+00 0.195910E-02 0.110315E+00 0.153385E-01 0.963822E-02 -0.285697E-02 0.247626E+00 0.147518E+00 0.230543E-02 0.121747E+00 0.159811E-01 0.103044E-01 -0.280794E-02 0.257150E+00 0.159826E+00 0.276556E-02 0.132006E+00 0.166735E-01 0.108621E-01 -0.251294E-02 0.268034E+00 0.174030E+00 0.318563E-02 0.143639E+00 0.177487E-01 0.115014E-01 -0.215223E-02 0.277558E+00 0.185024E+00 0.353912E-02 0.152547E+00 0.188183E-01 0.121897E-01 -0.196685E-02 0.288443E+00 0.194716E+00 0.373864E-02 0.160385E+00 0.195620E-01 0.127603E-01 -0.176989E-02 0.297967E+00 0.195066E+00 0.382703E-02 0.160423E+00 0.195817E-01 0.127400E-01 -0.149895E-02 0.308852E+00 0.194998E+00 0.387720E-02 0.160150E+00 0.194707E-01 0.125424E-01 -0.979047E-03 0.318376E+00 0.190045E+00 0.390977E-02 0.156075E+00 0.184968E-01 0.119996E-01 -0.477265E-03 0.327900E+00 0.185783E+00 0.402492E-02 0.152748E+00 0.175973E-01 0.116674E-01 -0.182413E-03 0.338784E+00 0.187870E+00 0.424182E-02 0.154682E+00 0.173067E-01 0.114715E-01 0.155238E-03 0.348308E+00 0.193120E+00 0.455704E-02 0.158827E+00 0.179018E-01 0.117376E-01 -0.177773E-04 0.359193E+00 0.202761E+00 0.492782E-02 0.166410E+00 0.189084E-01 0.125393E-01 -0.114604E-03 0.368717E+00 0.211077E+00 0.522877E-02 0.173084E+00 0.199722E-01 0.133238E-01 -0.375989E-03 0.379602E+00 0.224238E+00 0.557376E-02 0.184014E+00 0.212016E-01 0.141059E-01 -0.493330E-03 0.389126E+00 0.230208E+00 0.571801E-02 0.189253E+00 0.217591E-01 0.143736E-01 -0.954162E-03 0.398650E+00 0.224854E+00 0.563896E-02 0.185040E+00 0.214986E-01 0.140887E-01 -0.155531E-02 0.409535E+00 0.216966E+00 0.551825E-02 0.178746E+00 0.207931E-01 0.136738E-01 -0.185163E-02 0.419059E+00 0.191140E+00 0.491561E-02 0.157320E+00 0.183897E-01 0.120459E-01 -0.141300E-02 0.429943E+00 0.166237E+00 0.429820E-02 0.136804E+00 0.157086E-01 0.101926E-01 -0.632976E-03 0.439467E+00 0.147216E+00 0.385106E-02 0.120747E+00 0.140276E-01 0.876464E-02 -0.166565E-03 0.450352E+00 0.134026E+00 0.347060E-02 0.109738E+00 0.130013E-01 0.775142E-02 0.121114E-03 0.459876E+00 0.128545E+00 0.319895E-02 0.105065E+00 0.129236E-01 0.725006E-02 0.303442E-04 0.469400E+00 0.129322E+00 0.307446E-02 0.105646E+00 0.135365E-01 0.736910E-02 -0.389080E-03 0.480285E+00 0.129131E+00 0.287984E-02 0.105740E+00 0.138948E-01 0.750205E-02 -0.830003E-03 0.489809E+00 0.127977E+00 0.280595E-02 0.104964E+00 0.140515E-01 0.747338E-02 -0.124046E-02 #Vac0 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kk # I1 : 7 # ISPIN : 1 IELAST : 100 # E1,E2 : 0.48884 0.56237 EFERMI : 0.525600 EFCTR 1.000000 # FERMI : 0.52560 # TK = 100.0 Kelvin = 1.990 mRyd # ALAT : 6.57058 # INTERV X,Y,Z : 20 20 20 # NACLS : 70 -0.489809E+00 -0.548632E-01 -0.164942E-01 -0.305510E-01 -0.271266E-01 -0.118836E-01 0.311431E-01 -0.480285E+00 -0.529544E-01 -0.158293E-01 -0.294404E-01 -0.263454E-01 -0.114942E-01 0.301257E-01 -0.469400E+00 -0.520146E-01 -0.152191E-01 -0.288039E-01 -0.268441E-01 -0.112688E-01 0.302154E-01 -0.459876E+00 -0.513767E-01 -0.146790E-01 -0.283014E-01 -0.278342E-01 -0.111145E-01 0.305807E-01 -0.450352E+00 -0.501781E-01 -0.141595E-01 -0.276787E-01 -0.277869E-01 -0.108263E-01 0.302989E-01 -0.439467E+00 -0.490846E-01 -0.135517E-01 -0.274414E-01 -0.275728E-01 -0.107764E-01 0.301951E-01 -0.429943E+00 -0.483438E-01 -0.132414E-01 -0.274483E-01 -0.263775E-01 -0.107151E-01 0.293653E-01 -0.419059E+00 -0.465075E-01 -0.126670E-01 -0.265587E-01 -0.249846E-01 -0.103044E-01 0.279791E-01 -0.409535E+00 -0.437511E-01 -0.120339E-01 -0.246885E-01 -0.228905E-01 -0.971415E-02 0.256125E-01 -0.398650E+00 -0.407515E-01 -0.112468E-01 -0.226261E-01 -0.213507E-01 -0.917203E-02 0.236754E-01 -0.389126E+00 -0.385854E-01 -0.107540E-01 -0.212422E-01 -0.204141E-01 -0.874260E-02 0.225674E-01 -0.379602E+00 -0.380936E-01 -0.106427E-01 -0.210688E-01 -0.199763E-01 -0.871641E-02 0.223746E-01 -0.368717E+00 -0.380158E-01 -0.105471E-01 -0.212450E-01 -0.198455E-01 -0.893107E-02 0.225842E-01 -0.359193E+00 -0.390229E-01 -0.108443E-01 -0.221969E-01 -0.200535E-01 -0.920288E-02 0.231759E-01 -0.348308E+00 -0.388464E-01 -0.107766E-01 -0.223350E-01 -0.198639E-01 -0.926653E-02 0.233748E-01 -0.338784E+00 -0.380591E-01 -0.105038E-01 -0.222582E-01 -0.189552E-01 -0.919874E-02 0.228769E-01 -0.327900E+00 -0.360141E-01 -0.973902E-02 -0.216665E-01 -0.176537E-01 -0.883709E-02 0.218718E-01 -0.318376E+00 -0.346171E-01 -0.906121E-02 -0.213458E-01 -0.162404E-01 -0.860032E-02 0.206965E-01 -0.308852E+00 -0.341123E-01 -0.877080E-02 -0.211909E-01 -0.155145E-01 -0.853496E-02 0.198623E-01 -0.297967E+00 -0.329187E-01 -0.835442E-02 -0.203008E-01 -0.150613E-01 -0.827536E-02 0.189896E-01 -0.288443E+00 -0.330842E-01 -0.848200E-02 -0.200955E-01 -0.152701E-01 -0.819044E-02 0.188990E-01 -0.277558E+00 -0.326499E-01 -0.836067E-02 -0.199495E-01 -0.149941E-01 -0.811944E-02 0.188365E-01 -0.268034E+00 -0.334931E-01 -0.853611E-02 -0.208928E-01 -0.148397E-01 -0.835535E-02 0.192864E-01 -0.257150E+00 -0.333944E-01 -0.839553E-02 -0.215725E-01 -0.145768E-01 -0.860190E-02 0.195851E-01 -0.247626E+00 -0.336017E-01 -0.829378E-02 -0.223362E-01 -0.142298E-01 -0.880927E-02 0.199179E-01 -0.238101E+00 -0.344384E-01 -0.835953E-02 -0.231790E-01 -0.141856E-01 -0.893828E-02 0.203502E-01 -0.227217E+00 -0.349300E-01 -0.831431E-02 -0.238144E-01 -0.142786E-01 -0.923136E-02 0.207087E-01 -0.217693E+00 -0.358491E-01 -0.854415E-02 -0.242374E-01 -0.143307E-01 -0.939627E-02 0.206576E-01 -0.206808E+00 -0.361464E-01 -0.859329E-02 -0.244144E-01 -0.140964E-01 -0.934160E-02 0.204039E-01 -0.197284E+00 -0.367284E-01 -0.880746E-02 -0.246323E-01 -0.140473E-01 -0.944772E-02 0.201424E-01 -0.186399E+00 -0.363479E-01 -0.868695E-02 -0.244070E-01 -0.136334E-01 -0.934160E-02 0.197837E-01 -0.176875E+00 -0.353610E-01 -0.837164E-02 -0.239346E-01 -0.132570E-01 -0.917833E-02 0.194192E-01 -0.167351E+00 -0.345666E-01 -0.809044E-02 -0.237639E-01 -0.129646E-01 -0.904853E-02 0.192460E-01 -0.156467E+00 -0.335870E-01 -0.771278E-02 -0.235205E-01 -0.125262E-01 -0.889589E-02 0.190892E-01 -0.146943E+00 -0.338596E-01 -0.773999E-02 -0.239284E-01 -0.125530E-01 -0.895712E-02 0.192293E-01 -0.136058E+00 -0.337120E-01 -0.757508E-02 -0.240617E-01 -0.122852E-01 -0.897674E-02 0.192150E-01 -0.126534E+00 -0.346043E-01 -0.766254E-02 -0.249223E-01 -0.120941E-01 -0.922493E-02 0.193910E-01 -0.115649E+00 -0.351163E-01 -0.758826E-02 -0.259438E-01 -0.118279E-01 -0.958415E-02 0.197233E-01 -0.106125E+00 -0.364487E-01 -0.764978E-02 -0.273922E-01 -0.117324E-01 -0.998419E-02 0.201949E-01 -0.966012E-01 -0.382530E-01 -0.780485E-02 -0.290644E-01 -0.118915E-01 -0.101492E-01 0.207575E-01 -0.857165E-01 -0.399887E-01 -0.777284E-02 -0.311112E-01 -0.121503E-01 -0.105974E-01 0.217370E-01 -0.761925E-01 -0.416403E-01 -0.780986E-02 -0.331573E-01 -0.126049E-01 -0.111092E-01 0.229056E-01 -0.653078E-01 -0.428788E-01 -0.757555E-02 -0.353436E-01 -0.127257E-01 -0.115549E-01 0.243075E-01 -0.557838E-01 -0.430625E-01 -0.747411E-02 -0.365294E-01 -0.124864E-01 -0.114832E-01 0.250385E-01 -0.448991E-01 -0.432200E-01 -0.720649E-02 -0.383958E-01 -0.120920E-01 -0.116815E-01 0.261317E-01 -0.353751E-01 -0.426142E-01 -0.698946E-02 -0.389602E-01 -0.112184E-01 -0.115051E-01 0.260694E-01 -0.258510E-01 -0.412614E-01 -0.685388E-02 -0.379556E-01 -0.103701E-01 -0.108626E-01 0.248265E-01 -0.149664E-01 -0.399509E-01 -0.655230E-02 -0.376301E-01 -0.960672E-02 -0.104110E-01 0.241239E-01 -0.544232E-02 -0.389204E-01 -0.653549E-02 -0.363338E-01 -0.927270E-02 -0.977662E-02 0.229916E-01 0.544232E-02 -0.383266E-01 -0.630477E-02 -0.360193E-01 -0.896729E-02 -0.946708E-02 0.225057E-01 0.149664E-01 -0.372952E-01 -0.624894E-02 -0.342804E-01 -0.900305E-02 -0.888408E-02 0.211622E-01 0.258510E-01 -0.352434E-01 -0.584997E-02 -0.323611E-01 -0.845438E-02 -0.810841E-02 0.195864E-01 0.353751E-01 -0.324478E-01 -0.554160E-02 -0.292615E-01 -0.772937E-02 -0.734088E-02 0.173585E-01 0.448991E-01 -0.301379E-01 -0.543532E-02 -0.261106E-01 -0.738472E-02 -0.653655E-02 0.153615E-01 0.557838E-01 -0.272305E-01 -0.501131E-02 -0.231629E-01 -0.674135E-02 -0.576603E-02 0.135130E-01 0.653078E-01 -0.250610E-01 -0.494651E-02 -0.204000E-01 -0.635345E-02 -0.516397E-02 0.117338E-01 0.761925E-01 -0.221203E-01 -0.457657E-02 -0.173107E-01 -0.559583E-02 -0.437429E-02 0.962000E-02 0.857165E-01 -0.212602E-01 -0.478477E-02 -0.154601E-01 -0.535645E-02 -0.391340E-02 0.826288E-02 0.966012E-01 -0.195736E-01 -0.468734E-02 -0.135450E-01 -0.481055E-02 -0.325008E-02 0.685742E-02 0.106125E+00 -0.191620E-01 -0.474703E-02 -0.128654E-01 -0.479890E-02 -0.316861E-02 0.632167E-02 0.115649E+00 -0.198238E-01 -0.493062E-02 -0.130424E-01 -0.499043E-02 -0.332028E-02 0.644927E-02 0.126534E+00 -0.187488E-01 -0.461568E-02 -0.122929E-01 -0.461505E-02 -0.308933E-02 0.603204E-02 0.136058E+00 -0.190484E-01 -0.476828E-02 -0.124015E-01 -0.478996E-02 -0.318724E-02 0.609933E-02 0.146943E+00 -0.183010E-01 -0.472939E-02 -0.118217E-01 -0.449724E-02 -0.301069E-02 0.562895E-02 0.156467E+00 -0.209208E-01 -0.561681E-02 -0.130285E-01 -0.511776E-02 -0.323428E-02 0.604375E-02 0.167351E+00 -0.232821E-01 -0.641722E-02 -0.141055E-01 -0.555750E-02 -0.344601E-02 0.628902E-02 0.176875E+00 -0.267984E-01 -0.740609E-02 -0.161753E-01 -0.646048E-02 -0.398066E-02 0.708758E-02 0.186399E+00 -0.299523E-01 -0.811837E-02 -0.180245E-01 -0.727447E-02 -0.447759E-02 0.797445E-02 0.197284E+00 -0.309936E-01 -0.824438E-02 -0.188475E-01 -0.748525E-02 -0.458061E-02 0.832912E-02 0.206808E+00 -0.315059E-01 -0.828172E-02 -0.192174E-01 -0.778253E-02 -0.466768E-02 0.843657E-02 0.217693E+00 -0.314509E-01 -0.810227E-02 -0.190853E-01 -0.789212E-02 -0.469296E-02 0.819792E-02 0.227217E+00 -0.330962E-01 -0.845797E-02 -0.192528E-01 -0.881472E-02 -0.492786E-02 0.831075E-02 0.238101E+00 -0.351678E-01 -0.886975E-02 -0.199852E-01 -0.964190E-02 -0.519432E-02 0.856352E-02 0.247626E+00 -0.381087E-01 -0.974290E-02 -0.208367E-01 -0.108168E-01 -0.557514E-02 0.887032E-02 0.257150E+00 -0.411387E-01 -0.108559E-01 -0.211454E-01 -0.119338E-01 -0.608215E-02 0.893778E-02 0.268034E+00 -0.444144E-01 -0.119477E-01 -0.215218E-01 -0.132108E-01 -0.655823E-02 0.892330E-02 0.277558E+00 -0.471031E-01 -0.128754E-01 -0.220623E-01 -0.144061E-01 -0.702623E-02 0.929181E-02 0.288443E+00 -0.493949E-01 -0.136093E-01 -0.226631E-01 -0.154283E-01 -0.748105E-02 0.967193E-02 0.297967E+00 -0.502231E-01 -0.140886E-01 -0.227807E-01 -0.158228E-01 -0.756479E-02 0.999914E-02 0.308852E+00 -0.507000E-01 -0.145524E-01 -0.224836E-01 -0.161265E-01 -0.757356E-02 0.100793E-01 0.318376E+00 -0.496831E-01 -0.146696E-01 -0.216893E-01 -0.159234E-01 -0.736902E-02 0.981892E-02 0.327900E+00 -0.488009E-01 -0.147234E-01 -0.209823E-01 -0.154410E-01 -0.717828E-02 0.950514E-02 0.338784E+00 -0.491896E-01 -0.151160E-01 -0.207538E-01 -0.154346E-01 -0.723578E-02 0.934533E-02 0.348308E+00 -0.504927E-01 -0.155819E-01 -0.212386E-01 -0.158714E-01 -0.748945E-02 0.966128E-02 0.359193E+00 -0.527223E-01 -0.162639E-01 -0.216363E-01 -0.169067E-01 -0.790419E-02 0.101454E-01 0.368717E+00 -0.547404E-01 -0.165129E-01 -0.225212E-01 -0.181329E-01 -0.848627E-02 0.108945E-01 0.379602E+00 -0.574408E-01 -0.168469E-01 -0.238648E-01 -0.194570E-01 -0.911324E-02 0.118516E-01 0.389126E+00 -0.586163E-01 -0.167754E-01 -0.245415E-01 -0.201542E-01 -0.954425E-02 0.124753E-01 0.398650E+00 -0.575403E-01 -0.162974E-01 -0.242194E-01 -0.201003E-01 -0.941281E-02 0.124348E-01 0.409535E+00 -0.556916E-01 -0.155826E-01 -0.234730E-01 -0.198014E-01 -0.901191E-02 0.122475E-01 0.419059E+00 -0.500062E-01 -0.138411E-01 -0.212550E-01 -0.180585E-01 -0.805263E-02 0.112284E-01 0.429943E+00 -0.444065E-01 -0.120906E-01 -0.189828E-01 -0.165791E-01 -0.706621E-02 0.102167E-01 0.439467E+00 -0.408989E-01 -0.112400E-01 -0.175961E-01 -0.152164E-01 -0.611100E-02 0.926310E-02 0.450352E+00 -0.384936E-01 -0.106642E-01 -0.167463E-01 -0.141174E-01 -0.537418E-02 0.854966E-02 0.459876E+00 -0.375911E-01 -0.106310E-01 -0.167093E-01 -0.131719E-01 -0.513384E-02 0.817713E-02 0.469400E+00 -0.380054E-01 -0.109977E-01 -0.171834E-01 -0.126729E-01 -0.528313E-02 0.809522E-02 0.480285E+00 -0.380704E-01 -0.112118E-01 -0.174820E-01 -0.121135E-01 -0.546070E-02 0.801397E-02 0.489809E+00 -0.377877E-01 -0.113835E-01 -0.173056E-01 -0.115819E-01 -0.548195E-02 0.783329E-02 #Vac0 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kk # I1 : 7 # ISPIN : 2 IELAST : 100 # E1,E2 : 0.48884 0.56237 EFERMI : 0.525600 EFCTR 1.000000 # FERMI : 0.52560 # TK = 100.0 Kelvin = 1.990 mRyd # ALAT : 6.57058 # INTERV X,Y,Z : 20 20 20 # NACLS : 70 -0.489809E+00 0.548632E-01 0.164942E-01 0.305510E-01 0.271266E-01 0.118836E-01 -0.311431E-01 -0.480285E+00 0.529544E-01 0.158293E-01 0.294404E-01 0.263454E-01 0.114942E-01 -0.301257E-01 -0.469400E+00 0.520146E-01 0.152191E-01 0.288039E-01 0.268441E-01 0.112688E-01 -0.302154E-01 -0.459876E+00 0.513767E-01 0.146790E-01 0.283014E-01 0.278342E-01 0.111145E-01 -0.305807E-01 -0.450352E+00 0.501781E-01 0.141595E-01 0.276787E-01 0.277869E-01 0.108263E-01 -0.302989E-01 -0.439467E+00 0.490846E-01 0.135517E-01 0.274414E-01 0.275728E-01 0.107764E-01 -0.301951E-01 -0.429943E+00 0.483438E-01 0.132414E-01 0.274483E-01 0.263775E-01 0.107151E-01 -0.293653E-01 -0.419059E+00 0.465075E-01 0.126670E-01 0.265587E-01 0.249846E-01 0.103044E-01 -0.279791E-01 -0.409535E+00 0.437511E-01 0.120339E-01 0.246885E-01 0.228905E-01 0.971415E-02 -0.256125E-01 -0.398650E+00 0.407515E-01 0.112468E-01 0.226261E-01 0.213507E-01 0.917203E-02 -0.236754E-01 -0.389126E+00 0.385854E-01 0.107540E-01 0.212422E-01 0.204141E-01 0.874260E-02 -0.225674E-01 -0.379602E+00 0.380936E-01 0.106427E-01 0.210688E-01 0.199763E-01 0.871641E-02 -0.223746E-01 -0.368717E+00 0.380158E-01 0.105471E-01 0.212450E-01 0.198455E-01 0.893107E-02 -0.225842E-01 -0.359193E+00 0.390229E-01 0.108443E-01 0.221969E-01 0.200535E-01 0.920288E-02 -0.231759E-01 -0.348308E+00 0.388464E-01 0.107766E-01 0.223350E-01 0.198639E-01 0.926653E-02 -0.233748E-01 -0.338784E+00 0.380591E-01 0.105038E-01 0.222582E-01 0.189552E-01 0.919874E-02 -0.228769E-01 -0.327900E+00 0.360141E-01 0.973902E-02 0.216665E-01 0.176537E-01 0.883709E-02 -0.218718E-01 -0.318376E+00 0.346171E-01 0.906121E-02 0.213458E-01 0.162404E-01 0.860032E-02 -0.206965E-01 -0.308852E+00 0.341123E-01 0.877080E-02 0.211909E-01 0.155145E-01 0.853496E-02 -0.198623E-01 -0.297967E+00 0.329187E-01 0.835442E-02 0.203008E-01 0.150613E-01 0.827536E-02 -0.189896E-01 -0.288443E+00 0.330842E-01 0.848200E-02 0.200955E-01 0.152701E-01 0.819044E-02 -0.188990E-01 -0.277558E+00 0.326499E-01 0.836067E-02 0.199495E-01 0.149941E-01 0.811944E-02 -0.188365E-01 -0.268034E+00 0.334931E-01 0.853611E-02 0.208928E-01 0.148397E-01 0.835535E-02 -0.192864E-01 -0.257150E+00 0.333944E-01 0.839553E-02 0.215725E-01 0.145768E-01 0.860190E-02 -0.195851E-01 -0.247626E+00 0.336017E-01 0.829378E-02 0.223362E-01 0.142298E-01 0.880927E-02 -0.199179E-01 -0.238101E+00 0.344384E-01 0.835953E-02 0.231790E-01 0.141856E-01 0.893828E-02 -0.203502E-01 -0.227217E+00 0.349300E-01 0.831431E-02 0.238144E-01 0.142786E-01 0.923136E-02 -0.207087E-01 -0.217693E+00 0.358491E-01 0.854415E-02 0.242374E-01 0.143307E-01 0.939627E-02 -0.206576E-01 -0.206808E+00 0.361464E-01 0.859329E-02 0.244144E-01 0.140964E-01 0.934160E-02 -0.204039E-01 -0.197284E+00 0.367284E-01 0.880746E-02 0.246323E-01 0.140473E-01 0.944772E-02 -0.201424E-01 -0.186399E+00 0.363479E-01 0.868695E-02 0.244070E-01 0.136334E-01 0.934160E-02 -0.197837E-01 -0.176875E+00 0.353610E-01 0.837164E-02 0.239346E-01 0.132570E-01 0.917833E-02 -0.194192E-01 -0.167351E+00 0.345666E-01 0.809044E-02 0.237639E-01 0.129646E-01 0.904853E-02 -0.192460E-01 -0.156467E+00 0.335870E-01 0.771278E-02 0.235205E-01 0.125262E-01 0.889589E-02 -0.190892E-01 -0.146943E+00 0.338596E-01 0.773999E-02 0.239284E-01 0.125530E-01 0.895712E-02 -0.192293E-01 -0.136058E+00 0.337120E-01 0.757508E-02 0.240617E-01 0.122852E-01 0.897674E-02 -0.192150E-01 -0.126534E+00 0.346043E-01 0.766254E-02 0.249223E-01 0.120941E-01 0.922493E-02 -0.193910E-01 -0.115649E+00 0.351163E-01 0.758826E-02 0.259438E-01 0.118279E-01 0.958415E-02 -0.197233E-01 -0.106125E+00 0.364487E-01 0.764978E-02 0.273922E-01 0.117324E-01 0.998419E-02 -0.201949E-01 -0.966012E-01 0.382530E-01 0.780485E-02 0.290644E-01 0.118915E-01 0.101492E-01 -0.207575E-01 -0.857165E-01 0.399887E-01 0.777284E-02 0.311112E-01 0.121503E-01 0.105974E-01 -0.217370E-01 -0.761925E-01 0.416403E-01 0.780986E-02 0.331573E-01 0.126049E-01 0.111092E-01 -0.229056E-01 -0.653078E-01 0.428788E-01 0.757555E-02 0.353436E-01 0.127257E-01 0.115549E-01 -0.243075E-01 -0.557838E-01 0.430625E-01 0.747411E-02 0.365294E-01 0.124864E-01 0.114832E-01 -0.250385E-01 -0.448991E-01 0.432200E-01 0.720649E-02 0.383958E-01 0.120920E-01 0.116815E-01 -0.261317E-01 -0.353751E-01 0.426142E-01 0.698946E-02 0.389602E-01 0.112184E-01 0.115051E-01 -0.260694E-01 -0.258510E-01 0.412614E-01 0.685388E-02 0.379556E-01 0.103701E-01 0.108626E-01 -0.248265E-01 -0.149664E-01 0.399509E-01 0.655230E-02 0.376301E-01 0.960672E-02 0.104110E-01 -0.241239E-01 -0.544232E-02 0.389204E-01 0.653549E-02 0.363338E-01 0.927270E-02 0.977662E-02 -0.229916E-01 0.544232E-02 0.383266E-01 0.630477E-02 0.360193E-01 0.896729E-02 0.946708E-02 -0.225057E-01 0.149664E-01 0.372952E-01 0.624894E-02 0.342804E-01 0.900305E-02 0.888408E-02 -0.211622E-01 0.258510E-01 0.352434E-01 0.584997E-02 0.323611E-01 0.845438E-02 0.810841E-02 -0.195864E-01 0.353751E-01 0.324478E-01 0.554160E-02 0.292615E-01 0.772937E-02 0.734088E-02 -0.173585E-01 0.448991E-01 0.301379E-01 0.543532E-02 0.261106E-01 0.738472E-02 0.653655E-02 -0.153615E-01 0.557838E-01 0.272305E-01 0.501131E-02 0.231629E-01 0.674135E-02 0.576603E-02 -0.135130E-01 0.653078E-01 0.250610E-01 0.494651E-02 0.204000E-01 0.635345E-02 0.516397E-02 -0.117338E-01 0.761925E-01 0.221203E-01 0.457657E-02 0.173107E-01 0.559583E-02 0.437429E-02 -0.962000E-02 0.857165E-01 0.212602E-01 0.478477E-02 0.154601E-01 0.535645E-02 0.391340E-02 -0.826288E-02 0.966012E-01 0.195736E-01 0.468734E-02 0.135450E-01 0.481055E-02 0.325008E-02 -0.685742E-02 0.106125E+00 0.191620E-01 0.474703E-02 0.128654E-01 0.479890E-02 0.316861E-02 -0.632167E-02 0.115649E+00 0.198238E-01 0.493062E-02 0.130424E-01 0.499043E-02 0.332028E-02 -0.644927E-02 0.126534E+00 0.187488E-01 0.461568E-02 0.122929E-01 0.461505E-02 0.308933E-02 -0.603204E-02 0.136058E+00 0.190484E-01 0.476828E-02 0.124015E-01 0.478996E-02 0.318724E-02 -0.609933E-02 0.146943E+00 0.183010E-01 0.472939E-02 0.118217E-01 0.449724E-02 0.301069E-02 -0.562895E-02 0.156467E+00 0.209208E-01 0.561681E-02 0.130285E-01 0.511776E-02 0.323428E-02 -0.604375E-02 0.167351E+00 0.232821E-01 0.641722E-02 0.141055E-01 0.555750E-02 0.344601E-02 -0.628902E-02 0.176875E+00 0.267984E-01 0.740609E-02 0.161753E-01 0.646048E-02 0.398066E-02 -0.708758E-02 0.186399E+00 0.299523E-01 0.811837E-02 0.180245E-01 0.727447E-02 0.447759E-02 -0.797445E-02 0.197284E+00 0.309936E-01 0.824438E-02 0.188475E-01 0.748525E-02 0.458061E-02 -0.832912E-02 0.206808E+00 0.315059E-01 0.828172E-02 0.192174E-01 0.778253E-02 0.466768E-02 -0.843657E-02 0.217693E+00 0.314509E-01 0.810227E-02 0.190853E-01 0.789212E-02 0.469296E-02 -0.819792E-02 0.227217E+00 0.330962E-01 0.845797E-02 0.192528E-01 0.881472E-02 0.492786E-02 -0.831075E-02 0.238101E+00 0.351678E-01 0.886975E-02 0.199852E-01 0.964190E-02 0.519432E-02 -0.856352E-02 0.247626E+00 0.381087E-01 0.974290E-02 0.208367E-01 0.108168E-01 0.557514E-02 -0.887032E-02 0.257150E+00 0.411387E-01 0.108559E-01 0.211454E-01 0.119338E-01 0.608215E-02 -0.893778E-02 0.268034E+00 0.444144E-01 0.119477E-01 0.215218E-01 0.132108E-01 0.655823E-02 -0.892330E-02 0.277558E+00 0.471031E-01 0.128754E-01 0.220623E-01 0.144061E-01 0.702623E-02 -0.929181E-02 0.288443E+00 0.493949E-01 0.136093E-01 0.226631E-01 0.154283E-01 0.748105E-02 -0.967193E-02 0.297967E+00 0.502231E-01 0.140886E-01 0.227807E-01 0.158228E-01 0.756479E-02 -0.999914E-02 0.308852E+00 0.507000E-01 0.145524E-01 0.224836E-01 0.161265E-01 0.757356E-02 -0.100793E-01 0.318376E+00 0.496831E-01 0.146696E-01 0.216893E-01 0.159234E-01 0.736902E-02 -0.981892E-02 0.327900E+00 0.488009E-01 0.147234E-01 0.209823E-01 0.154410E-01 0.717828E-02 -0.950514E-02 0.338784E+00 0.491896E-01 0.151160E-01 0.207538E-01 0.154346E-01 0.723578E-02 -0.934533E-02 0.348308E+00 0.504927E-01 0.155819E-01 0.212386E-01 0.158714E-01 0.748945E-02 -0.966128E-02 0.359193E+00 0.527223E-01 0.162639E-01 0.216363E-01 0.169067E-01 0.790419E-02 -0.101454E-01 0.368717E+00 0.547404E-01 0.165129E-01 0.225212E-01 0.181329E-01 0.848627E-02 -0.108945E-01 0.379602E+00 0.574408E-01 0.168469E-01 0.238648E-01 0.194570E-01 0.911324E-02 -0.118516E-01 0.389126E+00 0.586163E-01 0.167754E-01 0.245415E-01 0.201542E-01 0.954425E-02 -0.124753E-01 0.398650E+00 0.575403E-01 0.162974E-01 0.242194E-01 0.201003E-01 0.941281E-02 -0.124348E-01 0.409535E+00 0.556916E-01 0.155826E-01 0.234730E-01 0.198014E-01 0.901191E-02 -0.122475E-01 0.419059E+00 0.500062E-01 0.138411E-01 0.212550E-01 0.180585E-01 0.805263E-02 -0.112284E-01 0.429943E+00 0.444065E-01 0.120906E-01 0.189828E-01 0.165791E-01 0.706621E-02 -0.102167E-01 0.439467E+00 0.408989E-01 0.112400E-01 0.175961E-01 0.152164E-01 0.611100E-02 -0.926310E-02 0.450352E+00 0.384936E-01 0.106642E-01 0.167463E-01 0.141174E-01 0.537418E-02 -0.854966E-02 0.459876E+00 0.375911E-01 0.106310E-01 0.167093E-01 0.131719E-01 0.513384E-02 -0.817713E-02 0.469400E+00 0.380054E-01 0.109977E-01 0.171834E-01 0.126729E-01 0.528313E-02 -0.809522E-02 0.480285E+00 0.380704E-01 0.112118E-01 0.174820E-01 0.121135E-01 0.546070E-02 -0.801397E-02 0.489809E+00 0.377877E-01 0.113835E-01 0.173056E-01 0.115819E-01 0.548195E-02 -0.783329E-02 #Vac0 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kk # I1 : 8 # ISPIN : 1 IELAST : 100 # E1,E2 : 0.48884 0.56237 EFERMI : 0.525600 EFCTR 1.000000 # FERMI : 0.52560 # TK = 100.0 Kelvin = 1.990 mRyd # ALAT : 6.57058 # INTERV X,Y,Z : 20 20 20 # NACLS : 70 -0.489809E+00 -0.410219E-01 -0.636341E-02 -0.144725E-01 -0.203957E-01 -0.119497E-01 0.120491E-01 -0.480285E+00 -0.398029E-01 -0.614876E-02 -0.138520E-01 -0.197792E-01 -0.116885E-01 0.116737E-01 -0.469400E+00 -0.386206E-01 -0.580708E-02 -0.133316E-01 -0.193562E-01 -0.115423E-01 0.114734E-01 -0.459876E+00 -0.376399E-01 -0.545429E-02 -0.130995E-01 -0.189079E-01 -0.115733E-01 0.113315E-01 -0.450352E+00 -0.367596E-01 -0.516508E-02 -0.129926E-01 -0.182147E-01 -0.115153E-01 0.110710E-01 -0.439467E+00 -0.356361E-01 -0.476357E-02 -0.128341E-01 -0.175508E-01 -0.113087E-01 0.108413E-01 -0.429943E+00 -0.352708E-01 -0.470962E-02 -0.129377E-01 -0.172592E-01 -0.109870E-01 0.106665E-01 -0.419059E+00 -0.340207E-01 -0.450779E-02 -0.125224E-01 -0.164174E-01 -0.106441E-01 0.102255E-01 -0.409535E+00 -0.321811E-01 -0.454806E-02 -0.117343E-01 -0.153478E-01 -0.101469E-01 0.961378E-02 -0.398650E+00 -0.297441E-01 -0.435245E-02 -0.106213E-01 -0.141542E-01 -0.963822E-02 0.898089E-02 -0.389126E+00 -0.282149E-01 -0.422924E-02 -0.985021E-02 -0.135572E-01 -0.930591E-02 0.863387E-02 -0.379602E+00 -0.279656E-01 -0.429743E-02 -0.973367E-02 -0.134648E-01 -0.919645E-02 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0.131713E-01 0.993648E-02 -0.892634E-02 0.429943E+00 0.463458E-01 0.181370E-01 0.158929E-01 0.111801E-01 0.884654E-02 -0.784965E-02 0.439467E+00 0.418112E-01 0.160150E-01 0.150299E-01 0.989008E-02 0.780641E-02 -0.689288E-02 0.450352E+00 0.384752E-01 0.144059E-01 0.143694E-01 0.887279E-02 0.700384E-02 -0.614323E-02 0.459876E+00 0.371963E-01 0.135993E-01 0.142901E-01 0.849795E-02 0.656863E-02 -0.580315E-02 0.469400E+00 0.375208E-01 0.135975E-01 0.147162E-01 0.862270E-02 0.653995E-02 -0.591310E-02 0.480285E+00 0.377434E-01 0.135925E-01 0.150671E-01 0.855570E-02 0.666533E-02 -0.614024E-02 0.489809E+00 0.380940E-01 0.139527E-01 0.151029E-01 0.873846E-02 0.663219E-02 -0.636884E-02 #Mo42 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kk # I1 : 9 # ISPIN : 1 IELAST : 100 # E1,E2 : 0.48884 0.56237 EFERMI : 0.525600 EFCTR 1.000000 # FERMI : 0.52560 # TK = 100.0 Kelvin = 1.990 mRyd # ALAT : 6.57058 # INTERV X,Y,Z : 20 20 20 # NACLS : 70 -0.489809E+00 -0.344459E+00 -0.451822E-02 -0.333506E-01 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-0.203672E-01 -0.379862E+00 -0.205191E-01 0.223303E-02 0.459876E+00 -0.422971E+00 -0.375859E-02 -0.192173E-01 -0.381960E+00 -0.201033E-01 0.205690E-02 0.469400E+00 -0.436245E+00 -0.400169E-02 -0.196439E-01 -0.394175E+00 -0.206116E-01 0.216966E-02 0.480285E+00 -0.445472E+00 -0.415059E-02 -0.201242E-01 -0.402441E+00 -0.211853E-01 0.237876E-02 0.489809E+00 -0.440472E+00 -0.413785E-02 -0.200997E-01 -0.397696E+00 -0.210953E-01 0.247032E-02 #Mo42 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kk # I1 : 9 # ISPIN : 2 IELAST : 100 # E1,E2 : 0.48884 0.56237 EFERMI : 0.525600 EFCTR 1.000000 # FERMI : 0.52560 # TK = 100.0 Kelvin = 1.990 mRyd # ALAT : 6.57058 # INTERV X,Y,Z : 20 20 20 # NACLS : 70 -0.489809E+00 0.344459E+00 0.451822E-02 0.333506E-01 0.298026E+00 0.140423E-01 -0.546978E-02 -0.480285E+00 0.333995E+00 0.441380E-02 0.325816E-01 0.288577E+00 0.136284E-01 -0.529659E-02 -0.469400E+00 0.323871E+00 0.420184E-02 0.317091E-01 0.279786E+00 0.132895E-01 -0.501834E-02 -0.459876E+00 0.311267E+00 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0.547933E+00 0.324126E-01 -0.423359E-02 0.419059E+00 0.556001E+00 0.348633E-02 0.334411E-01 0.494140E+00 0.287667E-01 -0.375249E-02 0.429943E+00 0.489547E+00 0.319197E-02 0.279773E-01 0.436566E+00 0.251810E-01 -0.322499E-02 0.439467E+00 0.444340E+00 0.329138E-02 0.234356E-01 0.397894E+00 0.223145E-01 -0.266876E-02 0.450352E+00 0.422103E+00 0.346160E-02 0.203672E-01 0.379862E+00 0.205191E-01 -0.223303E-02 0.459876E+00 0.422971E+00 0.375859E-02 0.192173E-01 0.381960E+00 0.201033E-01 -0.205690E-02 0.469400E+00 0.436245E+00 0.400169E-02 0.196439E-01 0.394175E+00 0.206116E-01 -0.216966E-02 0.480285E+00 0.445472E+00 0.415059E-02 0.201242E-01 0.402441E+00 0.211853E-01 -0.237876E-02 0.489809E+00 0.440472E+00 0.413785E-02 0.200997E-01 0.397696E+00 0.210953E-01 -0.247032E-02 #Mo42 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kk # I1 : 10 # ISPIN : 1 IELAST : 100 # E1,E2 : 0.48884 0.56237 EFERMI : 0.525600 EFCTR 1.000000 # FERMI : 0.52560 # TK = 100.0 Kelvin = 1.990 mRyd # ALAT : 6.57058 # INTERV 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-0.236120E-01 -0.400045E+00 -0.215910E-01 0.259467E-02 0.450352E+00 -0.426379E+00 -0.443661E-02 -0.205323E-01 -0.383499E+00 -0.200576E-01 0.220384E-02 0.459876E+00 -0.424972E+00 -0.461815E-02 -0.191985E-01 -0.383574E+00 -0.195815E-01 0.208388E-02 0.469400E+00 -0.433951E+00 -0.489479E-02 -0.193780E-01 -0.391790E+00 -0.200278E-01 0.226245E-02 0.480285E+00 -0.438296E+00 -0.513641E-02 -0.196084E-01 -0.395621E+00 -0.206251E-01 0.253794E-02 0.489809E+00 -0.428388E+00 -0.521280E-02 -0.195317E-01 -0.385851E+00 -0.205923E-01 0.274396E-02 #Mo42 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kk # I1 : 10 # ISPIN : 2 IELAST : 100 # E1,E2 : 0.48884 0.56237 EFERMI : 0.525600 EFCTR 1.000000 # FERMI : 0.52560 # TK = 100.0 Kelvin = 1.990 mRyd # ALAT : 6.57058 # INTERV X,Y,Z : 20 20 20 # NACLS : 70 -0.489809E+00 0.353623E+00 0.507598E-02 0.320428E-01 0.307109E+00 0.159375E-01 -0.651413E-02 -0.480285E+00 0.343903E+00 0.500147E-02 0.313022E-01 0.298460E+00 0.155228E-01 -0.630659E-02 -0.469400E+00 0.334616E+00 0.484525E-02 0.310709E-01 0.289778E+00 0.150860E-01 -0.616003E-02 -0.459876E+00 0.321866E+00 0.456635E-02 0.312699E-01 0.277333E+00 0.148141E-01 -0.604007E-02 -0.450352E+00 0.305342E+00 0.426931E-02 0.311257E-01 0.261671E+00 0.142205E-01 -0.585146E-02 -0.439467E+00 0.285665E+00 0.393549E-02 0.305991E-01 0.243249E+00 0.133992E-01 -0.559641E-02 -0.429943E+00 0.281223E+00 0.386520E-02 0.303027E-01 0.239267E+00 0.133036E-01 -0.554869E-02 -0.419059E+00 0.278806E+00 0.379685E-02 0.296626E-01 0.237661E+00 0.132774E-01 -0.552254E-02 -0.409535E+00 0.281647E+00 0.394876E-02 0.285376E-01 0.241170E+00 0.134341E-01 -0.552283E-02 -0.398650E+00 0.272832E+00 0.396884E-02 0.267962E-01 0.234370E+00 0.130512E-01 -0.533333E-02 -0.389126E+00 0.259338E+00 0.396250E-02 0.251581E-01 0.222950E+00 0.123319E-01 -0.507551E-02 -0.379602E+00 0.254408E+00 0.402601E-02 0.246395E-01 0.218598E+00 0.121580E-01 -0.500430E-02 -0.368717E+00 0.253169E+00 0.408012E-02 0.246197E-01 0.217423E+00 0.121645E-01 -0.505367E-02 -0.359193E+00 0.256531E+00 0.414807E-02 0.256060E-01 0.219580E+00 0.124428E-01 -0.523577E-02 -0.348308E+00 0.246601E+00 0.399576E-02 0.257016E-01 0.209874E+00 0.122338E-01 -0.522409E-02 -0.338784E+00 0.232231E+00 0.374739E-02 0.253003E-01 0.196418E+00 0.118157E-01 -0.507141E-02 -0.327900E+00 0.212343E+00 0.336938E-02 0.240438E-01 0.178589E+00 0.111512E-01 -0.478504E-02 -0.318376E+00 0.204722E+00 0.317106E-02 0.233180E-01 0.171973E+00 0.109659E-01 -0.466723E-02 -0.308852E+00 0.211515E+00 0.326754E-02 0.236740E-01 0.177910E+00 0.114271E-01 -0.481440E-02 -0.297967E+00 0.214774E+00 0.334158E-02 0.237688E-01 0.180730E+00 0.118426E-01 -0.491865E-02 -0.288443E+00 0.220434E+00 0.355852E-02 0.239900E-01 0.185804E+00 0.121047E-01 -0.497995E-02 -0.277558E+00 0.215178E+00 0.359213E-02 0.234818E-01 0.180998E+00 0.118043E-01 -0.490495E-02 -0.268034E+00 0.212856E+00 0.367912E-02 0.236402E-01 0.178592E+00 0.119145E-01 -0.496250E-02 -0.257150E+00 0.204376E+00 0.359696E-02 0.235510E-01 0.170575E+00 0.116998E-01 -0.496537E-02 -0.247626E+00 0.196398E+00 0.347601E-02 0.235965E-01 0.162773E+00 0.113938E-01 -0.492621E-02 -0.238101E+00 0.195080E+00 0.348165E-02 0.241240E-01 0.160894E+00 0.115603E-01 -0.498207E-02 -0.227217E+00 0.195319E+00 0.352784E-02 0.248451E-01 0.160298E+00 0.118804E-01 -0.516660E-02 -0.217693E+00 0.210409E+00 0.389262E-02 0.262269E-01 0.172836E+00 0.129573E-01 -0.561773E-02 -0.206808E+00 0.221470E+00 0.427427E-02 0.273504E-01 0.181874E+00 0.139925E-01 -0.608144E-02 -0.197284E+00 0.231270E+00 0.460753E-02 0.280209E-01 0.190188E+00 0.148448E-01 -0.635258E-02 -0.186399E+00 0.229107E+00 0.464982E-02 0.279203E-01 0.187919E+00 0.149999E-01 -0.637365E-02 -0.176875E+00 0.217930E+00 0.436966E-02 0.269410E-01 0.178478E+00 0.142408E-01 -0.606427E-02 -0.167351E+00 0.207602E+00 0.406815E-02 0.258437E-01 0.169934E+00 0.135126E-01 -0.572591E-02 -0.156467E+00 0.197037E+00 0.383946E-02 0.249656E-01 0.160777E+00 0.130065E-01 -0.552805E-02 -0.146943E+00 0.199081E+00 0.389668E-02 0.253193E-01 0.162354E+00 0.131617E-01 -0.565917E-02 -0.136058E+00 0.197904E+00 0.392747E-02 0.256664E-01 0.160763E+00 0.134711E-01 -0.586908E-02 -0.126534E+00 0.206007E+00 0.409279E-02 0.266156E-01 0.167264E+00 0.142582E-01 -0.619786E-02 -0.115649E+00 0.210637E+00 0.419485E-02 0.275301E-01 0.170573E+00 0.148387E-01 -0.654453E-02 -0.106125E+00 0.219903E+00 0.437046E-02 0.287798E-01 0.177974E+00 0.157711E-01 -0.693218E-02 -0.966012E-01 0.231991E+00 0.458835E-02 0.303453E-01 0.187455E+00 0.169059E-01 -0.736694E-02 -0.857165E-01 0.240532E+00 0.476141E-02 0.324452E-01 0.193117E+00 0.182391E-01 -0.802657E-02 -0.761925E-01 0.243088E+00 0.480925E-02 0.335688E-01 0.194247E+00 0.187861E-01 -0.837184E-02 -0.653078E-01 0.237050E+00 0.475422E-02 0.341970E-01 0.187825E+00 0.189200E-01 -0.868007E-02 -0.557838E-01 0.225859E+00 0.459583E-02 0.329927E-01 0.178483E+00 0.181306E-01 -0.838636E-02 -0.448991E-01 0.210576E+00 0.438274E-02 0.319940E-01 0.164817E+00 0.174889E-01 -0.822212E-02 -0.353751E-01 0.196017E+00 0.413789E-02 0.301094E-01 0.152804E+00 0.167345E-01 -0.775226E-02 -0.258510E-01 0.186701E+00 0.391221E-02 0.278935E-01 0.146237E+00 0.157621E-01 -0.713170E-02 -0.149664E-01 0.173400E+00 0.359773E-02 0.261971E-01 0.135174E+00 0.150094E-01 -0.673494E-02 -0.544232E-02 0.171095E+00 0.340944E-02 0.251586E-01 0.134227E+00 0.146794E-01 -0.633599E-02 0.544232E-02 0.163632E+00 0.314199E-02 0.244984E-01 0.128059E+00 0.141993E-01 -0.613163E-02 0.149664E-01 0.167495E+00 0.311632E-02 0.239287E-01 0.132300E+00 0.139559E-01 -0.578761E-02 0.258510E-01 0.161535E+00 0.296701E-02 0.226896E-01 0.127800E+00 0.134260E-01 -0.539891E-02 0.353751E-01 0.159090E+00 0.292701E-02 0.209225E-01 0.127440E+00 0.125892E-01 -0.484825E-02 0.448991E-01 0.163457E+00 0.303230E-02 0.193736E-01 0.133197E+00 0.121327E-01 -0.429440E-02 0.557838E-01 0.160153E+00 0.299421E-02 0.175062E-01 0.132066E+00 0.114069E-01 -0.372063E-02 0.653078E-01 0.170274E+00 0.320328E-02 0.160934E-01 0.143096E+00 0.109080E-01 -0.310759E-02 0.761925E-01 0.173263E+00 0.333392E-02 0.140761E-01 0.147838E+00 0.103407E-01 -0.239294E-02 0.857165E-01 0.189100E+00 0.361868E-02 0.132292E-01 0.163737E+00 0.104859E-01 -0.191297E-02 0.966012E-01 0.197005E+00 0.375365E-02 0.119638E-01 0.172482E+00 0.101259E-01 -0.141542E-02 0.106125E+00 0.206247E+00 0.379597E-02 0.117732E-01 0.181692E+00 0.102819E-01 -0.122773E-02 0.115649E+00 0.214716E+00 0.377835E-02 0.123767E-01 0.189427E+00 0.106035E-01 -0.126642E-02 0.126534E+00 0.210311E+00 0.358476E-02 0.118903E-01 0.185806E+00 0.101301E-01 -0.112825E-02 0.136058E+00 0.214230E+00 0.358969E-02 0.119693E-01 0.189432E+00 0.101988E-01 -0.108336E-02 0.146943E+00 0.215611E+00 0.364136E-02 0.111424E-01 0.191645E+00 0.999574E-02 -0.758920E-03 0.156467E+00 0.247153E+00 0.417938E-02 0.122251E-01 0.219985E+00 0.113192E-01 -0.597723E-03 0.167351E+00 0.284559E+00 0.483024E-02 0.133324E-01 0.253846E+00 0.128207E-01 -0.326121E-03 0.176875E+00 0.330892E+00 0.560444E-02 0.155705E-01 0.295130E+00 0.149899E-01 -0.311737E-03 0.186399E+00 0.365481E+00 0.614329E-02 0.175970E-01 0.325552E+00 0.166441E-01 -0.436533E-03 0.197284E+00 0.384001E+00 0.649035E-02 0.182136E-01 0.342138E+00 0.173807E-01 -0.314362E-03 0.206808E+00 0.382732E+00 0.636525E-02 0.187655E-01 0.340503E+00 0.177002E-01 -0.539108E-03 0.217693E+00 0.378587E+00 0.615326E-02 0.192076E-01 0.336179E+00 0.178254E-01 -0.734928E-03 0.227217E+00 0.385726E+00 0.589473E-02 0.211325E-01 0.341270E+00 0.187089E-01 -0.124722E-02 0.238101E+00 0.405697E+00 0.580451E-02 0.236059E-01 0.357648E+00 0.202603E-01 -0.166247E-02 0.247626E+00 0.431501E+00 0.567862E-02 0.263206E-01 0.379534E+00 0.220263E-01 -0.208997E-02 0.257150E+00 0.452878E+00 0.546587E-02 0.283565E-01 0.397857E+00 0.235630E-01 -0.244326E-02 0.268034E+00 0.479793E+00 0.527517E-02 0.307534E-01 0.420804E+00 0.256629E-01 -0.276993E-02 0.277558E+00 0.501852E+00 0.530454E-02 0.324128E-01 0.439991E+00 0.272085E-01 -0.304158E-02 0.288443E+00 0.524249E+00 0.539686E-02 0.339060E-01 0.459549E+00 0.285981E-01 -0.324872E-02 0.297967E+00 0.527875E+00 0.550174E-02 0.333568E-01 0.463628E+00 0.285379E-01 -0.324990E-02 0.308852E+00 0.528289E+00 0.544500E-02 0.326508E-01 0.464937E+00 0.285608E-01 -0.322699E-02 0.318376E+00 0.511439E+00 0.522172E-02 0.307446E-01 0.451058E+00 0.276899E-01 -0.318472E-02 0.327900E+00 0.494814E+00 0.500995E-02 0.289109E-01 0.437322E+00 0.266173E-01 -0.320328E-02 0.338784E+00 0.493214E+00 0.483518E-02 0.282034E-01 0.436849E+00 0.266084E-01 -0.330248E-02 0.348308E+00 0.508273E+00 0.494945E-02 0.290271E-01 0.450614E+00 0.272632E-01 -0.340838E-02 0.359193E+00 0.536019E+00 0.509510E-02 0.308698E-01 0.474922E+00 0.285718E-01 -0.355746E-02 0.368717E+00 0.561387E+00 0.531616E-02 0.328967E-01 0.497096E+00 0.297883E-01 -0.374647E-02 0.379602E+00 0.593282E+00 0.548254E-02 0.355162E-01 0.524974E+00 0.315548E-01 -0.411138E-02 0.389126E+00 0.616809E+00 0.561331E-02 0.375387E-01 0.545603E+00 0.324095E-01 -0.439660E-02 0.398650E+00 0.622712E+00 0.566987E-02 0.380495E-01 0.551318E+00 0.320617E-01 -0.441742E-02 0.409535E+00 0.619462E+00 0.557866E-02 0.379845E-01 0.548723E+00 0.314173E-01 -0.433565E-02 0.419059E+00 0.556141E+00 0.516770E-02 0.332817E-01 0.493676E+00 0.277207E-01 -0.374133E-02 0.429943E+00 0.489884E+00 0.464335E-02 0.281077E-01 0.436265E+00 0.241546E-01 -0.312845E-02 0.439467E+00 0.447077E+00 0.446404E-02 0.236120E-01 0.400045E+00 0.215910E-01 -0.259467E-02 0.450352E+00 0.426379E+00 0.443661E-02 0.205323E-01 0.383499E+00 0.200576E-01 -0.220384E-02 0.459876E+00 0.424972E+00 0.461815E-02 0.191985E-01 0.383574E+00 0.195815E-01 -0.208388E-02 0.469400E+00 0.433951E+00 0.489479E-02 0.193780E-01 0.391790E+00 0.200278E-01 -0.226245E-02 0.480285E+00 0.438296E+00 0.513641E-02 0.196084E-01 0.395621E+00 0.206251E-01 -0.253794E-02 0.489809E+00 0.428388E+00 0.521280E-02 0.195317E-01 0.385851E+00 0.205923E-01 -0.274396E-02 #Te52 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kk # I1 : 11 # ISPIN : 1 IELAST : 100 # E1,E2 : 0.48884 0.56237 EFERMI : 0.525600 EFCTR 1.000000 # FERMI : 0.52560 # TK = 100.0 Kelvin = 1.990 mRyd # ALAT : 6.57058 # INTERV X,Y,Z : 20 20 20 # NACLS : 70 -0.489809E+00 -0.124478E+00 -0.636451E-02 -0.987930E-01 -0.117487E-01 -0.102173E-01 0.245373E-02 -0.480285E+00 -0.121466E+00 -0.621325E-02 -0.962342E-01 -0.114326E-01 -0.994291E-02 0.239140E-02 -0.469400E+00 -0.120200E+00 -0.614491E-02 -0.955743E-01 -0.109076E-01 -0.966447E-02 0.218263E-02 -0.459876E+00 -0.119744E+00 -0.605918E-02 -0.959460E-01 -0.104357E-01 -0.940723E-02 0.199280E-02 -0.450352E+00 -0.117620E+00 -0.592610E-02 -0.946278E-01 -0.996450E-02 -0.898100E-02 0.189813E-02 -0.439467E+00 -0.114142E+00 -0.586420E-02 -0.923986E-01 -0.919461E-02 -0.837930E-02 0.172962E-02 -0.429943E+00 -0.111617E+00 -0.583593E-02 -0.903489E-01 -0.907609E-02 -0.819963E-02 0.174852E-02 -0.419059E+00 -0.107376E+00 -0.572161E-02 -0.864101E-01 -0.879194E-02 -0.815304E-02 0.169397E-02 -0.409535E+00 -0.102333E+00 -0.547799E-02 -0.814345E-01 -0.886203E-02 -0.833009E-02 0.174627E-02 -0.398650E+00 -0.960793E-01 -0.526556E-02 -0.759219E-01 -0.847748E-02 -0.800761E-02 0.165654E-02 -0.389126E+00 -0.916768E-01 -0.515337E-02 -0.722428E-01 -0.809371E-02 -0.771205E-02 0.158877E-02 -0.379602E+00 -0.908285E-01 -0.517587E-02 -0.716184E-01 -0.795157E-02 -0.766217E-02 0.159486E-02 -0.368717E+00 -0.903659E-01 -0.525952E-02 -0.713110E-01 -0.784539E-02 -0.767845E-02 0.155926E-02 -0.359193E+00 -0.924091E-01 -0.531386E-02 -0.729087E-01 -0.805998E-02 -0.773797E-02 0.161507E-02 -0.348308E+00 -0.912216E-01 -0.526257E-02 -0.724103E-01 -0.760443E-02 -0.736976E-02 0.154461E-02 -0.338784E+00 -0.884600E-01 -0.504082E-02 -0.707933E-01 -0.726391E-02 -0.690193E-02 0.150124E-02 -0.327900E+00 -0.825247E-01 -0.472372E-02 -0.663047E-01 -0.659120E-02 -0.622109E-02 0.135609E-02 -0.318376E+00 -0.778628E-01 -0.443283E-02 -0.624046E-01 -0.616911E-02 -0.617195E-02 0.128448E-02 -0.308852E+00 -0.767958E-01 -0.429491E-02 -0.611362E-01 -0.637963E-02 -0.636291E-02 0.129099E-02 -0.297967E+00 -0.748494E-01 -0.417317E-02 -0.591848E-01 -0.635023E-02 -0.634488E-02 0.123760E-02 -0.288443E+00 -0.759818E-01 -0.421240E-02 -0.597778E-01 -0.660242E-02 -0.663568E-02 0.129375E-02 -0.277558E+00 -0.744976E-01 -0.418692E-02 -0.587932E-01 -0.647833E-02 -0.648694E-02 0.125130E-02 -0.268034E+00 -0.754458E-01 -0.420992E-02 -0.596859E-01 -0.647013E-02 -0.641124E-02 0.132664E-02 -0.257150E+00 -0.744514E-01 -0.417359E-02 -0.591439E-01 -0.621951E-02 -0.612438E-02 0.131913E-02 -0.247626E+00 -0.735926E-01 -0.412109E-02 -0.588940E-01 -0.601949E-02 -0.593465E-02 0.130575E-02 -0.238101E+00 -0.744903E-01 -0.413496E-02 -0.596726E-01 -0.596069E-02 -0.593341E-02 0.133505E-02 -0.227217E+00 -0.750667E-01 -0.417422E-02 -0.602107E-01 -0.600479E-02 -0.595964E-02 0.133913E-02 -0.217693E+00 -0.779874E-01 -0.425862E-02 -0.621991E-01 -0.658681E-02 -0.650926E-02 0.142956E-02 -0.206808E+00 -0.791679E-01 -0.428383E-02 -0.629469E-01 -0.679175E-02 -0.677967E-02 0.146944E-02 -0.197284E+00 -0.808249E-01 -0.431158E-02 -0.637802E-01 -0.718765E-02 -0.703560E-02 0.156527E-02 -0.186399E+00 -0.796052E-01 -0.426063E-02 -0.626324E-01 -0.706684E-02 -0.698337E-02 0.156191E-02 -0.176875E+00 -0.765488E-01 -0.413327E-02 -0.606013E-01 -0.671825E-02 -0.679364E-02 0.150570E-02 -0.167351E+00 -0.743934E-01 -0.402296E-02 -0.590483E-01 -0.638514E-02 -0.649061E-02 0.145220E-02 -0.156467E+00 -0.719525E-01 -0.390385E-02 -0.571243E-01 -0.588205E-02 -0.624786E-02 0.136646E-02 -0.146943E+00 -0.730543E-01 -0.390040E-02 -0.580947E-01 -0.599211E-02 -0.649429E-02 0.137722E-02 -0.136058E+00 -0.729043E-01 -0.387550E-02 -0.581805E-01 -0.578283E-02 -0.648022E-02 0.134913E-02 -0.126534E+00 -0.750333E-01 -0.391051E-02 -0.596630E-01 -0.599726E-02 -0.681281E-02 0.140154E-02 -0.115649E+00 -0.761503E-01 -0.393304E-02 -0.604999E-01 -0.601372E-02 -0.709939E-02 0.139935E-02 -0.106125E+00 -0.785064E-01 -0.396806E-02 -0.620177E-01 -0.636231E-02 -0.749943E-02 0.142825E-02 -0.966012E-01 -0.819793E-01 -0.401148E-02 -0.645639E-01 -0.694924E-02 -0.791253E-02 0.150067E-02 -0.857165E-01 -0.855827E-01 -0.407605E-02 -0.676040E-01 -0.719336E-02 -0.826276E-02 0.156285E-02 -0.761925E-01 -0.883534E-01 -0.415384E-02 -0.699601E-01 -0.741458E-02 -0.848397E-02 0.165361E-02 -0.653078E-01 -0.891810E-01 -0.422966E-02 -0.710595E-01 -0.718601E-02 -0.844965E-02 0.169289E-02 -0.557838E-01 -0.871774E-01 -0.422458E-02 -0.698544E-01 -0.694189E-02 -0.795249E-02 0.169987E-02 -0.448991E-01 -0.846430E-01 -0.419768E-02 -0.681364E-01 -0.657860E-02 -0.749365E-02 0.166658E-02 -0.353751E-01 -0.801901E-01 -0.400932E-02 -0.645334E-01 -0.622266E-02 -0.699807E-02 0.159552E-02 -0.258510E-01 -0.749827E-01 -0.370021E-02 -0.601279E-01 -0.613672E-02 -0.648354E-02 0.150740E-02 -0.149664E-01 -0.697444E-01 -0.340653E-02 -0.559819E-01 -0.585066E-02 -0.592814E-02 0.140537E-02 -0.544232E-02 -0.672659E-01 -0.319864E-02 -0.538236E-01 -0.578586E-02 -0.574847E-02 0.134257E-02 0.544232E-02 -0.643460E-01 -0.301442E-02 -0.517657E-01 -0.539917E-02 -0.547162E-02 0.125949E-02 0.149664E-01 -0.629516E-01 -0.287166E-02 -0.503168E-01 -0.549159E-02 -0.550298E-02 0.119762E-02 0.258510E-01 -0.587680E-01 -0.260010E-02 -0.468067E-01 -0.512271E-02 -0.529155E-02 0.107242E-02 0.353751E-01 -0.541844E-01 -0.232012E-02 -0.426746E-01 -0.493886E-02 -0.511578E-02 0.926800E-03 0.448991E-01 -0.512364E-01 -0.211647E-02 -0.395813E-01 -0.508239E-02 -0.520872E-02 0.799774E-03 0.557838E-01 -0.462245E-01 -0.184916E-02 -0.353399E-01 -0.473076E-02 -0.503714E-02 0.614292E-03 0.653078E-01 -0.446179E-01 -0.171783E-02 -0.334681E-01 -0.487384E-02 -0.508864E-02 0.500324E-03 0.761925E-01 -0.405573E-01 -0.145421E-02 -0.296766E-01 -0.471522E-02 -0.497088E-02 0.305663E-03 0.857165E-01 -0.407101E-01 -0.139228E-02 -0.291657E-01 -0.508699E-02 -0.521653E-02 0.217747E-03 0.966012E-01 -0.383886E-01 -0.121850E-02 -0.267887E-01 -0.512397E-02 -0.528997E-02 0.537061E-04 0.106125E+00 -0.384505E-01 -0.115897E-02 -0.264270E-01 -0.539528E-02 -0.552527E-02 -0.242176E-04 0.115649E+00 -0.402756E-01 -0.119483E-02 -0.276280E-01 -0.567157E-02 -0.568498E-02 -0.145388E-04 0.126534E+00 -0.378867E-01 -0.106562E-02 -0.257414E-01 -0.539423E-02 -0.553976E-02 -0.969912E-04 0.136058E+00 -0.388525E-01 -0.111764E-02 -0.264124E-01 -0.563592E-02 -0.562389E-02 -0.477783E-04 0.146943E+00 -0.370346E-01 -0.105123E-02 -0.247975E-01 -0.555855E-02 -0.542542E-02 -0.120526E-03 0.156467E+00 -0.424539E-01 -0.124086E-02 -0.284105E-01 -0.661253E-02 -0.617292E-02 -0.882620E-04 0.167351E+00 -0.469548E-01 -0.133775E-02 -0.311306E-01 -0.755560E-02 -0.692982E-02 -0.169077E-03 0.176875E+00 -0.548359E-01 -0.150953E-02 -0.364660E-01 -0.869377E-02 -0.792834E-02 -0.175246E-03 0.186399E+00 -0.623144E-01 -0.167008E-02 -0.417795E-01 -0.983680E-02 -0.881012E-02 -0.111111E-03 0.197284E+00 -0.646269E-01 -0.165007E-02 -0.433598E-01 -0.103407E-01 -0.916048E-02 -0.160068E-03 0.206808E+00 -0.669039E-01 -0.171431E-02 -0.453117E-01 -0.104918E-01 -0.932553E-02 -0.448384E-04 0.217693E+00 -0.673757E-01 -0.167960E-02 -0.457468E-01 -0.104121E-01 -0.948650E-02 -0.322027E-04 0.227217E+00 -0.729721E-01 -0.184147E-02 -0.502440E-01 -0.109967E-01 -0.100132E-01 0.955291E-04 0.238101E+00 -0.794262E-01 -0.196076E-02 -0.552500E-01 -0.116500E-01 -0.108068E-01 0.112106E-03 0.247626E+00 -0.887227E-01 -0.223462E-02 -0.624086E-01 -0.126616E-01 -0.117303E-01 0.290081E-03 0.257150E+00 -0.986918E-01 -0.261394E-02 -0.701228E-01 -0.139394E-01 -0.126072E-01 0.643375E-03 0.268034E+00 -0.109691E+00 -0.297379E-02 -0.787028E-01 -0.153028E-01 -0.136817E-01 0.967817E-03 0.277558E+00 -0.118792E+00 -0.329575E-02 -0.860760E-01 -0.162279E-01 -0.144231E-01 0.123766E-02 0.288443E+00 -0.126145E+00 -0.351146E-02 -0.918967E-01 -0.168542E-01 -0.152787E-01 0.137685E-02 0.297967E+00 -0.127237E+00 -0.362416E-02 -0.927771E-01 -0.169367E-01 -0.153514E-01 0.147364E-02 0.308852E+00 -0.127250E+00 -0.372372E-02 -0.930620E-01 -0.167906E-01 -0.152886E-01 0.156911E-02 0.318376E+00 -0.123888E+00 -0.376750E-02 -0.908390E-01 -0.160462E-01 -0.148046E-01 0.165302E-02 0.327900E+00 -0.120956E+00 -0.381427E-02 -0.891312E-01 -0.155278E-01 -0.142651E-01 0.170644E-02 0.338784E+00 -0.121964E+00 -0.393571E-02 -0.903474E-01 -0.152797E-01 -0.140969E-01 0.173658E-02 0.348308E+00 -0.126664E+00 -0.402825E-02 -0.943795E-01 -0.155361E-01 -0.143647E-01 0.170023E-02 0.359193E+00 -0.134743E+00 -0.415612E-02 -0.101042E+00 -0.162047E-01 -0.149852E-01 0.163272E-02 0.368717E+00 -0.142408E+00 -0.419436E-02 -0.107145E+00 -0.170424E-01 -0.157575E-01 0.167008E-02 0.379602E+00 -0.152509E+00 -0.424655E-02 -0.115228E+00 -0.179624E-01 -0.167649E-01 0.176369E-02 0.389126E+00 -0.158212E+00 -0.412043E-02 -0.119592E+00 -0.186008E-01 -0.175372E-01 0.171467E-02 0.398650E+00 -0.156783E+00 -0.384514E-02 -0.118042E+00 -0.187273E-01 -0.177135E-01 0.150221E-02 0.409535E+00 -0.153500E+00 -0.352417E-02 -0.115249E+00 -0.185304E-01 -0.175183E-01 0.127399E-02 0.419059E+00 -0.136252E+00 -0.308647E-02 -0.101892E+00 -0.167916E-01 -0.158071E-01 0.126680E-02 0.429943E+00 -0.118704E+00 -0.262266E-02 -0.885257E-01 -0.148387E-01 -0.140649E-01 0.129590E-02 0.439467E+00 -0.104687E+00 -0.235984E-02 -0.774842E-01 -0.136353E-01 -0.126656E-01 0.138620E-02 0.450352E+00 -0.945973E-01 -0.209149E-02 -0.692074E-01 -0.127976E-01 -0.118001E-01 0.139610E-02 0.459876E+00 -0.900015E-01 -0.201045E-02 -0.650824E-01 -0.126007E-01 -0.116930E-01 0.144032E-02 0.469400E+00 -0.906957E-01 -0.211239E-02 -0.654991E-01 -0.128406E-01 -0.118341E-01 0.153580E-02 0.480285E+00 -0.918442E-01 -0.214178E-02 -0.667372E-01 -0.127409E-01 -0.118258E-01 0.161473E-02 0.489809E+00 -0.930596E-01 -0.226349E-02 -0.684441E-01 -0.124322E-01 -0.116159E-01 0.167705E-02 #Te52 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kk # I1 : 11 # ISPIN : 2 IELAST : 100 # E1,E2 : 0.48884 0.56237 EFERMI : 0.525600 EFCTR 1.000000 # FERMI : 0.52560 # TK = 100.0 Kelvin = 1.990 mRyd # ALAT : 6.57058 # INTERV X,Y,Z : 20 20 20 # NACLS : 70 -0.489809E+00 0.124478E+00 0.636451E-02 0.987930E-01 0.117487E-01 0.102173E-01 -0.245373E-02 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#Te52 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kk # I1 : 12 # ISPIN : 1 IELAST : 100 # E1,E2 : 0.48884 0.56237 EFERMI : 0.525600 EFCTR 1.000000 # FERMI : 0.52560 # TK = 100.0 Kelvin = 1.990 mRyd # ALAT : 6.57058 # INTERV X,Y,Z : 20 20 20 # NACLS : 70 -0.489809E+00 -0.195793E+00 -0.707902E-02 -0.179337E+00 -0.143321E-01 -0.990019E-02 0.148755E-01 -0.480285E+00 -0.189596E+00 -0.681093E-02 -0.173534E+00 -0.140276E-01 -0.960298E-02 0.143566E-01 -0.469400E+00 -0.185567E+00 -0.674224E-02 -0.169982E+00 -0.137793E-01 -0.928701E-02 0.141799E-01 -0.459876E+00 -0.181896E+00 -0.670848E-02 -0.166783E+00 -0.133735E-01 -0.896204E-02 0.139563E-01 -0.450352E+00 -0.176897E+00 -0.653154E-02 -0.162542E+00 -0.128346E-01 -0.864521E-02 0.135159E-01 -0.439467E+00 -0.171768E+00 -0.634887E-02 -0.158489E+00 -0.120794E-01 -0.811944E-02 0.132158E-01 -0.429943E+00 -0.169130E+00 -0.606276E-02 -0.156114E+00 -0.117487E-01 -0.800670E-02 0.128254E-01 -0.419059E+00 -0.165080E+00 -0.566922E-02 -0.152357E+00 -0.113429E-01 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0.135911E+00 0.233320E-02 0.111117E+00 0.137428E-01 0.722854E-02 0.146050E-02 #Te52 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kk # I1 : 13 # ISPIN : 1 IELAST : 100 # E1,E2 : 0.48884 0.56237 EFERMI : 0.525600 EFCTR 1.000000 # FERMI : 0.52560 # TK = 100.0 Kelvin = 1.990 mRyd # ALAT : 6.57058 # INTERV X,Y,Z : 20 20 20 # NACLS : 70 -0.489809E+00 -0.116482E+00 -0.627185E-02 -0.918799E-01 -0.104315E-01 -0.920301E-02 0.133394E-02 -0.480285E+00 -0.113091E+00 -0.607324E-02 -0.891463E-01 -0.102420E-01 -0.894334E-02 0.127152E-02 -0.469400E+00 -0.110389E+00 -0.592064E-02 -0.870558E-01 -0.983614E-02 -0.865020E-02 0.104651E-02 -0.459876E+00 -0.108037E+00 -0.574624E-02 -0.855743E-01 -0.927441E-02 -0.840030E-02 0.879614E-03 -0.450352E+00 -0.104735E+00 -0.554685E-02 -0.831948E-01 -0.883998E-02 -0.799613E-02 0.834754E-03 -0.439467E+00 -0.100645E+00 -0.535995E-02 -0.805182E-01 -0.811419E-02 -0.742383E-02 0.714821E-03 -0.429943E+00 -0.991333E-01 -0.517068E-02 -0.793908E-01 -0.803977E-02 -0.735027E-02 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Kelvin = 1.990 mRyd # ALAT : 6.57058 # INTERV X,Y,Z : 20 20 20 # NACLS : 70 -0.489809E+00 0.116482E+00 0.627185E-02 0.918799E-01 0.104315E-01 0.920301E-02 -0.133394E-02 -0.480285E+00 0.113091E+00 0.607324E-02 0.891463E-01 0.102420E-01 0.894334E-02 -0.127152E-02 -0.469400E+00 0.110389E+00 0.592064E-02 0.870558E-01 0.983614E-02 0.865020E-02 -0.104651E-02 -0.459876E+00 0.108037E+00 0.574624E-02 0.855743E-01 0.927441E-02 0.840030E-02 -0.879614E-03 -0.450352E+00 0.104735E+00 0.554685E-02 0.831948E-01 0.883998E-02 0.799613E-02 -0.834754E-03 -0.439467E+00 0.100645E+00 0.535995E-02 0.805182E-01 0.811419E-02 0.742383E-02 -0.714821E-03 -0.429943E+00 0.991333E-01 0.517068E-02 0.793908E-01 0.803977E-02 0.735027E-02 -0.781239E-03 -0.419059E+00 0.955732E-01 0.492721E-02 0.762243E-01 0.790419E-02 0.722696E-02 -0.744010E-03 -0.409535E+00 0.915901E-01 0.469010E-02 0.722169E-01 0.801267E-02 0.732730E-02 -0.878026E-03 -0.398650E+00 0.857738E-01 0.446900E-02 0.670980E-01 0.778240E-02 0.720071E-02 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-0.563896E-02 -0.185114E+00 -0.214986E-01 -0.140887E-01 0.155605E-02 0.409535E+00 -0.216861E+00 -0.551751E-02 -0.178641E+00 -0.207931E-01 -0.136738E-01 0.185236E-02 0.419059E+00 -0.191140E+00 -0.491652E-02 -0.157320E+00 -0.183897E-01 -0.120459E-01 0.142288E-02 0.429943E+00 -0.166237E+00 -0.429820E-02 -0.136804E+00 -0.157013E-01 -0.101926E-01 0.633711E-03 0.439467E+00 -0.147216E+00 -0.385106E-02 -0.120747E+00 -0.140276E-01 -0.876464E-02 0.158159E-03 0.450352E+00 -0.134026E+00 -0.346986E-02 -0.109738E+00 -0.130013E-01 -0.775142E-02 -0.120379E-03 0.459876E+00 -0.128545E+00 -0.319790E-02 -0.105065E+00 -0.129236E-01 -0.725006E-02 -0.303442E-04 0.469400E+00 -0.129322E+00 -0.307372E-02 -0.105646E+00 -0.135365E-01 -0.736910E-02 0.389080E-03 0.480285E+00 -0.129131E+00 -0.287910E-02 -0.105740E+00 -0.138948E-01 -0.750205E-02 0.840450E-03 0.489809E+00 -0.127977E+00 -0.280595E-02 -0.104964E+00 -0.140515E-01 -0.747338E-02 0.124120E-02 #Te52 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kk # I1 : 14 # ISPIN : 2 IELAST : 100 # E1,E2 : 0.48884 0.56237 EFERMI : 0.525600 EFCTR 1.000000 # FERMI : 0.52560 # TK = 100.0 Kelvin = 1.990 mRyd # ALAT : 6.57058 # INTERV X,Y,Z : 20 20 20 # NACLS : 70 -0.489809E+00 0.205982E+00 0.683338E-02 0.189441E+00 0.146791E-01 0.100472E-01 -0.148503E-01 -0.480285E+00 0.199185E+00 0.658699E-02 0.182920E+00 0.142554E-01 0.965856E-02 -0.142980E-01 -0.469400E+00 0.195455E+00 0.650972E-02 0.179649E+00 0.139027E-01 0.944870E-02 -0.141412E-01 -0.459876E+00 0.192109E+00 0.641801E-02 0.176879E+00 0.135116E-01 0.913843E-02 -0.139679E-01 -0.450352E+00 0.187203E+00 0.622441E-02 0.172645E+00 0.130151E-01 0.882896E-02 -0.135508E-01 -0.439467E+00 0.182863E+00 0.604632E-02 0.169320E+00 0.124999E-01 0.842970E-02 -0.132831E-01 -0.429943E+00 0.181526E+00 0.585688E-02 0.168142E+00 0.122149E-01 0.823454E-02 -0.129998E-01 -0.419059E+00 0.179242E+00 0.559478E-02 0.166183E+00 0.118736E-01 0.815041E-02 -0.126263E-01 -0.409535E+00 0.174088E+00 0.528451E-02 0.160798E+00 0.117698E-01 0.828094E-02 -0.119230E-01 -0.398650E+00 0.165493E+00 0.497172E-02 0.152531E+00 0.111444E-01 0.794619E-02 -0.112223E-01 -0.389126E+00 0.156119E+00 0.477559E-02 0.144046E+00 0.104708E-01 0.749470E-02 -0.106826E-01 -0.379602E+00 0.152451E+00 0.472680E-02 0.140719E+00 0.103646E-01 0.729790E-02 -0.105526E-01 -0.368717E+00 0.152073E+00 0.470251E-02 0.140484E+00 0.103123E-01 0.721541E-02 -0.106738E-01 -0.359193E+00 0.155786E+00 0.472230E-02 0.144039E+00 0.105171E-01 0.739574E-02 -0.108863E-01 -0.348308E+00 0.154852E+00 0.458707E-02 0.143568E+00 0.103170E-01 0.720386E-02 -0.108356E-01 -0.338784E+00 0.150756E+00 0.434897E-02 0.140127E+00 0.980510E-02 0.686013E-02 -0.103887E-01 -0.327900E+00 0.143268E+00 0.400003E-02 0.133733E+00 0.891689E-02 0.626256E-02 -0.973765E-02 -0.318376E+00 0.139674E+00 0.370871E-02 0.130360E+00 0.853313E-02 0.614570E-02 -0.915308E-02 -0.308852E+00 0.141438E+00 0.359102E-02 0.131801E+00 0.856161E-02 0.643283E-02 -0.891610E-02 -0.297967E+00 0.141675E+00 0.345262E-02 0.131912E+00 0.851423E-02 0.657167E-02 -0.873645E-02 -0.288443E+00 0.142532E+00 0.347462E-02 0.132511E+00 0.871090E-02 0.670119E-02 -0.877590E-02 -0.277558E+00 0.139872E+00 0.339199E-02 0.130120E+00 0.849375E-02 0.644673E-02 -0.871677E-02 -0.268034E+00 0.140644E+00 0.341481E-02 0.131100E+00 0.864797E-02 0.630007E-02 -0.876244E-02 -0.257150E+00 0.140437E+00 0.335398E-02 0.131366E+00 0.832471E-02 0.601067E-02 -0.872879E-02 -0.247626E+00 0.140387E+00 0.330783E-02 0.131745E+00 0.800551E-02 0.580771E-02 -0.865954E-02 -0.238101E+00 0.142444E+00 0.329483E-02 0.134036E+00 0.811648E-02 0.576418E-02 -0.866850E-02 -0.227217E+00 0.145698E+00 0.323538E-02 0.137309E+00 0.809529E-02 0.578346E-02 -0.875551E-02 -0.217693E+00 0.152579E+00 0.328017E-02 0.143402E+00 0.856712E-02 0.617439E-02 -0.893557E-02 -0.206808E+00 0.159298E+00 0.325371E-02 0.149705E+00 0.901611E-02 0.642037E-02 -0.906698E-02 -0.197284E+00 0.163993E+00 0.326878E-02 0.153644E+00 0.935814E-02 0.681520E-02 -0.907986E-02 -0.186399E+00 0.164145E+00 0.319732E-02 0.153883E+00 0.912794E-02 0.677421E-02 -0.891264E-02 -0.176875E+00 0.158411E+00 0.305117E-02 0.148861E+00 0.860872E-02 0.634320E-02 -0.853465E-02 -0.167351E+00 0.151724E+00 0.288884E-02 0.142841E+00 0.819641E-02 0.606047E-02 -0.820367E-02 -0.156467E+00 0.146367E+00 0.268399E-02 0.138314E+00 0.767477E-02 0.576592E-02 -0.795548E-02 -0.146943E+00 0.146890E+00 0.257684E-02 0.138905E+00 0.780044E-02 0.572991E-02 -0.801097E-02 -0.136058E+00 0.147857E+00 0.235257E-02 0.140128E+00 0.775720E-02 0.575049E-02 -0.806925E-02 -0.126534E+00 0.152830E+00 0.225465E-02 0.144736E+00 0.807882E-02 0.599358E-02 -0.821961E-02 -0.115649E+00 0.157850E+00 0.211601E-02 0.149808E+00 0.812784E-02 0.610496E-02 -0.836020E-02 -0.106125E+00 0.164659E+00 0.209022E-02 0.156335E+00 0.833521E-02 0.630424E-02 -0.850682E-02 -0.966012E-01 0.173087E+00 0.215167E-02 0.164298E+00 0.876051E-02 0.664514E-02 -0.870162E-02 -0.857165E-01 0.184375E+00 0.211803E-02 0.175486E+00 0.899564E-02 0.691764E-02 -0.905118E-02 -0.761925E-01 0.190769E+00 0.210021E-02 0.181870E+00 0.920380E-02 0.694777E-02 -0.937757E-02 -0.653078E-01 0.195281E+00 0.192070E-02 0.187042E+00 0.898829E-02 0.688456E-02 -0.975225E-02 -0.557838E-01 0.190473E+00 0.174447E-02 0.182949E+00 0.881517E-02 0.664836E-02 -0.977658E-02 -0.448991E-01 0.187130E+00 0.145699E-02 0.180891E+00 0.842655E-02 0.633606E-02 -0.989504E-02 -0.353751E-01 0.178800E+00 0.123451E-02 0.173347E+00 0.788529E-02 0.589633E-02 -0.962347E-02 -0.258510E-01 0.167423E+00 0.113473E-02 0.162245E+00 0.749910E-02 0.542884E-02 -0.898569E-02 -0.149664E-01 0.158474E+00 0.936507E-03 0.154057E+00 0.702642E-02 0.500952E-02 -0.850966E-02 -0.544232E-02 0.151497E+00 0.930375E-03 0.146815E+00 0.697083E-02 0.484251E-02 -0.803527E-02 0.544232E-02 0.146660E+00 0.797092E-03 0.142452E+00 0.669410E-02 0.459268E-02 -0.778665E-02 0.149664E-01 0.141740E+00 0.849794E-03 0.136928E+00 0.685324E-02 0.460879E-02 -0.740236E-02 0.258510E-01 0.133723E+00 0.749481E-03 0.129148E+00 0.641166E-02 0.429050E-02 -0.690278E-02 0.353751E-01 0.123023E+00 0.714627E-03 0.118080E+00 0.628513E-02 0.410445E-02 -0.617505E-02 0.448991E-01 0.113962E+00 0.749102E-03 0.108030E+00 0.655695E-02 0.412287E-02 -0.550069E-02 0.557838E-01 0.103316E+00 0.629091E-03 0.971660E-01 0.636441E-02 0.399850E-02 -0.483801E-02 0.653078E-01 0.956711E-01 0.675750E-03 0.880681E-01 0.696119E-02 0.424929E-02 -0.426937E-02 0.761925E-01 0.847228E-01 0.575159E-03 0.760159E-01 0.737028E-02 0.444117E-02 -0.357610E-02 0.857165E-01 0.804450E-01 0.664960E-03 0.698898E-01 0.811648E-02 0.482928E-02 -0.315637E-02 0.966012E-01 0.735154E-01 0.615625E-03 0.619998E-01 0.848640E-02 0.487492E-02 -0.269507E-02 0.106125E+00 0.715309E-01 0.672418E-03 0.597408E-01 0.874365E-02 0.511463E-02 -0.255474E-02 0.115649E+00 0.735757E-01 0.806572E-03 0.613837E-01 0.888821E-02 0.523867E-02 -0.265025E-02 0.126534E+00 0.694536E-01 0.756054E-03 0.577952E-01 0.846225E-02 0.502244E-02 -0.254981E-02 0.136058E+00 0.702991E-01 0.830133E-03 0.583400E-01 0.856850E-02 0.514863E-02 -0.255792E-02 0.146943E+00 0.669305E-01 0.762726E-03 0.545335E-01 0.877934E-02 0.517573E-02 -0.237693E-02 0.156467E+00 0.754421E-01 0.949613E-03 0.604459E-01 0.103118E-01 0.612524E-02 -0.250775E-02 0.167351E+00 0.837558E-01 0.104754E-02 0.660675E-01 0.120574E-01 0.723903E-02 -0.263617E-02 0.176875E+00 0.977068E-01 0.124078E-02 0.769590E-01 0.140266E-01 0.851265E-02 -0.294832E-02 0.186399E+00 0.109873E+00 0.142920E-02 0.868358E-01 0.155003E-01 0.942383E-02 -0.326749E-02 0.197284E+00 0.114311E+00 0.140785E-02 0.899573E-01 0.163780E-01 0.996844E-02 -0.339026E-02 0.206808E+00 0.116754E+00 0.151344E-02 0.926111E-01 0.159831E-01 0.986895E-02 -0.325840E-02 0.217693E+00 0.117254E+00 0.152484E-02 0.940346E-01 0.152330E-01 0.945028E-02 -0.300612E-02 0.227217E+00 0.124460E+00 0.177734E-02 0.101219E+00 0.149890E-01 0.931404E-02 -0.285237E-02 0.238101E+00 0.134419E+00 0.195951E-02 0.110315E+00 0.153385E-01 0.963822E-02 -0.285697E-02 0.247626E+00 0.147518E+00 0.230533E-02 0.121831E+00 0.159811E-01 0.103044E-01 -0.280794E-02 0.257150E+00 0.159826E+00 0.276556E-02 0.132006E+00 0.166735E-01 0.108621E-01 -0.251294E-02 0.268034E+00 0.174030E+00 0.318574E-02 0.143629E+00 0.177487E-01 0.115014E-01 -0.215297E-02 0.277558E+00 0.185024E+00 0.353912E-02 0.152537E+00 0.188183E-01 0.121897E-01 -0.196685E-02 0.288443E+00 0.194716E+00 0.373864E-02 0.160385E+00 0.195620E-01 0.127603E-01 -0.176989E-02 0.297967E+00 0.195066E+00 0.382712E-02 0.160423E+00 0.195817E-01 0.127400E-01 -0.149968E-02 0.308852E+00 0.194998E+00 0.387720E-02 0.160150E+00 0.194633E-01 0.125424E-01 -0.990229E-03 0.318376E+00 0.190045E+00 0.390904E-02 0.156075E+00 0.184968E-01 0.119996E-01 -0.477265E-03 0.327900E+00 0.185783E+00 0.402501E-02 0.152748E+00 0.175899E-01 0.116674E-01 -0.173272E-03 0.338784E+00 0.187870E+00 0.424098E-02 0.154692E+00 0.173067E-01 0.114715E-01 0.154503E-03 0.348308E+00 0.193120E+00 0.455613E-02 0.158827E+00 0.179018E-01 0.117376E-01 -0.177773E-04 0.359193E+00 0.202761E+00 0.492698E-02 0.166400E+00 0.189084E-01 0.125393E-01 -0.114604E-03 0.368717E+00 0.211151E+00 0.522877E-02 0.173084E+00 0.199722E-01 0.133238E-01 -0.375989E-03 0.379602E+00 0.224342E+00 0.557271E-02 0.184014E+00 0.212016E-01 0.141059E-01 -0.493330E-03 0.389126E+00 0.230312E+00 0.571697E-02 0.189357E+00 0.217591E-01 0.143736E-01 -0.954897E-03 0.398650E+00 0.224836E+00 0.563896E-02 0.185114E+00 0.214986E-01 0.140887E-01 -0.155605E-02 0.409535E+00 0.216861E+00 0.551751E-02 0.178641E+00 0.207931E-01 0.136738E-01 -0.185236E-02 0.419059E+00 0.191140E+00 0.491652E-02 0.157320E+00 0.183897E-01 0.120459E-01 -0.142288E-02 0.429943E+00 0.166237E+00 0.429820E-02 0.136804E+00 0.157013E-01 0.101926E-01 -0.633711E-03 0.439467E+00 0.147216E+00 0.385106E-02 0.120747E+00 0.140276E-01 0.876464E-02 -0.158159E-03 0.450352E+00 0.134026E+00 0.346986E-02 0.109738E+00 0.130013E-01 0.775142E-02 0.120379E-03 0.459876E+00 0.128545E+00 0.319790E-02 0.105065E+00 0.129236E-01 0.725006E-02 0.303442E-04 0.469400E+00 0.129322E+00 0.307372E-02 0.105646E+00 0.135365E-01 0.736910E-02 -0.389080E-03 0.480285E+00 0.129131E+00 0.287910E-02 0.105740E+00 0.138948E-01 0.750205E-02 -0.840450E-03 0.489809E+00 0.127977E+00 0.280595E-02 0.104964E+00 0.140515E-01 0.747338E-02 -0.124120E-02 #Vac0 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kk # I1 : 15 # ISPIN : 1 IELAST : 100 # E1,E2 : 0.48884 0.56237 EFERMI : 0.525600 EFCTR 1.000000 # FERMI : 0.52560 # TK = 100.0 Kelvin = 1.990 mRyd # ALAT : 6.57058 # INTERV X,Y,Z : 20 20 20 # NACLS : 70 -0.489809E+00 -0.548632E-01 -0.164942E-01 -0.305510E-01 -0.271266E-01 -0.118836E-01 0.311505E-01 -0.480285E+00 -0.529544E-01 -0.158293E-01 -0.294313E-01 -0.263527E-01 -0.114942E-01 0.301257E-01 -0.469400E+00 -0.520146E-01 -0.152191E-01 -0.288039E-01 -0.268441E-01 -0.112688E-01 0.302154E-01 -0.459876E+00 -0.513767E-01 -0.146790E-01 -0.283118E-01 -0.278342E-01 -0.111145E-01 0.305807E-01 -0.450352E+00 -0.501781E-01 -0.141595E-01 -0.276787E-01 -0.277942E-01 -0.108336E-01 0.303081E-01 -0.439467E+00 -0.490920E-01 -0.135695E-01 -0.274414E-01 -0.275728E-01 -0.107764E-01 0.302024E-01 -0.429943E+00 -0.483438E-01 -0.132414E-01 -0.274483E-01 -0.263775E-01 -0.107151E-01 0.293562E-01 -0.419059E+00 -0.465148E-01 -0.126566E-01 -0.265483E-01 -0.249846E-01 -0.103044E-01 0.279791E-01 -0.409535E+00 -0.437511E-01 -0.120430E-01 -0.246885E-01 -0.228905E-01 -0.971415E-02 0.256125E-01 -0.398650E+00 -0.407589E-01 -0.112468E-01 -0.226261E-01 -0.213507E-01 -0.917203E-02 0.236754E-01 -0.389126E+00 -0.385854E-01 -0.107435E-01 -0.212422E-01 -0.204141E-01 -0.874260E-02 0.225748E-01 -0.379602E+00 -0.380936E-01 -0.106427E-01 -0.210779E-01 -0.199763E-01 -0.871641E-02 0.223746E-01 -0.368717E+00 -0.380158E-01 -0.105471E-01 -0.212450E-01 -0.198455E-01 -0.893107E-02 0.225842E-01 -0.359193E+00 -0.390229E-01 -0.108534E-01 -0.221878E-01 -0.200535E-01 -0.920288E-02 0.231759E-01 -0.348308E+00 -0.388464E-01 -0.107766E-01 -0.223350E-01 -0.198639E-01 -0.926653E-02 0.233748E-01 -0.338784E+00 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-0.646048E-02 -0.398139E-02 0.708758E-02 0.186399E+00 -0.299523E-01 -0.810923E-02 -0.180318E-01 -0.727447E-02 -0.447759E-02 0.797445E-02 0.197284E+00 -0.309936E-01 -0.824438E-02 -0.188475E-01 -0.748525E-02 -0.458061E-02 0.832912E-02 0.206808E+00 -0.315059E-01 -0.828172E-02 -0.192248E-01 -0.778253E-02 -0.466841E-02 0.844392E-02 0.217693E+00 -0.314509E-01 -0.810227E-02 -0.190853E-01 -0.789212E-02 -0.469296E-02 0.819792E-02 0.227217E+00 -0.330962E-01 -0.845797E-02 -0.192528E-01 -0.881472E-02 -0.492786E-02 0.831075E-02 0.238101E+00 -0.351678E-01 -0.886975E-02 -0.199852E-01 -0.964190E-02 -0.519505E-02 0.856352E-02 0.247626E+00 -0.381087E-01 -0.975335E-02 -0.208367E-01 -0.108168E-01 -0.557588E-02 0.887032E-02 0.257150E+00 -0.411387E-01 -0.108559E-01 -0.211454E-01 -0.119338E-01 -0.608288E-02 0.894692E-02 0.268034E+00 -0.444070E-01 -0.119299E-01 -0.215218E-01 -0.132108E-01 -0.655897E-02 0.893374E-02 0.277558E+00 -0.471031E-01 -0.128680E-01 -0.220696E-01 -0.144061E-01 -0.702697E-02 0.928267E-02 0.288443E+00 -0.493949E-01 -0.136197E-01 -0.226631E-01 -0.154283E-01 -0.748105E-02 0.966148E-02 0.297967E+00 -0.502157E-01 -0.140886E-01 -0.227807E-01 -0.158228E-01 -0.756552E-02 0.999914E-02 0.308852E+00 -0.507000E-01 -0.145420E-01 -0.224836E-01 -0.161265E-01 -0.757356E-02 0.100793E-01 0.318376E+00 -0.496831E-01 -0.146696E-01 -0.216893E-01 -0.159234E-01 -0.736902E-02 0.981892E-02 0.327900E+00 -0.488009E-01 -0.147234E-01 -0.209823E-01 -0.154410E-01 -0.717828E-02 0.950514E-02 0.338784E+00 -0.491896E-01 -0.151264E-01 -0.207538E-01 -0.154346E-01 -0.723578E-02 0.935578E-02 0.348308E+00 -0.504927E-01 -0.155819E-01 -0.212386E-01 -0.158714E-01 -0.748945E-02 0.966128E-02 0.359193E+00 -0.527223E-01 -0.162534E-01 -0.216363E-01 -0.169067E-01 -0.790419E-02 0.101350E-01 0.368717E+00 -0.547404E-01 -0.165129E-01 -0.225212E-01 -0.181329E-01 -0.839486E-02 0.108945E-01 0.379602E+00 -0.574408E-01 -0.168469E-01 -0.238648E-01 -0.194570E-01 -0.911324E-02 0.118516E-01 0.389126E+00 -0.586163E-01 -0.167754E-01 -0.245415E-01 -0.201542E-01 -0.964872E-02 0.124753E-01 0.398650E+00 -0.575403E-01 -0.162901E-01 -0.242285E-01 -0.201003E-01 -0.941281E-02 0.124348E-01 0.409535E+00 -0.556842E-01 -0.155826E-01 -0.234730E-01 -0.198014E-01 -0.901191E-02 0.122475E-01 0.419059E+00 -0.500062E-01 -0.138411E-01 -0.212459E-01 -0.180585E-01 -0.805263E-02 0.112284E-01 0.429943E+00 -0.444065E-01 -0.120906E-01 -0.189828E-01 -0.165791E-01 -0.706621E-02 0.102241E-01 0.439467E+00 -0.408916E-01 -0.112326E-01 -0.175961E-01 -0.152164E-01 -0.611100E-02 0.926310E-02 0.450352E+00 -0.384936E-01 -0.106746E-01 -0.167463E-01 -0.141174E-01 -0.537418E-02 0.854966E-02 0.459876E+00 -0.375838E-01 -0.106310E-01 -0.167093E-01 -0.131719E-01 -0.513384E-02 0.817713E-02 0.469400E+00 -0.380054E-01 -0.109886E-01 -0.171834E-01 -0.126729E-01 -0.528313E-02 0.809522E-02 0.480285E+00 -0.380704E-01 -0.112118E-01 -0.174820E-01 -0.121135E-01 -0.546070E-02 0.801397E-02 0.489809E+00 -0.377803E-01 -0.113835E-01 -0.173056E-01 -0.115819E-01 -0.548195E-02 0.783329E-02 #Vac0 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kk # I1 : 15 # ISPIN : 2 IELAST : 100 # E1,E2 : 0.48884 0.56237 EFERMI : 0.525600 EFCTR 1.000000 # FERMI : 0.52560 # TK = 100.0 Kelvin = 1.990 mRyd # ALAT : 6.57058 # INTERV X,Y,Z : 20 20 20 # NACLS : 70 -0.489809E+00 0.548632E-01 0.164942E-01 0.305510E-01 0.271266E-01 0.118836E-01 -0.311505E-01 -0.480285E+00 0.529544E-01 0.158293E-01 0.294313E-01 0.263527E-01 0.114942E-01 -0.301257E-01 -0.469400E+00 0.520146E-01 0.152191E-01 0.288039E-01 0.268441E-01 0.112688E-01 -0.302154E-01 -0.459876E+00 0.513767E-01 0.146790E-01 0.283118E-01 0.278342E-01 0.111145E-01 -0.305807E-01 -0.450352E+00 0.501781E-01 0.141595E-01 0.276787E-01 0.277942E-01 0.108336E-01 -0.303081E-01 -0.439467E+00 0.490920E-01 0.135695E-01 0.274414E-01 0.275728E-01 0.107764E-01 -0.302024E-01 -0.429943E+00 0.483438E-01 0.132414E-01 0.274483E-01 0.263775E-01 0.107151E-01 -0.293562E-01 -0.419059E+00 0.465148E-01 0.126566E-01 0.265483E-01 0.249846E-01 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0.459876E+00 0.375838E-01 0.106310E-01 0.167093E-01 0.131719E-01 0.513384E-02 -0.817713E-02 0.469400E+00 0.380054E-01 0.109886E-01 0.171834E-01 0.126729E-01 0.528313E-02 -0.809522E-02 0.480285E+00 0.380704E-01 0.112118E-01 0.174820E-01 0.121135E-01 0.546070E-02 -0.801397E-02 0.489809E+00 0.377803E-01 0.113835E-01 0.173056E-01 0.115819E-01 0.548195E-02 -0.783329E-02 #Vac0 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kk # I1 : 16 # ISPIN : 1 IELAST : 100 # E1,E2 : 0.48884 0.56237 EFERMI : 0.525600 EFCTR 1.000000 # FERMI : 0.52560 # TK = 100.0 Kelvin = 1.990 mRyd # ALAT : 6.57058 # INTERV X,Y,Z : 20 20 20 # NACLS : 70 -0.489809E+00 -0.410219E-01 -0.635296E-02 -0.144725E-01 -0.203957E-01 -0.119497E-01 0.120491E-01 -0.480285E+00 -0.398029E-01 -0.614876E-02 -0.138428E-01 -0.197792E-01 -0.116885E-01 0.116737E-01 -0.469400E+00 -0.386280E-01 -0.580782E-02 -0.133316E-01 -0.193562E-01 -0.115423E-01 0.114734E-01 -0.459876E+00 -0.376399E-01 -0.545429E-02 -0.130995E-01 -0.189079E-01 -0.115733E-01 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71 72 73 74 75 76 77 78 79 80 80 20.1569731 ALAT # ZAT 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52.00 0.00 51.00 0.00 52.00 0.00 51.00 0.00 52.00 0.00 # ZAT 52.00 0.00 51.00 0.00 52.00 0.00 51.00 0.00 52.00 0.00 52.00 0.00 51.00 0.00 52.00 0.00 51.00 0.00 52.00 0.00 # ZAT 52.00 0.00 51.00 0.00 52.00 0.00 51.00 0.00 52.00 0.00 52.00 0.00 51.00 0.00 52.00 0.00 51.00 0.00 52.00 0.00 # ZAT 52.00 0.00 51.00 0.00 52.00 0.00 51.00 0.00 52.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 # KAOEZ 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 # KAOEZ 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 # KAOEZ 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 # KAOEZ 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 92 1 1 0.0000000000000000000E+00 0.0000000000000000000E+00 0.0000000000000000000E+00 1 0.0 0.000000000E+00 -0.1921874899999997388E+00 -0.1109595048598805561E+00 0.5050000000000010036E-01 2 0.0 0.227592384E+00 0.1921875000000000111E+00 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-0.6452E-01, -0.2721E-03)( -0.4000E+01, -0.1433E-01)( #Vac0 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kk # I1 : 1 # ISPIN : 2 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( 0.2610E+00, 0.1719E-03)( 0.6218E+00, 0.3172E-03)( 0.8383E+00, 0.3343E-03)( 0.9705E+00, 0.3097E-03)( 0.5882E-01, -0.2819E-04)( 0.2750E+01, 0.1105E-02)( ( -0.1200E+01, 0.1703E-01)( 0.2610E+00, 0.8730E-03)( 0.6218E+00, 0.1611E-02)( 0.8383E+00, 0.1698E-02)( 0.9705E+00, 0.1573E-02)( 0.5882E-01, -0.1432E-03)( 0.2750E+01, 0.5612E-02)( ( -0.1200E+01, 0.3914E-01)( 0.2610E+00, 0.2006E-02)( 0.6217E+00, 0.3703E-02)( 0.8383E+00, 0.3903E-02)( 0.9705E+00, 0.3615E-02)( 0.5882E-01, -0.3292E-03)( 0.2750E+01, 0.1290E-01)( ( -0.1200E+01, 0.6588E-01)( 0.2609E+00, 0.3376E-02)( 0.6217E+00, 0.6232E-02)( 0.8383E+00, 0.6568E-02)( 0.9705E+00, 0.6084E-02)( 0.5881E-01, -0.5540E-03)( 0.2750E+01, 0.2171E-01)( ( -0.1200E+01, 0.9262E-01)( 0.2609E+00, 0.4744E-02)( 0.6216E+00, 0.8759E-02)( 0.8382E+00, 0.9231E-02)( 0.9704E+00, 0.8553E-02)( 0.5879E-01, -0.7790E-03)( 0.2750E+01, 0.3051E-01)( ( -0.1200E+01, 0.1147E+00)( 0.2608E+00, 0.5875E-02)( 0.6215E+00, 0.1085E-01)( 0.8381E+00, 0.1143E-01)( 0.9704E+00, 0.1059E-01)( 0.5878E-01, -0.9650E-03)( 0.2750E+01, 0.3778E-01)( ( -0.1200E+01, 0.1284E+00)( 0.2608E+00, 0.6573E-02)( 0.6214E+00, 0.1214E-01)( 0.8381E+00, 0.1279E-01)( 0.9703E+00, 0.1186E-01)( 0.5876E-01, -0.1080E-02)( 0.2749E+01, 0.4228E-01)( ( -0.1198E+01, 0.1318E+00)( 0.2608E+00, 0.6750E-02)( 0.6216E+00, 0.1246E-01)( 0.8382E+00, 0.1314E-01)( 0.9705E+00, 0.1217E-01)( 0.5875E-01, -0.1107E-02)( 0.2750E+01, 0.4341E-01)( ( -0.1191E+01, 0.1318E+00)( 0.2612E+00, 0.6777E-02)( 0.6222E+00, 0.1250E-01)( 0.8389E+00, 0.1317E-01)( 0.9711E+00, 0.1219E-01)( 0.5869E-01, -0.1100E-02)( 0.2752E+01, 0.4353E-01)( ( -0.1179E+01, 0.1318E+00)( 0.2618E+00, 0.6825E-02)( 0.6234E+00, 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0.4643E-01)( ( -0.9938E+00, 0.1318E+00)( 0.2719E+00, 0.7620E-02)( 0.6418E+00, 0.1370E-01)( 0.8593E+00, 0.1410E-01)( 0.9898E+00, 0.1279E-01)( 0.5718E-01, -0.9086E-03)( 0.2820E+01, 0.4730E-01)( ( -0.9464E+00, 0.1318E+00)( 0.2747E+00, 0.7850E-02)( 0.6468E+00, 0.1402E-01)( 0.8644E+00, 0.1435E-01)( 0.9945E+00, 0.1295E-01)( 0.5686E-01, -0.8613E-03)( 0.2837E+01, 0.4831E-01)( ( -0.8949E+00, 0.1318E+00)( 0.2778E+00, 0.8114E-02)( 0.6523E+00, 0.1439E-01)( 0.8701E+00, 0.1462E-01)( 0.9995E+00, 0.1313E-01)( 0.5653E-01, -0.8092E-03)( 0.2856E+01, 0.4945E-01)( ( -0.8397E+00, 0.1318E+00)( 0.2813E+00, 0.8416E-02)( 0.6584E+00, 0.1480E-01)( 0.8762E+00, 0.1494E-01)( 0.1005E+01, 0.1333E-01)( 0.5620E-01, -0.7522E-03)( 0.2877E+01, 0.5073E-01)( ( -0.7810E+00, 0.1318E+00)( 0.2851E+00, 0.8758E-02)( 0.6651E+00, 0.1526E-01)( 0.8830E+00, 0.1528E-01)( 0.1011E+01, 0.1355E-01)( 0.5588E-01, -0.6904E-03)( 0.2900E+01, 0.5216E-01)( ( -0.7193E+00, 0.1318E+00)( 0.2892E+00, 0.9145E-02)( 0.6723E+00, 0.1578E-01)( 0.8902E+00, 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0.1318E+00)( 0.3228E+00, 0.1274E-01)( 0.7281E+00, 0.2030E-01)( 0.9439E+00, 0.1887E-01)( 0.1064E+01, 0.1575E-01)( 0.5437E-01, -0.1055E-03)( 0.3113E+01, 0.6756E-01)( ( -0.2339E+00, 0.1318E+00)( 0.3299E+00, 0.1362E-01)( 0.7395E+00, 0.2135E-01)( 0.9544E+00, 0.1958E-01)( 0.1072E+01, 0.1616E-01)( 0.5434E-01, 0.3908E-05)( 0.3150E+01, 0.7071E-01)( ( -0.1620E+00, 0.1318E+00)( 0.3376E+00, 0.1461E-01)( 0.7513E+00, 0.2249E-01)( 0.9652E+00, 0.2033E-01)( 0.1081E+01, 0.1660E-01)( 0.5437E-01, 0.1213E-03)( 0.3190E+01, 0.7415E-01)( ( -0.9077E-01, 0.1318E+00)( 0.3457E+00, 0.1572E-01)( 0.7638E+00, 0.2374E-01)( 0.9764E+00, 0.2114E-01)( 0.1090E+01, 0.1706E-01)( 0.5446E-01, 0.2473E-03)( 0.3231E+01, 0.7791E-01)( ( -0.2059E-01, 0.1318E+00)( 0.3543E+00, 0.1696E-01)( 0.7767E+00, 0.2509E-01)( 0.9879E+00, 0.2200E-01)( 0.1099E+01, 0.1755E-01)( 0.5462E-01, 0.3826E-03)( 0.3273E+01, 0.8200E-01)( ( 0.4808E-01, 0.1318E+00)( 0.3633E+00, 0.1835E-01)( 0.7900E+00, 0.2657E-01)( 0.9995E+00, 0.2292E-01)( 0.1109E+01, 0.1806E-01)( 0.5485E-01, 0.5277E-03)( 0.3316E+01, 0.8643E-01)( ( 0.1148E+00, 0.1318E+00)( 0.3729E+00, 0.1990E-01)( 0.8038E+00, 0.2816E-01)( 0.1011E+01, 0.2389E-01)( 0.1118E+01, 0.1859E-01)( 0.5515E-01, 0.6829E-03)( 0.3361E+01, 0.9122E-01)( ( 0.1793E+00, 0.1318E+00)( 0.3828E+00, 0.2162E-01)( 0.8178E+00, 0.2988E-01)( 0.1023E+01, 0.2490E-01)( 0.1127E+01, 0.1913E-01)( 0.5551E-01, 0.8486E-03)( 0.3407E+01, 0.9638E-01)( ( 0.2410E+00, 0.1318E+00)( 0.3932E+00, 0.2352E-01)( 0.8321E+00, 0.3171E-01)( 0.1035E+01, 0.2596E-01)( 0.1136E+01, 0.1969E-01)( 0.5593E-01, 0.1025E-02)( 0.3453E+01, 0.1019E+00)( ( 0.2997E+00, 0.1318E+00)( 0.4039E+00, 0.2560E-01)( 0.8465E+00, 0.3366E-01)( 0.1047E+01, 0.2705E-01)( 0.1145E+01, 0.2025E-01)( 0.5642E-01, 0.1210E-02)( 0.3499E+01, 0.1078E+00)( ( 0.3550E+00, 0.1318E+00)( 0.4148E+00, 0.2788E-01)( 0.8608E+00, 0.3570E-01)( 0.1058E+01, 0.2817E-01)( 0.1154E+01, 0.2082E-01)( 0.5695E-01, 0.1405E-02)( 0.3545E+01, 0.1140E+00)( ( 0.4064E+00, 0.1318E+00)( 0.4259E+00, 0.3032E-01)( 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0.4000E+01, 0.1433E-01)( #Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kk # I1 : 2 # ISPIN : 1 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( -0.2611E+00, -0.1745E-03)( -0.6213E+00, -0.3227E-03)( -0.8377E+00, -0.3404E-03)( -0.9690E+00, -0.3145E-03)( -0.6286E-01, 0.3021E-04)( -0.2752E+01, -0.1122E-02)( ( -0.1200E+01, 0.1703E-01)( -0.2611E+00, -0.8860E-03)( -0.6213E+00, -0.1639E-02)( -0.8377E+00, -0.1729E-02)( -0.9690E+00, -0.1597E-02)( -0.6286E-01, 0.1534E-03)( -0.2752E+01, -0.5698E-02)( ( -0.1200E+01, 0.3914E-01)( -0.2610E+00, -0.2037E-02)( -0.6213E+00, -0.3767E-02)( -0.8377E+00, -0.3974E-02)( -0.9690E+00, -0.3672E-02)( -0.6286E-01, 0.3527E-03)( -0.2752E+01, -0.1310E-01)( ( -0.1200E+01, 0.6588E-01)( -0.2610E+00, -0.3427E-02)( -0.6213E+00, -0.6339E-02)( -0.8376E+00, -0.6687E-02)( -0.9689E+00, -0.6180E-02)( -0.6285E-01, 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0.1227E+01, 0.1345E-01)( 0.6935E-01, 0.2505E-02)( 0.4037E+01, 0.1064E+00)( ( 0.7499E+00, 0.4706E-01)( 0.5576E+00, 0.2602E-01)( 0.1017E+01, 0.2380E-01)( 0.1169E+01, 0.1505E-01)( 0.1228E+01, 0.9610E-02)( 0.6949E-01, 0.1800E-02)( 0.4040E+01, 0.7628E-01)( ( 0.7499E+00, 0.2823E-01)( 0.5589E+00, 0.1568E-01)( 0.1018E+01, 0.1431E-01)( 0.1169E+01, 0.9037E-02)( 0.1228E+01, 0.5768E-02)( 0.6958E-01, 0.1084E-02)( 0.4043E+01, 0.4588E-01)( ( 0.7499E+00, 0.9412E-02)( 0.5595E+00, 0.5241E-02)( 0.1018E+01, 0.4778E-02)( 0.1169E+01, 0.3017E-02)( 0.1228E+01, 0.1924E-02)( 0.6963E-01, 0.3606E-03)( 0.4044E+01, 0.1532E-01)( #Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kk # I1 : 3 # ISPIN : 1 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( -0.2713E+00, -0.1759E-03)( -0.6517E+00, -0.3236E-03)( -0.8861E+00, -0.3342E-03)( -0.1032E+01, 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0.1227E+01, 0.9557E-02)( 0.1291E+01, 0.5987E-02)( 0.1521E-01, 0.1929E-03)( 0.4180E+01, 0.4817E-01)( ( 0.7499E+00, 0.9412E-02)( 0.5825E+00, 0.5671E-02)( 0.1066E+01, 0.5166E-02)( 0.1227E+01, 0.3190E-02)( 0.1291E+01, 0.1997E-02)( 0.1521E-01, 0.6394E-04)( 0.4182E+01, 0.1609E-01)( #Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kk # I1 : 4 # ISPIN : 1 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( -0.2644E+00, -0.1720E-03)( -0.6321E+00, -0.3142E-03)( -0.8560E+00, -0.3232E-03)( -0.9946E+00, -0.2877E-03)( -0.2131E-01, 0.3566E-05)( -0.2769E+01, -0.1093E-02)( ( -0.1200E+01, 0.1703E-01)( -0.2644E+00, -0.8736E-03)( -0.6321E+00, -0.1595E-02)( -0.8560E+00, -0.1641E-02)( -0.9946E+00, -0.1461E-02)( -0.2131E-01, 0.1811E-04)( -0.2768E+01, -0.5553E-02)( ( -0.1200E+01, 0.3914E-01)( -0.2644E+00, -0.2008E-02)( -0.6321E+00, -0.3667E-02)( 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-0.5611E+00, -0.4903E-01)( -0.1027E+01, -0.4416E-01)( -0.1179E+01, -0.2701E-01)( -0.1241E+01, -0.1689E-01)( -0.2652E-01, -0.1193E-02)( -0.4035E+01, -0.1383E+00)( ( 0.7499E+00, 0.6588E-01)( -0.5640E+00, -0.3854E-01)( -0.1028E+01, -0.3449E-01)( -0.1180E+01, -0.2104E-01)( -0.1241E+01, -0.1315E-01)( -0.2658E-01, -0.9344E-03)( -0.4040E+01, -0.1082E+00)( ( 0.7499E+00, 0.4706E-01)( -0.5662E+00, -0.2776E-01)( -0.1029E+01, -0.2471E-01)( -0.1180E+01, -0.1505E-01)( -0.1242E+01, -0.9394E-02)( -0.2663E-01, -0.6710E-03)( -0.4044E+01, -0.7759E-01)( ( 0.7499E+00, 0.2823E-01)( -0.5677E+00, -0.1675E-01)( -0.1030E+01, -0.1486E-01)( -0.1181E+01, -0.9037E-02)( -0.1242E+01, -0.5639E-02)( -0.2666E-01, -0.4038E-03)( -0.4047E+01, -0.4669E-01)( ( 0.7499E+00, 0.9412E-02)( -0.5684E+00, -0.5602E-02)( -0.1030E+01, -0.4964E-02)( -0.1181E+01, -0.3017E-02)( -0.1242E+01, -0.1881E-02)( -0.2668E-01, -0.1343E-03)( -0.4048E+01, -0.1560E-01)( #Vac0 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kk # I1 : 4 # ISPIN : 2 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( 0.2644E+00, 0.1720E-03)( 0.6321E+00, 0.3142E-03)( 0.8560E+00, 0.3232E-03)( 0.9946E+00, 0.2877E-03)( 0.2131E-01, -0.3566E-05)( 0.2769E+01, 0.1093E-02)( ( -0.1200E+01, 0.1703E-01)( 0.2644E+00, 0.8736E-03)( 0.6321E+00, 0.1595E-02)( 0.8560E+00, 0.1641E-02)( 0.9946E+00, 0.1461E-02)( 0.2131E-01, -0.1811E-04)( 0.2768E+01, 0.5553E-02)( ( -0.1200E+01, 0.3914E-01)( 0.2644E+00, 0.2008E-02)( 0.6321E+00, 0.3667E-02)( 0.8560E+00, 0.3773E-02)( 0.9946E+00, 0.3358E-02)( 0.2131E-01, -0.4164E-04)( 0.2768E+01, 0.1277E-01)( ( -0.1200E+01, 0.6588E-01)( 0.2644E+00, 0.3379E-02)( 0.6320E+00, 0.6171E-02)( 0.8559E+00, 0.6350E-02)( 0.9946E+00, 0.5652E-02)( 0.2130E-01, -0.7010E-04)( 0.2768E+01, 0.2148E-01)( ( -0.1200E+01, 0.9262E-01)( 0.2643E+00, 0.4748E-02)( 0.6319E+00, 0.8673E-02)( 0.8558E+00, 0.8925E-02)( 0.9945E+00, 0.7945E-02)( 0.2130E-01, -0.9861E-04)( 0.2768E+01, 0.3019E-01)( ( -0.1200E+01, 0.1147E+00)( 0.2642E+00, 0.5879E-02)( 0.6318E+00, 0.1074E-01)( 0.8558E+00, 0.1105E-01)( 0.9945E+00, 0.9841E-02)( 0.2130E-01, -0.1222E-03)( 0.2768E+01, 0.3739E-01)( ( -0.1200E+01, 0.1284E+00)( 0.2642E+00, 0.6577E-02)( 0.6317E+00, 0.1202E-01)( 0.8557E+00, 0.1237E-01)( 0.9944E+00, 0.1101E-01)( 0.2129E-01, -0.1369E-03)( 0.2767E+01, 0.4184E-01)( ( -0.1198E+01, 0.1318E+00)( 0.2643E+00, 0.6755E-02)( 0.6319E+00, 0.1234E-01)( 0.8558E+00, 0.1270E-01)( 0.9946E+00, 0.1131E-01)( 0.2129E-01, -0.1401E-03)( 0.2768E+01, 0.4296E-01)( ( -0.1191E+01, 0.1318E+00)( 0.2646E+00, 0.6783E-02)( 0.6325E+00, 0.1238E-01)( 0.8565E+00, 0.1273E-01)( 0.9952E+00, 0.1133E-01)( 0.2128E-01, -0.1384E-03)( 0.2770E+01, 0.4309E-01)( ( -0.1179E+01, 0.1318E+00)( 0.2653E+00, 0.6833E-02)( 0.6337E+00, 0.1246E-01)( 0.8577E+00, 0.1279E-01)( 0.9962E+00, 0.1137E-01)( 0.2127E-01, -0.1354E-03)( 0.2774E+01, 0.4332E-01)( ( -0.1161E+01, 0.1318E+00)( 0.2662E+00, 0.6907E-02)( 0.6354E+00, 0.1256E-01)( 0.8595E+00, 0.1288E-01)( 0.9978E+00, 0.1143E-01)( 0.2125E-01, -0.1311E-03)( 0.2780E+01, 0.4365E-01)( ( -0.1138E+01, 0.1318E+00)( 0.2674E+00, 0.7004E-02)( 0.6377E+00, 0.1271E-01)( 0.8618E+00, 0.1299E-01)( 0.9998E+00, 0.1151E-01)( 0.2123E-01, -0.1254E-03)( 0.2788E+01, 0.4409E-01)( ( -0.1109E+01, 0.1318E+00)( 0.2690E+00, 0.7127E-02)( 0.6404E+00, 0.1289E-01)( 0.8646E+00, 0.1314E-01)( 0.1002E+01, 0.1161E-01)( 0.2120E-01, -0.1184E-03)( 0.2797E+01, 0.4464E-01)( ( -0.1075E+01, 0.1318E+00)( 0.2708E+00, 0.7276E-02)( 0.6437E+00, 0.1310E-01)( 0.8680E+00, 0.1331E-01)( 0.1005E+01, 0.1172E-01)( 0.2117E-01, -0.1100E-03)( 0.2809E+01, 0.4530E-01)( ( -0.1037E+01, 0.1318E+00)( 0.2729E+00, 0.7453E-02)( 0.6476E+00, 0.1336E-01)( 0.8719E+00, 0.1351E-01)( 0.1009E+01, 0.1186E-01)( 0.2114E-01, -0.1002E-03)( 0.2822E+01, 0.4608E-01)( ( -0.9938E+00, 0.1318E+00)( 0.2754E+00, 0.7661E-02)( 0.6520E+00, 0.1365E-01)( 0.8763E+00, 0.1375E-01)( 0.1013E+01, 0.1202E-01)( 0.2111E-01, -0.8891E-04)( 0.2837E+01, 0.4699E-01)( ( -0.9464E+00, 0.1318E+00)( 0.2782E+00, 0.7901E-02)( 0.6569E+00, 0.1399E-01)( 0.8813E+00, 0.1401E-01)( 0.1017E+01, 0.1220E-01)( 0.2108E-01, -0.7615E-04)( 0.2854E+01, 0.4803E-01)( ( -0.8949E+00, 0.1318E+00)( 0.2813E+00, 0.8177E-02)( 0.6625E+00, 0.1438E-01)( 0.8868E+00, 0.1431E-01)( 0.1022E+01, 0.1240E-01)( 0.2105E-01, -0.6185E-04)( 0.2873E+01, 0.4920E-01)( ( -0.8397E+00, 0.1318E+00)( 0.2848E+00, 0.8491E-02)( 0.6686E+00, 0.1482E-01)( 0.8929E+00, 0.1465E-01)( 0.1027E+01, 0.1262E-01)( 0.2103E-01, -0.4593E-04)( 0.2894E+01, 0.5053E-01)( ( -0.7810E+00, 0.1318E+00)( 0.2886E+00, 0.8849E-02)( 0.6752E+00, 0.1531E-01)( 0.8995E+00, 0.1502E-01)( 0.1033E+01, 0.1286E-01)( 0.2101E-01, -0.2831E-04)( 0.2917E+01, 0.5201E-01)( ( -0.7193E+00, 0.1318E+00)( 0.2928E+00, 0.9254E-02)( 0.6825E+00, 0.1586E-01)( 0.9066E+00, 0.1543E-01)( 0.1039E+01, 0.1313E-01)( 0.2100E-01, -0.8903E-05)( 0.2942E+01, 0.5367E-01)( ( -0.6548E+00, 0.1318E+00)( 0.2975E+00, 0.9711E-02)( 0.6904E+00, 0.1647E-01)( 0.9142E+00, 0.1589E-01)( 0.1045E+01, 0.1342E-01)( 0.2100E-01, 0.1242E-04)( 0.2968E+01, 0.5550E-01)( ( -0.5880E+00, 0.1318E+00)( 0.3025E+00, 0.1023E-01)( 0.6989E+00, 0.1715E-01)( 0.9224E+00, 0.1638E-01)( 0.1052E+01, 0.1374E-01)( 0.2101E-01, 0.3580E-04)( 0.2997E+01, 0.5753E-01)( ( -0.5194E+00, 0.1318E+00)( 0.3079E+00, 0.1081E-01)( 0.7080E+00, 0.1790E-01)( 0.9311E+00, 0.1693E-01)( 0.1059E+01, 0.1408E-01)( 0.2104E-01, 0.6140E-04)( 0.3027E+01, 0.5978E-01)( ( -0.4492E+00, 0.1318E+00)( 0.3138E+00, 0.1147E-01)( 0.7177E+00, 0.1874E-01)( 0.9402E+00, 0.1752E-01)( 0.1067E+01, 0.1445E-01)( 0.2108E-01, 0.8939E-04)( 0.3060E+01, 0.6226E-01)( ( -0.3779E+00, 0.1318E+00)( 0.3202E+00, 0.1221E-01)( 0.7280E+00, 0.1966E-01)( 0.9498E+00, 0.1816E-01)( 0.1075E+01, 0.1484E-01)( 0.2113E-01, 0.1200E-03)( 0.3094E+01, 0.6498E-01)( ( -0.3060E+00, 0.1318E+00)( 0.3270E+00, 0.1304E-01)( 0.7390E+00, 0.2067E-01)( 0.9599E+00, 0.1886E-01)( 0.1083E+01, 0.1525E-01)( 0.2121E-01, 0.1535E-03)( 0.3130E+01, 0.6797E-01)( ( -0.2339E+00, 0.1318E+00)( 0.3343E+00, 0.1398E-01)( 0.7505E+00, 0.2179E-01)( 0.9704E+00, 0.1960E-01)( 0.1091E+01, 0.1570E-01)( 0.2130E-01, 0.1900E-03)( 0.3168E+01, 0.7126E-01)( ( -0.1620E+00, 0.1318E+00)( 0.3421E+00, 0.1503E-01)( 0.7627E+00, 0.2301E-01)( 0.9813E+00, 0.2041E-01)( 0.1100E+01, 0.1617E-01)( 0.2141E-01, 0.2300E-03)( 0.3208E+01, 0.7485E-01)( ( -0.9077E-01, 0.1318E+00)( 0.3505E+00, 0.1622E-01)( 0.7754E+00, 0.2436E-01)( 0.9925E+00, 0.2127E-01)( 0.1109E+01, 0.1666E-01)( 0.2154E-01, 0.2737E-03)( 0.3249E+01, 0.7878E-01)( ( -0.2059E-01, 0.1318E+00)( 0.3593E+00, 0.1756E-01)( 0.7886E+00, 0.2583E-01)( 0.1004E+01, 0.2219E-01)( 0.1118E+01, 0.1718E-01)( 0.2170E-01, 0.3214E-03)( 0.3292E+01, 0.8307E-01)( ( 0.4808E-01, 0.1318E+00)( 0.3687E+00, 0.1906E-01)( 0.8024E+00, 0.2743E-01)( 0.1016E+01, 0.2317E-01)( 0.1127E+01, 0.1771E-01)( 0.2188E-01, 0.3734E-03)( 0.3336E+01, 0.8774E-01)( ( 0.1148E+00, 0.1318E+00)( 0.3786E+00, 0.2074E-01)( 0.8166E+00, 0.2917E-01)( 0.1028E+01, 0.2420E-01)( 0.1136E+01, 0.1827E-01)( 0.2207E-01, 0.4300E-03)( 0.3381E+01, 0.9281E-01)( ( 0.1793E+00, 0.1318E+00)( 0.3890E+00, 0.2262E-01)( 0.8312E+00, 0.3105E-01)( 0.1040E+01, 0.2528E-01)( 0.1145E+01, 0.1884E-01)( 0.2229E-01, 0.4916E-03)( 0.3427E+01, 0.9829E-01)( ( 0.2410E+00, 0.1318E+00)( 0.3999E+00, 0.2472E-01)( 0.8460E+00, 0.3307E-01)( 0.1052E+01, 0.2641E-01)( 0.1154E+01, 0.1942E-01)( 0.2253E-01, 0.5581E-03)( 0.3474E+01, 0.1042E+00)( ( 0.2997E+00, 0.1318E+00)( 0.4111E+00, 0.2705E-01)( 0.8610E+00, 0.3523E-01)( 0.1064E+01, 0.2758E-01)( 0.1163E+01, 0.2001E-01)( 0.2279E-01, 0.6297E-03)( 0.3522E+01, 0.1105E+00)( ( 0.3550E+00, 0.1318E+00)( 0.4227E+00, 0.2960E-01)( 0.8760E+00, 0.3751E-01)( 0.1075E+01, 0.2878E-01)( 0.1171E+01, 0.2060E-01)( 0.2306E-01, 0.7061E-03)( 0.3569E+01, 0.1172E+00)( ( 0.4064E+00, 0.1318E+00)( 0.4344E+00, 0.3238E-01)( 0.8909E+00, 0.3989E-01)( 0.1087E+01, 0.2999E-01)( 0.1180E+01, 0.2119E-01)( 0.2335E-01, 0.7869E-03)( 0.3615E+01, 0.1242E+00)( ( 0.4539E+00, 0.1318E+00)( 0.4461E+00, 0.3537E-01)( 0.9054E+00, 0.4235E-01)( 0.1098E+01, 0.3120E-01)( 0.1187E+01, 0.2175E-01)( 0.2363E-01, 0.8713E-03)( 0.3660E+01, 0.1315E+00)( ( 0.4969E+00, 0.1318E+00)( 0.4577E+00, 0.3851E-01)( 0.9194E+00, 0.4484E-01)( 0.1108E+01, 0.3239E-01)( 0.1194E+01, 0.2230E-01)( 0.2392E-01, 0.9579E-03)( 0.3703E+01, 0.1390E+00)( ( 0.5354E+00, 0.1318E+00)( 0.4689E+00, 0.4176E-01)( 0.9325E+00, 0.4731E-01)( 0.1118E+01, 0.3353E-01)( 0.1201E+01, 0.2281E-01)( 0.2420E-01, 0.1045E-02)( 0.3744E+01, 0.1465E+00)( ( 0.5690E+00, 0.1318E+00)( 0.4793E+00, 0.4500E-01)( 0.9446E+00, 0.4969E-01)( 0.1126E+01, 0.3460E-01)( 0.1207E+01, 0.2328E-01)( 0.2447E-01, 0.1130E-02)( 0.3781E+01, 0.1537E+00)( ( 0.5976E+00, 0.1318E+00)( 0.4888E+00, 0.4811E-01)( 0.9553E+00, 0.5189E-01)( 0.1134E+01, 0.3556E-01)( 0.1212E+01, 0.2370E-01)( 0.2471E-01, 0.1209E-02)( 0.3814E+01, 0.1605E+00)( ( 0.6209E+00, 0.1318E+00)( 0.4970E+00, 0.5094E-01)( 0.9644E+00, 0.5384E-01)( 0.1140E+01, 0.3638E-01)( 0.1216E+01, 0.2405E-01)( 0.2492E-01, 0.1280E-02)( 0.3842E+01, 0.1665E+00)( ( 0.6389E+00, 0.1318E+00)( 0.5037E+00, 0.5333E-01)( 0.9717E+00, 0.5543E-01)( 0.1145E+01, 0.3705E-01)( 0.1219E+01, 0.2433E-01)( 0.2509E-01, 0.1339E-02)( 0.3865E+01, 0.1715E+00)( ( 0.6514E+00, 0.1318E+00)( 0.5084E+00, 0.5510E-01)( 0.9768E+00, 0.5660E-01)( 0.1148E+01, 0.3753E-01)( 0.1222E+01, 0.2453E-01)( 0.2521E-01, 0.1382E-02)( 0.3881E+01, 0.1751E+00)( ( 0.6584E+00, 0.1318E+00)( 0.5112E+00, 0.5614E-01)( 0.9797E+00, 0.5727E-01)( 0.1150E+01, 0.3780E-01)( 0.1223E+01, 0.2464E-01)( 0.2528E-01, 0.1408E-02)( 0.3890E+01, 0.1773E+00)( ( 0.6635E+00, 0.1318E+00)( 0.5132E+00, 0.5691E-01)( 0.9819E+00, 0.5776E-01)( 0.1152E+01, 0.3800E-01)( 0.1224E+01, 0.2472E-01)( 0.2533E-01, 0.1426E-02)( 0.3896E+01, 0.1788E+00)( ( 0.6771E+00, 0.1318E+00)( 0.5187E+00, 0.5909E-01)( 0.9877E+00, 0.5915E-01)( 0.1156E+01, 0.3855E-01)( 0.1226E+01, 0.2494E-01)( 0.2547E-01, 0.1478E-02)( 0.3914E+01, 0.1832E+00)( ( 0.6984E+00, 0.1318E+00)( 0.5277E+00, 0.6278E-01)( 0.9971E+00, 0.6143E-01)( 0.1162E+01, 0.3945E-01)( 0.1230E+01, 0.2530E-01)( 0.2570E-01, 0.1565E-02)( 0.3943E+01, 0.1905E+00)( ( 0.7223E+00, 0.1318E+00)( 0.5383E+00, 0.6740E-01)( 0.1008E+01, 0.6419E-01)( 0.1169E+01, 0.4050E-01)( 0.1235E+01, 0.2572E-01)( 0.2597E-01, 0.1671E-02)( 0.3976E+01, 0.1995E+00)( ( 0.7425E+00, 0.1318E+00)( 0.5478E+00, 0.7181E-01)( 0.1018E+01, 0.6674E-01)( 0.1175E+01, 0.4144E-01)( 0.1239E+01, 0.2609E-01)( 0.2622E-01, 0.1771E-02)( 0.4006E+01, 0.2079E+00)( ( 0.7574E+00, 0.1318E+00)( 0.5551E+00, 0.7539E-01)( 0.1025E+01, 0.6874E-01)( 0.1180E+01, 0.4217E-01)( 0.1242E+01, 0.2636E-01)( 0.2640E-01, 0.1850E-02)( 0.4028E+01, 0.2145E+00)( ( 0.7499E+00, 0.1224E+00)( 0.5536E+00, 0.6886E-01)( 0.1022E+01, 0.6309E-01)( 0.1178E+01, 0.3886E-01)( 0.1241E+01, 0.2436E-01)( 0.2636E-01, 0.1690E-02)( 0.4021E+01, 0.1969E+00)( ( 0.7499E+00, 0.1035E+00)( 0.5576E+00, 0.5915E-01)( 0.1025E+01, 0.5370E-01)( 0.1179E+01, 0.3295E-01)( 0.1241E+01, 0.2063E-01)( 0.2644E-01, 0.1445E-02)( 0.4028E+01, 0.1679E+00)( ( 0.7499E+00, 0.8470E-01)( 0.5611E+00, 0.4903E-01)( 0.1027E+01, 0.4416E-01)( 0.1179E+01, 0.2701E-01)( 0.1241E+01, 0.1689E-01)( 0.2652E-01, 0.1193E-02)( 0.4035E+01, 0.1383E+00)( ( 0.7499E+00, 0.6588E-01)( 0.5640E+00, 0.3854E-01)( 0.1028E+01, 0.3449E-01)( 0.1180E+01, 0.2104E-01)( 0.1241E+01, 0.1315E-01)( 0.2658E-01, 0.9344E-03)( 0.4040E+01, 0.1082E+00)( ( 0.7499E+00, 0.4706E-01)( 0.5662E+00, 0.2776E-01)( 0.1029E+01, 0.2471E-01)( 0.1180E+01, 0.1505E-01)( 0.1242E+01, 0.9394E-02)( 0.2663E-01, 0.6710E-03)( 0.4044E+01, 0.7759E-01)( ( 0.7499E+00, 0.2823E-01)( 0.5677E+00, 0.1675E-01)( 0.1030E+01, 0.1486E-01)( 0.1181E+01, 0.9037E-02)( 0.1242E+01, 0.5639E-02)( 0.2666E-01, 0.4038E-03)( 0.4047E+01, 0.4669E-01)( ( 0.7499E+00, 0.9412E-02)( 0.5684E+00, 0.5602E-02)( 0.1030E+01, 0.4964E-02)( 0.1181E+01, 0.3017E-02)( 0.1242E+01, 0.1881E-02)( 0.2668E-01, 0.1343E-03)( 0.4048E+01, 0.1560E-01)( #Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kk # I1 : 5 # ISPIN : 1 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( -0.2616E+00, -0.1721E-03)( -0.6234E+00, -0.3145E-03)( -0.8432E+00, -0.3263E-03)( -0.9784E+00, -0.2933E-03)( -0.4402E-01, 0.9962E-05)( -0.2751E+01, -0.1096E-02)( ( -0.1200E+01, 0.1703E-01)( -0.2616E+00, -0.8740E-03)( -0.6234E+00, -0.1597E-02)( -0.8432E+00, -0.1657E-02)( -0.9784E+00, -0.1489E-02)( -0.4402E-01, 0.5060E-04)( -0.2751E+01, -0.5568E-02)( ( -0.1200E+01, 0.3914E-01)( -0.2616E+00, -0.2009E-02)( -0.6234E+00, -0.3672E-02)( -0.8432E+00, -0.3810E-02)( -0.9784E+00, -0.3424E-02)( -0.4402E-01, 0.1163E-03)( -0.2751E+01, -0.1280E-01)( ( -0.1200E+01, 0.6588E-01)( -0.2616E+00, -0.3380E-02)( -0.6233E+00, -0.6179E-02)( -0.8432E+00, -0.6411E-02)( -0.9783E+00, -0.5762E-02)( -0.4401E-01, 0.1958E-03)( -0.2750E+01, -0.2154E-01)( ( -0.1200E+01, 0.9262E-01)( -0.2615E+00, -0.4750E-02)( -0.6232E+00, -0.8684E-02)( -0.8431E+00, 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-0.1018E+01, -0.2447E-01)( -0.1169E+01, -0.1511E-01)( -0.1227E+01, -0.9437E-02)( -0.5488E-01, -0.1621E-02)( -0.4031E+01, -0.7835E-01)( ( 0.7499E+00, 0.2823E-01)( -0.5639E+00, -0.1673E-01)( -0.1018E+01, -0.1472E-01)( -0.1169E+01, -0.9073E-02)( -0.1227E+01, -0.5665E-02)( -0.5497E-01, -0.9802E-03)( -0.4034E+01, -0.4717E-01)( ( 0.7499E+00, 0.9412E-02)( -0.5647E+00, -0.5598E-02)( -0.1019E+01, -0.4918E-02)( -0.1169E+01, -0.3030E-02)( -0.1228E+01, -0.1890E-02)( -0.5502E-01, -0.3293E-03)( -0.4035E+01, -0.1576E-01)( #Vac0 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kk # I1 : 5 # ISPIN : 2 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( 0.2616E+00, 0.1721E-03)( 0.6234E+00, 0.3145E-03)( 0.8432E+00, 0.3263E-03)( 0.9784E+00, 0.2933E-03)( 0.4402E-01, -0.9962E-05)( 0.2751E+01, 0.1096E-02)( ( -0.1200E+01, 0.1703E-01)( 0.2616E+00, 0.8740E-03)( 0.6234E+00, 0.1597E-02)( 0.8432E+00, 0.1657E-02)( 0.9784E+00, 0.1489E-02)( 0.4402E-01, -0.5060E-04)( 0.2751E+01, 0.5568E-02)( ( -0.1200E+01, 0.3914E-01)( 0.2616E+00, 0.2009E-02)( 0.6234E+00, 0.3672E-02)( 0.8432E+00, 0.3810E-02)( 0.9784E+00, 0.3424E-02)( 0.4402E-01, -0.1163E-03)( 0.2751E+01, 0.1280E-01)( ( -0.1200E+01, 0.6588E-01)( 0.2616E+00, 0.3380E-02)( 0.6233E+00, 0.6179E-02)( 0.8432E+00, 0.6411E-02)( 0.9783E+00, 0.5762E-02)( 0.4401E-01, -0.1958E-03)( 0.2750E+01, 0.2154E-01)( ( -0.1200E+01, 0.9262E-01)( 0.2615E+00, 0.4750E-02)( 0.6232E+00, 0.8684E-02)( 0.8431E+00, 0.9012E-02)( 0.9783E+00, 0.8100E-02)( 0.4401E-01, -0.2754E-03)( 0.2750E+01, 0.3027E-01)( ( -0.1200E+01, 0.1147E+00)( 0.2614E+00, 0.5881E-02)( 0.6231E+00, 0.1075E-01)( 0.8430E+00, 0.1116E-01)( 0.9782E+00, 0.1003E-01)( 0.4400E-01, -0.3414E-03)( 0.2750E+01, 0.3749E-01)( ( -0.1200E+01, 0.1284E+00)( 0.2614E+00, 0.6580E-02)( 0.6230E+00, 0.1203E-01)( 0.8429E+00, 0.1249E-01)( 0.9782E+00, 0.1123E-01)( 0.4399E-01, -0.3822E-03)( 0.2750E+01, 0.4195E-01)( ( -0.1198E+01, 0.1318E+00)( 0.2615E+00, 0.6758E-02)( 0.6232E+00, 0.1236E-01)( 0.8431E+00, 0.1282E-01)( 0.9783E+00, 0.1153E-01)( 0.4398E-01, -0.3914E-03)( 0.2750E+01, 0.4307E-01)( ( -0.1191E+01, 0.1318E+00)( 0.2618E+00, 0.6785E-02)( 0.6238E+00, 0.1240E-01)( 0.8438E+00, 0.1286E-01)( 0.9789E+00, 0.1155E-01)( 0.4396E-01, -0.3878E-03)( 0.2752E+01, 0.4320E-01)( ( -0.1179E+01, 0.1318E+00)( 0.2625E+00, 0.6835E-02)( 0.6250E+00, 0.1247E-01)( 0.8450E+00, 0.1291E-01)( 0.9800E+00, 0.1159E-01)( 0.4393E-01, -0.3813E-03)( 0.2756E+01, 0.4342E-01)( ( -0.1161E+01, 0.1318E+00)( 0.2634E+00, 0.6908E-02)( 0.6267E+00, 0.1258E-01)( 0.8468E+00, 0.1300E-01)( 0.9816E+00, 0.1165E-01)( 0.4388E-01, -0.3719E-03)( 0.2762E+01, 0.4376E-01)( ( -0.1138E+01, 0.1318E+00)( 0.2646E+00, 0.7005E-02)( 0.6290E+00, 0.1272E-01)( 0.8491E+00, 0.1311E-01)( 0.9837E+00, 0.1172E-01)( 0.4381E-01, -0.3597E-03)( 0.2770E+01, 0.4420E-01)( ( -0.1109E+01, 0.1318E+00)( 0.2662E+00, 0.7127E-02)( 0.6317E+00, 0.1289E-01)( 0.8519E+00, 0.1325E-01)( 0.9862E+00, 0.1182E-01)( 0.4373E-01, -0.3444E-03)( 0.2780E+01, 0.4474E-01)( ( -0.1075E+01, 0.1318E+00)( 0.2680E+00, 0.7275E-02)( 0.6350E+00, 0.1310E-01)( 0.8553E+00, 0.1342E-01)( 0.9893E+00, 0.1193E-01)( 0.4365E-01, -0.3263E-03)( 0.2791E+01, 0.4540E-01)( ( -0.1037E+01, 0.1318E+00)( 0.2701E+00, 0.7450E-02)( 0.6389E+00, 0.1335E-01)( 0.8592E+00, 0.1362E-01)( 0.9928E+00, 0.1206E-01)( 0.4355E-01, -0.3050E-03)( 0.2805E+01, 0.4618E-01)( ( -0.9938E+00, 0.1318E+00)( 0.2726E+00, 0.7656E-02)( 0.6433E+00, 0.1365E-01)( 0.8637E+00, 0.1385E-01)( 0.9967E+00, 0.1222E-01)( 0.4346E-01, -0.2807E-03)( 0.2820E+01, 0.4709E-01)( ( -0.9464E+00, 0.1318E+00)( 0.2754E+00, 0.7894E-02)( 0.6482E+00, 0.1398E-01)( 0.8688E+00, 0.1411E-01)( 0.1001E+01, 0.1239E-01)( 0.4336E-01, -0.2531E-03)( 0.2837E+01, 0.4813E-01)( ( -0.8949E+00, 0.1318E+00)( 0.2785E+00, 0.8168E-02)( 0.6538E+00, 0.1436E-01)( 0.8743E+00, 0.1441E-01)( 0.1006E+01, 0.1259E-01)( 0.4327E-01, -0.2223E-03)( 0.2856E+01, 0.4930E-01)( ( -0.8397E+00, 0.1318E+00)( 0.2820E+00, 0.8480E-02)( 0.6598E+00, 0.1479E-01)( 0.8804E+00, 0.1474E-01)( 0.1011E+01, 0.1280E-01)( 0.4318E-01, -0.1879E-03)( 0.2877E+01, 0.5063E-01)( ( -0.7810E+00, 0.1318E+00)( 0.2858E+00, 0.8835E-02)( 0.6665E+00, 0.1528E-01)( 0.8870E+00, 0.1511E-01)( 0.1017E+01, 0.1304E-01)( 0.4310E-01, -0.1500E-03)( 0.2900E+01, 0.5211E-01)( ( -0.7193E+00, 0.1318E+00)( 0.2900E+00, 0.9237E-02)( 0.6738E+00, 0.1582E-01)( 0.8942E+00, 0.1551E-01)( 0.1023E+01, 0.1330E-01)( 0.4304E-01, -0.1081E-03)( 0.2924E+01, 0.5376E-01)( ( -0.6548E+00, 0.1318E+00)( 0.2946E+00, 0.9692E-02)( 0.6816E+00, 0.1642E-01)( 0.9019E+00, 0.1596E-01)( 0.1030E+01, 0.1359E-01)( 0.4300E-01, -0.6208E-04)( 0.2951E+01, 0.5560E-01)( ( -0.5880E+00, 0.1318E+00)( 0.2996E+00, 0.1020E-01)( 0.6901E+00, 0.1709E-01)( 0.9101E+00, 0.1645E-01)( 0.1037E+01, 0.1390E-01)( 0.4298E-01, -0.1160E-04)( 0.2980E+01, 0.5763E-01)( ( -0.5194E+00, 0.1318E+00)( 0.3051E+00, 0.1078E-01)( 0.6991E+00, 0.1783E-01)( 0.9188E+00, 0.1699E-01)( 0.1044E+01, 0.1423E-01)( 0.4298E-01, 0.4373E-04)( 0.3010E+01, 0.5988E-01)( ( -0.4492E+00, 0.1318E+00)( 0.3109E+00, 0.1144E-01)( 0.7088E+00, 0.1865E-01)( 0.9279E+00, 0.1758E-01)( 0.1052E+01, 0.1459E-01)( 0.4302E-01, 0.1044E-03)( 0.3042E+01, 0.6236E-01)( ( -0.3779E+00, 0.1318E+00)( 0.3173E+00, 0.1217E-01)( 0.7191E+00, 0.1956E-01)( 0.9376E+00, 0.1821E-01)( 0.1060E+01, 0.1498E-01)( 0.4309E-01, 0.1708E-03)( 0.3077E+01, 0.6509E-01)( ( -0.3060E+00, 0.1318E+00)( 0.3241E+00, 0.1300E-01)( 0.7300E+00, 0.2056E-01)( 0.9477E+00, 0.1890E-01)( 0.1068E+01, 0.1539E-01)( 0.4320E-01, 0.2437E-03)( 0.3113E+01, 0.6809E-01)( ( -0.2339E+00, 0.1318E+00)( 0.3314E+00, 0.1393E-01)( 0.7415E+00, 0.2166E-01)( 0.9582E+00, 0.1964E-01)( 0.1077E+01, 0.1583E-01)( 0.4335E-01, 0.3236E-03)( 0.3151E+01, 0.7139E-01)( ( -0.1620E+00, 0.1318E+00)( 0.3392E+00, 0.1498E-01)( 0.7535E+00, 0.2287E-01)( 0.9691E+00, 0.2044E-01)( 0.1085E+01, 0.1629E-01)( 0.4354E-01, 0.4114E-03)( 0.3191E+01, 0.7500E-01)( ( -0.9077E-01, 0.1318E+00)( 0.3475E+00, 0.1616E-01)( 0.7662E+00, 0.2420E-01)( 0.9803E+00, 0.2130E-01)( 0.1094E+01, 0.1678E-01)( 0.4379E-01, 0.5078E-03)( 0.3232E+01, 0.7895E-01)( ( -0.2059E-01, 0.1318E+00)( 0.3563E+00, 0.1749E-01)( 0.7793E+00, 0.2565E-01)( 0.9919E+00, 0.2222E-01)( 0.1103E+01, 0.1729E-01)( 0.4408E-01, 0.6136E-03)( 0.3275E+01, 0.8326E-01)( ( 0.4808E-01, 0.1318E+00)( 0.3657E+00, 0.1898E-01)( 0.7930E+00, 0.2723E-01)( 0.1004E+01, 0.2319E-01)( 0.1112E+01, 0.1782E-01)( 0.4442E-01, 0.7299E-03)( 0.3319E+01, 0.8795E-01)( ( 0.1148E+00, 0.1318E+00)( 0.3755E+00, 0.2066E-01)( 0.8071E+00, 0.2894E-01)( 0.1016E+01, 0.2422E-01)( 0.1122E+01, 0.1837E-01)( 0.4481E-01, 0.8575E-03)( 0.3365E+01, 0.9305E-01)( ( 0.1793E+00, 0.1318E+00)( 0.3859E+00, 0.2253E-01)( 0.8216E+00, 0.3080E-01)( 0.1028E+01, 0.2530E-01)( 0.1131E+01, 0.1894E-01)( 0.4525E-01, 0.9972E-03)( 0.3411E+01, 0.9857E-01)( ( 0.2410E+00, 0.1318E+00)( 0.3967E+00, 0.2462E-01)( 0.8363E+00, 0.3279E-01)( 0.1040E+01, 0.2643E-01)( 0.1140E+01, 0.1952E-01)( 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0.1018E+01, 0.2447E-01)( 0.1169E+01, 0.1511E-01)( 0.1227E+01, 0.9437E-02)( 0.5488E-01, 0.1621E-02)( 0.4031E+01, 0.7835E-01)( ( 0.7499E+00, 0.2823E-01)( 0.5639E+00, 0.1673E-01)( 0.1018E+01, 0.1472E-01)( 0.1169E+01, 0.9073E-02)( 0.1227E+01, 0.5665E-02)( 0.5497E-01, 0.9802E-03)( 0.4034E+01, 0.4717E-01)( ( 0.7499E+00, 0.9412E-02)( 0.5647E+00, 0.5598E-02)( 0.1019E+01, 0.4918E-02)( 0.1169E+01, 0.3030E-02)( 0.1228E+01, 0.1890E-02)( 0.5502E-01, 0.3293E-03)( 0.4035E+01, 0.1576E-01)( #Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kk # I1 : 6 # ISPIN : 1 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( -0.2645E+00, -0.1720E-03)( -0.6321E+00, -0.3142E-03)( -0.8560E+00, -0.3232E-03)( -0.9947E+00, -0.2877E-03)( -0.2133E-01, 0.3530E-05)( -0.2769E+01, -0.1094E-02)( ( -0.1200E+01, 0.1703E-01)( -0.2645E+00, -0.8737E-03)( -0.6321E+00, 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0.1035E+00)( -0.5578E+00, -0.5941E-01)( -0.1025E+01, -0.5387E-01)( -0.1179E+01, -0.3301E-01)( -0.1241E+01, -0.2065E-01)( -0.2661E-01, -0.1550E-02)( -0.4029E+01, -0.1685E+00)( ( 0.7499E+00, 0.8470E-01)( -0.5613E+00, -0.4928E-01)( -0.1027E+01, -0.4432E-01)( -0.1180E+01, -0.2706E-01)( -0.1241E+01, -0.1691E-01)( -0.2670E-01, -0.1288E-02)( -0.4036E+01, -0.1389E+00)( ( 0.7499E+00, 0.6588E-01)( -0.5643E+00, -0.3876E-01)( -0.1028E+01, -0.3462E-01)( -0.1180E+01, -0.2109E-01)( -0.1242E+01, -0.1316E-01)( -0.2678E-01, -0.1017E-02)( -0.4041E+01, -0.1086E+00)( ( 0.7499E+00, 0.4706E-01)( -0.5665E+00, -0.2794E-01)( -0.1030E+01, -0.2482E-01)( -0.1181E+01, -0.1508E-01)( -0.1242E+01, -0.9406E-02)( -0.2684E-01, -0.7379E-03)( -0.4045E+01, -0.7799E-01)( ( 0.7499E+00, 0.2823E-01)( -0.5681E+00, -0.1688E-01)( -0.1030E+01, -0.1494E-01)( -0.1181E+01, -0.9061E-02)( -0.1242E+01, -0.5647E-02)( -0.2688E-01, -0.4513E-03)( -0.4048E+01, -0.4697E-01)( ( 0.7499E+00, 0.9412E-02)( -0.5689E+00, -0.5655E-02)( -0.1031E+01, 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0.3027E-02)( 0.1242E+01, 0.1884E-02)( 0.2691E-01, 0.1549E-03)( 0.4049E+01, 0.1572E-01)( #Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kk # I1 : 7 # ISPIN : 1 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( -0.2714E+00, -0.1762E-03)( -0.6522E+00, -0.3243E-03)( -0.8866E+00, -0.3348E-03)( -0.1033E+01, -0.2974E-03)( -0.1095E-01, -0.1046E-05)( -0.2854E+01, -0.1134E-02)( ( -0.1200E+01, 0.1703E-01)( -0.2714E+00, -0.8947E-03)( -0.6522E+00, -0.1647E-02)( -0.8866E+00, -0.1700E-02)( -0.1033E+01, -0.1511E-02)( -0.1095E-01, -0.5311E-05)( -0.2854E+01, -0.5758E-02)( ( -0.1200E+01, 0.3914E-01)( -0.2714E+00, -0.2056E-02)( -0.6521E+00, -0.3786E-02)( -0.8866E+00, -0.3909E-02)( -0.1033E+01, -0.3472E-02)( -0.1095E-01, -0.1220E-04)( -0.2854E+01, -0.1324E-01)( ( -0.1200E+01, 0.6588E-01)( -0.2713E+00, -0.3460E-02)( -0.6521E+00, -0.6370E-02)( 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X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( 0.2714E+00, 0.1762E-03)( 0.6522E+00, 0.3243E-03)( 0.8866E+00, 0.3348E-03)( 0.1033E+01, 0.2974E-03)( 0.1095E-01, 0.1046E-05)( 0.2854E+01, 0.1134E-02)( ( -0.1200E+01, 0.1703E-01)( 0.2714E+00, 0.8947E-03)( 0.6522E+00, 0.1647E-02)( 0.8866E+00, 0.1700E-02)( 0.1033E+01, 0.1511E-02)( 0.1095E-01, 0.5311E-05)( 0.2854E+01, 0.5758E-02)( ( -0.1200E+01, 0.3914E-01)( 0.2714E+00, 0.2056E-02)( 0.6521E+00, 0.3786E-02)( 0.8866E+00, 0.3909E-02)( 0.1033E+01, 0.3472E-02)( 0.1095E-01, 0.1220E-04)( 0.2854E+01, 0.1324E-01)( ( -0.1200E+01, 0.6588E-01)( 0.2713E+00, 0.3460E-02)( 0.6521E+00, 0.6370E-02)( 0.8866E+00, 0.6578E-02)( 0.1033E+01, 0.5844E-02)( 0.1095E-01, 0.2051E-04)( 0.2854E+01, 0.2227E-01)( ( -0.1200E+01, 0.9262E-01)( 0.2713E+00, 0.4862E-02)( 0.6520E+00, 0.8953E-02)( 0.8865E+00, 0.9246E-02)( 0.1033E+01, 0.8214E-02)( 0.1094E-01, 0.2879E-04)( 0.2853E+01, 0.3130E-01)( ( -0.1200E+01, 0.1147E+00)( 0.2712E+00, 0.6021E-02)( 0.6519E+00, 0.1109E-01)( 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0.4185E+01, 0.1502E+00)( ( 0.7499E+00, 0.6588E-01)( 0.5833E+00, 0.4195E-01)( 0.1069E+01, 0.3795E-01)( 0.1229E+01, 0.2303E-01)( 0.1293E+01, 0.1422E-01)( 0.1629E-01, 0.8842E-03)( 0.4191E+01, 0.1180E+00)( ( 0.7499E+00, 0.4706E-01)( 0.5859E+00, 0.3047E-01)( 0.1071E+01, 0.2737E-01)( 0.1230E+01, 0.1653E-01)( 0.1293E+01, 0.1018E-01)( 0.1635E-01, 0.6782E-03)( 0.4196E+01, 0.8522E-01)( ( 0.7499E+00, 0.2823E-01)( 0.5879E+00, 0.1863E-01)( 0.1072E+01, 0.1663E-01)( 0.1230E+01, 0.9989E-02)( 0.1293E+01, 0.6129E-02)( 0.1642E-01, 0.4565E-03)( 0.4200E+01, 0.5184E-01)( ( 0.7499E+00, 0.9412E-02)( 0.5890E+00, 0.6414E-02)( 0.1072E+01, 0.5698E-02)( 0.1230E+01, 0.3391E-02)( 0.1294E+01, 0.2061E-02)( 0.1650E-01, 0.1965E-03)( 0.4202E+01, 0.1776E-01)( #Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kk # I1 : 8 # ISPIN : 1 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( 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0.7499E+00, 0.2823E-01)( -0.6115E+00, -0.3571E-01)( -0.1071E+01, -0.2923E-01)( -0.1203E+01, -0.1527E-01)( -0.1250E+01, -0.7835E-02)( -0.6915E-01, -0.1367E-01)( -0.4205E+01, -0.1017E+00)( ( 0.7499E+00, 0.9412E-02)( -0.6184E+00, -0.1601E-01)( -0.1076E+01, -0.1318E-01)( -0.1206E+01, -0.6612E-02)( -0.1251E+01, -0.3096E-02)( -0.7350E-01, -0.8181E-02)( -0.4225E+01, -0.4707E-01)( #Vac0 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kk # I1 : 8 # ISPIN : 2 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( 0.2656E+00, 0.1825E-03)( 0.6310E+00, 0.3346E-03)( 0.8490E+00, 0.3482E-03)( 0.9810E+00, 0.3170E-03)( 0.5902E-01, -0.2028E-04)( 0.2786E+01, 0.1162E-02)( ( -0.1200E+01, 0.1703E-01)( 0.2656E+00, 0.9266E-03)( 0.6310E+00, 0.1699E-02)( 0.8490E+00, 0.1769E-02)( 0.9810E+00, 0.1610E-02)( 0.5901E-01, -0.1030E-03)( 0.2786E+01, 0.5901E-02)( ( -0.1200E+01, 0.3914E-01)( 0.2656E+00, 0.2130E-02)( 0.6310E+00, 0.3906E-02)( 0.8490E+00, 0.4065E-02)( 0.9810E+00, 0.3701E-02)( 0.5901E-01, -0.2368E-03)( 0.2786E+01, 0.1356E-01)( ( -0.1200E+01, 0.6588E-01)( 0.2656E+00, 0.3583E-02)( 0.6309E+00, 0.6573E-02)( 0.8489E+00, 0.6841E-02)( 0.9810E+00, 0.6228E-02)( 0.5900E-01, -0.3986E-03)( 0.2785E+01, 0.2283E-01)( ( -0.1200E+01, 0.9262E-01)( 0.2655E+00, 0.5035E-02)( 0.6308E+00, 0.9238E-02)( 0.8488E+00, 0.9616E-02)( 0.9809E+00, 0.8754E-02)( 0.5898E-01, -0.5607E-03)( 0.2785E+01, 0.3208E-01)( ( -0.1200E+01, 0.1147E+00)( 0.2654E+00, 0.6235E-02)( 0.6307E+00, 0.1144E-01)( 0.8488E+00, 0.1191E-01)( 0.9809E+00, 0.1084E-01)( 0.5896E-01, -0.6950E-03)( 0.2785E+01, 0.3973E-01)( ( -0.1200E+01, 0.1284E+00)( 0.2654E+00, 0.6975E-02)( 0.6306E+00, 0.1280E-01)( 0.8487E+00, 0.1333E-01)( 0.9808E+00, 0.1213E-01)( 0.5895E-01, -0.7782E-03)( 0.2784E+01, 0.4446E-01)( ( -0.1198E+01, 0.1318E+00)( 0.2654E+00, 0.7164E-02)( 0.6308E+00, 0.1314E-01)( 0.8489E+00, 0.1368E-01)( 0.9810E+00, 0.1246E-01)( 0.5894E-01, -0.7969E-03)( 0.2785E+01, 0.4565E-01)( ( -0.1191E+01, 0.1318E+00)( 0.2658E+00, 0.7194E-02)( 0.6315E+00, 0.1319E-01)( 0.8496E+00, 0.1372E-01)( 0.9816E+00, 0.1248E-01)( 0.5889E-01, -0.7895E-03)( 0.2787E+01, 0.4579E-01)( ( -0.1179E+01, 0.1318E+00)( 0.2665E+00, 0.7248E-02)( 0.6327E+00, 0.1327E-01)( 0.8509E+00, 0.1378E-01)( 0.9828E+00, 0.1252E-01)( 0.5882E-01, -0.7763E-03)( 0.2792E+01, 0.4604E-01)( ( -0.1161E+01, 0.1318E+00)( 0.2675E+00, 0.7328E-02)( 0.6345E+00, 0.1338E-01)( 0.8528E+00, 0.1387E-01)( 0.9845E+00, 0.1258E-01)( 0.5871E-01, -0.7570E-03)( 0.2798E+01, 0.4640E-01)( ( -0.1138E+01, 0.1318E+00)( 0.2688E+00, 0.7434E-02)( 0.6369E+00, 0.1353E-01)( 0.8552E+00, 0.1399E-01)( 0.9868E+00, 0.1266E-01)( 0.5858E-01, -0.7318E-03)( 0.2806E+01, 0.4688E-01)( ( -0.1109E+01, 0.1318E+00)( 0.2704E+00, 0.7567E-02)( 0.6399E+00, 0.1373E-01)( 0.8583E+00, 0.1414E-01)( 0.9895E+00, 0.1275E-01)( 0.5843E-01, -0.7003E-03)( 0.2816E+01, 0.4748E-01)( ( -0.1075E+01, 0.1318E+00)( 0.2724E+00, 0.7729E-02)( 0.6434E+00, 0.1396E-01)( 0.8619E+00, 0.1432E-01)( 0.9928E+00, 0.1287E-01)( 0.5825E-01, -0.6626E-03)( 0.2829E+01, 0.4821E-01)( ( -0.1037E+01, 0.1318E+00)( 0.2746E+00, 0.7922E-02)( 0.6475E+00, 0.1423E-01)( 0.8661E+00, 0.1453E-01)( 0.9965E+00, 0.1301E-01)( 0.5806E-01, -0.6181E-03)( 0.2843E+01, 0.4907E-01)( ( -0.9938E+00, 0.1318E+00)( 0.2773E+00, 0.8149E-02)( 0.6522E+00, 0.1455E-01)( 0.8709E+00, 0.1478E-01)( 0.1001E+01, 0.1316E-01)( 0.5787E-01, -0.5667E-03)( 0.2859E+01, 0.5007E-01)( ( -0.9464E+00, 0.1318E+00)( 0.2802E+00, 0.8412E-02)( 0.6575E+00, 0.1492E-01)( 0.8762E+00, 0.1506E-01)( 0.1006E+01, 0.1334E-01)( 0.5767E-01, -0.5078E-03)( 0.2877E+01, 0.5122E-01)( ( -0.8949E+00, 0.1318E+00)( 0.2835E+00, 0.8716E-02)( 0.6634E+00, 0.1534E-01)( 0.8822E+00, 0.1537E-01)( 0.1011E+01, 0.1355E-01)( 0.5748E-01, -0.4407E-03)( 0.2897E+01, 0.5254E-01)( ( -0.8397E+00, 0.1318E+00)( 0.2873E+00, 0.9064E-02)( 0.6699E+00, 0.1582E-01)( 0.8887E+00, 0.1573E-01)( 0.1017E+01, 0.1377E-01)( 0.5731E-01, -0.3644E-03)( 0.2920E+01, 0.5402E-01)( ( -0.7810E+00, 0.1318E+00)( 0.2914E+00, 0.9461E-02)( 0.6770E+00, 0.1636E-01)( 0.8958E+00, 0.1613E-01)( 0.1023E+01, 0.1402E-01)( 0.5716E-01, -0.2773E-03)( 0.2944E+01, 0.5570E-01)( ( -0.7193E+00, 0.1318E+00)( 0.2959E+00, 0.9914E-02)( 0.6848E+00, 0.1697E-01)( 0.9034E+00, 0.1658E-01)( 0.1029E+01, 0.1430E-01)( 0.5705E-01, -0.1776E-03)( 0.2970E+01, 0.5758E-01)( ( -0.6548E+00, 0.1318E+00)( 0.3008E+00, 0.1043E-01)( 0.6932E+00, 0.1765E-01)( 0.9116E+00, 0.1707E-01)( 0.1036E+01, 0.1460E-01)( 0.5698E-01, -0.6199E-04)( 0.2999E+01, 0.5970E-01)( ( -0.5880E+00, 0.1318E+00)( 0.3062E+00, 0.1102E-01)( 0.7023E+00, 0.1841E-01)( 0.9204E+00, 0.1762E-01)( 0.1044E+01, 0.1494E-01)( 0.5697E-01, 0.7437E-04)( 0.3030E+01, 0.6207E-01)( ( -0.5194E+00, 0.1318E+00)( 0.3121E+00, 0.1169E-01)( 0.7121E+00, 0.1927E-01)( 0.9297E+00, 0.1823E-01)( 0.1052E+01, 0.1530E-01)( 0.5703E-01, 0.2397E-03)( 0.3063E+01, 0.6473E-01)( ( -0.4492E+00, 0.1318E+00)( 0.3184E+00, 0.1245E-01)( 0.7225E+00, 0.2024E-01)( 0.9395E+00, 0.1890E-01)( 0.1060E+01, 0.1570E-01)( 0.5717E-01, 0.4487E-03)( 0.3098E+01, 0.6774E-01)( ( -0.3779E+00, 0.1318E+00)( 0.3253E+00, 0.1334E-01)( 0.7337E+00, 0.2134E-01)( 0.9499E+00, 0.1965E-01)( 0.1069E+01, 0.1613E-01)( 0.5741E-01, 0.7296E-03)( 0.3135E+01, 0.7118E-01)( ( -0.3060E+00, 0.1318E+00)( 0.3328E+00, 0.1437E-01)( 0.7455E+00, 0.2260E-01)( 0.9608E+00, 0.2049E-01)( 0.1077E+01, 0.1661E-01)( 0.5774E-01, 0.1136E-02)( 0.3174E+01, 0.7519E-01)( ( -0.2339E+00, 0.1318E+00)( 0.3407E+00, 0.1557E-01)( 0.7580E+00, 0.2406E-01)( 0.9721E+00, 0.2144E-01)( 0.1087E+01, 0.1714E-01)( 0.5808E-01, 0.1724E-02)( 0.3215E+01, 0.7993E-01)( ( -0.1620E+00, 0.1318E+00)( 0.3492E+00, 0.1696E-01)( 0.7711E+00, 0.2569E-01)( 0.9837E+00, 0.2248E-01)( 0.1096E+01, 0.1770E-01)( 0.5824E-01, 0.2406E-02)( 0.3258E+01, 0.8523E-01)( ( -0.9077E-01, 0.1318E+00)( 0.3583E+00, 0.1845E-01)( 0.7847E+00, 0.2737E-01)( 0.9958E+00, 0.2353E-01)( 0.1106E+01, 0.1827E-01)( 0.5829E-01, 0.2859E-02)( 0.3303E+01, 0.9048E-01)( ( -0.2059E-01, 0.1318E+00)( 0.3680E+00, 0.2008E-01)( 0.7991E+00, 0.2913E-01)( 0.1008E+01, 0.2460E-01)( 0.1115E+01, 0.1884E-01)( 0.5865E-01, 0.3111E-02)( 0.3349E+01, 0.9577E-01)( ( 0.4808E-01, 0.1318E+00)( 0.3784E+00, 0.2199E-01)( 0.8142E+00, 0.3115E-01)( 0.1021E+01, 0.2579E-01)( 0.1125E+01, 0.1946E-01)( 0.5926E-01, 0.3543E-02)( 0.3398E+01, 0.1019E+00)( ( 0.1148E+00, 0.1318E+00)( 0.3895E+00, 0.2417E-01)( 0.8297E+00, 0.3337E-01)( 0.1034E+01, 0.2707E-01)( 0.1135E+01, 0.2010E-01)( 0.5995E-01, 0.4010E-02)( 0.3448E+01, 0.1087E+00)( ( 0.1793E+00, 0.1318E+00)( 0.4012E+00, 0.2665E-01)( 0.8459E+00, 0.3580E-01)( 0.1047E+01, 0.2842E-01)( 0.1145E+01, 0.2077E-01)( 0.6094E-01, 0.4494E-02)( 0.3500E+01, 0.1161E+00)( ( 0.2410E+00, 0.1318E+00)( 0.4136E+00, 0.2958E-01)( 0.8626E+00, 0.3860E-01)( 0.1060E+01, 0.2993E-01)( 0.1155E+01, 0.2150E-01)( 0.6230E-01, 0.5282E-02)( 0.3553E+01, 0.1249E+00)( ( 0.2997E+00, 0.1318E+00)( 0.4266E+00, 0.3312E-01)( 0.8796E+00, 0.4192E-01)( 0.1074E+01, 0.3168E-01)( 0.1164E+01, 0.2230E-01)( 0.6383E-01, 0.6635E-02)( 0.3608E+01, 0.1357E+00)( ( 0.3550E+00, 0.1318E+00)( 0.4399E+00, 0.3737E-01)( 0.8965E+00, 0.4583E-01)( 0.1087E+01, 0.3368E-01)( 0.1173E+01, 0.2318E-01)( 0.6518E-01, 0.8645E-02)( 0.3662E+01, 0.1487E+00)( ( 0.4064E+00, 0.1318E+00)( 0.4531E+00, 0.4229E-01)( 0.9130E+00, 0.5023E-01)( 0.1099E+01, 0.3586E-01)( 0.1182E+01, 0.2411E-01)( 0.6592E-01, 0.1117E-01)( 0.3713E+01, 0.1637E+00)( ( 0.4539E+00, 0.1318E+00)( 0.4659E+00, 0.4762E-01)( 0.9286E+00, 0.5481E-01)( 0.1111E+01, 0.3805E-01)( 0.1190E+01, 0.2502E-01)( 0.6577E-01, 0.1372E-01)( 0.3761E+01, 0.1792E+00)( ( 0.4969E+00, 0.1318E+00)( 0.4780E+00, 0.5293E-01)( 0.9431E+00, 0.5913E-01)( 0.1122E+01, 0.4006E-01)( 0.1198E+01, 0.2585E-01)( 0.6490E-01, 0.1569E-01)( 0.3806E+01, 0.1937E+00)( ( 0.5354E+00, 0.1318E+00)( 0.4896E+00, 0.5798E-01)( 0.9566E+00, 0.6298E-01)( 0.1132E+01, 0.4179E-01)( 0.1205E+01, 0.2656E-01)( 0.6388E-01, 0.1686E-01)( 0.3847E+01, 0.2062E+00)( ( 0.5690E+00, 0.1318E+00)( 0.5005E+00, 0.6272E-01)( 0.9692E+00, 0.6639E-01)( 0.1141E+01, 0.4329E-01)( 0.1211E+01, 0.2717E-01)( 0.6308E-01, 0.1745E-01)( 0.3885E+01, 0.2170E+00)( ( 0.5976E+00, 0.1318E+00)( 0.5106E+00, 0.6716E-01)( 0.9805E+00, 0.6942E-01)( 0.1149E+01, 0.4457E-01)( 0.1217E+01, 0.2769E-01)( 0.6260E-01, 0.1775E-01)( 0.3919E+01, 0.2266E+00)( ( 0.6209E+00, 0.1318E+00)( 0.5194E+00, 0.7116E-01)( 0.9902E+00, 0.7206E-01)( 0.1155E+01, 0.4566E-01)( 0.1221E+01, 0.2813E-01)( 0.6236E-01, 0.1792E-01)( 0.3948E+01, 0.2349E+00)( ( 0.6389E+00, 0.1318E+00)( 0.5265E+00, 0.7454E-01)( 0.9979E+00, 0.7422E-01)( 0.1161E+01, 0.4654E-01)( 0.1225E+01, 0.2847E-01)( 0.6226E-01, 0.1803E-01)( 0.3972E+01, 0.2418E+00)( ( 0.6514E+00, 0.1318E+00)( 0.5317E+00, 0.7707E-01)( 0.1004E+01, 0.7580E-01)( 0.1164E+01, 0.4717E-01)( 0.1227E+01, 0.2872E-01)( 0.6225E-01, 0.1811E-01)( 0.3989E+01, 0.2469E+00)( ( 0.6584E+00, 0.1318E+00)( 0.5347E+00, 0.7855E-01)( 0.1007E+01, 0.7672E-01)( 0.1167E+01, 0.4753E-01)( 0.1229E+01, 0.2886E-01)( 0.6226E-01, 0.1815E-01)( 0.3999E+01, 0.2498E+00)( ( 0.6635E+00, 0.1318E+00)( 0.5368E+00, 0.7965E-01)( 0.1009E+01, 0.7740E-01)( 0.1168E+01, 0.4779E-01)( 0.1230E+01, 0.2896E-01)( 0.6227E-01, 0.1819E-01)( 0.4006E+01, 0.2520E+00)( ( 0.6771E+00, 0.1318E+00)( 0.5429E+00, 0.8280E-01)( 0.1015E+01, 0.7932E-01)( 0.1172E+01, 0.4854E-01)( 0.1232E+01, 0.2924E-01)( 0.6235E-01, 0.1830E-01)( 0.4026E+01, 0.2582E+00)( ( 0.6984E+00, 0.1318E+00)( 0.5527E+00, 0.8818E-01)( 0.1026E+01, 0.8254E-01)( 0.1179E+01, 0.4976E-01)( 0.1237E+01, 0.2970E-01)( 0.6255E-01, 0.1852E-01)( 0.4057E+01, 0.2687E+00)( ( 0.7223E+00, 0.1318E+00)( 0.5643E+00, 0.9506E-01)( 0.1038E+01, 0.8656E-01)( 0.1187E+01, 0.5127E-01)( 0.1242E+01, 0.3025E-01)( 0.6287E-01, 0.1889E-01)( 0.4094E+01, 0.2820E+00)( ( 0.7425E+00, 0.1318E+00)( 0.5747E+00, 0.1017E+00)( 0.1048E+01, 0.9036E-01)( 0.1194E+01, 0.5267E-01)( 0.1246E+01, 0.3076E-01)( 0.6318E-01, 0.1933E-01)( 0.4126E+01, 0.2948E+00)( ( 0.7574E+00, 0.1318E+00)( 0.5826E+00, 0.1071E+00)( 0.1056E+01, 0.9340E-01)( 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0.2823E-01)( 0.6115E+00, 0.3571E-01)( 0.1071E+01, 0.2923E-01)( 0.1203E+01, 0.1527E-01)( 0.1250E+01, 0.7835E-02)( 0.6915E-01, 0.1367E-01)( 0.4205E+01, 0.1017E+00)( ( 0.7499E+00, 0.9412E-02)( 0.6184E+00, 0.1601E-01)( 0.1076E+01, 0.1318E-01)( 0.1206E+01, 0.6612E-02)( 0.1251E+01, 0.3096E-02)( 0.7350E-01, 0.8181E-02)( 0.4225E+01, 0.4707E-01)( #Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kk # I1 : 9 # ISPIN : 1 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( -0.2677E+00, -0.1852E-03)( -0.6361E+00, -0.3396E-03)( -0.8548E+00, -0.3519E-03)( -0.9868E+00, -0.3195E-03)( -0.5275E-01, 0.2161E-04)( -0.2798E+01, -0.1175E-02)( ( -0.1200E+01, 0.1703E-01)( -0.2677E+00, -0.9406E-03)( -0.6361E+00, -0.1725E-02)( -0.8548E+00, -0.1787E-02)( -0.9868E+00, -0.1623E-02)( -0.5275E-01, 0.1098E-03)( -0.2798E+01, -0.5965E-02)( ( -0.1200E+01, 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Vosko,Wilk,Nusair #serial: kk # I1 : 9 # ISPIN : 2 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( 0.2677E+00, 0.1852E-03)( 0.6361E+00, 0.3396E-03)( 0.8548E+00, 0.3519E-03)( 0.9868E+00, 0.3195E-03)( 0.5275E-01, -0.2161E-04)( 0.2798E+01, 0.1175E-02)( ( -0.1200E+01, 0.1703E-01)( 0.2677E+00, 0.9406E-03)( 0.6361E+00, 0.1725E-02)( 0.8548E+00, 0.1787E-02)( 0.9868E+00, 0.1623E-02)( 0.5275E-01, -0.1098E-03)( 0.2798E+01, 0.5965E-02)( ( -0.1200E+01, 0.3914E-01)( 0.2676E+00, 0.2162E-02)( 0.6360E+00, 0.3964E-02)( 0.8548E+00, 0.4108E-02)( 0.9868E+00, 0.3730E-02)( 0.5274E-01, -0.2524E-03)( 0.2798E+01, 0.1371E-01)( ( -0.1200E+01, 0.6588E-01)( 0.2676E+00, 0.3637E-02)( 0.6360E+00, 0.6670E-02)( 0.8547E+00, 0.6913E-02)( 0.9868E+00, 0.6277E-02)( 0.5273E-01, -0.4249E-03)( 0.2798E+01, 0.2307E-01)( ( -0.1200E+01, 0.9262E-01)( 0.2675E+00, 0.5111E-02)( 0.6358E+00, 0.9375E-02)( 0.8546E+00, 0.9716E-02)( 0.9867E+00, 0.8823E-02)( 0.5272E-01, -0.5976E-03)( 0.2797E+01, 0.3243E-01)( ( -0.1200E+01, 0.1147E+00)( 0.2674E+00, 0.6329E-02)( 0.6357E+00, 0.1161E-01)( 0.8546E+00, 0.1203E-01)( 0.9867E+00, 0.1093E-01)( 0.5270E-01, -0.7406E-03)( 0.2797E+01, 0.4016E-01)( ( -0.1200E+01, 0.1284E+00)( 0.2674E+00, 0.7080E-02)( 0.6357E+00, 0.1299E-01)( 0.8545E+00, 0.1347E-01)( 0.9866E+00, 0.1223E-01)( 0.5269E-01, -0.8292E-03)( 0.2797E+01, 0.4494E-01)( ( -0.1198E+01, 0.1318E+00)( 0.2675E+00, 0.7272E-02)( 0.6358E+00, 0.1334E-01)( 0.8546E+00, 0.1383E-01)( 0.9868E+00, 0.1255E-01)( 0.5267E-01, -0.8493E-03)( 0.2797E+01, 0.4614E-01)( ( -0.1191E+01, 0.1318E+00)( 0.2678E+00, 0.7303E-02)( 0.6365E+00, 0.1338E-01)( 0.8554E+00, 0.1386E-01)( 0.9874E+00, 0.1258E-01)( 0.5263E-01, -0.8422E-03)( 0.2800E+01, 0.4628E-01)( ( -0.1179E+01, 0.1318E+00)( 0.2685E+00, 0.7359E-02)( 0.6378E+00, 0.1347E-01)( 0.8567E+00, 0.1392E-01)( 0.9886E+00, 0.1262E-01)( 0.5255E-01, -0.8296E-03)( 0.2804E+01, 0.4654E-01)( ( -0.1161E+01, 0.1318E+00)( 0.2695E+00, 0.7441E-02)( 0.6396E+00, 0.1358E-01)( 0.8586E+00, 0.1402E-01)( 0.9903E+00, 0.1268E-01)( 0.5244E-01, -0.8113E-03)( 0.2811E+01, 0.4691E-01)( ( -0.1138E+01, 0.1318E+00)( 0.2709E+00, 0.7550E-02)( 0.6420E+00, 0.1374E-01)( 0.8611E+00, 0.1414E-01)( 0.9926E+00, 0.1276E-01)( 0.5229E-01, -0.7873E-03)( 0.2819E+01, 0.4740E-01)( ( -0.1109E+01, 0.1318E+00)( 0.2725E+00, 0.7687E-02)( 0.6450E+00, 0.1394E-01)( 0.8642E+00, 0.1429E-01)( 0.9954E+00, 0.1286E-01)( 0.5212E-01, -0.7575E-03)( 0.2829E+01, 0.4802E-01)( ( -0.1075E+01, 0.1318E+00)( 0.2745E+00, 0.7854E-02)( 0.6486E+00, 0.1418E-01)( 0.8678E+00, 0.1448E-01)( 0.9987E+00, 0.1298E-01)( 0.5194E-01, -0.7217E-03)( 0.2842E+01, 0.4876E-01)( ( -0.1037E+01, 0.1318E+00)( 0.2768E+00, 0.8053E-02)( 0.6528E+00, 0.1446E-01)( 0.8721E+00, 0.1469E-01)( 0.1002E+01, 0.1311E-01)( 0.5173E-01, -0.6798E-03)( 0.2856E+01, 0.4964E-01)( ( -0.9938E+00, 0.1318E+00)( 0.2795E+00, 0.8287E-02)( 0.6575E+00, 0.1479E-01)( 0.8769E+00, 0.1495E-01)( 0.1007E+01, 0.1328E-01)( 0.5151E-01, -0.6316E-03)( 0.2872E+01, 0.5067E-01)( ( -0.9464E+00, 0.1318E+00)( 0.2825E+00, 0.8559E-02)( 0.6629E+00, 0.1517E-01)( 0.8823E+00, 0.1523E-01)( 0.1012E+01, 0.1346E-01)( 0.5129E-01, -0.5765E-03)( 0.2891E+01, 0.5185E-01)( ( -0.8949E+00, 0.1318E+00)( 0.2859E+00, 0.8872E-02)( 0.6689E+00, 0.1561E-01)( 0.8883E+00, 0.1556E-01)( 0.1017E+01, 0.1367E-01)( 0.5108E-01, -0.5140E-03)( 0.2911E+01, 0.5319E-01)( ( -0.8397E+00, 0.1318E+00)( 0.2896E+00, 0.9232E-02)( 0.6755E+00, 0.1610E-01)( 0.8949E+00, 0.1593E-01)( 0.1023E+01, 0.1390E-01)( 0.5087E-01, -0.4434E-03)( 0.2934E+01, 0.5472E-01)( ( -0.7810E+00, 0.1318E+00)( 0.2938E+00, 0.9643E-02)( 0.6828E+00, 0.1666E-01)( 0.9021E+00, 0.1634E-01)( 0.1029E+01, 0.1415E-01)( 0.5069E-01, -0.3635E-03)( 0.2958E+01, 0.5643E-01)( ( -0.7193E+00, 0.1318E+00)( 0.2984E+00, 0.1011E-01)( 0.6907E+00, 0.1729E-01)( 0.9098E+00, 0.1680E-01)( 0.1036E+01, 0.1443E-01)( 0.5054E-01, -0.2726E-03)( 0.2985E+01, 0.5836E-01)( ( -0.6548E+00, 0.1318E+00)( 0.3034E+00, 0.1065E-01)( 0.6993E+00, 0.1800E-01)( 0.9181E+00, 0.1730E-01)( 0.1043E+01, 0.1474E-01)( 0.5042E-01, -0.1684E-03)( 0.3014E+01, 0.6053E-01)( ( -0.5880E+00, 0.1318E+00)( 0.3090E+00, 0.1126E-01)( 0.7086E+00, 0.1880E-01)( 0.9270E+00, 0.1786E-01)( 0.1050E+01, 0.1508E-01)( 0.5035E-01, -0.4712E-04)( 0.3045E+01, 0.6296E-01)( ( -0.5194E+00, 0.1318E+00)( 0.3149E+00, 0.1196E-01)( 0.7186E+00, 0.1969E-01)( 0.9365E+00, 0.1849E-01)( 0.1058E+01, 0.1545E-01)( 0.5035E-01, 0.9758E-04)( 0.3078E+01, 0.6568E-01)( ( -0.4492E+00, 0.1318E+00)( 0.3215E+00, 0.1276E-01)( 0.7292E+00, 0.2070E-01)( 0.9465E+00, 0.1917E-01)( 0.1066E+01, 0.1586E-01)( 0.5042E-01, 0.2768E-03)( 0.3114E+01, 0.6876E-01)( ( -0.3779E+00, 0.1318E+00)( 0.3285E+00, 0.1368E-01)( 0.7406E+00, 0.2184E-01)( 0.9570E+00, 0.1993E-01)( 0.1075E+01, 0.1629E-01)( 0.5057E-01, 0.5117E-03)( 0.3152E+01, 0.7226E-01)( ( -0.3060E+00, 0.1318E+00)( 0.3361E+00, 0.1476E-01)( 0.7528E+00, 0.2315E-01)( 0.9680E+00, 0.2078E-01)( 0.1084E+01, 0.1677E-01)( 0.5080E-01, 0.8404E-03)( 0.3192E+01, 0.7630E-01)( ( -0.2339E+00, 0.1318E+00)( 0.3443E+00, 0.1601E-01)( 0.7656E+00, 0.2465E-01)( 0.9795E+00, 0.2174E-01)( 0.1093E+01, 0.1730E-01)( 0.5104E-01, 0.1294E-02)( 0.3234E+01, 0.8100E-01)( ( -0.1620E+00, 0.1318E+00)( 0.3531E+00, 0.1743E-01)( 0.7790E+00, 0.2632E-01)( 0.9914E+00, 0.2279E-01)( 0.1103E+01, 0.1787E-01)( 0.5120E-01, 0.1781E-02)( 0.3278E+01, 0.8618E-01)( ( -0.9077E-01, 0.1318E+00)( 0.3625E+00, 0.1898E-01)( 0.7931E+00, 0.2806E-01)( 0.1004E+01, 0.2387E-01)( 0.1113E+01, 0.1844E-01)( 0.5137E-01, 0.2114E-02)( 0.3323E+01, 0.9147E-01)( ( -0.2059E-01, 0.1318E+00)( 0.3726E+00, 0.2075E-01)( 0.8080E+00, 0.2995E-01)( 0.1016E+01, 0.2497E-01)( 0.1122E+01, 0.1903E-01)( 0.5180E-01, 0.2368E-02)( 0.3371E+01, 0.9706E-01)( ( 0.4808E-01, 0.1318E+00)( 0.3834E+00, 0.2285E-01)( 0.8236E+00, 0.3211E-01)( 0.1029E+01, 0.2619E-01)( 0.1132E+01, 0.1965E-01)( 0.5245E-01, 0.2781E-02)( 0.3421E+01, 0.1036E+00)( ( 0.1148E+00, 0.1318E+00)( 0.3949E+00, 0.2525E-01)( 0.8397E+00, 0.3453E-01)( 0.1043E+01, 0.2751E-01)( 0.1142E+01, 0.2032E-01)( 0.5319E-01, 0.3273E-02)( 0.3473E+01, 0.1109E+00)( ( 0.1793E+00, 0.1318E+00)( 0.4071E+00, 0.2799E-01)( 0.8565E+00, 0.3722E-01)( 0.1056E+01, 0.2896E-01)( 0.1152E+01, 0.2101E-01)( 0.5418E-01, 0.3854E-02)( 0.3526E+01, 0.1190E+00)( ( 0.2410E+00, 0.1318E+00)( 0.4201E+00, 0.3124E-01)( 0.8739E+00, 0.4035E-01)( 0.1070E+01, 0.3058E-01)( 0.1162E+01, 0.2176E-01)( 0.5544E-01, 0.4730E-02)( 0.3582E+01, 0.1287E+00)( ( 0.2997E+00, 0.1318E+00)( 0.4337E+00, 0.3521E-01)( 0.8916E+00, 0.4407E-01)( 0.1083E+01, 0.3245E-01)( 0.1172E+01, 0.2258E-01)( 0.5678E-01, 0.6095E-02)( 0.3637E+01, 0.1404E+00)( ( 0.3550E+00, 0.1318E+00)( 0.4476E+00, 0.4001E-01)( 0.9092E+00, 0.4844E-01)( 0.1097E+01, 0.3453E-01)( 0.1181E+01, 0.2347E-01)( 0.5788E-01, 0.7969E-02)( 0.3693E+01, 0.1544E+00)( ( 0.4064E+00, 0.1318E+00)( 0.4613E+00, 0.4558E-01)( 0.9262E+00, 0.5327E-01)( 0.1109E+01, 0.3674E-01)( 0.1190E+01, 0.2438E-01)( 0.5847E-01, 0.1012E-01)( 0.3746E+01, 0.1701E+00)( ( 0.4539E+00, 0.1318E+00)( 0.4746E+00, 0.5161E-01)( 0.9424E+00, 0.5823E-01)( 0.1121E+01, 0.3894E-01)( 0.1199E+01, 0.2527E-01)( 0.5849E-01, 0.1218E-01)( 0.3796E+01, 0.1862E+00)( ( 0.4969E+00, 0.1318E+00)( 0.4873E+00, 0.5768E-01)( 0.9577E+00, 0.6298E-01)( 0.1133E+01, 0.4099E-01)( 0.1207E+01, 0.2611E-01)( 0.5813E-01, 0.1385E-01)( 0.3843E+01, 0.2016E+00)( ( 0.5354E+00, 0.1318E+00)( 0.4993E+00, 0.6347E-01)( 0.9720E+00, 0.6734E-01)( 0.1143E+01, 0.4286E-01)( 0.1214E+01, 0.2687E-01)( 0.5768E-01, 0.1506E-01)( 0.3886E+01, 0.2156E+00)( ( 0.5690E+00, 0.1318E+00)( 0.5107E+00, 0.6893E-01)( 0.9852E+00, 0.7130E-01)( 0.1153E+01, 0.4455E-01)( 0.1220E+01, 0.2755E-01)( 0.5734E-01, 0.1590E-01)( 0.3926E+01, 0.2282E+00)( ( 0.5976E+00, 0.1318E+00)( 0.5211E+00, 0.7405E-01)( 0.9971E+00, 0.7487E-01)( 0.1161E+01, 0.4604E-01)( 0.1226E+01, 0.2813E-01)( 0.5716E-01, 0.1653E-01)( 0.3962E+01, 0.2396E+00)( ( 0.6209E+00, 0.1318E+00)( 0.5303E+00, 0.7870E-01)( 0.1007E+01, 0.7799E-01)( 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0.1318E+00)( 0.5650E+00, 0.9869E-01)( 0.1045E+01, 0.9065E-01)( 0.1193E+01, 0.5208E-01)( 0.1246E+01, 0.3036E-01)( 0.5757E-01, 0.1902E-01)( 0.4106E+01, 0.2908E+00)( ( 0.7223E+00, 0.1318E+00)( 0.5769E+00, 0.1068E+00)( 0.1057E+01, 0.9560E-01)( 0.1201E+01, 0.5384E-01)( 0.1252E+01, 0.3096E-01)( 0.5778E-01, 0.1995E-01)( 0.4144E+01, 0.3072E+00)( ( 0.7425E+00, 0.1318E+00)( 0.5874E+00, 0.1147E+00)( 0.1068E+01, 0.1003E+00)( 0.1208E+01, 0.5547E-01)( 0.1256E+01, 0.3151E-01)( 0.5786E-01, 0.2088E-01)( 0.4177E+01, 0.3228E+00)( ( 0.7574E+00, 0.1318E+00)( 0.5953E+00, 0.1210E+00)( 0.1076E+01, 0.1040E+00)( 0.1213E+01, 0.5676E-01)( 0.1259E+01, 0.3193E-01)( 0.5782E-01, 0.2161E-01)( 0.4202E+01, 0.3353E+00)( ( 0.7499E+00, 0.1224E+00)( 0.5953E+00, 0.1127E+00)( 0.1075E+01, 0.9686E-01)( 0.1211E+01, 0.5277E-01)( 0.1258E+01, 0.2963E-01)( 0.5834E-01, 0.2126E-01)( 0.4197E+01, 0.3132E+00)( ( 0.7499E+00, 0.1035E+00)( 0.6031E+00, 0.1019E+00)( 0.1079E+01, 0.8616E-01)( 0.1213E+01, 0.4603E-01)( 0.1258E+01, 0.2544E-01)( 0.5945E-01, 0.2125E-01)( 0.4213E+01, 0.2808E+00)( ( 0.7499E+00, 0.8470E-01)( 0.6107E+00, 0.9028E-01)( 0.1084E+01, 0.7505E-01)( 0.1214E+01, 0.3914E-01)( 0.1259E+01, 0.2121E-01)( 0.6088E-01, 0.2115E-01)( 0.4228E+01, 0.2468E+00)( ( 0.7499E+00, 0.6588E-01)( 0.6183E+00, 0.7776E-01)( 0.1088E+01, 0.6344E-01)( 0.1216E+01, 0.3206E-01)( 0.1259E+01, 0.1691E-01)( 0.6286E-01, 0.2082E-01)( 0.4244E+01, 0.2110E+00)( ( 0.7499E+00, 0.4706E-01)( 0.6265E+00, 0.6390E-01)( 0.1093E+01, 0.5102E-01)( 0.1217E+01, 0.2468E-01)( 0.1260E+01, 0.1252E-01)( 0.6583E-01, 0.1998E-01)( 0.4263E+01, 0.1721E+00)( ( 0.7499E+00, 0.2823E-01)( 0.6364E+00, 0.4732E-01)( 0.1100E+01, 0.3698E-01)( 0.1219E+01, 0.1674E-01)( 0.1260E+01, 0.7950E-02)( 0.7067E-01, 0.1780E-01)( 0.4286E+01, 0.1268E+00)( ( 0.7499E+00, 0.9412E-02)( 0.6497E+00, 0.2296E-01)( 0.1110E+01, 0.1848E-01)( 0.1222E+01, 0.7564E-02)( 0.1261E+01, 0.3041E-02)( 0.7921E-01, 0.1150E-01)( 0.4322E+01, 0.6355E-01)( #Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kk # I1 : 10 # ISPIN : 1 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( -0.3063E+00, -0.2478E-03)( -0.7285E+00, -0.4491E-03)( -0.9783E+00, -0.4456E-03)( -0.1127E+01, -0.3781E-03)( -0.1495E-02, 0.1073E-04)( -0.3142E+01, -0.1510E-02)( ( -0.1200E+01, 0.1703E-01)( -0.3063E+00, -0.1258E-02)( -0.7285E+00, -0.2281E-02)( -0.9782E+00, -0.2263E-02)( -0.1127E+01, -0.1920E-02)( -0.1495E-02, 0.5448E-04)( -0.3142E+01, -0.7667E-02)( ( -0.1200E+01, 0.3914E-01)( -0.3062E+00, -0.2892E-02)( -0.7284E+00, -0.5241E-02)( -0.9782E+00, -0.5201E-02)( -0.1127E+01, -0.4413E-02)( -0.1498E-02, 0.1253E-03)( -0.3142E+01, -0.1762E-01)( ( -0.1200E+01, 0.6588E-01)( -0.3061E+00, -0.4863E-02)( -0.7283E+00, -0.8815E-02)( -0.9781E+00, -0.8748E-02)( -0.1127E+01, -0.7425E-02)( -0.1504E-02, 0.2108E-03)( -0.3141E+01, -0.2964E-01)( ( -0.1200E+01, 0.9262E-01)( -0.3060E+00, 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0.4706E-01)( -0.6910E+00, -0.2150E+00)( -0.1238E+01, -0.2094E+00)( -0.1440E+01, -0.1211E+00)( -0.1480E+01, -0.5015E-01)( -0.3354E-01, 0.1332E-01)( -0.4883E+01, -0.5823E+00)( ( 0.7499E+00, 0.2823E-01)( -0.7336E+00, -0.1829E+00)( -0.1262E+01, -0.1661E+00)( -0.1453E+01, -0.9606E-01)( -0.1485E+01, -0.3822E-01)( -0.3506E-01, 0.1030E-01)( -0.4969E+01, -0.4730E+00)( ( 0.7499E+00, 0.9412E-02)( -0.8110E+00, -0.1186E+00)( -0.1308E+01, -0.8845E-01)( -0.1477E+01, -0.5247E-01)( -0.1494E+01, -0.1968E-01)( -0.3594E-01, 0.4863E-02)( -0.5126E+01, -0.2743E+00)( #Vac0 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kk # I1 : 10 # ISPIN : 2 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( 0.3063E+00, 0.2478E-03)( 0.7285E+00, 0.4491E-03)( 0.9783E+00, 0.4456E-03)( 0.1127E+01, 0.3781E-03)( 0.1495E-02, -0.1073E-04)( 0.3142E+01, 0.1510E-02)( ( 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0.5903E-01)( 0.3198E-01, -0.1478E-01)( 0.4830E+01, 0.6551E+00)( ( 0.7499E+00, 0.4706E-01)( 0.6910E+00, 0.2150E+00)( 0.1238E+01, 0.2094E+00)( 0.1440E+01, 0.1211E+00)( 0.1480E+01, 0.5015E-01)( 0.3354E-01, -0.1332E-01)( 0.4883E+01, 0.5823E+00)( ( 0.7499E+00, 0.2823E-01)( 0.7336E+00, 0.1829E+00)( 0.1262E+01, 0.1661E+00)( 0.1453E+01, 0.9606E-01)( 0.1485E+01, 0.3822E-01)( 0.3506E-01, -0.1030E-01)( 0.4969E+01, 0.4730E+00)( ( 0.7499E+00, 0.9412E-02)( 0.8110E+00, 0.1186E+00)( 0.1308E+01, 0.8845E-01)( 0.1477E+01, 0.5247E-01)( 0.1494E+01, 0.1968E-01)( 0.3594E-01, -0.4863E-02)( 0.5126E+01, 0.2743E+00)( #Te52 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kk # I1 : 11 # ISPIN : 1 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( -0.3562E+00, -0.8271E-03)( -0.6411E+00, -0.9850E-03)( 0.1137E+01, -0.9717E-02)( -0.1604E+01, -0.8378E-03)( 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-0.5676E-02, 0.8274E-02)( -0.3434E+01, -0.2694E+01)( ( 0.7499E+00, 0.1035E+00)( 0.8485E-01, -0.1407E+00)( 0.2643E+00, -0.2057E+01)( -0.1225E+01, -0.3311E+00)( -0.2538E+01, -0.1437E+00)( -0.4535E-02, 0.8817E-02)( -0.3418E+01, -0.2664E+01)( ( 0.7499E+00, 0.8470E-01)( 0.7745E-01, -0.1327E+00)( 0.3055E+00, -0.2052E+01)( -0.1252E+01, -0.3043E+00)( -0.2545E+01, -0.1249E+00)( -0.3162E-02, 0.9251E-02)( -0.3417E+01, -0.2605E+01)( ( 0.7499E+00, 0.6588E-01)( 0.6654E-01, -0.1233E+00)( 0.3269E+00, -0.2000E+01)( -0.1283E+01, -0.2740E+00)( -0.2552E+01, -0.1051E+00)( -0.1484E-02, 0.9381E-02)( -0.3443E+01, -0.2493E+01)( ( 0.7499E+00, 0.4706E-01)( 0.5043E-01, -0.1108E+00)( 0.3057E+00, -0.1860E+01)( -0.1323E+01, -0.2379E+00)( -0.2560E+01, -0.8389E-01)( 0.5773E-03, 0.8785E-02)( -0.3526E+01, -0.2283E+01)( ( 0.7499E+00, 0.2823E-01)( 0.2633E-01, -0.9057E-01)( 0.1906E+00, -0.1549E+01)( -0.1376E+01, -0.1890E+00)( -0.2570E+01, -0.5946E-01)( 0.2900E-02, 0.6500E-02)( -0.3726E+01, -0.1882E+01)( ( 0.7499E+00, 0.9412E-02)( -0.7127E-02, -0.4801E-01)( -0.1475E+00, -0.8789E+00)( -0.1452E+01, -0.1047E+00)( -0.2584E+01, -0.2685E-01)( 0.3218E-02, 0.3464E-03)( -0.4187E+01, -0.1058E+01)( #Te52 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kk # I1 : 11 # ISPIN : 2 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( 0.3562E+00, 0.8271E-03)( 0.6411E+00, 0.9850E-03)( -0.1137E+01, 0.9717E-02)( 0.1604E+01, 0.8378E-03)( 0.9924E-02, -0.2072E-04)( 0.1474E+01, 0.1235E-01)( ( -0.1200E+01, 0.1703E-01)( 0.3562E+00, 0.4200E-02)( 0.6410E+00, 0.5002E-02)( -0.1136E+01, 0.4932E-01)( 0.1604E+01, 0.4254E-02)( 0.9921E-02, -0.1049E-03)( 0.1475E+01, 0.6268E-01)( ( -0.1200E+01, 0.3914E-01)( 0.3559E+00, 0.9640E-02)( 0.6409E+00, 0.1149E-01)( -0.1131E+01, 0.1131E+00)( 0.1604E+01, 0.9773E-02)( 0.9907E-02, -0.2381E-03)( 0.1479E+01, 0.1438E+00)( ( -0.1200E+01, 0.6588E-01)( 0.3554E+00, 0.1618E-01)( 0.6406E+00, 0.1929E-01)( -0.1121E+01, 0.1895E+00)( 0.1604E+01, 0.1643E-01)( 0.9880E-02, -0.3904E-03)( 0.1488E+01, 0.2410E+00)( ( -0.1200E+01, 0.9262E-01)( 0.3546E+00, 0.2264E-01)( 0.6402E+00, 0.2705E-01)( -0.1106E+01, 0.2646E+00)( 0.1603E+01, 0.2306E-01)( 0.9846E-02, -0.5307E-03)( 0.1502E+01, 0.3368E+00)( ( -0.1200E+01, 0.1147E+00)( 0.3537E+00, 0.2793E-01)( 0.6397E+00, 0.3343E-01)( -0.1091E+01, 0.3253E+00)( 0.1603E+01, 0.2852E-01)( 0.9816E-02, -0.6376E-03)( 0.1516E+01, 0.4145E+00)( ( -0.1200E+01, 0.1284E+00)( 0.3531E+00, 0.3116E-01)( 0.6393E+00, 0.3735E-01)( -0.1080E+01, 0.3621E+00)( 0.1603E+01, 0.3189E-01)( 0.9798E-02, -0.7000E-03)( 0.1526E+01, 0.4618E+00)( ( -0.1198E+01, 0.1318E+00)( 0.3533E+00, 0.3203E-01)( 0.6397E+00, 0.3836E-01)( -0.1072E+01, 0.3696E+00)( 0.1603E+01, 0.3273E-01)( 0.9786E-02, -0.7128E-03)( 0.1534E+01, 0.4720E+00)( ( -0.1191E+01, 0.1318E+00)( 0.3549E+00, 0.3239E-01)( 0.6417E+00, 0.3857E-01)( -0.1054E+01, 0.3636E+00)( 0.1605E+01, 0.3282E-01)( 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0.3478E+01, 0.1701E+01)( ( 0.4808E-01, 0.1318E+00)( -0.4712E+00, 0.9155E+00)( 0.1489E+01, 0.4039E+00)( 0.4946E+00, 0.1385E+00)( 0.2039E+01, 0.7401E-01)( 0.1012E-01, -0.2944E-02)( 0.3561E+01, 0.1529E+01)( ( 0.1148E+00, 0.1318E+00)( -0.5250E+00, 0.7102E+00)( 0.1595E+01, 0.4870E+00)( 0.5454E+00, 0.1405E+00)( 0.2073E+01, 0.7783E-01)( 0.8816E-02, -0.1934E-02)( 0.3697E+01, 0.1414E+01)( ( 0.1793E+00, 0.1318E+00)( -0.5170E+00, 0.5171E+00)( 0.1740E+01, 0.6003E+00)( 0.6004E+00, 0.1419E+00)( 0.2108E+01, 0.8136E-01)( 0.6951E-02, -0.2440E-02)( 0.3938E+01, 0.1338E+01)( ( 0.2410E+00, 0.1318E+00)( -0.4555E+00, 0.3754E+00)( 0.1912E+01, 0.7907E+00)( 0.6582E+00, 0.1478E+00)( 0.2145E+01, 0.8574E-01)( 0.5936E-02, -0.4564E-02)( 0.4266E+01, 0.1395E+01)( ( 0.2997E+00, 0.1318E+00)( -0.3810E+00, 0.2920E+00)( 0.2061E+01, 0.1094E+01)( 0.7147E+00, 0.1599E+00)( 0.2182E+01, 0.9145E-01)( 0.6913E-02, -0.7477E-02)( 0.4583E+01, 0.1629E+01)( ( 0.3550E+00, 0.1318E+00)( -0.3181E+00, 0.2486E+00)( 0.2105E+01, 0.1499E+01)( 0.7664E+00, 0.1764E+00)( 0.2218E+01, 0.9839E-01)( 0.1058E-01, -0.9258E-02)( 0.4782E+01, 0.2013E+01)( ( 0.4064E+00, 0.1318E+00)( -0.2733E+00, 0.2263E+00)( 0.1986E+01, 0.1929E+01)( 0.8117E+00, 0.1939E+00)( 0.2253E+01, 0.1060E+00)( 0.1510E-01, -0.7311E-02)( 0.4792E+01, 0.2448E+01)( ( 0.4539E+00, 0.1318E+00)( -0.2444E+00, 0.2113E+00)( 0.1720E+01, 0.2289E+01)( 0.8524E+00, 0.2094E+00)( 0.2285E+01, 0.1134E+00)( 0.1653E-01, -0.2378E-02)( 0.4629E+01, 0.2821E+01)( ( 0.4969E+00, 0.1318E+00)( -0.2242E+00, 0.1960E+00)( 0.1372E+01, 0.2520E+01)( 0.8903E+00, 0.2224E+00)( 0.2315E+01, 0.1202E+00)( 0.1413E-01, 0.1580E-02)( 0.4367E+01, 0.3060E+01)( ( 0.5354E+00, 0.1318E+00)( -0.2062E+00, 0.1807E+00)( 0.1023E+01, 0.2619E+01)( 0.9266E+00, 0.2337E+00)( 0.2343E+01, 0.1260E+00)( 0.1053E-01, 0.2720E-02)( 0.4097E+01, 0.3162E+01)( ( 0.5690E+00, 0.1318E+00)( -0.1887E+00, 0.1677E+00)( 0.7246E+00, 0.2623E+01)( 0.9612E+00, 0.2440E+00)( 0.2369E+01, 0.1311E+00)( 0.7722E-02, 0.1928E-02)( 0.3873E+01, 0.3168E+01)( ( 0.5976E+00, 0.1318E+00)( -0.1725E+00, 0.1584E+00)( 0.4922E+00, 0.2579E+01)( 0.9931E+00, 0.2542E+00)( 0.2392E+01, 0.1356E+00)( 0.6075E-02, 0.4703E-03)( 0.3710E+01, 0.3128E+01)( ( 0.6209E+00, 0.1318E+00)( -0.1588E+00, 0.1525E+00)( 0.3220E+00, 0.2516E+01)( 0.1021E+01, 0.2640E+00)( 0.2411E+01, 0.1396E+00)( 0.5278E-02, -0.9431E-03)( 0.3600E+01, 0.3071E+01)( ( 0.6389E+00, 0.1318E+00)( -0.1481E+00, 0.1490E+00)( 0.2051E+00, 0.2454E+01)( 0.1044E+01, 0.2729E+00)( 0.2426E+01, 0.1429E+00)( 0.4960E-02, -0.2052E-02)( 0.3532E+01, 0.3017E+01)( ( 0.6514E+00, 0.1318E+00)( -0.1408E+00, 0.1472E+00)( 0.1322E+00, 0.2405E+01)( 0.1060E+01, 0.2800E+00)( 0.2438E+01, 0.1454E+00)( 0.4864E-02, -0.2803E-02)( 0.3494E+01, 0.2975E+01)( ( 0.6584E+00, 0.1318E+00)( -0.1367E+00, 0.1465E+00)( 0.9486E-01, 0.2377E+01)( 0.1069E+01, 0.2842E+00)( 0.2444E+01, 0.1468E+00)( 0.4848E-02, -0.3211E-02)( 0.3476E+01, 0.2951E+01)( ( 0.6635E+00, 0.1318E+00)( -0.1338E+00, 0.1460E+00)( 0.6938E-01, 0.2355E+01)( 0.1076E+01, 0.2875E+00)( 0.2448E+01, 0.1479E+00)( 0.4850E-02, -0.3499E-02)( 0.3464E+01, 0.2933E+01)( ( 0.6771E+00, 0.1318E+00)( -0.1260E+00, 0.1452E+00)( 0.6944E-02, 0.2296E+01)( 0.1094E+01, 0.2970E+00)( 0.2461E+01, 0.1509E+00)( 0.4910E-02, -0.4258E-02)( 0.3441E+01, 0.2885E+01)( ( 0.6984E+00, 0.1318E+00)( -0.1144E+00, 0.1453E+00)( -0.7086E-01, 0.2204E+01)( 0.1123E+01, 0.3140E+00)( 0.2480E+01, 0.1561E+00)( 0.5122E-02, -0.5377E-02)( 0.3423E+01, 0.2814E+01)( ( 0.7223E+00, 0.1318E+00)( -0.1027E+00, 0.1471E+00)( -0.1340E+00, 0.2109E+01)( 0.1154E+01, 0.3366E+00)( 0.2503E+01, 0.1627E+00)( 0.5504E-02, -0.6589E-02)( 0.3426E+01, 0.2749E+01)( ( 0.7425E+00, 0.1318E+00)( -0.9430E-01, 0.1499E+00)( -0.1752E+00, 0.2042E+01)( 0.1180E+01, 0.3586E+00)( 0.2522E+01, 0.1688E+00)( 0.5966E-02, -0.7617E-02)( 0.3439E+01, 0.2711E+01)( ( 0.7574E+00, 0.1318E+00)( -0.8914E-01, 0.1524E+00)( -0.2033E+00, 0.2001E+01)( 0.1198E+01, 0.3762E+00)( 0.2536E+01, 0.1736E+00)( 0.6414E-02, -0.8373E-02)( 0.3449E+01, 0.2694E+01)( ( 0.7499E+00, 0.1224E+00)( -0.8983E-01, 0.1478E+00)( -0.2149E+00, 0.2037E+01)( 0.1200E+01, 0.3556E+00)( 0.2532E+01, 0.1621E+00)( 0.5676E-02, -0.8274E-02)( 0.3434E+01, 0.2694E+01)( ( 0.7499E+00, 0.1035E+00)( -0.8485E-01, 0.1407E+00)( -0.2643E+00, 0.2057E+01)( 0.1225E+01, 0.3311E+00)( 0.2538E+01, 0.1437E+00)( 0.4535E-02, -0.8817E-02)( 0.3418E+01, 0.2664E+01)( ( 0.7499E+00, 0.8470E-01)( -0.7745E-01, 0.1327E+00)( -0.3055E+00, 0.2052E+01)( 0.1252E+01, 0.3043E+00)( 0.2545E+01, 0.1249E+00)( 0.3162E-02, -0.9251E-02)( 0.3417E+01, 0.2605E+01)( ( 0.7499E+00, 0.6588E-01)( -0.6654E-01, 0.1233E+00)( -0.3269E+00, 0.2000E+01)( 0.1283E+01, 0.2740E+00)( 0.2552E+01, 0.1051E+00)( 0.1484E-02, -0.9381E-02)( 0.3443E+01, 0.2493E+01)( ( 0.7499E+00, 0.4706E-01)( -0.5043E-01, 0.1108E+00)( -0.3057E+00, 0.1860E+01)( 0.1323E+01, 0.2379E+00)( 0.2560E+01, 0.8389E-01)( -0.5773E-03, -0.8785E-02)( 0.3526E+01, 0.2283E+01)( ( 0.7499E+00, 0.2823E-01)( -0.2633E-01, 0.9057E-01)( -0.1906E+00, 0.1549E+01)( 0.1376E+01, 0.1890E+00)( 0.2570E+01, 0.5946E-01)( -0.2900E-02, -0.6500E-02)( 0.3726E+01, 0.1882E+01)( ( 0.7499E+00, 0.9412E-02)( 0.7127E-02, 0.4801E-01)( 0.1475E+00, 0.8789E+00)( 0.1452E+01, 0.1047E+00)( 0.2584E+01, 0.2685E-01)( -0.3218E-02, -0.3464E-03)( 0.4187E+01, 0.1058E+01)( #Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kk # I1 : 12 # ISPIN : 1 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( -0.3204E+00, -0.3675E-03)( -0.7416E+00, -0.6622E-03)( -0.9693E+00, -0.6345E-03)( -0.1094E+01, -0.5211E-03)( 0.2647E-01, 0.2299E-03)( -0.3099E+01, -0.1955E-02)( ( -0.1200E+01, 0.1703E-01)( -0.3204E+00, -0.1865E-02)( -0.7416E+00, -0.3360E-02)( -0.9693E+00, -0.3218E-02)( -0.1095E+01, -0.2643E-02)( 0.2650E-01, 0.1164E-02)( -0.3099E+01, -0.9922E-02)( ( -0.1200E+01, 0.3914E-01)( -0.3204E+00, -0.4274E-02)( -0.7417E+00, -0.7690E-02)( -0.9694E+00, -0.7360E-02)( -0.1095E+01, -0.6041E-02)( 0.2664E-01, 0.2640E-02)( -0.3099E+01, -0.2272E-01)( ( -0.1200E+01, 0.6588E-01)( -0.3203E+00, -0.7144E-02)( -0.7418E+00, -0.1283E-01)( -0.9696E+00, -0.1226E-01)( -0.1095E+01, -0.1005E-01)( 0.2693E-01, 0.4321E-02)( -0.3100E+01, -0.3796E-01)( ( -0.1200E+01, 0.9262E-01)( -0.3203E+00, -0.9956E-02)( -0.7418E+00, -0.1783E-01)( -0.9699E+00, -0.1700E-01)( -0.1095E+01, -0.1392E-01)( 0.2727E-01, 0.5859E-02)( -0.3100E+01, -0.5284E-01)( ( -0.1200E+01, 0.1147E+00)( -0.3202E+00, -0.1223E-01)( -0.7418E+00, -0.2186E-01)( -0.9701E+00, -0.2080E-01)( -0.1095E+01, -0.1702E-01)( 0.2757E-01, 0.7019E-02)( -0.3100E+01, -0.6489E-01)( ( -0.1200E+01, 0.1284E+00)( -0.3201E+00, -0.1362E-01)( -0.7418E+00, -0.2431E-01)( -0.9702E+00, -0.2311E-01)( -0.1096E+01, -0.1889E-01)( 0.2774E-01, 0.7691E-02)( -0.3100E+01, -0.7223E-01)( ( -0.1198E+01, 0.1318E+00)( -0.3202E+00, -0.1397E-01)( -0.7421E+00, -0.2491E-01)( -0.9705E+00, -0.2366E-01)( -0.1096E+01, -0.1933E-01)( 0.2786E-01, 0.7831E-02)( -0.3101E+01, -0.7403E-01)( ( -0.1191E+01, 0.1318E+00)( -0.3209E+00, -0.1403E-01)( -0.7433E+00, -0.2494E-01)( -0.9716E+00, -0.2363E-01)( -0.1097E+01, -0.1926E-01)( 0.2819E-01, 0.7752E-02)( -0.3104E+01, -0.7411E-01)( ( -0.1179E+01, 0.1318E+00)( -0.3222E+00, -0.1414E-01)( -0.7456E+00, -0.2502E-01)( -0.9737E+00, -0.2359E-01)( -0.1099E+01, -0.1917E-01)( 0.2879E-01, 0.7630E-02)( -0.3111E+01, -0.7429E-01)( ( -0.1161E+01, 0.1318E+00)( -0.3241E+00, -0.1432E-01)( -0.7489E+00, -0.2517E-01)( -0.9768E+00, -0.2358E-01)( -0.1101E+01, -0.1907E-01)( 0.2967E-01, 0.7493E-02)( -0.3121E+01, -0.7465E-01)( ( -0.1138E+01, 0.1318E+00)( -0.3266E+00, -0.1458E-01)( -0.7532E+00, -0.2543E-01)( -0.9808E+00, -0.2363E-01)( -0.1104E+01, -0.1899E-01)( 0.3083E-01, 0.7374E-02)( -0.3134E+01, -0.7526E-01)( ( -0.1109E+01, 0.1318E+00)( -0.3297E+00, -0.1495E-01)( -0.7586E+00, -0.2584E-01)( -0.9858E+00, -0.2377E-01)( -0.1108E+01, -0.1896E-01)( 0.3227E-01, 0.7306E-02)( -0.3150E+01, -0.7621E-01)( ( -0.1075E+01, 0.1318E+00)( -0.3334E+00, -0.1544E-01)( -0.7651E+00, -0.2641E-01)( -0.9917E+00, -0.2403E-01)( -0.1113E+01, -0.1900E-01)( 0.3399E-01, 0.7318E-02)( -0.3169E+01, -0.7757E-01)( ( -0.1037E+01, 0.1318E+00)( -0.3379E+00, -0.1608E-01)( -0.7727E+00, -0.2720E-01)( -0.9987E+00, -0.2444E-01)( -0.1118E+01, -0.1912E-01)( 0.3601E-01, 0.7436E-02)( -0.3192E+01, -0.7940E-01)( ( -0.9938E+00, 0.1318E+00)( -0.3432E+00, -0.1691E-01)( -0.7816E+00, -0.2823E-01)( -0.1007E+01, -0.2500E-01)( -0.1125E+01, -0.1934E-01)( 0.3835E-01, 0.7682E-02)( -0.3218E+01, -0.8179E-01)( ( -0.9464E+00, 0.1318E+00)( -0.3493E+00, -0.1795E-01)( -0.7918E+00, -0.2954E-01)( -0.1016E+01, -0.2574E-01)( -0.1131E+01, -0.1966E-01)( 0.4105E-01, 0.8084E-02)( -0.3247E+01, -0.8481E-01)( ( -0.8949E+00, 0.1318E+00)( -0.3564E+00, -0.1927E-01)( -0.8034E+00, -0.3121E-01)( -0.1026E+01, -0.2669E-01)( -0.1139E+01, -0.2009E-01)( 0.4416E-01, 0.8680E-02)( -0.3281E+01, -0.8858E-01)( ( -0.8397E+00, 0.1318E+00)( -0.3646E+00, -0.2095E-01)( -0.8167E+00, -0.3330E-01)( -0.1037E+01, -0.2789E-01)( -0.1148E+01, -0.2064E-01)( 0.4778E-01, 0.9522E-02)( -0.3318E+01, -0.9325E-01)( ( -0.7810E+00, 0.1318E+00)( -0.3740E+00, -0.2311E-01)( -0.8317E+00, -0.3595E-01)( -0.1050E+01, -0.2937E-01)( -0.1157E+01, -0.2132E-01)( 0.5202E-01, 0.1069E-01)( -0.3360E+01, -0.9906E-01)( ( -0.7193E+00, 0.1318E+00)( -0.3850E+00, -0.2594E-01)( -0.8488E+00, -0.3935E-01)( -0.1064E+01, -0.3122E-01)( -0.1167E+01, -0.2217E-01)( 0.5704E-01, 0.1232E-01)( -0.3407E+01, -0.1063E+00)( ( -0.6548E+00, 0.1318E+00)( -0.3978E+00, -0.2976E-01)( -0.8683E+00, -0.4378E-01)( -0.1079E+01, -0.3356E-01)( -0.1178E+01, -0.2321E-01)( 0.6306E-01, 0.1463E-01)( -0.3460E+01, -0.1157E+00)( ( -0.5880E+00, 0.1318E+00)( -0.4128E+00, -0.3512E-01)( -0.8907E+00, -0.4975E-01)( -0.1096E+01, -0.3657E-01)( -0.1190E+01, -0.2453E-01)( 0.7040E-01, 0.1798E-01)( -0.3519E+01, -0.1280E+00)( ( -0.5194E+00, 0.1318E+00)( -0.4307E+00, -0.4308E-01)( -0.9166E+00, -0.5815E-01)( -0.1115E+01, -0.4059E-01)( -0.1203E+01, -0.2623E-01)( 0.7945E-01, 0.2307E-01)( -0.3586E+01, -0.1450E+00)( ( -0.4492E+00, 0.1318E+00)( -0.4519E+00, -0.5571E-01)( -0.9469E+00, -0.7065E-01)( -0.1137E+01, -0.4624E-01)( -0.1217E+01, -0.2853E-01)( 0.9067E-01, 0.3123E-01)( -0.3662E+01, -0.1699E+00)( ( -0.3779E+00, 0.1318E+00)( -0.4757E+00, -0.7732E-01)( -0.9819E+00, -0.9065E-01)( -0.1161E+01, -0.5471E-01)( -0.1232E+01, -0.3186E-01)( 0.1041E+00, 0.4523E-01)( -0.3747E+01, -0.2093E+00)( ( -0.3060E+00, 0.1318E+00)( -0.4956E+00, -0.1153E+00)( -0.1020E+01, -0.1249E+00)( -0.1187E+01, -0.6828E-01)( -0.1248E+01, -0.3703E-01)( 0.1171E+00, 0.7033E-01)( -0.3833E+01, -0.2752E+00)( ( -0.2339E+00, 0.1318E+00)( -0.4894E+00, -0.1678E+00)( -0.1048E+01, -0.1825E+00)( -0.1212E+01, -0.8952E-01)( -0.1263E+01, -0.4491E-01)( 0.1178E+00, 0.1109E+00)( -0.3894E+01, -0.3739E+00)( ( -0.1620E+00, 0.1318E+00)( -0.4471E+00, -0.1954E+00)( -0.1035E+01, -0.2525E+00)( -0.1227E+01, -0.1156E+00)( -0.1275E+01, -0.5383E-01)( 0.8757E-01, 0.1522E+00)( -0.3896E+01, -0.4651E+00)( ( -0.9077E-01, 0.1318E+00)( -0.4164E+00, -0.1770E+00)( -0.9834E+00, -0.2784E+00)( -0.1233E+01, -0.1351E+00)( -0.1284E+01, -0.5872E-01)( 0.3703E-01, 0.1594E+00)( -0.3879E+01, -0.4898E+00)( ( -0.2059E-01, 0.1318E+00)( -0.4246E+00, -0.1519E+00)( -0.9638E+00, -0.2557E+00)( -0.1242E+01, -0.1487E+00)( -0.1297E+01, -0.6052E-01)( 0.1020E-01, 0.1384E+00)( -0.3917E+01, -0.4785E+00)( ( 0.4808E-01, 0.1318E+00)( -0.4497E+00, -0.1441E+00)( -0.9766E+00, -0.2405E+00)( -0.1247E+01, -0.1638E+00)( -0.1311E+01, -0.6465E-01)( 0.8292E-03, 0.1244E+00)( -0.3984E+01, -0.4887E+00)( ( 0.1148E+00, 0.1318E+00)( -0.4817E+00, -0.1468E+00)( -0.1002E+01, -0.2285E+00)( -0.1249E+01, -0.1625E+00)( -0.1325E+01, -0.6778E-01)( -0.5502E-02, 0.1096E+00)( -0.4063E+01, -0.4960E+00)( ( 0.1793E+00, 0.1318E+00)( -0.5229E+00, -0.1653E+00)( -0.1048E+01, -0.2255E+00)( -0.1272E+01, -0.1534E+00)( -0.1341E+01, -0.6895E-01)( 0.3527E-03, 0.9483E-01)( -0.4184E+01, -0.5184E+00)( ( 0.2410E+00, 0.1318E+00)( -0.5639E+00, -0.2094E+00)( -0.1108E+01, -0.2471E+00)( -0.1311E+01, -0.1565E+00)( -0.1362E+01, -0.7206E-01)( 0.1614E-01, 0.9041E-01)( -0.4328E+01, -0.5947E+00)( ( 0.2997E+00, 0.1318E+00)( -0.5847E+00, -0.2811E+00)( -0.1165E+01, -0.3007E+00)( -0.1352E+01, -0.1777E+00)( -0.1384E+01, -0.8036E-01)( 0.3317E-01, 0.1003E+00)( -0.4453E+01, -0.7396E+00)( ( 0.3550E+00, 0.1318E+00)( -0.5636E+00, -0.3609E+00)( -0.1198E+01, -0.3817E+00)( -0.1384E+01, -0.2142E+00)( -0.1405E+01, -0.9391E-01)( 0.4291E-01, 0.1223E+00)( -0.4508E+01, -0.9284E+00)( ( 0.4064E+00, 0.1318E+00)( -0.5059E+00, -0.4137E+00)( -0.1194E+01, -0.4703E+00)( -0.1401E+01, -0.2569E+00)( -0.1419E+01, -0.1103E+00)( 0.4008E-01, 0.1494E+00)( -0.4480E+01, -0.1102E+01)( ( 0.4539E+00, 0.1318E+00)( -0.4432E+00, -0.4261E+00)( -0.1157E+01, -0.5429E+00)( -0.1403E+01, -0.2954E+00)( -0.1429E+01, -0.1263E+00)( 0.2557E-01, 0.1739E+00)( -0.4406E+01, -0.1217E+01)( ( 0.4969E+00, 0.1318E+00)( -0.3981E+00, -0.4129E+00)( -0.1102E+01, -0.5864E+00)( -0.1397E+01, -0.3248E+00)( -0.1433E+01, -0.1389E+00)( 0.3673E-02, 0.1911E+00)( -0.4326E+01, -0.1272E+01)( ( 0.5354E+00, 0.1318E+00)( -0.3730E+00, -0.3919E+00)( -0.1048E+01, -0.5995E+00)( -0.1388E+01, -0.3451E+00)( -0.1436E+01, -0.1472E+00)( -0.2035E-01, 0.1996E+00)( -0.4266E+01, -0.1284E+01)( ( 0.5690E+00, 0.1318E+00)( -0.3620E+00, -0.3724E+00)( -0.1010E+01, -0.5932E+00)( -0.1379E+01, -0.3577E+00)( -0.1440E+01, -0.1525E+00)( -0.4206E-01, 0.2010E+00)( -0.4233E+01, -0.1275E+01)( ( 0.5976E+00, 0.1318E+00)( -0.3590E+00, -0.3571E+00)( -0.9868E+00, -0.5803E+00)( -0.1372E+01, -0.3644E+00)( -0.1444E+01, -0.1562E+00)( -0.5951E-01, 0.1984E+00)( -0.4221E+01, -0.1260E+01)( ( 0.6209E+00, 0.1318E+00)( -0.3601E+00, -0.3461E+00)( -0.9755E+00, -0.5679E+00)( -0.1368E+01, -0.3672E+00)( -0.1448E+01, -0.1592E+00)( -0.7250E-01, 0.1941E+00)( -0.4224E+01, -0.1246E+01)( ( 0.6389E+00, 0.1318E+00)( -0.3628E+00, -0.3388E+00)( -0.9708E+00, -0.5585E+00)( -0.1367E+01, -0.3683E+00)( -0.1451E+01, -0.1615E+00)( -0.8152E-01, 0.1898E+00)( -0.4233E+01, -0.1237E+01)( ( 0.6514E+00, 0.1318E+00)( -0.3656E+00, -0.3342E+00)( -0.9695E+00, -0.5524E+00)( -0.1367E+01, -0.3687E+00)( -0.1454E+01, -0.1631E+00)( -0.8721E-01, 0.1864E+00)( -0.4243E+01, -0.1232E+01)( ( 0.6584E+00, 0.1318E+00)( -0.3674E+00, -0.3320E+00)( -0.9694E+00, -0.5492E+00)( -0.1368E+01, -0.3689E+00)( -0.1455E+01, -0.1641E+00)( -0.9015E-01, 0.1844E+00)( -0.4250E+01, -0.1230E+01)( ( 0.6635E+00, 0.1318E+00)( -0.3689E+00, -0.3304E+00)( -0.9696E+00, -0.5471E+00)( -0.1368E+01, -0.3691E+00)( -0.1456E+01, -0.1648E+00)( -0.9217E-01, 0.1829E+00)( -0.4255E+01, -0.1228E+01)( ( 0.6771E+00, 0.1318E+00)( -0.3734E+00, -0.3268E+00)( -0.9712E+00, -0.5420E+00)( -0.1370E+01, -0.3698E+00)( -0.1460E+01, -0.1668E+00)( -0.9718E-01, 0.1789E+00)( -0.4272E+01, -0.1227E+01)( ( 0.6984E+00, 0.1318E+00)( -0.3818E+00, -0.3230E+00)( -0.9761E+00, -0.5368E+00)( -0.1376E+01, -0.3721E+00)( -0.1465E+01, -0.1703E+00)( -0.1037E+00, 0.1727E+00)( -0.4302E+01, -0.1230E+01)( ( 0.7223E+00, 0.1318E+00)( -0.3927E+00, -0.3217E+00)( -0.9837E+00, -0.5357E+00)( -0.1383E+01, -0.3778E+00)( -0.1471E+01, -0.1753E+00)( -0.1094E+00, 0.1666E+00)( -0.4340E+01, -0.1244E+01)( ( 0.7425E+00, 0.1318E+00)( -0.4024E+00, -0.3234E+00)( -0.9899E+00, -0.5388E+00)( -0.1390E+01, -0.3856E+00)( -0.1477E+01, -0.1805E+00)( -0.1137E+00, 0.1627E+00)( -0.4372E+01, -0.1266E+01)( ( 0.7574E+00, 0.1318E+00)( -0.4094E+00, -0.3261E+00)( -0.9932E+00, -0.5431E+00)( -0.1393E+01, -0.3930E+00)( -0.1480E+01, -0.1848E+00)( -0.1170E+00, 0.1606E+00)( -0.4393E+01, -0.1286E+01)( ( 0.7499E+00, 0.1224E+00)( -0.4077E+00, -0.3200E+00)( -0.9947E+00, -0.5384E+00)( -0.1397E+01, -0.3864E+00)( -0.1481E+01, -0.1804E+00)( -0.1166E+00, 0.1635E+00)( -0.4397E+01, -0.1262E+01)( ( 0.7499E+00, 0.1035E+00)( -0.4120E+00, -0.3090E+00)( -0.1003E+01, -0.5312E+00)( -0.1408E+01, -0.3791E+00)( -0.1488E+01, -0.1753E+00)( -0.1185E+00, 0.1663E+00)( -0.4429E+01, -0.1228E+01)( ( 0.7499E+00, 0.8470E-01)( -0.4179E+00, -0.2951E+00)( -0.1017E+01, -0.5195E+00)( -0.1423E+01, -0.3675E+00)( -0.1495E+01, -0.1689E+00)( -0.1194E+00, 0.1666E+00)( -0.4473E+01, -0.1184E+01)( ( 0.7499E+00, 0.6588E-01)( -0.4275E+00, -0.2768E+00)( -0.1039E+01, -0.4998E+00)( -0.1445E+01, -0.3486E+00)( -0.1506E+01, -0.1597E+00)( -0.1183E+00, 0.1624E+00)( -0.4536E+01, -0.1122E+01)( ( 0.7499E+00, 0.4706E-01)( -0.4447E+00, -0.2501E+00)( -0.1079E+01, -0.4646E+00)( -0.1477E+01, -0.3156E+00)( -0.1520E+01, -0.1452E+00)( -0.1140E+00, 0.1499E+00)( -0.4634E+01, -0.1026E+01)( ( 0.7499E+00, 0.2823E-01)( -0.4781E+00, -0.2050E+00)( -0.1150E+01, -0.3964E+00)( -0.1526E+01, -0.2543E+00)( -0.1541E+01, -0.1196E+00)( -0.1040E+00, 0.1214E+00)( -0.4799E+01, -0.8540E+00)( ( 0.7499E+00, 0.9412E-02)( -0.5420E+00, -0.1097E+00)( -0.1289E+01, -0.2421E+00)( -0.1602E+01, -0.1304E+00)( -0.1575E+01, -0.6790E-01)( -0.8497E-01, 0.6138E-01)( -0.5093E+01, -0.4888E+00)( #Vac0 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kk # I1 : 12 # ISPIN : 2 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( 0.3204E+00, 0.3675E-03)( 0.7416E+00, 0.6622E-03)( 0.9693E+00, 0.6345E-03)( 0.1094E+01, 0.5211E-03)( -0.2647E-01, -0.2299E-03)( 0.3099E+01, 0.1955E-02)( ( -0.1200E+01, 0.1703E-01)( 0.3204E+00, 0.1865E-02)( 0.7416E+00, 0.3360E-02)( 0.9693E+00, 0.3218E-02)( 0.1095E+01, 0.2643E-02)( -0.2650E-01, -0.1164E-02)( 0.3099E+01, 0.9922E-02)( ( -0.1200E+01, 0.3914E-01)( 0.3204E+00, 0.4274E-02)( 0.7417E+00, 0.7690E-02)( 0.9694E+00, 0.7360E-02)( 0.1095E+01, 0.6041E-02)( -0.2664E-01, -0.2640E-02)( 0.3099E+01, 0.2272E-01)( ( -0.1200E+01, 0.6588E-01)( 0.3203E+00, 0.7144E-02)( 0.7418E+00, 0.1283E-01)( 0.9696E+00, 0.1226E-01)( 0.1095E+01, 0.1005E-01)( -0.2693E-01, -0.4321E-02)( 0.3100E+01, 0.3796E-01)( ( -0.1200E+01, 0.9262E-01)( 0.3203E+00, 0.9956E-02)( 0.7418E+00, 0.1783E-01)( 0.9699E+00, 0.1700E-01)( 0.1095E+01, 0.1392E-01)( -0.2727E-01, -0.5859E-02)( 0.3100E+01, 0.5284E-01)( ( -0.1200E+01, 0.1147E+00)( 0.3202E+00, 0.1223E-01)( 0.7418E+00, 0.2186E-01)( 0.9701E+00, 0.2080E-01)( 0.1095E+01, 0.1702E-01)( -0.2757E-01, -0.7019E-02)( 0.3100E+01, 0.6489E-01)( ( -0.1200E+01, 0.1284E+00)( 0.3201E+00, 0.1362E-01)( 0.7418E+00, 0.2431E-01)( 0.9702E+00, 0.2311E-01)( 0.1096E+01, 0.1889E-01)( -0.2774E-01, -0.7691E-02)( 0.3100E+01, 0.7223E-01)( ( -0.1198E+01, 0.1318E+00)( 0.3202E+00, 0.1397E-01)( 0.7421E+00, 0.2491E-01)( 0.9705E+00, 0.2366E-01)( 0.1096E+01, 0.1933E-01)( -0.2786E-01, -0.7831E-02)( 0.3101E+01, 0.7403E-01)( ( -0.1191E+01, 0.1318E+00)( 0.3209E+00, 0.1403E-01)( 0.7433E+00, 0.2494E-01)( 0.9716E+00, 0.2363E-01)( 0.1097E+01, 0.1926E-01)( -0.2819E-01, -0.7752E-02)( 0.3104E+01, 0.7411E-01)( ( -0.1179E+01, 0.1318E+00)( 0.3222E+00, 0.1414E-01)( 0.7456E+00, 0.2502E-01)( 0.9737E+00, 0.2359E-01)( 0.1099E+01, 0.1917E-01)( -0.2879E-01, -0.7630E-02)( 0.3111E+01, 0.7429E-01)( ( -0.1161E+01, 0.1318E+00)( 0.3241E+00, 0.1432E-01)( 0.7489E+00, 0.2517E-01)( 0.9768E+00, 0.2358E-01)( 0.1101E+01, 0.1907E-01)( -0.2967E-01, -0.7493E-02)( 0.3121E+01, 0.7465E-01)( ( -0.1138E+01, 0.1318E+00)( 0.3266E+00, 0.1458E-01)( 0.7532E+00, 0.2543E-01)( 0.9808E+00, 0.2363E-01)( 0.1104E+01, 0.1899E-01)( -0.3083E-01, -0.7374E-02)( 0.3134E+01, 0.7526E-01)( ( -0.1109E+01, 0.1318E+00)( 0.3297E+00, 0.1495E-01)( 0.7586E+00, 0.2584E-01)( 0.9858E+00, 0.2377E-01)( 0.1108E+01, 0.1896E-01)( -0.3227E-01, -0.7306E-02)( 0.3150E+01, 0.7621E-01)( ( -0.1075E+01, 0.1318E+00)( 0.3334E+00, 0.1544E-01)( 0.7651E+00, 0.2641E-01)( 0.9917E+00, 0.2403E-01)( 0.1113E+01, 0.1900E-01)( -0.3399E-01, -0.7318E-02)( 0.3169E+01, 0.7757E-01)( ( -0.1037E+01, 0.1318E+00)( 0.3379E+00, 0.1608E-01)( 0.7727E+00, 0.2720E-01)( 0.9987E+00, 0.2444E-01)( 0.1118E+01, 0.1912E-01)( -0.3601E-01, -0.7436E-02)( 0.3192E+01, 0.7940E-01)( ( -0.9938E+00, 0.1318E+00)( 0.3432E+00, 0.1691E-01)( 0.7816E+00, 0.2823E-01)( 0.1007E+01, 0.2500E-01)( 0.1125E+01, 0.1934E-01)( -0.3835E-01, -0.7682E-02)( 0.3218E+01, 0.8179E-01)( ( -0.9464E+00, 0.1318E+00)( 0.3493E+00, 0.1795E-01)( 0.7918E+00, 0.2954E-01)( 0.1016E+01, 0.2574E-01)( 0.1131E+01, 0.1966E-01)( -0.4105E-01, -0.8084E-02)( 0.3247E+01, 0.8481E-01)( ( -0.8949E+00, 0.1318E+00)( 0.3564E+00, 0.1927E-01)( 0.8034E+00, 0.3121E-01)( 0.1026E+01, 0.2669E-01)( 0.1139E+01, 0.2009E-01)( -0.4416E-01, -0.8680E-02)( 0.3281E+01, 0.8858E-01)( ( -0.8397E+00, 0.1318E+00)( 0.3646E+00, 0.2095E-01)( 0.8167E+00, 0.3330E-01)( 0.1037E+01, 0.2789E-01)( 0.1148E+01, 0.2064E-01)( -0.4778E-01, -0.9522E-02)( 0.3318E+01, 0.9325E-01)( ( -0.7810E+00, 0.1318E+00)( 0.3740E+00, 0.2311E-01)( 0.8317E+00, 0.3595E-01)( 0.1050E+01, 0.2937E-01)( 0.1157E+01, 0.2132E-01)( -0.5202E-01, -0.1069E-01)( 0.3360E+01, 0.9906E-01)( ( -0.7193E+00, 0.1318E+00)( 0.3850E+00, 0.2594E-01)( 0.8488E+00, 0.3935E-01)( 0.1064E+01, 0.3122E-01)( 0.1167E+01, 0.2217E-01)( -0.5704E-01, -0.1232E-01)( 0.3407E+01, 0.1063E+00)( ( -0.6548E+00, 0.1318E+00)( 0.3978E+00, 0.2976E-01)( 0.8683E+00, 0.4378E-01)( 0.1079E+01, 0.3356E-01)( 0.1178E+01, 0.2321E-01)( -0.6306E-01, -0.1463E-01)( 0.3460E+01, 0.1157E+00)( ( -0.5880E+00, 0.1318E+00)( 0.4128E+00, 0.3512E-01)( 0.8907E+00, 0.4975E-01)( 0.1096E+01, 0.3657E-01)( 0.1190E+01, 0.2453E-01)( -0.7040E-01, -0.1798E-01)( 0.3519E+01, 0.1280E+00)( ( -0.5194E+00, 0.1318E+00)( 0.4307E+00, 0.4308E-01)( 0.9166E+00, 0.5815E-01)( 0.1115E+01, 0.4059E-01)( 0.1203E+01, 0.2623E-01)( -0.7945E-01, -0.2307E-01)( 0.3586E+01, 0.1450E+00)( ( -0.4492E+00, 0.1318E+00)( 0.4519E+00, 0.5571E-01)( 0.9469E+00, 0.7065E-01)( 0.1137E+01, 0.4624E-01)( 0.1217E+01, 0.2853E-01)( -0.9067E-01, -0.3123E-01)( 0.3662E+01, 0.1699E+00)( ( -0.3779E+00, 0.1318E+00)( 0.4757E+00, 0.7732E-01)( 0.9819E+00, 0.9065E-01)( 0.1161E+01, 0.5471E-01)( 0.1232E+01, 0.3186E-01)( -0.1041E+00, -0.4523E-01)( 0.3747E+01, 0.2093E+00)( ( -0.3060E+00, 0.1318E+00)( 0.4956E+00, 0.1153E+00)( 0.1020E+01, 0.1249E+00)( 0.1187E+01, 0.6828E-01)( 0.1248E+01, 0.3703E-01)( -0.1171E+00, -0.7033E-01)( 0.3833E+01, 0.2752E+00)( ( -0.2339E+00, 0.1318E+00)( 0.4894E+00, 0.1678E+00)( 0.1048E+01, 0.1825E+00)( 0.1212E+01, 0.8952E-01)( 0.1263E+01, 0.4491E-01)( -0.1178E+00, -0.1109E+00)( 0.3894E+01, 0.3739E+00)( ( -0.1620E+00, 0.1318E+00)( 0.4471E+00, 0.1954E+00)( 0.1035E+01, 0.2525E+00)( 0.1227E+01, 0.1156E+00)( 0.1275E+01, 0.5383E-01)( -0.8757E-01, -0.1522E+00)( 0.3896E+01, 0.4651E+00)( ( -0.9077E-01, 0.1318E+00)( 0.4164E+00, 0.1770E+00)( 0.9834E+00, 0.2784E+00)( 0.1233E+01, 0.1351E+00)( 0.1284E+01, 0.5872E-01)( -0.3703E-01, -0.1594E+00)( 0.3879E+01, 0.4898E+00)( ( -0.2059E-01, 0.1318E+00)( 0.4246E+00, 0.1519E+00)( 0.9638E+00, 0.2557E+00)( 0.1242E+01, 0.1487E+00)( 0.1297E+01, 0.6052E-01)( -0.1020E-01, -0.1384E+00)( 0.3917E+01, 0.4785E+00)( ( 0.4808E-01, 0.1318E+00)( 0.4497E+00, 0.1441E+00)( 0.9766E+00, 0.2405E+00)( 0.1247E+01, 0.1638E+00)( 0.1311E+01, 0.6465E-01)( -0.8292E-03, -0.1244E+00)( 0.3984E+01, 0.4887E+00)( ( 0.1148E+00, 0.1318E+00)( 0.4817E+00, 0.1468E+00)( 0.1002E+01, 0.2285E+00)( 0.1249E+01, 0.1625E+00)( 0.1325E+01, 0.6778E-01)( 0.5502E-02, -0.1096E+00)( 0.4063E+01, 0.4960E+00)( ( 0.1793E+00, 0.1318E+00)( 0.5229E+00, 0.1653E+00)( 0.1048E+01, 0.2255E+00)( 0.1272E+01, 0.1534E+00)( 0.1341E+01, 0.6895E-01)( -0.3527E-03, -0.9483E-01)( 0.4184E+01, 0.5184E+00)( ( 0.2410E+00, 0.1318E+00)( 0.5639E+00, 0.2094E+00)( 0.1108E+01, 0.2471E+00)( 0.1311E+01, 0.1565E+00)( 0.1362E+01, 0.7206E-01)( -0.1614E-01, -0.9041E-01)( 0.4328E+01, 0.5947E+00)( ( 0.2997E+00, 0.1318E+00)( 0.5847E+00, 0.2811E+00)( 0.1165E+01, 0.3007E+00)( 0.1352E+01, 0.1777E+00)( 0.1384E+01, 0.8036E-01)( -0.3317E-01, -0.1003E+00)( 0.4453E+01, 0.7396E+00)( ( 0.3550E+00, 0.1318E+00)( 0.5636E+00, 0.3609E+00)( 0.1198E+01, 0.3817E+00)( 0.1384E+01, 0.2142E+00)( 0.1405E+01, 0.9391E-01)( -0.4291E-01, -0.1223E+00)( 0.4508E+01, 0.9284E+00)( ( 0.4064E+00, 0.1318E+00)( 0.5059E+00, 0.4137E+00)( 0.1194E+01, 0.4703E+00)( 0.1401E+01, 0.2569E+00)( 0.1419E+01, 0.1103E+00)( -0.4008E-01, -0.1494E+00)( 0.4480E+01, 0.1102E+01)( ( 0.4539E+00, 0.1318E+00)( 0.4432E+00, 0.4261E+00)( 0.1157E+01, 0.5429E+00)( 0.1403E+01, 0.2954E+00)( 0.1429E+01, 0.1263E+00)( -0.2557E-01, -0.1739E+00)( 0.4406E+01, 0.1217E+01)( ( 0.4969E+00, 0.1318E+00)( 0.3981E+00, 0.4129E+00)( 0.1102E+01, 0.5864E+00)( 0.1397E+01, 0.3248E+00)( 0.1433E+01, 0.1389E+00)( -0.3673E-02, -0.1911E+00)( 0.4326E+01, 0.1272E+01)( ( 0.5354E+00, 0.1318E+00)( 0.3730E+00, 0.3919E+00)( 0.1048E+01, 0.5995E+00)( 0.1388E+01, 0.3451E+00)( 0.1436E+01, 0.1472E+00)( 0.2035E-01, -0.1996E+00)( 0.4266E+01, 0.1284E+01)( ( 0.5690E+00, 0.1318E+00)( 0.3620E+00, 0.3724E+00)( 0.1010E+01, 0.5932E+00)( 0.1379E+01, 0.3577E+00)( 0.1440E+01, 0.1525E+00)( 0.4206E-01, -0.2010E+00)( 0.4233E+01, 0.1275E+01)( ( 0.5976E+00, 0.1318E+00)( 0.3590E+00, 0.3571E+00)( 0.9868E+00, 0.5803E+00)( 0.1372E+01, 0.3644E+00)( 0.1444E+01, 0.1562E+00)( 0.5951E-01, -0.1984E+00)( 0.4221E+01, 0.1260E+01)( ( 0.6209E+00, 0.1318E+00)( 0.3601E+00, 0.3461E+00)( 0.9755E+00, 0.5679E+00)( 0.1368E+01, 0.3672E+00)( 0.1448E+01, 0.1592E+00)( 0.7250E-01, -0.1941E+00)( 0.4224E+01, 0.1246E+01)( ( 0.6389E+00, 0.1318E+00)( 0.3628E+00, 0.3388E+00)( 0.9708E+00, 0.5585E+00)( 0.1367E+01, 0.3683E+00)( 0.1451E+01, 0.1615E+00)( 0.8152E-01, -0.1898E+00)( 0.4233E+01, 0.1237E+01)( ( 0.6514E+00, 0.1318E+00)( 0.3656E+00, 0.3342E+00)( 0.9695E+00, 0.5524E+00)( 0.1367E+01, 0.3687E+00)( 0.1454E+01, 0.1631E+00)( 0.8721E-01, -0.1864E+00)( 0.4243E+01, 0.1232E+01)( ( 0.6584E+00, 0.1318E+00)( 0.3674E+00, 0.3320E+00)( 0.9694E+00, 0.5492E+00)( 0.1368E+01, 0.3689E+00)( 0.1455E+01, 0.1641E+00)( 0.9015E-01, -0.1844E+00)( 0.4250E+01, 0.1230E+01)( ( 0.6635E+00, 0.1318E+00)( 0.3689E+00, 0.3304E+00)( 0.9696E+00, 0.5471E+00)( 0.1368E+01, 0.3691E+00)( 0.1456E+01, 0.1648E+00)( 0.9217E-01, -0.1829E+00)( 0.4255E+01, 0.1228E+01)( ( 0.6771E+00, 0.1318E+00)( 0.3734E+00, 0.3268E+00)( 0.9712E+00, 0.5420E+00)( 0.1370E+01, 0.3698E+00)( 0.1460E+01, 0.1668E+00)( 0.9718E-01, -0.1789E+00)( 0.4272E+01, 0.1227E+01)( ( 0.6984E+00, 0.1318E+00)( 0.3818E+00, 0.3230E+00)( 0.9761E+00, 0.5368E+00)( 0.1376E+01, 0.3721E+00)( 0.1465E+01, 0.1703E+00)( 0.1037E+00, -0.1727E+00)( 0.4302E+01, 0.1230E+01)( ( 0.7223E+00, 0.1318E+00)( 0.3927E+00, 0.3217E+00)( 0.9837E+00, 0.5357E+00)( 0.1383E+01, 0.3778E+00)( 0.1471E+01, 0.1753E+00)( 0.1094E+00, -0.1666E+00)( 0.4340E+01, 0.1244E+01)( ( 0.7425E+00, 0.1318E+00)( 0.4024E+00, 0.3234E+00)( 0.9899E+00, 0.5388E+00)( 0.1390E+01, 0.3856E+00)( 0.1477E+01, 0.1805E+00)( 0.1137E+00, -0.1627E+00)( 0.4372E+01, 0.1266E+01)( ( 0.7574E+00, 0.1318E+00)( 0.4094E+00, 0.3261E+00)( 0.9932E+00, 0.5431E+00)( 0.1393E+01, 0.3930E+00)( 0.1480E+01, 0.1848E+00)( 0.1170E+00, -0.1606E+00)( 0.4393E+01, 0.1286E+01)( ( 0.7499E+00, 0.1224E+00)( 0.4077E+00, 0.3200E+00)( 0.9947E+00, 0.5384E+00)( 0.1397E+01, 0.3864E+00)( 0.1481E+01, 0.1804E+00)( 0.1166E+00, -0.1635E+00)( 0.4397E+01, 0.1262E+01)( ( 0.7499E+00, 0.1035E+00)( 0.4120E+00, 0.3090E+00)( 0.1003E+01, 0.5312E+00)( 0.1408E+01, 0.3791E+00)( 0.1488E+01, 0.1753E+00)( 0.1185E+00, -0.1663E+00)( 0.4429E+01, 0.1228E+01)( ( 0.7499E+00, 0.8470E-01)( 0.4179E+00, 0.2951E+00)( 0.1017E+01, 0.5195E+00)( 0.1423E+01, 0.3675E+00)( 0.1495E+01, 0.1689E+00)( 0.1194E+00, -0.1666E+00)( 0.4473E+01, 0.1184E+01)( ( 0.7499E+00, 0.6588E-01)( 0.4275E+00, 0.2768E+00)( 0.1039E+01, 0.4998E+00)( 0.1445E+01, 0.3486E+00)( 0.1506E+01, 0.1597E+00)( 0.1183E+00, -0.1624E+00)( 0.4536E+01, 0.1122E+01)( ( 0.7499E+00, 0.4706E-01)( 0.4447E+00, 0.2501E+00)( 0.1079E+01, 0.4646E+00)( 0.1477E+01, 0.3156E+00)( 0.1520E+01, 0.1452E+00)( 0.1140E+00, -0.1499E+00)( 0.4634E+01, 0.1026E+01)( ( 0.7499E+00, 0.2823E-01)( 0.4781E+00, 0.2050E+00)( 0.1150E+01, 0.3964E+00)( 0.1526E+01, 0.2543E+00)( 0.1541E+01, 0.1196E+00)( 0.1040E+00, -0.1214E+00)( 0.4799E+01, 0.8540E+00)( ( 0.7499E+00, 0.9412E-02)( 0.5420E+00, 0.1097E+00)( 0.1289E+01, 0.2421E+00)( 0.1602E+01, 0.1304E+00)( 0.1575E+01, 0.6790E-01)( 0.8497E-01, -0.6138E-01)( 0.5093E+01, 0.4888E+00)( #Sb51 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kk # I1 : 13 # ISPIN : 1 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( -0.3262E+00, -0.6678E-03)( -0.6039E+00, -0.9437E-03)( 0.6933E+01, -0.1369E+00)( -0.1614E+01, -0.7993E-03)( -0.2738E-02, -0.4110E-05)( 0.4387E+01, -0.1393E+00)( ( -0.1200E+01, 0.1703E-01)( -0.3262E+00, -0.3391E-02)( -0.6039E+00, -0.4793E-02)( 0.6874E+01, -0.6897E+00)( -0.1614E+01, -0.4059E-02)( -0.2739E-02, -0.2079E-04)( 0.4327E+01, -0.7019E+00)( ( -0.1200E+01, 0.3914E-01)( -0.3260E+00, -0.7789E-02)( -0.6037E+00, -0.1101E-01)( 0.6619E+01, -0.1531E+01)( -0.1614E+01, -0.9331E-02)( -0.2742E-02, -0.4695E-04)( 0.4073E+01, -0.1559E+01)( ( -0.1200E+01, 0.6588E-01)( -0.3255E+00, -0.1309E-01)( -0.6034E+00, -0.1852E-01)( 0.6105E+01, -0.2393E+01)( -0.1614E+01, -0.1570E-01)( -0.2749E-02, -0.7617E-04)( 0.3560E+01, -0.2441E+01)( ( -0.1200E+01, 0.9262E-01)( -0.3249E+00, -0.1835E-01)( -0.6030E+00, -0.2601E-01)( 0.5458E+01, -0.3041E+01)( -0.1613E+01, -0.2206E-01)( -0.2756E-02, -0.1020E-03)( 0.2914E+01, -0.3108E+01)( ( -0.1200E+01, 0.1147E+00)( -0.3242E+00, -0.2267E-01)( -0.6024E+00, -0.3218E-01)( 0.4888E+01, -0.3417E+01)( -0.1613E+01, -0.2732E-01)( -0.2763E-02, -0.1209E-03)( 0.2346E+01, -0.3500E+01)( ( -0.1200E+01, 0.1284E+00)( -0.3238E+00, -0.2532E-01)( -0.6021E+00, -0.3599E-01)( 0.4539E+01, -0.3586E+01)( -0.1613E+01, -0.3057E-01)( -0.2766E-02, -0.1315E-03)( 0.1997E+01, -0.3678E+01)( ( -0.1198E+01, 0.1318E+00)( -0.3240E+00, -0.2603E-01)( -0.6024E+00, -0.3697E-01)( 0.4438E+01, -0.3579E+01)( -0.1613E+01, -0.3139E-01)( -0.2768E-02, -0.1336E-03)( 0.1896E+01, -0.3674E+01)( ( -0.1191E+01, 0.1318E+00)( -0.3253E+00, -0.2630E-01)( -0.6044E+00, -0.3718E-01)( 0.4367E+01, -0.3412E+01)( -0.1615E+01, -0.3149E-01)( -0.2774E-02, -0.1320E-03)( 0.1819E+01, -0.3507E+01)( ( -0.1179E+01, 0.1318E+00)( -0.3278E+00, -0.2680E-01)( -0.6079E+00, -0.3755E-01)( 0.4235E+01, -0.3136E+01)( -0.1618E+01, -0.3167E-01)( -0.2783E-02, -0.1295E-03)( 0.1678E+01, -0.3232E+01)( ( -0.1161E+01, 0.1318E+00)( -0.3314E+00, -0.2754E-01)( -0.6130E+00, -0.3811E-01)( 0.4039E+01, -0.2789E+01)( -0.1622E+01, -0.3194E-01)( -0.2797E-02, -0.1267E-03)( 0.1470E+01, -0.2886E+01)( ( -0.1138E+01, 0.1318E+00)( -0.3363E+00, -0.2856E-01)( -0.6198E+00, -0.3885E-01)( 0.3787E+01, -0.2411E+01)( -0.1628E+01, -0.3230E-01)( -0.2816E-02, -0.1244E-03)( 0.1200E+01, -0.2511E+01)( ( -0.1109E+01, 0.1318E+00)( -0.3424E+00, -0.2989E-01)( -0.6282E+00, -0.3982E-01)( 0.3490E+01, -0.2040E+01)( -0.1635E+01, -0.3274E-01)( -0.2840E-02, -0.1231E-03)( 0.8811E+00, -0.2142E+01)( ( -0.1075E+01, 0.1318E+00)( -0.3501E+00, -0.3160E-01)( -0.6384E+00, -0.4102E-01)( 0.3165E+01, -0.1699E+01)( -0.1643E+01, -0.3328E-01)( -0.2868E-02, -0.1235E-03)( 0.5306E+00, -0.1805E+01)( ( -0.1037E+01, 0.1318E+00)( -0.3593E+00, -0.3375E-01)( -0.6505E+00, -0.4249E-01)( 0.2832E+01, -0.1401E+01)( -0.1653E+01, -0.3391E-01)( -0.2902E-02, -0.1257E-03)( 0.1662E+00, -0.1512E+01)( ( -0.9938E+00, 0.1318E+00)( -0.3704E+00, -0.3646E-01)( -0.6645E+00, -0.4428E-01)( 0.2504E+01, -0.1151E+01)( -0.1664E+01, -0.3465E-01)( -0.2942E-02, -0.1302E-03)( -0.1977E+00, -0.1267E+01)( ( -0.9464E+00, 0.1318E+00)( -0.3837E+00, -0.3988E-01)( -0.6806E+00, -0.4644E-01)( 0.2193E+01, -0.9461E+00)( -0.1677E+01, -0.3550E-01)( -0.2988E-02, -0.1371E-03)( -0.5512E+00, -0.1068E+01)( ( -0.8949E+00, 0.1318E+00)( -0.3994E+00, -0.4422E-01)( -0.6990E+00, -0.4905E-01)( 0.1904E+01, -0.7804E+00)( -0.1691E+01, -0.3647E-01)( -0.3042E-02, -0.1467E-03)( -0.8888E+00, -0.9103E+00)( ( -0.8397E+00, 0.1318E+00)( -0.4182E+00, -0.4980E-01)( -0.7199E+00, -0.5221E-01)( 0.1639E+01, -0.6479E+00)( -0.1706E+01, -0.3756E-01)( -0.3104E-02, -0.1592E-03)( -0.1209E+01, -0.7876E+00)( ( -0.7810E+00, 0.1318E+00)( -0.4407E+00, -0.5708E-01)( -0.7436E+00, -0.5604E-01)( 0.1399E+01, -0.5423E+00)( -0.1723E+01, -0.3880E-01)( -0.3176E-02, -0.1750E-03)( -0.1512E+01, -0.6944E+00)( ( -0.7193E+00, 0.1318E+00)( -0.4678E+00, -0.6677E-01)( -0.7703E+00, -0.6072E-01)( 0.1183E+01, -0.4585E+00)( -0.1742E+01, -0.4019E-01)( -0.3260E-02, -0.1946E-03)( -0.1800E+01, -0.6264E+00)( ( -0.6548E+00, 0.1318E+00)( -0.5007E+00, -0.8005E-01)( -0.8007E+00, -0.6654E-01)( 0.9888E+00, -0.3919E+00)( -0.1762E+01, -0.4176E-01)( -0.3359E-02, -0.2181E-03)( -0.2078E+01, -0.5804E+00)( ( -0.5880E+00, 0.1318E+00)( -0.5412E+00, -0.9888E-01)( -0.8351E+00, -0.7387E-01)( 0.8137E+00, -0.3390E+00)( -0.1783E+01, -0.4354E-01)( -0.3476E-02, -0.2455E-03)( -0.2349E+01, -0.5555E+00)( ( -0.5194E+00, 0.1318E+00)( -0.5915E+00, -0.1268E+00)( -0.8743E+00, -0.8337E-01)( 0.6556E+00, -0.2972E+00)( -0.1806E+01, -0.4556E-01)( -0.3615E-02, -0.2747E-03)( -0.2620E+01, -0.5532E+00)( ( -0.4492E+00, 0.1318E+00)( -0.6541E+00, -0.1707E+00)( -0.9192E+00, -0.9612E-01)( 0.5122E+00, -0.2643E+00)( -0.1831E+01, -0.4791E-01)( -0.3786E-02, -0.2987E-03)( -0.2896E+01, -0.5793E+00)( ( -0.3779E+00, 0.1318E+00)( -0.7295E+00, -0.2442E+00)( -0.9707E+00, -0.1142E+00)( 0.3813E+00, -0.2390E+00)( -0.1857E+01, -0.5072E-01)( -0.4017E-02, -0.2988E-03)( -0.3180E+01, -0.6484E+00)( ( -0.3060E+00, 0.1318E+00)( -0.8043E+00, -0.3715E+00)( -0.1028E+01, -0.1413E+00)( 0.2612E+00, -0.2208E+00)( -0.1885E+01, -0.5426E-01)( -0.4414E-02, -0.2557E-03)( -0.3461E+01, -0.7881E+00)( ( -0.2339E+00, 0.1318E+00)( -0.8257E+00, -0.5626E+00)( -0.1087E+01, -0.1824E+00)( 0.1513E+00, -0.2096E+00)( -0.1914E+01, -0.5883E-01)( -0.5247E-02, -0.3673E-03)( -0.3680E+01, -0.1014E+01)( ( -0.1620E+00, 0.1318E+00)( -0.7579E+00, -0.7458E+00)( -0.1134E+01, -0.2330E+00)( 0.5335E-01, -0.2048E+00)( -0.1942E+01, -0.6405E-01)( -0.6296E-02, -0.1439E-02)( -0.3787E+01, -0.1249E+01)( ( -0.9077E-01, 0.1318E+00)( -0.6860E+00, -0.8946E+00)( -0.1171E+01, -0.2685E+00)( -0.3134E-01, -0.1998E+00)( -0.1971E+01, -0.6811E-01)( -0.6094E-02, -0.3224E-02)( -0.3865E+01, -0.1434E+01)( ( -0.2059E-01, 0.1318E+00)( -0.5832E+00, -0.1140E+01)( -0.1235E+01, -0.2873E+00)( -0.1122E+00, -0.1899E+00)( -0.2002E+01, -0.7070E-01)( -0.5053E-02, -0.3980E-02)( -0.3937E+01, -0.1692E+01)( ( 0.4808E-01, 0.1318E+00)( -0.2082E+00, -0.1379E+01)( -0.1333E+01, -0.3243E+00)( -0.1935E+00, -0.1823E+00)( -0.2035E+01, -0.7391E-01)( -0.4347E-02, -0.4139E-02)( -0.3774E+01, -0.1964E+01)( ( 0.1148E+00, 0.1318E+00)( 0.2754E+00, -0.1256E+01)( -0.1454E+01, -0.3915E+00)( -0.2730E+00, -0.1784E+00)( -0.2069E+01, -0.7764E-01)( -0.4033E-02, -0.3932E-02)( -0.3525E+01, -0.1907E+01)( ( 0.1793E+00, 0.1318E+00)( 0.5017E+00, -0.9157E+00)( -0.1596E+01, -0.5040E+00)( -0.3515E+00, -0.1788E+00)( -0.2104E+01, -0.8181E-01)( -0.4516E-02, -0.3933E-02)( -0.3554E+01, -0.1684E+01)( ( 0.2410E+00, 0.1318E+00)( 0.5050E+00, -0.6269E+00)( -0.1741E+01, -0.6904E+00)( -0.4284E+00, -0.1854E+00)( -0.2141E+01, -0.8725E-01)( -0.5249E-02, -0.4857E-02)( -0.3810E+01, -0.1595E+01)( ( 0.2997E+00, 0.1318E+00)( 0.4252E+00, -0.4528E+00)( -0.1837E+01, -0.9702E+00)( -0.5018E+00, -0.1994E+00)( -0.2178E+01, -0.9454E-01)( -0.5430E-02, -0.6701E-02)( -0.4097E+01, -0.1724E+01)( ( 0.3550E+00, 0.1318E+00)( 0.3387E+00, -0.3627E+00)( -0.1810E+01, -0.1307E+01)( -0.5687E+00, -0.2209E+00)( -0.2214E+01, -0.1038E+00)( -0.4391E-02, -0.8880E-02)( -0.4258E+01, -0.2004E+01)( ( 0.4064E+00, 0.1318E+00)( 0.2688E+00, -0.3209E+00)( -0.1638E+01, -0.1603E+01)( -0.6261E+00, -0.2479E+00)( -0.2248E+01, -0.1143E+00)( -0.2228E-02, -0.1033E-01)( -0.4246E+01, -0.2297E+01)( ( 0.4539E+00, 0.1318E+00)( 0.2180E+00, -0.3046E+00)( -0.1385E+01, -0.1780E+01)( -0.6728E+00, -0.2767E+00)( -0.2278E+01, -0.1249E+00)( 0.3478E-04, -0.1065E-01)( -0.4118E+01, -0.2497E+01)( ( 0.4969E+00, 0.1318E+00)( 0.1831E+00, -0.3024E+00)( -0.1135E+01, -0.1829E+01)( -0.7092E+00, -0.3042E+00)( -0.2306E+01, -0.1342E+00)( 0.1794E-02, -0.1050E-01)( -0.3965E+01, -0.2580E+01)( ( 0.5354E+00, 0.1318E+00)( 0.1621E+00, -0.3082E+00)( -0.9499E+00, -0.1788E+01)( -0.7365E+00, -0.3280E+00)( -0.2330E+01, -0.1418E+00)( 0.3307E-02, -0.1040E-01)( -0.3851E+01, -0.2576E+01)( ( 0.5690E+00, 0.1318E+00)( 0.1534E+00, -0.3172E+00)( -0.8474E+00, -0.1714E+01)( -0.7568E+00, -0.3463E+00)( -0.2353E+01, -0.1478E+00)( 0.4878E-02, -0.1029E-01)( -0.3799E+01, -0.2535E+01)( ( 0.5976E+00, 0.1318E+00)( 0.1545E+00, -0.3252E+00)( -0.8100E+00, -0.1649E+01)( -0.7723E+00, -0.3586E+00)( -0.2373E+01, -0.1526E+00)( 0.6495E-02, -0.9998E-02)( -0.3794E+01, -0.2496E+01)( ( 0.6209E+00, 0.1318E+00)( 0.1614E+00, -0.3294E+00)( -0.8100E+00, -0.1610E+01)( -0.7850E+00, -0.3658E+00)( -0.2390E+01, -0.1565E+00)( 0.7973E-02, -0.9480E-02)( -0.3816E+01, -0.2471E+01)( ( 0.6389E+00, 0.1318E+00)( 0.1698E+00, -0.3298E+00)( -0.8247E+00, -0.1593E+01)( -0.7955E+00, -0.3695E+00)( -0.2404E+01, -0.1595E+00)( 0.9155E-02, -0.8855E-02)( -0.3845E+01, -0.2461E+01)( ( 0.6514E+00, 0.1318E+00)( 0.1767E+00, -0.3280E+00)( -0.8404E+00, -0.1591E+01)( -0.8036E+00, -0.3713E+00)( -0.2414E+01, -0.1616E+00)( 0.9970E-02, -0.8292E-02)( -0.3871E+01, -0.2460E+01)( ( 0.6584E+00, 0.1318E+00)( 0.1807E+00, -0.3263E+00)( -0.8505E+00, -0.1594E+01)( -0.8085E+00, -0.3720E+00)( -0.2420E+01, -0.1629E+00)( 0.1041E-01, -0.7931E-02)( -0.3887E+01, -0.2463E+01)( ( 0.6635E+00, 0.1318E+00)( 0.1836E+00, -0.3246E+00)( -0.8581E+00, -0.1597E+01)( -0.8122E+00, -0.3725E+00)( -0.2424E+01, -0.1638E+00)( 0.1073E-01, -0.7650E-02)( -0.3900E+01, -0.2466E+01)( ( 0.6771E+00, 0.1318E+00)( 0.1914E+00, -0.3187E+00)( -0.8795E+00, -0.1615E+01)( -0.8230E+00, -0.3734E+00)( -0.2435E+01, -0.1664E+00)( 0.1154E-01, -0.6805E-02)( -0.3935E+01, -0.2480E+01)( ( 0.6984E+00, 0.1318E+00)( 0.2019E+00, -0.3054E+00)( -0.9097E+00, -0.1665E+01)( -0.8425E+00, -0.3747E+00)( -0.2454E+01, -0.1707E+00)( 0.1265E-01, -0.5273E-02)( -0.3991E+01, -0.2522E+01)( ( 0.7223E+00, 0.1318E+00)( 0.2095E+00, -0.2866E+00)( -0.9274E+00, -0.1755E+01)( -0.8680E+00, -0.3772E+00)( -0.2475E+01, -0.1764E+00)( 0.1361E-01, -0.3300E-02)( -0.4047E+01, -0.2599E+01)( ( 0.7425E+00, 0.1318E+00)( 0.2119E+00, -0.2692E+00)( -0.9177E+00, -0.1854E+01)( -0.8923E+00, -0.3812E+00)( -0.2494E+01, -0.1819E+00)( 0.1416E-01, -0.1471E-02)( -0.4078E+01, -0.2688E+01)( ( 0.7574E+00, 0.1318E+00)( 0.2116E+00, -0.2565E+00)( -0.8911E+00, -0.1936E+01)( -0.9113E+00, -0.3856E+00)( -0.2508E+01, -0.1864E+00)( 0.1441E-01, -0.6303E-04)( -0.4084E+01, -0.2764E+01)( ( 0.7499E+00, 0.1224E+00)( 0.2203E+00, -0.2625E+00)( -0.9620E+00, -0.1910E+01)( -0.9042E+00, -0.3710E+00)( -0.2504E+01, -0.1752E+00)( 0.1522E-01, -0.9471E-03)( -0.4134E+01, -0.2720E+01)( ( 0.7499E+00, 0.1035E+00)( 0.2394E+00, -0.2609E+00)( -0.1100E+01, -0.1934E+01)( -0.9086E+00, -0.3447E+00)( -0.2509E+01, -0.1569E+00)( 0.1722E-01, -0.1333E-02)( -0.4261E+01, -0.2697E+01)( ( 0.7499E+00, 0.8470E-01)( 0.2625E+00, -0.2566E+00)( -0.1287E+01, -0.1940E+01)( -0.9119E+00, -0.3152E+00)( -0.2515E+01, -0.1377E+00)( 0.1948E-01, -0.1774E-02)( -0.4432E+01, -0.2651E+01)( ( 0.7499E+00, 0.6588E-01)( 0.2905E+00, -0.2464E+00)( -0.1547E+01, -0.1915E+01)( -0.9150E+00, -0.2808E+00)( -0.2521E+01, -0.1173E+00)( 0.2200E-01, -0.2237E-02)( -0.4670E+01, -0.2561E+01)( ( 0.7499E+00, 0.4706E-01)( 0.3238E+00, -0.2240E+00)( -0.1915E+01, -0.1823E+01)( -0.9199E+00, -0.2384E+00)( -0.2527E+01, -0.9464E-01)( 0.2474E-01, -0.2658E-02)( -0.5014E+01, -0.2383E+01)( ( 0.7499E+00, 0.2823E-01)( 0.3594E+00, -0.1774E+00)( -0.2451E+01, -0.1581E+01)( -0.9316E+00, -0.1820E+00)( -0.2536E+01, -0.6777E-01)( 0.2749E-01, -0.2980E-02)( -0.5532E+01, -0.2011E+01)( ( 0.7499E+00, 0.9412E-02)( 0.3820E+00, -0.8578E-01)( -0.3219E+01, -0.9302E+00)( -0.9634E+00, -0.9654E-01)( -0.2550E+01, -0.3099E-01)( 0.2889E-01, -0.3136E-02)( -0.6321E+01, -0.1147E+01)( #Sb51 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kk # I1 : 13 # ISPIN : 2 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( 0.3262E+00, 0.6678E-03)( 0.6039E+00, 0.9437E-03)( -0.6933E+01, 0.1369E+00)( 0.1614E+01, 0.7993E-03)( 0.2738E-02, 0.4110E-05)( -0.4387E+01, 0.1393E+00)( ( -0.1200E+01, 0.1703E-01)( 0.3262E+00, 0.3391E-02)( 0.6039E+00, 0.4793E-02)( -0.6874E+01, 0.6897E+00)( 0.1614E+01, 0.4059E-02)( 0.2739E-02, 0.2079E-04)( -0.4327E+01, 0.7019E+00)( ( -0.1200E+01, 0.3914E-01)( 0.3260E+00, 0.7789E-02)( 0.6037E+00, 0.1101E-01)( -0.6619E+01, 0.1531E+01)( 0.1614E+01, 0.9331E-02)( 0.2742E-02, 0.4695E-04)( -0.4073E+01, 0.1559E+01)( ( -0.1200E+01, 0.6588E-01)( 0.3255E+00, 0.1309E-01)( 0.6034E+00, 0.1852E-01)( -0.6105E+01, 0.2393E+01)( 0.1614E+01, 0.1570E-01)( 0.2749E-02, 0.7617E-04)( -0.3560E+01, 0.2441E+01)( ( -0.1200E+01, 0.9262E-01)( 0.3249E+00, 0.1835E-01)( 0.6030E+00, 0.2601E-01)( -0.5458E+01, 0.3041E+01)( 0.1613E+01, 0.2206E-01)( 0.2756E-02, 0.1020E-03)( -0.2914E+01, 0.3108E+01)( ( -0.1200E+01, 0.1147E+00)( 0.3242E+00, 0.2267E-01)( 0.6024E+00, 0.3218E-01)( -0.4888E+01, 0.3417E+01)( 0.1613E+01, 0.2732E-01)( 0.2763E-02, 0.1209E-03)( -0.2346E+01, 0.3500E+01)( ( -0.1200E+01, 0.1284E+00)( 0.3238E+00, 0.2532E-01)( 0.6021E+00, 0.3599E-01)( -0.4539E+01, 0.3586E+01)( 0.1613E+01, 0.3057E-01)( 0.2766E-02, 0.1315E-03)( -0.1997E+01, 0.3678E+01)( ( -0.1198E+01, 0.1318E+00)( 0.3240E+00, 0.2603E-01)( 0.6024E+00, 0.3697E-01)( -0.4438E+01, 0.3579E+01)( 0.1613E+01, 0.3139E-01)( 0.2768E-02, 0.1336E-03)( -0.1896E+01, 0.3674E+01)( ( -0.1191E+01, 0.1318E+00)( 0.3253E+00, 0.2630E-01)( 0.6044E+00, 0.3718E-01)( -0.4367E+01, 0.3412E+01)( 0.1615E+01, 0.3149E-01)( 0.2774E-02, 0.1320E-03)( -0.1819E+01, 0.3507E+01)( ( -0.1179E+01, 0.1318E+00)( 0.3278E+00, 0.2680E-01)( 0.6079E+00, 0.3755E-01)( -0.4235E+01, 0.3136E+01)( 0.1618E+01, 0.3167E-01)( 0.2783E-02, 0.1295E-03)( -0.1678E+01, 0.3232E+01)( ( -0.1161E+01, 0.1318E+00)( 0.3314E+00, 0.2754E-01)( 0.6130E+00, 0.3811E-01)( -0.4039E+01, 0.2789E+01)( 0.1622E+01, 0.3194E-01)( 0.2797E-02, 0.1267E-03)( -0.1470E+01, 0.2886E+01)( ( -0.1138E+01, 0.1318E+00)( 0.3363E+00, 0.2856E-01)( 0.6198E+00, 0.3885E-01)( -0.3787E+01, 0.2411E+01)( 0.1628E+01, 0.3230E-01)( 0.2816E-02, 0.1244E-03)( -0.1200E+01, 0.2511E+01)( ( -0.1109E+01, 0.1318E+00)( 0.3424E+00, 0.2989E-01)( 0.6282E+00, 0.3982E-01)( -0.3490E+01, 0.2040E+01)( 0.1635E+01, 0.3274E-01)( 0.2840E-02, 0.1231E-03)( -0.8811E+00, 0.2142E+01)( ( -0.1075E+01, 0.1318E+00)( 0.3501E+00, 0.3160E-01)( 0.6384E+00, 0.4102E-01)( -0.3165E+01, 0.1699E+01)( 0.1643E+01, 0.3328E-01)( 0.2868E-02, 0.1235E-03)( -0.5306E+00, 0.1805E+01)( ( -0.1037E+01, 0.1318E+00)( 0.3593E+00, 0.3375E-01)( 0.6505E+00, 0.4249E-01)( -0.2832E+01, 0.1401E+01)( 0.1653E+01, 0.3391E-01)( 0.2902E-02, 0.1257E-03)( -0.1662E+00, 0.1512E+01)( ( -0.9938E+00, 0.1318E+00)( 0.3704E+00, 0.3646E-01)( 0.6645E+00, 0.4428E-01)( -0.2504E+01, 0.1151E+01)( 0.1664E+01, 0.3465E-01)( 0.2942E-02, 0.1302E-03)( 0.1977E+00, 0.1267E+01)( ( -0.9464E+00, 0.1318E+00)( 0.3837E+00, 0.3988E-01)( 0.6806E+00, 0.4644E-01)( -0.2193E+01, 0.9461E+00)( 0.1677E+01, 0.3550E-01)( 0.2988E-02, 0.1371E-03)( 0.5512E+00, 0.1068E+01)( ( -0.8949E+00, 0.1318E+00)( 0.3994E+00, 0.4422E-01)( 0.6990E+00, 0.4905E-01)( -0.1904E+01, 0.7804E+00)( 0.1691E+01, 0.3647E-01)( 0.3042E-02, 0.1467E-03)( 0.8888E+00, 0.9103E+00)( ( -0.8397E+00, 0.1318E+00)( 0.4182E+00, 0.4980E-01)( 0.7199E+00, 0.5221E-01)( -0.1639E+01, 0.6479E+00)( 0.1706E+01, 0.3756E-01)( 0.3104E-02, 0.1592E-03)( 0.1209E+01, 0.7876E+00)( ( -0.7810E+00, 0.1318E+00)( 0.4407E+00, 0.5708E-01)( 0.7436E+00, 0.5604E-01)( -0.1399E+01, 0.5423E+00)( 0.1723E+01, 0.3880E-01)( 0.3176E-02, 0.1750E-03)( 0.1512E+01, 0.6944E+00)( ( -0.7193E+00, 0.1318E+00)( 0.4678E+00, 0.6677E-01)( 0.7703E+00, 0.6072E-01)( -0.1183E+01, 0.4585E+00)( 0.1742E+01, 0.4019E-01)( 0.3260E-02, 0.1946E-03)( 0.1800E+01, 0.6264E+00)( ( -0.6548E+00, 0.1318E+00)( 0.5007E+00, 0.8005E-01)( 0.8007E+00, 0.6654E-01)( -0.9888E+00, 0.3919E+00)( 0.1762E+01, 0.4176E-01)( 0.3359E-02, 0.2181E-03)( 0.2078E+01, 0.5804E+00)( ( -0.5880E+00, 0.1318E+00)( 0.5412E+00, 0.9888E-01)( 0.8351E+00, 0.7387E-01)( -0.8137E+00, 0.3390E+00)( 0.1783E+01, 0.4354E-01)( 0.3476E-02, 0.2455E-03)( 0.2349E+01, 0.5555E+00)( ( -0.5194E+00, 0.1318E+00)( 0.5915E+00, 0.1268E+00)( 0.8743E+00, 0.8337E-01)( -0.6556E+00, 0.2972E+00)( 0.1806E+01, 0.4556E-01)( 0.3615E-02, 0.2747E-03)( 0.2620E+01, 0.5532E+00)( ( -0.4492E+00, 0.1318E+00)( 0.6541E+00, 0.1707E+00)( 0.9192E+00, 0.9612E-01)( -0.5122E+00, 0.2643E+00)( 0.1831E+01, 0.4791E-01)( 0.3786E-02, 0.2987E-03)( 0.2896E+01, 0.5793E+00)( ( -0.3779E+00, 0.1318E+00)( 0.7295E+00, 0.2442E+00)( 0.9707E+00, 0.1142E+00)( -0.3813E+00, 0.2390E+00)( 0.1857E+01, 0.5072E-01)( 0.4017E-02, 0.2988E-03)( 0.3180E+01, 0.6484E+00)( ( -0.3060E+00, 0.1318E+00)( 0.8043E+00, 0.3715E+00)( 0.1028E+01, 0.1413E+00)( -0.2612E+00, 0.2208E+00)( 0.1885E+01, 0.5426E-01)( 0.4414E-02, 0.2557E-03)( 0.3461E+01, 0.7881E+00)( ( -0.2339E+00, 0.1318E+00)( 0.8257E+00, 0.5626E+00)( 0.1087E+01, 0.1824E+00)( -0.1513E+00, 0.2096E+00)( 0.1914E+01, 0.5883E-01)( 0.5247E-02, 0.3673E-03)( 0.3680E+01, 0.1014E+01)( ( -0.1620E+00, 0.1318E+00)( 0.7579E+00, 0.7458E+00)( 0.1134E+01, 0.2330E+00)( -0.5335E-01, 0.2048E+00)( 0.1942E+01, 0.6405E-01)( 0.6296E-02, 0.1439E-02)( 0.3787E+01, 0.1249E+01)( ( -0.9077E-01, 0.1318E+00)( 0.6860E+00, 0.8946E+00)( 0.1171E+01, 0.2685E+00)( 0.3134E-01, 0.1998E+00)( 0.1971E+01, 0.6811E-01)( 0.6094E-02, 0.3224E-02)( 0.3865E+01, 0.1434E+01)( ( -0.2059E-01, 0.1318E+00)( 0.5832E+00, 0.1140E+01)( 0.1235E+01, 0.2873E+00)( 0.1122E+00, 0.1899E+00)( 0.2002E+01, 0.7070E-01)( 0.5053E-02, 0.3980E-02)( 0.3937E+01, 0.1692E+01)( ( 0.4808E-01, 0.1318E+00)( 0.2082E+00, 0.1379E+01)( 0.1333E+01, 0.3243E+00)( 0.1935E+00, 0.1823E+00)( 0.2035E+01, 0.7391E-01)( 0.4347E-02, 0.4139E-02)( 0.3774E+01, 0.1964E+01)( ( 0.1148E+00, 0.1318E+00)( -0.2754E+00, 0.1256E+01)( 0.1454E+01, 0.3915E+00)( 0.2730E+00, 0.1784E+00)( 0.2069E+01, 0.7764E-01)( 0.4033E-02, 0.3932E-02)( 0.3525E+01, 0.1907E+01)( ( 0.1793E+00, 0.1318E+00)( -0.5017E+00, 0.9157E+00)( 0.1596E+01, 0.5040E+00)( 0.3515E+00, 0.1788E+00)( 0.2104E+01, 0.8181E-01)( 0.4516E-02, 0.3933E-02)( 0.3554E+01, 0.1684E+01)( ( 0.2410E+00, 0.1318E+00)( -0.5050E+00, 0.6269E+00)( 0.1741E+01, 0.6904E+00)( 0.4284E+00, 0.1854E+00)( 0.2141E+01, 0.8725E-01)( 0.5249E-02, 0.4857E-02)( 0.3810E+01, 0.1595E+01)( ( 0.2997E+00, 0.1318E+00)( -0.4252E+00, 0.4528E+00)( 0.1837E+01, 0.9702E+00)( 0.5018E+00, 0.1994E+00)( 0.2178E+01, 0.9454E-01)( 0.5430E-02, 0.6701E-02)( 0.4097E+01, 0.1724E+01)( ( 0.3550E+00, 0.1318E+00)( -0.3387E+00, 0.3627E+00)( 0.1810E+01, 0.1307E+01)( 0.5687E+00, 0.2209E+00)( 0.2214E+01, 0.1038E+00)( 0.4391E-02, 0.8880E-02)( 0.4258E+01, 0.2004E+01)( ( 0.4064E+00, 0.1318E+00)( -0.2688E+00, 0.3209E+00)( 0.1638E+01, 0.1603E+01)( 0.6261E+00, 0.2479E+00)( 0.2248E+01, 0.1143E+00)( 0.2228E-02, 0.1033E-01)( 0.4246E+01, 0.2297E+01)( ( 0.4539E+00, 0.1318E+00)( -0.2180E+00, 0.3046E+00)( 0.1385E+01, 0.1780E+01)( 0.6728E+00, 0.2767E+00)( 0.2278E+01, 0.1249E+00)( -0.3478E-04, 0.1065E-01)( 0.4118E+01, 0.2497E+01)( ( 0.4969E+00, 0.1318E+00)( -0.1831E+00, 0.3024E+00)( 0.1135E+01, 0.1829E+01)( 0.7092E+00, 0.3042E+00)( 0.2306E+01, 0.1342E+00)( -0.1794E-02, 0.1050E-01)( 0.3965E+01, 0.2580E+01)( ( 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0.2414E+01, 0.1616E+00)( -0.9970E-02, 0.8292E-02)( 0.3871E+01, 0.2460E+01)( ( 0.6584E+00, 0.1318E+00)( -0.1807E+00, 0.3263E+00)( 0.8505E+00, 0.1594E+01)( 0.8085E+00, 0.3720E+00)( 0.2420E+01, 0.1629E+00)( -0.1041E-01, 0.7931E-02)( 0.3887E+01, 0.2463E+01)( ( 0.6635E+00, 0.1318E+00)( -0.1836E+00, 0.3246E+00)( 0.8581E+00, 0.1597E+01)( 0.8122E+00, 0.3725E+00)( 0.2424E+01, 0.1638E+00)( -0.1073E-01, 0.7650E-02)( 0.3900E+01, 0.2466E+01)( ( 0.6771E+00, 0.1318E+00)( -0.1914E+00, 0.3187E+00)( 0.8795E+00, 0.1615E+01)( 0.8230E+00, 0.3734E+00)( 0.2435E+01, 0.1664E+00)( -0.1154E-01, 0.6805E-02)( 0.3935E+01, 0.2480E+01)( ( 0.6984E+00, 0.1318E+00)( -0.2019E+00, 0.3054E+00)( 0.9097E+00, 0.1665E+01)( 0.8425E+00, 0.3747E+00)( 0.2454E+01, 0.1707E+00)( -0.1265E-01, 0.5273E-02)( 0.3991E+01, 0.2522E+01)( ( 0.7223E+00, 0.1318E+00)( -0.2095E+00, 0.2866E+00)( 0.9274E+00, 0.1755E+01)( 0.8680E+00, 0.3772E+00)( 0.2475E+01, 0.1764E+00)( -0.1361E-01, 0.3300E-02)( 0.4047E+01, 0.2599E+01)( ( 0.7425E+00, 0.1318E+00)( -0.2119E+00, 0.2692E+00)( 0.9177E+00, 0.1854E+01)( 0.8923E+00, 0.3812E+00)( 0.2494E+01, 0.1819E+00)( -0.1416E-01, 0.1471E-02)( 0.4078E+01, 0.2688E+01)( ( 0.7574E+00, 0.1318E+00)( -0.2116E+00, 0.2565E+00)( 0.8911E+00, 0.1936E+01)( 0.9113E+00, 0.3856E+00)( 0.2508E+01, 0.1864E+00)( -0.1441E-01, 0.6303E-04)( 0.4084E+01, 0.2764E+01)( ( 0.7499E+00, 0.1224E+00)( -0.2203E+00, 0.2625E+00)( 0.9620E+00, 0.1910E+01)( 0.9042E+00, 0.3710E+00)( 0.2504E+01, 0.1752E+00)( -0.1522E-01, 0.9471E-03)( 0.4134E+01, 0.2720E+01)( ( 0.7499E+00, 0.1035E+00)( -0.2394E+00, 0.2609E+00)( 0.1100E+01, 0.1934E+01)( 0.9086E+00, 0.3447E+00)( 0.2509E+01, 0.1569E+00)( -0.1722E-01, 0.1333E-02)( 0.4261E+01, 0.2697E+01)( ( 0.7499E+00, 0.8470E-01)( -0.2625E+00, 0.2566E+00)( 0.1287E+01, 0.1940E+01)( 0.9119E+00, 0.3152E+00)( 0.2515E+01, 0.1377E+00)( -0.1948E-01, 0.1774E-02)( 0.4432E+01, 0.2651E+01)( ( 0.7499E+00, 0.6588E-01)( -0.2905E+00, 0.2464E+00)( 0.1547E+01, 0.1915E+01)( 0.9150E+00, 0.2808E+00)( 0.2521E+01, 0.1173E+00)( -0.2200E-01, 0.2237E-02)( 0.4670E+01, 0.2561E+01)( ( 0.7499E+00, 0.4706E-01)( -0.3238E+00, 0.2240E+00)( 0.1915E+01, 0.1823E+01)( 0.9199E+00, 0.2384E+00)( 0.2527E+01, 0.9464E-01)( -0.2474E-01, 0.2658E-02)( 0.5014E+01, 0.2383E+01)( ( 0.7499E+00, 0.2823E-01)( -0.3594E+00, 0.1774E+00)( 0.2451E+01, 0.1581E+01)( 0.9316E+00, 0.1820E+00)( 0.2536E+01, 0.6777E-01)( -0.2749E-01, 0.2980E-02)( 0.5532E+01, 0.2011E+01)( ( 0.7499E+00, 0.9412E-02)( -0.3820E+00, 0.8578E-01)( 0.3219E+01, 0.9302E+00)( 0.9634E+00, 0.9654E-01)( 0.2550E+01, 0.3099E-01)( -0.2889E-01, 0.3136E-02)( 0.6321E+01, 0.1147E+01)( #Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kk # I1 : 14 # ISPIN : 1 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( -0.3143E+00, -0.3370E-03)( -0.7303E+00, -0.6035E-03)( -0.9584E+00, -0.5747E-03)( -0.1085E+01, -0.4658E-03)( 0.8049E-02, 0.8266E-04)( -0.3080E+01, -0.1898E-02)( ( -0.1200E+01, 0.1703E-01)( -0.3143E+00, -0.1710E-02)( -0.7303E+00, -0.3062E-02)( -0.9584E+00, -0.2915E-02)( -0.1085E+01, -0.2363E-02)( 0.8063E-02, 0.4183E-03)( -0.3080E+01, -0.9633E-02)( ( -0.1200E+01, 0.3914E-01)( -0.3143E+00, -0.3919E-02)( -0.7303E+00, -0.7011E-02)( -0.9585E+00, -0.6670E-02)( -0.1085E+01, -0.5404E-02)( 0.8121E-02, 0.9472E-03)( -0.3080E+01, -0.2206E-01)( ( -0.1200E+01, 0.6588E-01)( -0.3142E+00, -0.6555E-02)( -0.7304E+00, -0.1170E-01)( -0.9586E+00, -0.1112E-01)( -0.1086E+01, -0.9001E-02)( 0.8238E-02, 0.1545E-02)( -0.3081E+01, -0.3683E-01)( ( -0.1200E+01, 0.9262E-01)( -0.3142E+00, -0.9140E-02)( -0.7304E+00, -0.1628E-01)( -0.9588E+00, -0.1544E-01)( -0.1086E+01, -0.1249E-01)( 0.8382E-02, 0.2085E-02)( -0.3081E+01, -0.5126E-01)( ( -0.1200E+01, 0.1147E+00)( -0.3141E+00, -0.1124E-01)( -0.7304E+00, -0.1998E-01)( -0.9589E+00, -0.1892E-01)( -0.1086E+01, -0.1529E-01)( 0.8504E-02, 0.2488E-02)( -0.3081E+01, -0.6293E-01)( ( -0.1200E+01, 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-0.2329E-01)( -0.9688E+00, -0.2160E-01)( -0.1094E+01, -0.1720E-01)( 0.9639E-02, 0.2566E-02)( -0.3114E+01, -0.7291E-01)( ( -0.1109E+01, 0.1318E+00)( -0.3228E+00, -0.1371E-01)( -0.7458E+00, -0.2365E-01)( -0.9733E+00, -0.2175E-01)( -0.1098E+01, -0.1722E-01)( 0.1013E-01, 0.2528E-02)( -0.3129E+01, -0.7380E-01)( ( -0.1075E+01, 0.1318E+00)( -0.3263E+00, -0.1414E-01)( -0.7518E+00, -0.2417E-01)( -0.9788E+00, -0.2201E-01)( -0.1102E+01, -0.1729E-01)( 0.1072E-01, 0.2519E-02)( -0.3148E+01, -0.7508E-01)( ( -0.1037E+01, 0.1318E+00)( -0.3304E+00, -0.1469E-01)( -0.7588E+00, -0.2486E-01)( -0.9852E+00, -0.2238E-01)( -0.1107E+01, -0.1744E-01)( 0.1141E-01, 0.2547E-02)( -0.3170E+01, -0.7682E-01)( ( -0.9938E+00, 0.1318E+00)( -0.3352E+00, -0.1540E-01)( -0.7669E+00, -0.2575E-01)( -0.9925E+00, -0.2289E-01)( -0.1112E+01, -0.1766E-01)( 0.1221E-01, 0.2618E-02)( -0.3195E+01, -0.7908E-01)( ( -0.9464E+00, 0.1318E+00)( -0.3408E+00, -0.1628E-01)( -0.7762E+00, -0.2688E-01)( -0.1001E+01, -0.2355E-01)( -0.1119E+01, -0.1796E-01)( 0.1313E-01, 0.2742E-02)( -0.3223E+01, -0.8194E-01)( ( -0.8949E+00, 0.1318E+00)( -0.3473E+00, -0.1739E-01)( -0.7868E+00, -0.2829E-01)( -0.1010E+01, -0.2437E-01)( -0.1126E+01, -0.1836E-01)( 0.1418E-01, 0.2928E-02)( -0.3256E+01, -0.8548E-01)( ( -0.8397E+00, 0.1318E+00)( -0.3546E+00, -0.1878E-01)( -0.7988E+00, -0.3004E-01)( -0.1020E+01, -0.2539E-01)( -0.1134E+01, -0.1884E-01)( 0.1541E-01, 0.3193E-02)( -0.3292E+01, -0.8986E-01)( ( -0.7810E+00, 0.1318E+00)( -0.3631E+00, -0.2055E-01)( -0.8124E+00, -0.3221E-01)( -0.1032E+01, -0.2662E-01)( -0.1142E+01, -0.1944E-01)( 0.1683E-01, 0.3559E-02)( -0.3332E+01, -0.9526E-01)( ( -0.7193E+00, 0.1318E+00)( -0.3729E+00, -0.2282E-01)( -0.8277E+00, -0.3495E-01)( -0.1044E+01, -0.2813E-01)( -0.1151E+01, -0.2014E-01)( 0.1851E-01, 0.4062E-02)( -0.3378E+01, -0.1020E+00)( ( -0.6548E+00, 0.1318E+00)( -0.3842E+00, -0.2583E-01)( -0.8451E+00, -0.3846E-01)( -0.1058E+01, -0.2998E-01)( -0.1161E+01, -0.2100E-01)( 0.2051E-01, 0.4760E-02)( -0.3428E+01, 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-0.1561E+00)( -0.5463E-01, 0.8096E-01)( -0.4324E+01, -0.1191E+01)( ( 0.7499E+00, 0.1035E+00)( -0.4510E+00, -0.2954E+00)( -0.1006E+01, -0.4504E+00)( -0.1362E+01, -0.3349E+00)( -0.1460E+01, -0.1507E+00)( -0.5949E-01, 0.8201E-01)( -0.4338E+01, -0.1149E+01)( ( 0.7499E+00, 0.8470E-01)( -0.4522E+00, -0.2780E+00)( -0.1007E+01, -0.4314E+00)( -0.1365E+01, -0.3223E+00)( -0.1464E+01, -0.1439E+00)( -0.6577E-01, 0.8126E-01)( -0.4354E+01, -0.1094E+01)( ( 0.7499E+00, 0.6588E-01)( -0.4537E+00, -0.2558E+00)( -0.1012E+01, -0.4025E+00)( -0.1370E+01, -0.3030E+00)( -0.1469E+01, -0.1345E+00)( -0.7377E-01, 0.7746E-01)( -0.4379E+01, -0.1018E+01)( ( 0.7499E+00, 0.4706E-01)( -0.4582E+00, -0.2261E+00)( -0.1024E+01, -0.3564E+00)( -0.1379E+01, -0.2717E+00)( -0.1476E+01, -0.1202E+00)( -0.8350E-01, 0.6844E-01)( -0.4421E+01, -0.9061E+00)( ( 0.7499E+00, 0.2823E-01)( -0.4730E+00, -0.1843E+00)( -0.1054E+01, -0.2788E+00)( -0.1399E+01, -0.2185E+00)( -0.1487E+01, -0.9566E-01)( -0.9414E-01, 0.5050E-01)( -0.4507E+01, -0.7268E+00)( ( 0.7499E+00, 0.9412E-02)( -0.5194E+00, -0.1163E+00)( -0.1113E+01, -0.1376E+00)( -0.1444E+01, -0.1205E+00)( -0.1507E+01, -0.4775E-01)( -0.1038E+00, 0.1855E-01)( -0.4687E+01, -0.4036E+00)( #Vac0 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kk # I1 : 14 # ISPIN : 2 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( 0.3143E+00, 0.3370E-03)( 0.7303E+00, 0.6035E-03)( 0.9584E+00, 0.5747E-03)( 0.1085E+01, 0.4658E-03)( -0.8049E-02, -0.8266E-04)( 0.3080E+01, 0.1898E-02)( ( -0.1200E+01, 0.1703E-01)( 0.3143E+00, 0.1710E-02)( 0.7303E+00, 0.3062E-02)( 0.9584E+00, 0.2915E-02)( 0.1085E+01, 0.2363E-02)( -0.8063E-02, -0.4183E-03)( 0.3080E+01, 0.9633E-02)( ( -0.1200E+01, 0.3914E-01)( 0.3143E+00, 0.3919E-02)( 0.7303E+00, 0.7011E-02)( 0.9585E+00, 0.6670E-02)( 0.1085E+01, 0.5404E-02)( -0.8121E-02, -0.9472E-03)( 0.3080E+01, 0.2206E-01)( 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0.4949E+00)( 0.1346E+01, 0.3478E+00)( 0.1436E+01, 0.1452E+00)( 0.2887E-01, -0.9766E-01)( 0.4209E+01, 0.1212E+01)( ( 0.6771E+00, 0.1318E+00)( 0.4173E+00, 0.3195E+00)( 0.9826E+00, 0.4888E+00)( 0.1345E+01, 0.3470E+00)( 0.1438E+01, 0.1471E+00)( 0.3456E-01, -0.9588E-01)( 0.4217E+01, 0.1206E+01)( ( 0.6984E+00, 0.1318E+00)( 0.4232E+00, 0.3157E+00)( 0.9850E+00, 0.4796E+00)( 0.1345E+01, 0.3453E+00)( 0.1442E+01, 0.1500E+00)( 0.4210E-01, -0.9176E-01)( 0.4238E+01, 0.1199E+01)( ( 0.7223E+00, 0.1318E+00)( 0.4330E+00, 0.3134E+00)( 0.9927E+00, 0.4718E+00)( 0.1350E+01, 0.3444E+00)( 0.1447E+01, 0.1535E+00)( 0.4828E-01, -0.8618E-01)( 0.4271E+01, 0.1197E+01)( ( 0.7425E+00, 0.1318E+00)( 0.4436E+00, 0.3140E+00)( 0.1002E+01, 0.4687E+00)( 0.1355E+01, 0.3457E+00)( 0.1452E+01, 0.1570E+00)( 0.5171E-01, -0.8154E-01)( 0.4305E+01, 0.1204E+01)( ( 0.7574E+00, 0.1318E+00)( 0.4522E+00, 0.3162E+00)( 0.1009E+01, 0.4687E+00)( 0.1360E+01, 0.3480E+00)( 0.1456E+01, 0.1600E+00)( 0.5340E-01, -0.7856E-01)( 0.4331E+01, 0.1214E+01)( ( 0.7499E+00, 0.1224E+00)( 0.4491E+00, 0.3091E+00)( 0.1005E+01, 0.4634E+00)( 0.1359E+01, 0.3434E+00)( 0.1456E+01, 0.1561E+00)( 0.5463E-01, -0.8096E-01)( 0.4324E+01, 0.1191E+01)( ( 0.7499E+00, 0.1035E+00)( 0.4510E+00, 0.2954E+00)( 0.1006E+01, 0.4504E+00)( 0.1362E+01, 0.3349E+00)( 0.1460E+01, 0.1507E+00)( 0.5949E-01, -0.8201E-01)( 0.4338E+01, 0.1149E+01)( ( 0.7499E+00, 0.8470E-01)( 0.4522E+00, 0.2780E+00)( 0.1007E+01, 0.4314E+00)( 0.1365E+01, 0.3223E+00)( 0.1464E+01, 0.1439E+00)( 0.6577E-01, -0.8126E-01)( 0.4354E+01, 0.1094E+01)( ( 0.7499E+00, 0.6588E-01)( 0.4537E+00, 0.2558E+00)( 0.1012E+01, 0.4025E+00)( 0.1370E+01, 0.3030E+00)( 0.1469E+01, 0.1345E+00)( 0.7377E-01, -0.7746E-01)( 0.4379E+01, 0.1018E+01)( ( 0.7499E+00, 0.4706E-01)( 0.4582E+00, 0.2261E+00)( 0.1024E+01, 0.3564E+00)( 0.1379E+01, 0.2717E+00)( 0.1476E+01, 0.1202E+00)( 0.8350E-01, -0.6844E-01)( 0.4421E+01, 0.9061E+00)( ( 0.7499E+00, 0.2823E-01)( 0.4730E+00, 0.1843E+00)( 0.1054E+01, 0.2788E+00)( 0.1399E+01, 0.2185E+00)( 0.1487E+01, 0.9566E-01)( 0.9414E-01, -0.5050E-01)( 0.4507E+01, 0.7268E+00)( ( 0.7499E+00, 0.9412E-02)( 0.5194E+00, 0.1163E+00)( 0.1113E+01, 0.1376E+00)( 0.1444E+01, 0.1205E+00)( 0.1507E+01, 0.4775E-01)( 0.1038E+00, -0.1855E-01)( 0.4687E+01, 0.4036E+00)( #Te52 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kk # I1 : 15 # ISPIN : 1 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( -0.3505E+00, -0.7903E-03)( -0.6344E+00, -0.9536E-03)( 0.1188E+01, -0.1012E-01)( -0.1600E+01, -0.8131E-03)( -0.1310E-01, -0.1602E-04)( -0.1410E+01, -0.1269E-01)( ( -0.1200E+01, 0.1703E-01)( -0.3504E+00, -0.4013E-02)( -0.6343E+00, -0.4843E-02)( 0.1187E+01, -0.5137E-01)( -0.1600E+01, -0.4129E-02)( -0.1310E-01, -0.8114E-04)( -0.1411E+01, -0.6444E-01)( ( -0.1200E+01, 0.3914E-01)( -0.3502E+00, -0.9214E-02)( -0.6342E+00, -0.1113E-01)( 0.1182E+01, -0.1178E+00)( -0.1600E+01, -0.9489E-02)( -0.1310E-01, -0.1844E-03)( -0.1416E+01, -0.1479E+00)( ( -0.1200E+01, 0.6588E-01)( -0.3497E+00, -0.1547E-01)( -0.6339E+00, -0.1870E-01)( 0.1172E+01, -0.1974E+00)( -0.1600E+01, -0.1596E-01)( -0.1311E-01, -0.3031E-03)( -0.1425E+01, -0.2478E+00)( ( -0.1200E+01, 0.9262E-01)( -0.3489E+00, -0.2167E-01)( -0.6334E+00, -0.2624E-01)( 0.1156E+01, -0.2754E+00)( -0.1600E+01, -0.2242E-01)( -0.1312E-01, -0.4133E-03)( -0.1439E+01, -0.3462E+00)( ( -0.1200E+01, 0.1147E+00)( -0.3480E+00, -0.2674E-01)( -0.6329E+00, -0.3245E-01)( 0.1139E+01, -0.3386E+00)( -0.1600E+01, -0.2775E-01)( -0.1313E-01, -0.4978E-03)( -0.1455E+01, -0.4260E+00)( ( -0.1200E+01, 0.1284E+00)( -0.3474E+00, -0.2985E-01)( -0.6325E+00, -0.3627E-01)( 0.1127E+01, -0.3768E+00)( -0.1599E+01, -0.3104E-01)( -0.1313E-01, -0.5473E-03)( -0.1465E+01, -0.4745E+00)( ( -0.1198E+01, 0.1318E+00)( -0.3476E+00, -0.3069E-01)( -0.6329E+00, -0.3726E-01)( 0.1120E+01, -0.3845E+00)( -0.1600E+01, -0.3187E-01)( -0.1313E-01, 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-0.1451E-01)( -0.3651E+01, -0.3139E+01)( ( 0.6514E+00, 0.1318E+00)( 0.1459E+00, -0.1755E+00)( -0.2913E+00, -0.2483E+01)( -0.1032E+01, -0.2963E+00)( -0.2418E+01, -0.1444E+00)( 0.2165E-01, -0.1310E-01)( -0.3573E+01, -0.3112E+01)( ( 0.6584E+00, 0.1318E+00)( 0.1426E+00, -0.1749E+00)( -0.2330E+00, -0.2458E+01)( -0.1040E+01, -0.3007E+00)( -0.2424E+01, -0.1457E+00)( 0.2102E-01, -0.1249E-01)( -0.3533E+01, -0.3091E+01)( ( 0.6635E+00, 0.1318E+00)( 0.1403E+00, -0.1747E+00)( -0.1925E+00, -0.2437E+01)( -0.1046E+01, -0.3041E+00)( -0.2428E+01, -0.1466E+00)( 0.2056E-01, -0.1212E-01)( -0.3506E+01, -0.3074E+01)( ( 0.6771E+00, 0.1318E+00)( 0.1341E+00, -0.1745E+00)( -0.9168E-01, -0.2370E+01)( -0.1062E+01, -0.3140E+00)( -0.2440E+01, -0.1493E+00)( 0.1937E-01, -0.1144E-01)( -0.3441E+01, -0.3019E+01)( ( 0.6984E+00, 0.1318E+00)( 0.1256E+00, -0.1756E+00)( 0.3297E-01, -0.2245E+01)( -0.1088E+01, -0.3315E+00)( -0.2460E+01, -0.1536E+00)( 0.1792E-01, -0.1119E-01)( -0.3371E+01, -0.2917E+01)( ( 0.7223E+00, 0.1318E+00)( 0.1184E+00, -0.1785E+00)( 0.1198E+00, -0.2093E+01)( -0.1115E+01, -0.3545E+00)( -0.2482E+01, -0.1591E+00)( 0.1725E-01, -0.1168E-01)( -0.3342E+01, -0.2797E+01)( ( 0.7425E+00, 0.1318E+00)( 0.1149E+00, -0.1816E+00)( 0.1520E+00, -0.1972E+01)( -0.1136E+01, -0.3765E+00)( -0.2502E+01, -0.1643E+00)( 0.1767E-01, -0.1229E-01)( -0.3353E+01, -0.2707E+01)( ( 0.7574E+00, 0.1318E+00)( 0.1140E+00, -0.1837E+00)( 0.1561E+00, -0.1895E+01)( -0.1150E+01, -0.3937E+00)( -0.2516E+01, -0.1686E+00)( 0.1857E-01, -0.1262E-01)( -0.3378E+01, -0.2653E+01)( ( 0.7499E+00, 0.1224E+00)( 0.1126E+00, -0.1823E+00)( 0.2075E+00, -0.1932E+01)( -0.1154E+01, -0.3760E+00)( -0.2512E+01, -0.1570E+00)( 0.1774E-01, -0.1309E-01)( -0.3328E+01, -0.2660E+01)( ( 0.7499E+00, 0.1035E+00)( 0.1070E+00, -0.1820E+00)( 0.3309E+00, -0.1911E+01)( -0.1179E+01, -0.3572E+00)( -0.2517E+01, -0.1379E+00)( 0.1635E-01, -0.1462E-01)( -0.3241E+01, -0.2603E+01)( ( 0.7499E+00, 0.8470E-01)( 0.9693E-01, -0.1826E+00)( 0.4870E+00, -0.1850E+01)( -0.1208E+01, -0.3365E+00)( -0.2521E+01, -0.1180E+00)( 0.1356E-01, -0.1663E-01)( -0.3132E+01, -0.2504E+01)( ( 0.7499E+00, 0.6588E-01)( 0.7937E-01, -0.1839E+00)( 0.6817E+00, -0.1727E+01)( -0.1245E+01, -0.3121E+00)( -0.2526E+01, -0.9711E-01)( 0.8743E-02, -0.1918E-01)( -0.3001E+01, -0.2339E+01)( ( 0.7499E+00, 0.4706E-01)( 0.4887E-01, -0.1843E+00)( 0.9145E+00, -0.1503E+01)( -0.1293E+01, -0.2802E+00)( -0.2530E+01, -0.7467E-01)( 0.1061E-02, -0.2210E-01)( -0.2859E+01, -0.2065E+01)( ( 0.7499E+00, 0.2823E-01)( -0.6080E-02, -0.1768E+00)( 0.1163E+01, -0.1120E+01)( -0.1360E+01, -0.2308E+00)( -0.2535E+01, -0.4966E-01)( -0.1076E-01, -0.2425E-01)( -0.2748E+01, -0.1602E+01)( ( 0.7499E+00, 0.9412E-02)( -0.1116E+00, -0.1276E+00)( 0.1342E+01, -0.4910E+00)( -0.1458E+01, -0.1375E+00)( -0.2540E+01, -0.1971E-01)( -0.2990E-01, -0.2054E-01)( -0.2797E+01, -0.7964E+00)( #Te52 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kk # I1 : 15 # ISPIN : 2 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( 0.3505E+00, 0.7903E-03)( 0.6344E+00, 0.9536E-03)( -0.1188E+01, 0.1012E-01)( 0.1600E+01, 0.8131E-03)( 0.1310E-01, 0.1602E-04)( 0.1410E+01, 0.1269E-01)( ( -0.1200E+01, 0.1703E-01)( 0.3504E+00, 0.4013E-02)( 0.6343E+00, 0.4843E-02)( -0.1187E+01, 0.5137E-01)( 0.1600E+01, 0.4129E-02)( 0.1310E-01, 0.8114E-04)( 0.1411E+01, 0.6444E-01)( ( -0.1200E+01, 0.3914E-01)( 0.3502E+00, 0.9214E-02)( 0.6342E+00, 0.1113E-01)( -0.1182E+01, 0.1178E+00)( 0.1600E+01, 0.9489E-02)( 0.1310E-01, 0.1844E-03)( 0.1416E+01, 0.1479E+00)( ( -0.1200E+01, 0.6588E-01)( 0.3497E+00, 0.1547E-01)( 0.6339E+00, 0.1870E-01)( -0.1172E+01, 0.1974E+00)( 0.1600E+01, 0.1596E-01)( 0.1311E-01, 0.3031E-03)( 0.1425E+01, 0.2478E+00)( ( -0.1200E+01, 0.9262E-01)( 0.3489E+00, 0.2167E-01)( 0.6334E+00, 0.2624E-01)( -0.1156E+01, 0.2754E+00)( 0.1600E+01, 0.2242E-01)( 0.1312E-01, 0.4133E-03)( 0.1439E+01, 0.3462E+00)( ( -0.1200E+01, 0.1147E+00)( 0.3480E+00, 0.2674E-01)( 0.6329E+00, 0.3245E-01)( -0.1139E+01, 0.3386E+00)( 0.1600E+01, 0.2775E-01)( 0.1313E-01, 0.4978E-03)( 0.1455E+01, 0.4260E+00)( ( -0.1200E+01, 0.1284E+00)( 0.3474E+00, 0.2985E-01)( 0.6325E+00, 0.3627E-01)( -0.1127E+01, 0.3768E+00)( 0.1599E+01, 0.3104E-01)( 0.1313E-01, 0.5473E-03)( 0.1465E+01, 0.4745E+00)( ( -0.1198E+01, 0.1318E+00)( 0.3476E+00, 0.3069E-01)( 0.6329E+00, 0.3726E-01)( -0.1120E+01, 0.3845E+00)( 0.1600E+01, 0.3187E-01)( 0.1313E-01, 0.5591E-03)( 0.1474E+01, 0.4849E+00)( ( -0.1191E+01, 0.1318E+00)( 0.3492E+00, 0.3103E-01)( 0.6348E+00, 0.3747E-01)( -0.1100E+01, 0.3781E+00)( 0.1601E+01, 0.3197E-01)( 0.1316E-01, 0.5595E-03)( 0.1498E+01, 0.4791E+00)( ( -0.1179E+01, 0.1318E+00)( 0.3521E+00, 0.3167E-01)( 0.6384E+00, 0.3786E-01)( -0.1067E+01, 0.3670E+00)( 0.1605E+01, 0.3214E-01)( 0.1320E-01, 0.5614E-03)( 0.1541E+01, 0.4692E+00)( ( -0.1161E+01, 0.1318E+00)( 0.3564E+00, 0.3262E-01)( 0.6435E+00, 0.3844E-01)( -0.1021E+01, 0.3519E+00)( 0.1609E+01, 0.3240E-01)( 0.1327E-01, 0.5664E-03)( 0.1601E+01, 0.4560E+00)( ( -0.1138E+01, 0.1318E+00)( 0.3621E+00, 0.3393E-01)( 0.6503E+00, 0.3922E-01)( -0.9630E+00, 0.3339E+00)( 0.1615E+01, 0.3274E-01)( 0.1336E-01, 0.5767E-03)( 0.1677E+01, 0.4404E+00)( ( -0.1109E+01, 0.1318E+00)( 0.3694E+00, 0.3565E-01)( 0.6588E+00, 0.4023E-01)( -0.8961E+00, 0.3138E+00)( 0.1622E+01, 0.3317E-01)( 0.1348E-01, 0.5944E-03)( 0.1767E+01, 0.4235E+00)( ( -0.1075E+01, 0.1318E+00)( 0.3785E+00, 0.3788E-01)( 0.6692E+00, 0.4150E-01)( -0.8222E+00, 0.2927E+00)( 0.1630E+01, 0.3369E-01)( 0.1363E-01, 0.6215E-03)( 0.1869E+01, 0.4064E+00)( ( -0.1037E+01, 0.1318E+00)( 0.3896E+00, 0.4071E-01)( 0.6814E+00, 0.4305E-01)( -0.7433E+00, 0.2714E+00)( 0.1640E+01, 0.3431E-01)( 0.1380E-01, 0.6602E-03)( 0.1982E+01, 0.3902E+00)( ( -0.9938E+00, 0.1318E+00)( 0.4029E+00, 0.4432E-01)( 0.6956E+00, 0.4493E-01)( -0.6611E+00, 0.2506E+00)( 0.1651E+01, 0.3504E-01)( 0.1402E-01, 0.7128E-03)( 0.2103E+01, 0.3756E+00)( ( -0.9464E+00, 0.1318E+00)( 0.4190E+00, 0.4891E-01)( 0.7119E+00, 0.4720E-01)( -0.5774E+00, 0.2308E+00)( 0.1664E+01, 0.3587E-01)( 0.1427E-01, 0.7821E-03)( 0.2232E+01, 0.3636E+00)( ( -0.8949E+00, 0.1318E+00)( 0.4383E+00, 0.5482E-01)( 0.7306E+00, 0.4992E-01)( -0.4935E+00, 0.2124E+00)( 0.1678E+01, 0.3682E-01)( 0.1458E-01, 0.8722E-03)( 0.2368E+01, 0.3548E+00)( ( -0.8397E+00, 0.1318E+00)( 0.4615E+00, 0.6250E-01)( 0.7519E+00, 0.5319E-01)( -0.4103E+00, 0.1956E+00)( 0.1694E+01, 0.3790E-01)( 0.1495E-01, 0.9888E-03)( 0.2512E+01, 0.3501E+00)( ( -0.7810E+00, 0.1318E+00)( 0.4896E+00, 0.7268E-01)( 0.7761E+00, 0.5713E-01)( -0.3287E+00, 0.1805E+00)( 0.1711E+01, 0.3910E-01)( 0.1540E-01, 0.1141E-02)( 0.2664E+01, 0.3505E+00)( ( -0.7193E+00, 0.1318E+00)( 0.5240E+00, 0.8648E-01)( 0.8034E+00, 0.6190E-01)( -0.2490E+00, 0.1671E+00)( 0.1730E+01, 0.4045E-01)( 0.1594E-01, 0.1341E-02)( 0.2824E+01, 0.3573E+00)( ( -0.6548E+00, 0.1318E+00)( 0.5664E+00, 0.1057E+00)( 0.8344E+00, 0.6771E-01)( -0.1717E+00, 0.1555E+00)( 0.1750E+01, 0.4195E-01)( 0.1661E-01, 0.1611E-02)( 0.2995E+01, 0.3725E+00)( ( -0.5880E+00, 0.1318E+00)( 0.6194E+00, 0.1336E+00)( 0.8696E+00, 0.7487E-01)( -0.9682E-01, 0.1456E+00)( 0.1771E+01, 0.4363E-01)( 0.1743E-01, 0.1987E-02)( 0.3181E+01, 0.3997E+00)( ( -0.5194E+00, 0.1318E+00)( 0.6864E+00, 0.1758E+00)( 0.9096E+00, 0.8382E-01)( -0.2436E-01, 0.1373E+00)( 0.1794E+01, 0.4549E-01)( 0.1845E-01, 0.2532E-02)( 0.3385E+01, 0.4449E+00)( ( -0.4492E+00, 0.1318E+00)( 0.7717E+00, 0.2434E+00)( 0.9554E+00, 0.9524E-01)( 0.4581E-01, 0.1306E+00)( 0.1819E+01, 0.4757E-01)( 0.1973E-01, 0.3368E-02)( 0.3612E+01, 0.5202E+00)( ( -0.3779E+00, 0.1318E+00)( 0.8769E+00, 0.3592E+00)( 0.1008E+01, 0.1102E+00)( 0.1139E+00, 0.1255E+00)( 0.1845E+01, 0.4990E-01)( 0.2127E-01, 0.4736E-02)( 0.3865E+01, 0.6496E+00)( ( -0.3060E+00, 0.1318E+00)( 0.9863E+00, 0.5672E+00)( 0.1068E+01, 0.1307E+00)( 0.1800E+00, 0.1220E+00)( 0.1873E+01, 0.5255E-01)( 0.2288E-01, 0.7068E-02)( 0.4130E+01, 0.8795E+00)( ( -0.2339E+00, 0.1318E+00)( 0.1021E+01, 0.9211E+00)( 0.1135E+01, 0.1587E+00)( 0.2443E+00, 0.1205E+00)( 0.1902E+01, 0.5560E-01)( 0.2370E-01, 0.1063E-01)( 0.4326E+01, 0.1267E+01)( ( -0.1620E+00, 0.1318E+00)( 0.7983E+00, 0.1390E+01)( 0.1210E+01, 0.1951E+00)( 0.3065E+00, 0.1210E+00)( 0.1932E+01, 0.5910E-01)( 0.2284E-01, 0.1449E-01)( 0.4270E+01, 0.1780E+01)( ( -0.9077E-01, 0.1318E+00)( 0.1709E+00, 0.1640E+01)( 0.1295E+01, 0.2424E+00)( 0.3667E+00, 0.1231E+00)( 0.1964E+01, 0.6310E-01)( 0.2068E-01, 0.1745E-01)( 0.3817E+01, 0.2086E+01)( ( -0.2059E-01, 0.1318E+00)( -0.3795E+00, 0.1334E+01)( 0.1388E+01, 0.3100E+00)( 0.4248E+00, 0.1272E+00)( 0.1996E+01, 0.6782E-01)( 0.1852E-01, 0.1932E-01)( 0.3449E+01, 0.1858E+01)( ( 0.4808E-01, 0.1318E+00)( -0.5193E+00, 0.9576E+00)( 0.1477E+01, 0.3940E+00)( 0.4794E+00, 0.1323E+00)( 0.2029E+01, 0.7271E-01)( 0.1579E-01, 0.2105E-01)( 0.3482E+01, 0.1578E+01)( ( 0.1148E+00, 0.1318E+00)( -0.5328E+00, 0.7193E+00)( 0.1579E+01, 0.4780E+00)( 0.5326E+00, 0.1347E+00)( 0.2062E+01, 0.7662E-01)( 0.1311E-01, 0.2022E-01)( 0.3653E+01, 0.1429E+01)( ( 0.1793E+00, 0.1318E+00)( -0.5152E+00, 0.5353E+00)( 0.1721E+01, 0.5964E+00)( 0.5891E+00, 0.1375E+00)( 0.2097E+01, 0.8025E-01)( 0.1407E-01, 0.1904E-01)( 0.3905E+01, 0.1369E+01)( ( 0.2410E+00, 0.1318E+00)( -0.4583E+00, 0.3926E+00)( 0.1877E+01, 0.8001E+00)( 0.6475E+00, 0.1447E+00)( 0.2133E+01, 0.8480E-01)( 0.1689E-01, 0.2136E-01)( 0.4216E+01, 0.1444E+01)( ( 0.2997E+00, 0.1318E+00)( -0.3838E+00, 0.3039E+00)( 0.1980E+01, 0.1107E+01)( 0.7049E+00, 0.1576E+00)( 0.2169E+01, 0.9074E-01)( 0.1808E-01, 0.2778E-01)( 0.4489E+01, 0.1687E+01)( ( 0.3550E+00, 0.1318E+00)( -0.3179E+00, 0.2576E+00)( 0.1958E+01, 0.1465E+01)( 0.7580E+00, 0.1761E+00)( 0.2205E+01, 0.9790E-01)( 0.1429E-01, 0.3624E-01)( 0.4617E+01, 0.2032E+01)( ( 0.4064E+00, 0.1318E+00)( -0.2695E+00, 0.2349E+00)( 0.1818E+01, 0.1780E+01)( 0.8041E+00, 0.1973E+00)( 0.2238E+01, 0.1057E+00)( 0.5081E-02, 0.4195E-01)( 0.4597E+01, 0.2360E+01)( ( 0.4539E+00, 0.1318E+00)( -0.2369E+00, 0.2218E+00)( 0.1626E+01, 0.2018E+01)( 0.8431E+00, 0.2171E+00)( 0.2270E+01, 0.1132E+00)( -0.5548E-02, 0.4216E-01)( 0.4497E+01, 0.2612E+01)( ( 0.4969E+00, 0.1318E+00)( -0.2146E+00, 0.2115E+00)( 0.1425E+01, 0.2200E+01)( 0.8779E+00, 0.2332E+00)( 0.2299E+01, 0.1199E+00)( -0.1414E-01, 0.3843E-01)( 0.4374E+01, 0.2803E+01)( ( 0.5354E+00, 0.1318E+00)( -0.1980E+00, 0.2016E+00)( 0.1218E+01, 0.2349E+01)( 0.9107E+00, 0.2463E+00)( 0.2327E+01, 0.1257E+00)( -0.2003E-01, 0.3297E-01)( 0.4237E+01, 0.2955E+01)( ( 0.5690E+00, 0.1318E+00)( -0.1840E+00, 0.1924E+00)( 0.9962E+00, 0.2463E+01)( 0.9422E+00, 0.2578E+00)( 0.2351E+01, 0.1308E+00)( -0.2341E-01, 0.2696E-01)( 0.4083E+01, 0.3071E+01)( ( 0.5976E+00, 0.1318E+00)( -0.1714E+00, 0.1849E+00)( 0.7694E+00, 0.2527E+01)( 0.9714E+00, 0.2688E+00)( 0.2374E+01, 0.1353E+00)( -0.2447E-01, 0.2139E-01)( 0.3919E+01, 0.3137E+01)( ( 0.6209E+00, 0.1318E+00)( -0.1606E+00, 0.1798E+00)( 0.5633E+00, 0.2540E+01)( 0.9969E+00, 0.2794E+00)( 0.2392E+01, 0.1392E+00)( -0.2389E-01, 0.1716E-01)( 0.3768E+01, 0.3155E+01)( ( 0.6389E+00, 0.1318E+00)( -0.1519E+00, 0.1769E+00)( 0.4008E+00, 0.2517E+01)( 0.1017E+01, 0.2889E+00)( 0.2407E+01, 0.1422E+00)( -0.2271E-01, 0.1451E-01)( 0.3651E+01, 0.3139E+01)( ( 0.6514E+00, 0.1318E+00)( -0.1459E+00, 0.1755E+00)( 0.2913E+00, 0.2483E+01)( 0.1032E+01, 0.2963E+00)( 0.2418E+01, 0.1444E+00)( -0.2165E-01, 0.1310E-01)( 0.3573E+01, 0.3112E+01)( ( 0.6584E+00, 0.1318E+00)( -0.1426E+00, 0.1749E+00)( 0.2330E+00, 0.2458E+01)( 0.1040E+01, 0.3007E+00)( 0.2424E+01, 0.1457E+00)( -0.2102E-01, 0.1249E-01)( 0.3533E+01, 0.3091E+01)( ( 0.6635E+00, 0.1318E+00)( -0.1403E+00, 0.1747E+00)( 0.1925E+00, 0.2437E+01)( 0.1046E+01, 0.3041E+00)( 0.2428E+01, 0.1466E+00)( -0.2056E-01, 0.1212E-01)( 0.3506E+01, 0.3074E+01)( ( 0.6771E+00, 0.1318E+00)( -0.1341E+00, 0.1745E+00)( 0.9168E-01, 0.2370E+01)( 0.1062E+01, 0.3140E+00)( 0.2440E+01, 0.1493E+00)( -0.1937E-01, 0.1144E-01)( 0.3441E+01, 0.3019E+01)( ( 0.6984E+00, 0.1318E+00)( -0.1256E+00, 0.1756E+00)( -0.3297E-01, 0.2245E+01)( 0.1088E+01, 0.3315E+00)( 0.2460E+01, 0.1536E+00)( -0.1792E-01, 0.1119E-01)( 0.3371E+01, 0.2917E+01)( ( 0.7223E+00, 0.1318E+00)( -0.1184E+00, 0.1785E+00)( -0.1198E+00, 0.2093E+01)( 0.1115E+01, 0.3545E+00)( 0.2482E+01, 0.1591E+00)( -0.1725E-01, 0.1168E-01)( 0.3342E+01, 0.2797E+01)( ( 0.7425E+00, 0.1318E+00)( -0.1149E+00, 0.1816E+00)( -0.1520E+00, 0.1972E+01)( 0.1136E+01, 0.3765E+00)( 0.2502E+01, 0.1643E+00)( -0.1767E-01, 0.1229E-01)( 0.3353E+01, 0.2707E+01)( ( 0.7574E+00, 0.1318E+00)( -0.1140E+00, 0.1837E+00)( -0.1561E+00, 0.1895E+01)( 0.1150E+01, 0.3937E+00)( 0.2516E+01, 0.1686E+00)( -0.1857E-01, 0.1262E-01)( 0.3378E+01, 0.2653E+01)( ( 0.7499E+00, 0.1224E+00)( -0.1126E+00, 0.1823E+00)( -0.2075E+00, 0.1932E+01)( 0.1154E+01, 0.3760E+00)( 0.2512E+01, 0.1570E+00)( -0.1774E-01, 0.1309E-01)( 0.3328E+01, 0.2660E+01)( ( 0.7499E+00, 0.1035E+00)( -0.1070E+00, 0.1820E+00)( -0.3309E+00, 0.1911E+01)( 0.1179E+01, 0.3572E+00)( 0.2517E+01, 0.1379E+00)( -0.1635E-01, 0.1462E-01)( 0.3241E+01, 0.2603E+01)( ( 0.7499E+00, 0.8470E-01)( -0.9693E-01, 0.1826E+00)( -0.4870E+00, 0.1850E+01)( 0.1208E+01, 0.3365E+00)( 0.2521E+01, 0.1180E+00)( -0.1356E-01, 0.1663E-01)( 0.3132E+01, 0.2504E+01)( ( 0.7499E+00, 0.6588E-01)( -0.7937E-01, 0.1839E+00)( -0.6817E+00, 0.1727E+01)( 0.1245E+01, 0.3121E+00)( 0.2526E+01, 0.9711E-01)( -0.8743E-02, 0.1918E-01)( 0.3001E+01, 0.2339E+01)( ( 0.7499E+00, 0.4706E-01)( -0.4887E-01, 0.1843E+00)( -0.9145E+00, 0.1503E+01)( 0.1293E+01, 0.2802E+00)( 0.2530E+01, 0.7467E-01)( -0.1061E-02, 0.2210E-01)( 0.2859E+01, 0.2065E+01)( ( 0.7499E+00, 0.2823E-01)( 0.6080E-02, 0.1768E+00)( -0.1163E+01, 0.1120E+01)( 0.1360E+01, 0.2308E+00)( 0.2535E+01, 0.4966E-01)( 0.1076E-01, 0.2425E-01)( 0.2748E+01, 0.1602E+01)( ( 0.7499E+00, 0.9412E-02)( 0.1116E+00, 0.1276E+00)( -0.1342E+01, 0.4910E+00)( 0.1458E+01, 0.1375E+00)( 0.2540E+01, 0.1971E-01)( 0.2990E-01, 0.2054E-01)( 0.2797E+01, 0.7964E+00)( #Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kk # I1 : 16 # ISPIN : 1 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( -0.3142E+00, -0.3377E-03)( -0.7301E+00, -0.6054E-03)( -0.9582E+00, -0.5770E-03)( -0.1085E+01, -0.4679E-03)( 0.7976E-02, 0.8373E-04)( -0.3080E+01, -0.1904E-02)( ( -0.1200E+01, 0.1703E-01)( -0.3142E+00, -0.1714E-02)( -0.7302E+00, -0.3072E-02)( -0.9582E+00, -0.2927E-02)( -0.1085E+01, -0.2373E-02)( 0.7990E-02, 0.4237E-03)( -0.3080E+01, -0.9662E-02)( ( -0.1200E+01, 0.3914E-01)( -0.3142E+00, -0.3926E-02)( -0.7302E+00, -0.7031E-02)( -0.9583E+00, -0.6694E-02)( -0.1085E+01, -0.5426E-02)( 0.8052E-02, 0.9585E-03)( -0.3080E+01, -0.2212E-01)( ( -0.1200E+01, 0.6588E-01)( -0.3142E+00, -0.6565E-02)( -0.7303E+00, -0.1173E-01)( -0.9585E+00, -0.1115E-01)( -0.1085E+01, -0.9032E-02)( 0.8176E-02, 0.1561E-02)( -0.3080E+01, -0.3692E-01)( ( -0.1200E+01, 0.9262E-01)( -0.3141E+00, -0.9151E-02)( -0.7303E+00, -0.1631E-01)( 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-0.1019E+01, -0.3715E+00)( -0.1378E+01, -0.2725E+00)( -0.1475E+01, -0.1236E+00)( -0.8597E-01, 0.6773E-01)( -0.4410E+01, -0.9195E+00)( ( 0.7499E+00, 0.2823E-01)( -0.4633E+00, -0.1727E+00)( -0.1051E+01, -0.3012E+00)( -0.1396E+01, -0.2166E+00)( -0.1486E+01, -0.1033E+00)( -0.9707E-01, 0.5139E-01)( -0.4494E+01, -0.7424E+00)( ( 0.7499E+00, 0.9412E-02)( -0.4986E+00, -0.9357E-01)( -0.1124E+01, -0.1718E+00)( -0.1439E+01, -0.1118E+00)( -0.1511E+01, -0.6188E-01)( -0.1062E+00, 0.2210E-01)( -0.4679E+01, -0.4170E+00)( #Vac0 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kk # I1 : 16 # ISPIN : 2 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( 0.3142E+00, 0.3377E-03)( 0.7301E+00, 0.6054E-03)( 0.9582E+00, 0.5770E-03)( 0.1085E+01, 0.4679E-03)( -0.7976E-02, -0.8373E-04)( 0.3080E+01, 0.1904E-02)( ( -0.1200E+01, 0.1703E-01)( 0.3142E+00, 0.1714E-02)( 0.7302E+00, 0.3072E-02)( 0.9582E+00, 0.2927E-02)( 0.1085E+01, 0.2373E-02)( -0.7990E-02, -0.4237E-03)( 0.3080E+01, 0.9662E-02)( ( -0.1200E+01, 0.3914E-01)( 0.3142E+00, 0.3926E-02)( 0.7302E+00, 0.7031E-02)( 0.9583E+00, 0.6694E-02)( 0.1085E+01, 0.5426E-02)( -0.8052E-02, -0.9585E-03)( 0.3080E+01, 0.2212E-01)( ( -0.1200E+01, 0.6588E-01)( 0.3142E+00, 0.6565E-02)( 0.7303E+00, 0.1173E-01)( 0.9585E+00, 0.1115E-01)( 0.1085E+01, 0.9032E-02)( -0.8176E-02, -0.1561E-02)( 0.3080E+01, 0.3692E-01)( ( -0.1200E+01, 0.9262E-01)( 0.3141E+00, 0.9151E-02)( 0.7303E+00, 0.1631E-01)( 0.9587E+00, 0.1548E-01)( 0.1086E+01, 0.1252E-01)( -0.8326E-02, -0.2103E-02)( 0.3081E+01, 0.5136E-01)( ( -0.1200E+01, 0.1147E+00)( 0.3140E+00, 0.1125E-01)( 0.7303E+00, 0.2001E-01)( 0.9589E+00, 0.1895E-01)( 0.1086E+01, 0.1532E-01)( -0.8453E-02, -0.2505E-02)( 0.3081E+01, 0.6303E-01)( ( -0.1200E+01, 0.1284E+00)( 0.3140E+00, 0.1253E-01)( 0.7303E+00, 0.2226E-01)( 0.9589E+00, 0.2106E-01)( 0.1086E+01, 0.1702E-01)( -0.8528E-02, -0.2735E-02)( 0.3081E+01, 0.7013E-01)( ( -0.1198E+01, 0.1318E+00)( 0.3141E+00, 0.1285E-01)( 0.7306E+00, 0.2281E-01)( 0.9592E+00, 0.2157E-01)( 0.1086E+01, 0.1742E-01)( -0.8572E-02, -0.2781E-02)( 0.3081E+01, 0.7187E-01)( ( -0.1191E+01, 0.1318E+00)( 0.3147E+00, 0.1290E-01)( 0.7317E+00, 0.2284E-01)( 0.9602E+00, 0.2155E-01)( 0.1087E+01, 0.1738E-01)( -0.8686E-02, -0.2746E-02)( 0.3085E+01, 0.7193E-01)( ( -0.1179E+01, 0.1318E+00)( 0.3159E+00, 0.1300E-01)( 0.7338E+00, 0.2292E-01)( 0.9622E+00, 0.2154E-01)( 0.1089E+01, 0.1732E-01)( -0.8892E-02, -0.2692E-02)( 0.3092E+01, 0.7208E-01)( ( -0.1161E+01, 0.1318E+00)( 0.3176E+00, 0.1316E-01)( 0.7368E+00, 0.2306E-01)( 0.9650E+00, 0.2155E-01)( 0.1091E+01, 0.1726E-01)( -0.9192E-02, -0.2630E-02)( 0.3101E+01, 0.7240E-01)( ( -0.1138E+01, 0.1318E+00)( 0.3199E+00, 0.1339E-01)( 0.7407E+00, 0.2330E-01)( 0.9687E+00, 0.2162E-01)( 0.1094E+01, 0.1722E-01)( -0.9588E-02, -0.2572E-02)( 0.3114E+01, 0.7295E-01)( ( -0.1109E+01, 0.1318E+00)( 0.3228E+00, 0.1371E-01)( 0.7457E+00, 0.2366E-01)( 0.9732E+00, 0.2177E-01)( 0.1097E+01, 0.1723E-01)( -0.1008E-01, -0.2532E-02)( 0.3129E+01, 0.7383E-01)( ( -0.1075E+01, 0.1318E+00)( 0.3263E+00, 0.1414E-01)( 0.7517E+00, 0.2417E-01)( 0.9787E+00, 0.2202E-01)( 0.1102E+01, 0.1730E-01)( -0.1067E-01, -0.2521E-02)( 0.3148E+01, 0.7511E-01)( ( -0.1037E+01, 0.1318E+00)( 0.3304E+00, 0.1469E-01)( 0.7587E+00, 0.2486E-01)( 0.9851E+00, 0.2239E-01)( 0.1107E+01, 0.1744E-01)( -0.1136E-01, -0.2546E-02)( 0.3170E+01, 0.7683E-01)( ( -0.9938E+00, 0.1318E+00)( 0.3352E+00, 0.1539E-01)( 0.7668E+00, 0.2575E-01)( 0.9924E+00, 0.2290E-01)( 0.1112E+01, 0.1766E-01)( -0.1216E-01, -0.2615E-02)( 0.3195E+01, 0.7909E-01)( ( -0.9464E+00, 0.1318E+00)( 0.3408E+00, 0.1628E-01)( 0.7761E+00, 0.2688E-01)( 0.1001E+01, 0.2355E-01)( 0.1119E+01, 0.1797E-01)( -0.1307E-01, -0.2737E-02)( 0.3223E+01, 0.8193E-01)( ( -0.8949E+00, 0.1318E+00)( 0.3472E+00, 0.1739E-01)( 0.7867E+00, 0.2828E-01)( 0.1010E+01, 0.2437E-01)( 0.1126E+01, 0.1836E-01)( -0.1413E-01, -0.2922E-02)( 0.3255E+01, 0.8547E-01)( ( -0.8397E+00, 0.1318E+00)( 0.3546E+00, 0.1878E-01)( 0.7987E+00, 0.3003E-01)( 0.1020E+01, 0.2538E-01)( 0.1134E+01, 0.1884E-01)( -0.1535E-01, -0.3185E-02)( 0.3292E+01, 0.8984E-01)( ( -0.7810E+00, 0.1318E+00)( 0.3631E+00, 0.2054E-01)( 0.8123E+00, 0.3220E-01)( 0.1032E+01, 0.2661E-01)( 0.1142E+01, 0.1943E-01)( -0.1677E-01, -0.3548E-02)( 0.3332E+01, 0.9524E-01)( ( -0.7193E+00, 0.1318E+00)( 0.3728E+00, 0.2281E-01)( 0.8276E+00, 0.3494E-01)( 0.1044E+01, 0.2812E-01)( 0.1151E+01, 0.2014E-01)( -0.1844E-01, -0.4048E-02)( 0.3377E+01, 0.1020E+00)( ( -0.6548E+00, 0.1318E+00)( 0.3841E+00, 0.2581E-01)( 0.8450E+00, 0.3845E-01)( 0.1058E+01, 0.2997E-01)( 0.1161E+01, 0.2099E-01)( -0.2043E-01, -0.4742E-02)( 0.3428E+01, 0.1105E+00)( ( -0.5880E+00, 0.1318E+00)( 0.3973E+00, 0.2994E-01)( 0.8647E+00, 0.4306E-01)( 0.1074E+01, 0.3229E-01)( 0.1172E+01, 0.2203E-01)( -0.2284E-01, -0.5726E-02)( 0.3485E+01, 0.1216E+00)( ( -0.5194E+00, 0.1318E+00)( 0.4127E+00, 0.3588E-01)( 0.8873E+00, 0.4936E-01)( 0.1091E+01, 0.3525E-01)( 0.1184E+01, 0.2330E-01)( -0.2579E-01, -0.7167E-02)( 0.3549E+01, 0.1366E+00)( ( -0.4492E+00, 0.1318E+00)( 0.4308E+00, 0.4503E-01)( 0.9134E+00, 0.5843E-01)( 0.1110E+01, 0.3920E-01)( 0.1196E+01, 0.2495E-01)( -0.2945E-01, -0.9380E-02)( 0.3621E+01, 0.1582E+00)( ( -0.3779E+00, 0.1318E+00)( 0.4514E+00, 0.6019E-01)( 0.9433E+00, 0.7241E-01)( 0.1131E+01, 0.4476E-01)( 0.1210E+01, 0.2717E-01)( -0.3399E-01, -0.1299E-01)( 0.3701E+01, 0.1915E+00)( ( -0.3060E+00, 0.1318E+00)( 0.4706E+00, 0.8609E-01)( 0.9764E+00, 0.9546E-01)( 0.1154E+01, 0.5315E-01)( 0.1224E+01, 0.3041E-01)( -0.3931E-01, -0.1926E-01)( 0.3786E+01, 0.2459E+00)( ( -0.2339E+00, 0.1318E+00)( 0.4763E+00, 0.1227E+00)( 0.1006E+01, 0.1335E+00)( 0.1179E+01, 0.6657E-01)( 0.1239E+01, 0.3529E-01)( -0.4390E-01, -0.3051E-01)( 0.3856E+01, 0.3276E+00)( ( -0.1620E+00, 0.1318E+00)( 0.4598E+00, 0.1522E+00)( 0.1017E+01, 0.1850E+00)( 0.1200E+01, 0.8675E-01)( 0.1252E+01, 0.4181E-01)( -0.4167E-01, -0.4817E-01)( 0.3887E+01, 0.4176E+00)( ( -0.9077E-01, 0.1318E+00)( 0.4368E+00, 0.1547E+00)( 0.9953E+00, 0.2232E+00)( 0.1212E+01, 0.1076E+00)( 0.1263E+01, 0.4727E-01)( -0.2434E-01, -0.6195E-01)( 0.3882E+01, 0.4708E+00)( ( -0.2059E-01, 0.1318E+00)( 0.4375E+00, 0.1389E+00)( 0.9771E+00, 0.2238E+00)( 0.1222E+01, 0.1215E+00)( 0.1274E+01, 0.4946E-01)( -0.6416E-02, -0.5782E-01)( 0.3904E+01, 0.4759E+00)( ( 0.4808E-01, 0.1318E+00)( 0.4587E+00, 0.1331E+00)( 0.9811E+00, 0.2165E+00)( 0.1230E+01, 0.1344E+00)( 0.1288E+01, 0.5214E-01)( 0.4842E-03, -0.5016E-01)( 0.3959E+01, 0.4859E+00)( ( 0.1148E+00, 0.1318E+00)( 0.4874E+00, 0.1384E+00)( 0.1001E+01, 0.2054E+00)( 0.1237E+01, 0.1370E+00)( 0.1303E+01, 0.5523E-01)( 0.3832E-02, -0.4374E-01)( 0.4033E+01, 0.4922E+00)( ( 0.1793E+00, 0.1318E+00)( 0.5237E+00, 0.1584E+00)( 0.1045E+01, 0.2041E+00)( 0.1258E+01, 0.1331E+00)( 0.1318E+01, 0.5752E-01)( 0.3587E-02, -0.3710E-01)( 0.4148E+01, 0.5161E+00)( ( 0.2410E+00, 0.1318E+00)( 0.5573E+00, 0.2027E+00)( 0.1100E+01, 0.2278E+00)( 0.1291E+01, 0.1380E+00)( 0.1336E+01, 0.6048E-01)( -0.1010E-02, -0.3254E-01)( 0.4284E+01, 0.5964E+00)( ( 0.2997E+00, 0.1318E+00)( 0.5661E+00, 0.2683E+00)( 0.1149E+01, 0.2812E+00)( 0.1326E+01, 0.1570E+00)( 0.1355E+01, 0.6687E-01)( -0.7947E-02, -0.3231E-01)( 0.4389E+01, 0.7410E+00)( ( 0.3550E+00, 0.1318E+00)( 0.5372E+00, 0.3271E+00)( 0.1172E+01, 0.3571E+00)( 0.1355E+01, 0.1863E+00)( 0.1373E+01, 0.7690E-01)( -0.1471E-01, -0.3653E-01)( 0.4423E+01, 0.9109E+00)( ( 0.4064E+00, 0.1318E+00)( 0.4928E+00, 0.3549E+00)( 0.1159E+01, 0.4313E+00)( 0.1374E+01, 0.2202E+00)( 0.1387E+01, 0.8843E-01)( -0.1958E-01, -0.4434E-01)( 0.4393E+01, 0.1050E+01)( ( 0.4539E+00, 0.1318E+00)( 0.4566E+00, 0.3585E+00)( 0.1123E+01, 0.4819E+00)( 0.1383E+01, 0.2537E+00)( 0.1399E+01, 0.9932E-01)( -0.2158E-01, -0.5444E-01)( 0.4339E+01, 0.1139E+01)( ( 0.4969E+00, 0.1318E+00)( 0.4343E+00, 0.3523E+00)( 0.1085E+01, 0.5077E+00)( 0.1384E+01, 0.2833E+00)( 0.1408E+01, 0.1092E+00)( -0.2038E-01, -0.6559E-01)( 0.4290E+01, 0.1187E+01)( ( 0.5354E+00, 0.1318E+00)( 0.4227E+00, 0.3452E+00)( 0.1053E+01, 0.5178E+00)( 0.1380E+01, 0.3071E+00)( 0.1416E+01, 0.1182E+00)( -0.1595E-01, -0.7668E-01)( 0.4256E+01, 0.1212E+01)( ( 0.5690E+00, 0.1318E+00)( 0.4166E+00, 0.3399E+00)( 0.1030E+01, 0.5203E+00)( 0.1373E+01, 0.3249E+00)( 0.1422E+01, 0.1262E+00)( -0.8467E-02, -0.8641E-01)( 0.4234E+01, 0.1225E+01)( ( 0.5976E+00, 0.1318E+00)( 0.4132E+00, 0.3357E+00)( 0.1013E+01, 0.5191E+00)( 0.1365E+01, 0.3367E+00)( 0.1427E+01, 0.1328E+00)( 0.1031E-02, -0.9342E-01)( 0.4220E+01, 0.1231E+01)( ( 0.6209E+00, 0.1318E+00)( 0.4115E+00, 0.3319E+00)( 0.1001E+01, 0.5153E+00)( 0.1359E+01, 0.3433E+00)( 0.1430E+01, 0.1377E+00)( 0.1071E-01, -0.9719E-01)( 0.4211E+01, 0.1231E+01)( ( 0.6389E+00, 0.1318E+00)( 0.4110E+00, 0.3285E+00)( 0.9925E+00, 0.5102E+00)( 0.1354E+01, 0.3463E+00)( 0.1432E+01, 0.1410E+00)( 0.1886E-01, -0.9836E-01)( 0.4208E+01, 0.1228E+01)( ( 0.6514E+00, 0.1318E+00)( 0.4114E+00, 0.3259E+00)( 0.9881E+00, 0.5056E+00)( 0.1351E+01, 0.3474E+00)( 0.1434E+01, 0.1431E+00)( 0.2460E-01, -0.9817E-01)( 0.4209E+01, 0.1224E+01)( ( 0.6584E+00, 0.1318E+00)( 0.4120E+00, 0.3243E+00)( 0.9862E+00, 0.5028E+00)( 0.1349E+01, 0.3476E+00)( 0.1435E+01, 0.1442E+00)( 0.2773E-01, -0.9771E-01)( 0.4210E+01, 0.1221E+01)( ( 0.6635E+00, 0.1318E+00)( 0.4125E+00, 0.3232E+00)( 0.9851E+00, 0.5006E+00)( 0.1349E+01, 0.3476E+00)( 0.1436E+01, 0.1449E+00)( 0.2994E-01, -0.9722E-01)( 0.4212E+01, 0.1219E+01)( ( 0.6771E+00, 0.1318E+00)( 0.4148E+00, 0.3201E+00)( 0.9834E+00, 0.4944E+00)( 0.1347E+01, 0.3473E+00)( 0.1438E+01, 0.1468E+00)( 0.3560E-01, -0.9532E-01)( 0.4219E+01, 0.1213E+01)( ( 0.6984E+00, 0.1318E+00)( 0.4207E+00, 0.3157E+00)( 0.9846E+00, 0.4851E+00)( 0.1347E+01, 0.3461E+00)( 0.1442E+01, 0.1497E+00)( 0.4309E-01, -0.9101E-01)( 0.4238E+01, 0.1206E+01)( ( 0.7223E+00, 0.1318E+00)( 0.4308E+00, 0.3129E+00)( 0.9910E+00, 0.4769E+00)( 0.1351E+01, 0.3455E+00)( 0.1447E+01, 0.1531E+00)( 0.4917E-01, -0.8520E-01)( 0.4269E+01, 0.1203E+01)( ( 0.7425E+00, 0.1318E+00)( 0.4416E+00, 0.3130E+00)( 0.9991E+00, 0.4732E+00)( 0.1356E+01, 0.3467E+00)( 0.1452E+01, 0.1566E+00)( 0.5248E-01, -0.8033E-01)( 0.4301E+01, 0.1209E+01)( ( 0.7574E+00, 0.1318E+00)( 0.4505E+00, 0.3150E+00)( 0.1006E+01, 0.4726E+00)( 0.1361E+01, 0.3491E+00)( 0.1455E+01, 0.1595E+00)( 0.5405E-01, -0.7718E-01)( 0.4326E+01, 0.1219E+01)( ( 0.7499E+00, 0.1224E+00)( 0.4471E+00, 0.3079E+00)( 0.1002E+01, 0.4682E+00)( 0.1360E+01, 0.3446E+00)( 0.1455E+01, 0.1557E+00)( 0.5546E-01, -0.7960E-01)( 0.4320E+01, 0.1197E+01)( ( 0.7499E+00, 0.1035E+00)( 0.4486E+00, 0.2936E+00)( 0.1001E+01, 0.4565E+00)( 0.1363E+01, 0.3363E+00)( 0.1459E+01, 0.1505E+00)( 0.6062E-01, -0.8053E-01)( 0.4332E+01, 0.1156E+01)( ( 0.7499E+00, 0.8470E-01)( 0.4492E+00, 0.2755E+00)( 0.1002E+01, 0.4393E+00)( 0.1366E+01, 0.3239E+00)( 0.1463E+01, 0.1441E+00)( 0.6727E-01, -0.7975E-01)( 0.4347E+01, 0.1103E+01)( ( 0.7499E+00, 0.6588E-01)( 0.4498E+00, 0.2518E+00)( 0.1006E+01, 0.4132E+00)( 0.1370E+01, 0.3045E+00)( 0.1468E+01, 0.1358E+00)( 0.7572E-01, -0.7612E-01)( 0.4370E+01, 0.1029E+01)( ( 0.7499E+00, 0.4706E-01)( 0.4524E+00, 0.2197E+00)( 0.1019E+01, 0.3715E+00)( 0.1378E+01, 0.2725E+00)( 0.1475E+01, 0.1236E+00)( 0.8597E-01, -0.6773E-01)( 0.4410E+01, 0.9195E+00)( ( 0.7499E+00, 0.2823E-01)( 0.4633E+00, 0.1727E+00)( 0.1051E+01, 0.3012E+00)( 0.1396E+01, 0.2166E+00)( 0.1486E+01, 0.1033E+00)( 0.9707E-01, -0.5139E-01)( 0.4494E+01, 0.7424E+00)( ( 0.7499E+00, 0.9412E-02)( 0.4986E+00, 0.9357E-01)( 0.1124E+01, 0.1718E+00)( 0.1439E+01, 0.1118E+00)( 0.1511E+01, 0.6188E-01)( 0.1062E+00, -0.2210E-01)( 0.4679E+01, 0.4170E+00)( #Sb51 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kk # I1 : 17 # ISPIN : 1 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( -0.3259E+00, -0.6665E-03)( -0.6035E+00, -0.9432E-03)( 0.7056E+01, -0.1413E+00)( -0.1614E+01, -0.7988E-03)( -0.2707E-02, -0.4094E-05)( 0.4510E+01, -0.1437E+00)( ( -0.1200E+01, 0.1703E-01)( -0.3259E+00, -0.3384E-02)( -0.6035E+00, -0.4790E-02)( 0.6993E+01, -0.7116E+00)( -0.1614E+01, -0.4057E-02)( -0.2708E-02, -0.2071E-04)( 0.4447E+01, -0.7239E+00)( ( -0.1200E+01, 0.3914E-01)( -0.3257E+00, -0.7774E-02)( -0.6034E+00, -0.1101E-01)( 0.6726E+01, -0.1578E+01)( -0.1613E+01, -0.9325E-02)( -0.2711E-02, -0.4675E-04)( 0.4181E+01, -0.1606E+01)( ( -0.1200E+01, 0.6588E-01)( -0.3253E+00, -0.1306E-01)( -0.6030E+00, -0.1851E-01)( 0.6189E+01, -0.2461E+01)( -0.1613E+01, -0.1569E-01)( -0.2717E-02, -0.7582E-04)( 0.3645E+01, -0.2508E+01)( ( -0.1200E+01, 0.9262E-01)( -0.3246E+00, -0.1831E-01)( -0.6026E+00, -0.2600E-01)( 0.5518E+01, -0.3118E+01)( -0.1613E+01, -0.2205E-01)( -0.2725E-02, -0.1015E-03)( 0.2975E+01, -0.3185E+01)( ( -0.1200E+01, 0.1147E+00)( -0.3240E+00, -0.2262E-01)( -0.6021E+00, -0.3216E-01)( 0.4929E+01, -0.3495E+01)( -0.1613E+01, -0.2730E-01)( -0.2732E-02, -0.1202E-03)( 0.2388E+01, -0.3577E+01)( ( -0.1200E+01, 0.1284E+00)( -0.3235E+00, -0.2527E-01)( -0.6017E+00, -0.3597E-01)( 0.4570E+01, -0.3661E+01)( -0.1613E+01, -0.3055E-01)( -0.2735E-02, -0.1308E-03)( 0.2029E+01, -0.3753E+01)( ( -0.1198E+01, 0.1318E+00)( -0.3237E+00, -0.2598E-01)( -0.6021E+00, -0.3695E-01)( 0.4467E+01, -0.3653E+01)( -0.1613E+01, -0.3137E-01)( -0.2737E-02, -0.1328E-03)( 0.1926E+01, -0.3748E+01)( ( -0.1191E+01, 0.1318E+00)( -0.3250E+00, -0.2625E-01)( -0.6040E+00, -0.3715E-01)( 0.4397E+01, -0.3481E+01)( -0.1615E+01, -0.3147E-01)( -0.2743E-02, -0.1312E-03)( 0.1850E+01, -0.3576E+01)( ( -0.1179E+01, 0.1318E+00)( -0.3275E+00, -0.2674E-01)( -0.6075E+00, -0.3753E-01)( 0.4266E+01, -0.3198E+01)( -0.1618E+01, -0.3165E-01)( -0.2752E-02, -0.1286E-03)( 0.1710E+01, -0.3294E+01)( ( -0.1161E+01, 0.1318E+00)( -0.3311E+00, -0.2749E-01)( -0.6126E+00, -0.3808E-01)( 0.4071E+01, -0.2842E+01)( -0.1622E+01, -0.3192E-01)( -0.2766E-02, -0.1258E-03)( 0.1503E+01, -0.2940E+01)( ( -0.1138E+01, 0.1318E+00)( -0.3359E+00, -0.2850E-01)( -0.6194E+00, -0.3883E-01)( 0.3818E+01, -0.2455E+01)( -0.1628E+01, -0.3228E-01)( -0.2785E-02, -0.1234E-03)( 0.1232E+01, -0.2555E+01)( ( -0.1109E+01, 0.1318E+00)( -0.3421E+00, -0.2983E-01)( -0.6278E+00, -0.3979E-01)( 0.3519E+01, -0.2074E+01)( -0.1635E+01, -0.3272E-01)( -0.2808E-02, -0.1220E-03)( 0.9118E+00, -0.2177E+01)( ( -0.1075E+01, 0.1318E+00)( -0.3497E+00, -0.3153E-01)( -0.6380E+00, -0.4099E-01)( 0.3192E+01, -0.1725E+01)( -0.1643E+01, -0.3325E-01)( -0.2836E-02, -0.1222E-03)( 0.5586E+00, -0.1831E+01)( ( -0.1037E+01, 0.1318E+00)( -0.3590E+00, -0.3367E-01)( -0.6501E+00, -0.4246E-01)( 0.2856E+01, -0.1421E+01)( -0.1653E+01, -0.3389E-01)( -0.2870E-02, -0.1243E-03)( 0.1911E+00, -0.1532E+01)( ( -0.9938E+00, 0.1318E+00)( -0.3700E+00, -0.3638E-01)( -0.6641E+00, -0.4425E-01)( 0.2525E+01, -0.1166E+01)( -0.1664E+01, -0.3463E-01)( -0.2909E-02, -0.1285E-03)( -0.1759E+00, -0.1282E+01)( ( -0.9464E+00, 0.1318E+00)( -0.3833E+00, -0.3978E-01)( -0.6802E+00, -0.4641E-01)( 0.2211E+01, -0.9573E+00)( 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-0.1654E+01)( -0.8259E+00, -0.3720E+00)( -0.2435E+01, -0.1656E+00)( 0.1113E-01, -0.6122E-02)( -0.3932E+01, -0.2510E+01)( ( 0.6984E+00, 0.1318E+00)( 0.2014E+00, -0.2993E+00)( -0.8936E+00, -0.1701E+01)( -0.8457E+00, -0.3742E+00)( -0.2454E+01, -0.1701E+00)( 0.1203E-01, -0.4668E-02)( -0.3980E+01, -0.2549E+01)( ( 0.7223E+00, 0.1318E+00)( 0.2070E+00, -0.2813E+00)( -0.8990E+00, -0.1784E+01)( -0.8716E+00, -0.3779E+00)( -0.2475E+01, -0.1760E+00)( 0.1277E-01, -0.2865E-02)( -0.4026E+01, -0.2622E+01)( ( 0.7425E+00, 0.1318E+00)( 0.2081E+00, -0.2650E+00)( -0.8803E+00, -0.1873E+01)( -0.8961E+00, -0.3831E+00)( -0.2494E+01, -0.1817E+00)( 0.1317E-01, -0.1259E-02)( -0.4049E+01, -0.2704E+01)( ( 0.7574E+00, 0.1318E+00)( 0.2070E+00, -0.2533E+00)( -0.8486E+00, -0.1945E+01)( -0.9151E+00, -0.3885E+00)( -0.2508E+01, -0.1863E+00)( 0.1335E-01, -0.5809E-04)( -0.4051E+01, -0.2773E+01)( ( 0.7499E+00, 0.1224E+00)( 0.2154E+00, -0.2583E+00)( -0.9157E+00, -0.1928E+01)( -0.9087E+00, -0.3733E+00)( -0.2504E+01, -0.1750E+00)( 0.1405E-01, -0.7803E-03)( -0.4099E+01, -0.2735E+01)( ( 0.7499E+00, 0.1035E+00)( 0.2328E+00, -0.2556E+00)( -0.1039E+01, -0.1962E+01)( -0.9146E+00, -0.3466E+00)( -0.2510E+01, -0.1567E+00)( 0.1571E-01, -0.9977E-03)( -0.4215E+01, -0.2721E+01)( ( 0.7499E+00, 0.8470E-01)( 0.2538E+00, -0.2500E+00)( -0.1210E+01, -0.1984E+01)( -0.9196E+00, -0.3162E+00)( -0.2515E+01, -0.1376E+00)( 0.1753E-01, -0.1129E-02)( -0.4373E+01, -0.2689E+01)( ( 0.7499E+00, 0.6588E-01)( 0.2794E+00, -0.2386E+00)( -0.1453E+01, -0.1984E+01)( -0.9242E+00, -0.2798E+00)( -0.2521E+01, -0.1172E+00)( 0.1954E-01, -0.1018E-02)( -0.4599E+01, -0.2620E+01)( ( 0.7499E+00, 0.4706E-01)( 0.3105E+00, -0.2155E+00)( -0.1812E+01, -0.1930E+01)( -0.9296E+00, -0.2337E+00)( -0.2528E+01, -0.9498E-01)( 0.2184E-01, -0.3851E-03)( -0.4937E+01, -0.2475E+01)( ( 0.7499E+00, 0.2823E-01)( 0.3465E+00, -0.1693E+00)( -0.2365E+01, -0.1742E+01)( -0.9387E+00, -0.1707E+00)( -0.2537E+01, -0.6902E-01)( 0.2471E-01, 0.1180E-02)( -0.5469E+01, -0.2150E+01)( ( 0.7499E+00, 0.9412E-02)( 0.3805E+00, -0.7787E-01)( -0.3252E+01, -0.1152E+01)( -0.9566E+00, -0.7571E-01)( -0.2552E+01, -0.3405E-01)( 0.2944E-01, 0.3582E-02)( -0.6351E+01, -0.1336E+01)( #Sb51 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kk # I1 : 17 # ISPIN : 2 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( 0.3259E+00, 0.6665E-03)( 0.6035E+00, 0.9432E-03)( -0.7056E+01, 0.1413E+00)( 0.1614E+01, 0.7988E-03)( 0.2707E-02, 0.4094E-05)( -0.4510E+01, 0.1437E+00)( ( -0.1200E+01, 0.1703E-01)( 0.3259E+00, 0.3384E-02)( 0.6035E+00, 0.4790E-02)( -0.6993E+01, 0.7116E+00)( 0.1614E+01, 0.4057E-02)( 0.2708E-02, 0.2071E-04)( -0.4447E+01, 0.7239E+00)( ( -0.1200E+01, 0.3914E-01)( 0.3257E+00, 0.7774E-02)( 0.6034E+00, 0.1101E-01)( -0.6726E+01, 0.1578E+01)( 0.1613E+01, 0.9325E-02)( 0.2711E-02, 0.4675E-04)( -0.4181E+01, 0.1606E+01)( ( -0.1200E+01, 0.6588E-01)( 0.3253E+00, 0.1306E-01)( 0.6030E+00, 0.1851E-01)( -0.6189E+01, 0.2461E+01)( 0.1613E+01, 0.1569E-01)( 0.2717E-02, 0.7582E-04)( -0.3645E+01, 0.2508E+01)( ( -0.1200E+01, 0.9262E-01)( 0.3246E+00, 0.1831E-01)( 0.6026E+00, 0.2600E-01)( -0.5518E+01, 0.3118E+01)( 0.1613E+01, 0.2205E-01)( 0.2725E-02, 0.1015E-03)( -0.2975E+01, 0.3185E+01)( ( -0.1200E+01, 0.1147E+00)( 0.3240E+00, 0.2262E-01)( 0.6021E+00, 0.3216E-01)( -0.4929E+01, 0.3495E+01)( 0.1613E+01, 0.2730E-01)( 0.2732E-02, 0.1202E-03)( -0.2388E+01, 0.3577E+01)( ( -0.1200E+01, 0.1284E+00)( 0.3235E+00, 0.2527E-01)( 0.6017E+00, 0.3597E-01)( -0.4570E+01, 0.3661E+01)( 0.1613E+01, 0.3055E-01)( 0.2735E-02, 0.1308E-03)( -0.2029E+01, 0.3753E+01)( ( -0.1198E+01, 0.1318E+00)( 0.3237E+00, 0.2598E-01)( 0.6021E+00, 0.3695E-01)( -0.4467E+01, 0.3653E+01)( 0.1613E+01, 0.3137E-01)( 0.2737E-02, 0.1328E-03)( -0.1926E+01, 0.3748E+01)( ( -0.1191E+01, 0.1318E+00)( 0.3250E+00, 0.2625E-01)( 0.6040E+00, 0.3715E-01)( -0.4397E+01, 0.3481E+01)( 0.1615E+01, 0.3147E-01)( 0.2743E-02, 0.1312E-03)( -0.1850E+01, 0.3576E+01)( ( -0.1179E+01, 0.1318E+00)( 0.3275E+00, 0.2674E-01)( 0.6075E+00, 0.3753E-01)( -0.4266E+01, 0.3198E+01)( 0.1618E+01, 0.3165E-01)( 0.2752E-02, 0.1286E-03)( -0.1710E+01, 0.3294E+01)( ( -0.1161E+01, 0.1318E+00)( 0.3311E+00, 0.2749E-01)( 0.6126E+00, 0.3808E-01)( -0.4071E+01, 0.2842E+01)( 0.1622E+01, 0.3192E-01)( 0.2766E-02, 0.1258E-03)( -0.1503E+01, 0.2940E+01)( ( -0.1138E+01, 0.1318E+00)( 0.3359E+00, 0.2850E-01)( 0.6194E+00, 0.3883E-01)( -0.3818E+01, 0.2455E+01)( 0.1628E+01, 0.3228E-01)( 0.2785E-02, 0.1234E-03)( -0.1232E+01, 0.2555E+01)( ( -0.1109E+01, 0.1318E+00)( 0.3421E+00, 0.2983E-01)( 0.6278E+00, 0.3979E-01)( -0.3519E+01, 0.2074E+01)( 0.1635E+01, 0.3272E-01)( 0.2808E-02, 0.1220E-03)( -0.9118E+00, 0.2177E+01)( ( -0.1075E+01, 0.1318E+00)( 0.3497E+00, 0.3153E-01)( 0.6380E+00, 0.4099E-01)( -0.3192E+01, 0.1725E+01)( 0.1643E+01, 0.3325E-01)( 0.2836E-02, 0.1222E-03)( -0.5586E+00, 0.1831E+01)( ( -0.1037E+01, 0.1318E+00)( 0.3590E+00, 0.3367E-01)( 0.6501E+00, 0.4246E-01)( -0.2856E+01, 0.1421E+01)( 0.1653E+01, 0.3389E-01)( 0.2870E-02, 0.1243E-03)( -0.1911E+00, 0.1532E+01)( ( -0.9938E+00, 0.1318E+00)( 0.3700E+00, 0.3638E-01)( 0.6641E+00, 0.4425E-01)( -0.2525E+01, 0.1166E+01)( 0.1664E+01, 0.3463E-01)( 0.2909E-02, 0.1285E-03)( 0.1759E+00, 0.1282E+01)( ( -0.9464E+00, 0.1318E+00)( 0.3833E+00, 0.3978E-01)( 0.6802E+00, 0.4641E-01)( -0.2211E+01, 0.9573E+00)( 0.1677E+01, 0.3548E-01)( 0.2955E-02, 0.1351E-03)( 0.5323E+00, 0.1079E+01)( ( -0.8949E+00, 0.1318E+00)( 0.3990E+00, 0.4411E-01)( 0.6986E+00, 0.4902E-01)( -0.1919E+01, 0.7887E+00)( 0.1691E+01, 0.3644E-01)( 0.3007E-02, 0.1442E-03)( 0.8725E+00, 0.9185E+00)( ( -0.8397E+00, 0.1318E+00)( 0.4177E+00, 0.4967E-01)( 0.7194E+00, 0.5217E-01)( -0.1652E+01, 0.6541E+00)( 0.1706E+01, 0.3754E-01)( 0.3069E-02, 0.1561E-03)( 0.1195E+01, 0.7936E+00)( ( -0.7810E+00, 0.1318E+00)( 0.4402E+00, 0.5692E-01)( 0.7431E+00, 0.5600E-01)( -0.1410E+01, 0.5470E+00)( 0.1723E+01, 0.3878E-01)( 0.3140E-02, 0.1711E-03)( 0.1499E+01, 0.6989E+00)( ( -0.7193E+00, 0.1318E+00)( 0.4672E+00, 0.6659E-01)( 0.7698E+00, 0.6069E-01)( -0.1192E+01, 0.4621E+00)( 0.1741E+01, 0.4017E-01)( 0.3222E-02, 0.1895E-03)( 0.1789E+01, 0.6297E+00)( ( -0.6548E+00, 0.1318E+00)( 0.5000E+00, 0.7982E-01)( 0.8001E+00, 0.6651E-01)( -0.9965E+00, 0.3946E+00)( 0.1761E+01, 0.4174E-01)( 0.3319E-02, 0.2113E-03)( 0.2068E+01, 0.5829E+00)( ( -0.5880E+00, 0.1318E+00)( 0.5403E+00, 0.9859E-01)( 0.8345E+00, 0.7386E-01)( -0.8203E+00, 0.3412E+00)( 0.1783E+01, 0.4352E-01)( 0.3432E-02, 0.2359E-03)( 0.2341E+01, 0.5574E+00)( ( -0.5194E+00, 0.1318E+00)( 0.5904E+00, 0.1265E+00)( 0.8738E+00, 0.8338E-01)( -0.6614E+00, 0.2989E+00)( 0.1806E+01, 0.4555E-01)( 0.3567E-02, 0.2603E-03)( 0.2612E+01, 0.5546E+00)( ( -0.4492E+00, 0.1318E+00)( 0.6527E+00, 0.1703E+00)( 0.9186E+00, 0.9622E-01)( -0.5172E+00, 0.2657E+00)( 0.1830E+01, 0.4791E-01)( 0.3734E-02, 0.2754E-03)( 0.2888E+01, 0.5804E+00)( ( -0.3779E+00, 0.1318E+00)( 0.7275E+00, 0.2437E+00)( 0.9700E+00, 0.1144E+00)( -0.3857E+00, 0.2403E+00)( 0.1857E+01, 0.5074E-01)( 0.3964E-02, 0.2585E-03)( 0.3172E+01, 0.6494E+00)( ( -0.3060E+00, 0.1318E+00)( 0.8005E+00, 0.3703E+00)( 0.1027E+01, 0.1419E+00)( -0.2651E+00, 0.2219E+00)( 0.1884E+01, 0.5431E-01)( 0.4380E-02, 0.1906E-03)( 0.3451E+01, 0.7886E+00)( ( -0.2339E+00, 0.1318E+00)( 0.8204E+00, 0.5565E+00)( 0.1085E+01, 0.1830E+00)( -0.1549E+00, 0.2107E+00)( 0.1913E+01, 0.5890E-01)( 0.5266E-02, 0.3099E-03)( 0.3669E+01, 0.1010E+01)( ( -0.1620E+00, 0.1318E+00)( 0.7593E+00, 0.7337E+00)( 0.1131E+01, 0.2321E+00)( -0.5709E-01, 0.2056E+00)( 0.1942E+01, 0.6404E-01)( 0.6326E-02, 0.1459E-02)( 0.3781E+01, 0.1237E+01)( ( -0.9077E-01, 0.1318E+00)( 0.6977E+00, 0.8877E+00)( 0.1169E+01, 0.2653E+00)( 0.2797E-01, 0.1998E+00)( 0.1970E+01, 0.6792E-01)( 0.6021E-02, 0.3289E-02)( 0.3871E+01, 0.1424E+01)( ( -0.2059E-01, 0.1318E+00)( 0.5938E+00, 0.1145E+01)( 0.1235E+01, 0.2844E+00)( 0.1097E+00, 0.1897E+00)( 0.2001E+01, 0.7049E-01)( 0.4890E-02, 0.3935E-02)( 0.3945E+01, 0.1694E+01)( ( 0.4808E-01, 0.1318E+00)( 0.2059E+00, 0.1387E+01)( 0.1335E+01, 0.3229E+00)( 0.1916E+00, 0.1823E+00)( 0.2034E+01, 0.7377E-01)( 0.4253E-02, 0.3968E-02)( 0.3771E+01, 0.1970E+01)( ( 0.1148E+00, 0.1318E+00)( -0.2794E+00, 0.1251E+01)( 0.1456E+01, 0.3924E+00)( 0.2716E+00, 0.1787E+00)( 0.2068E+01, 0.7761E-01)( 0.4054E-02, 0.3764E-02)( 0.3520E+01, 0.1904E+01)( ( 0.1793E+00, 0.1318E+00)( -0.4964E+00, 0.9097E+00)( 0.1596E+01, 0.5078E+00)( 0.3503E+00, 0.1796E+00)( 0.2104E+01, 0.8192E-01)( 0.4574E-02, 0.3815E-02)( 0.3559E+01, 0.1683E+01)( ( 0.2410E+00, 0.1318E+00)( -0.4966E+00, 0.6263E+00)( 0.1737E+01, 0.6974E+00)( 0.4271E+00, 0.1868E+00)( 0.2141E+01, 0.8754E-01)( 0.5316E-02, 0.4749E-02)( 0.3813E+01, 0.1603E+01)( ( 0.2997E+00, 0.1318E+00)( -0.4174E+00, 0.4563E+00)( 0.1823E+01, 0.9771E+00)( 0.4999E+00, 0.2016E+00)( 0.2177E+01, 0.9508E-01)( 0.5554E-02, 0.6596E-02)( 0.4089E+01, 0.1737E+01)( ( 0.3550E+00, 0.1318E+00)( -0.3329E+00, 0.3695E+00)( 0.1785E+01, 0.1301E+01)( 0.5653E+00, 0.2235E+00)( 0.2213E+01, 0.1045E+00)( 0.4591E-02, 0.8872E-02)( 0.4235E+01, 0.2008E+01)( ( 0.4064E+00, 0.1318E+00)( -0.2664E+00, 0.3298E+00)( 0.1618E+01, 0.1576E+01)( 0.6209E+00, 0.2493E+00)( 0.2246E+01, 0.1149E+00)( 0.2376E-02, 0.1050E-01)( 0.4221E+01, 0.2281E+01)( ( 0.4539E+00, 0.1318E+00)( -0.2197E+00, 0.3139E+00)( 0.1385E+01, 0.1740E+01)( 0.6670E+00, 0.2756E+00)( 0.2276E+01, 0.1247E+00)( -0.1012E-03, 0.1091E-01)( 0.4109E+01, 0.2465E+01)( ( 0.4969E+00, 0.1318E+00)( -0.1886E+00, 0.3097E+00)( 0.1162E+01, 0.1792E+01)( 0.7045E+00, 0.3009E+00)( 0.2304E+01, 0.1333E+00)( -0.2100E-02, 0.1065E-01)( 0.3979E+01, 0.2547E+01)( ( 0.5354E+00, 0.1318E+00)( -0.1697E+00, 0.3123E+00)( 0.9932E+00, 0.1771E+01)( 0.7338E+00, 0.3237E+00)( 0.2329E+01, 0.1404E+00)( -0.3719E-02, 0.1030E-01)( 0.3882E+01, 0.2558E+01)( ( 0.5690E+00, 0.1318E+00)( -0.1614E+00, 0.3181E+00)( 0.8923E+00, 0.1720E+01)( 0.7558E+00, 0.3420E+00)( 0.2352E+01, 0.1463E+00)( -0.5252E-02, 0.9954E-02)( 0.3833E+01, 0.2536E+01)( ( 0.5976E+00, 0.1318E+00)( -0.1619E+00, 0.3235E+00)( 0.8471E+00, 0.1672E+01)( 0.7727E+00, 0.3547E+00)( 0.2372E+01, 0.1512E+00)( -0.6742E-02, 0.9476E-02)( 0.3823E+01, 0.2510E+01)( ( 0.6209E+00, 0.1318E+00)( -0.1677E+00, 0.3258E+00)( 0.8365E+00, 0.1642E+01)( 0.7863E+00, 0.3625E+00)( 0.2390E+01, 0.1552E+00)( -0.8064E-02, 0.8847E-02)( 0.3837E+01, 0.2494E+01)( ( 0.6389E+00, 0.1318E+00)( -0.1749E+00, 0.3249E+00)( 0.8418E+00, 0.1630E+01)( 0.7974E+00, 0.3668E+00)( 0.2404E+01, 0.1584E+00)( -0.9100E-02, 0.8170E-02)( 0.3859E+01, 0.2488E+01)( ( 0.6514E+00, 0.1318E+00)( -0.1807E+00, 0.3225E+00)( 0.8505E+00, 0.1630E+01)( 0.8059E+00, 0.3690E+00)( 0.2414E+01, 0.1606E+00)( -0.9805E-02, 0.7589E-02)( 0.3880E+01, 0.2489E+01)( ( 0.6584E+00, 0.1318E+00)( -0.1841E+00, 0.3204E+00)( 0.8567E+00, 0.1633E+01)( 0.8109E+00, 0.3700E+00)( 0.2420E+01, 0.1619E+00)( -0.1018E-01, 0.7226E-02)( 0.3893E+01, 0.2492E+01)( ( 0.6635E+00, 0.1318E+00)( -0.1866E+00, 0.3186E+00)( 0.8615E+00, 0.1636E+01)( 0.8147E+00, 0.3706E+00)( 0.2424E+01, 0.1629E+00)( -0.1045E-01, 0.6947E-02)( 0.3903E+01, 0.2496E+01)( ( 0.6771E+00, 0.1318E+00)( -0.1930E+00, 0.3124E+00)( 0.8752E+00, 0.1654E+01)( 0.8259E+00, 0.3720E+00)( 0.2435E+01, 0.1656E+00)( -0.1113E-01, 0.6122E-02)( 0.3932E+01, 0.2510E+01)( ( 0.6984E+00, 0.1318E+00)( -0.2014E+00, 0.2993E+00)( 0.8936E+00, 0.1701E+01)( 0.8457E+00, 0.3742E+00)( 0.2454E+01, 0.1701E+00)( -0.1203E-01, 0.4668E-02)( 0.3980E+01, 0.2549E+01)( ( 0.7223E+00, 0.1318E+00)( -0.2070E+00, 0.2813E+00)( 0.8990E+00, 0.1784E+01)( 0.8716E+00, 0.3779E+00)( 0.2475E+01, 0.1760E+00)( -0.1277E-01, 0.2865E-02)( 0.4026E+01, 0.2622E+01)( ( 0.7425E+00, 0.1318E+00)( -0.2081E+00, 0.2650E+00)( 0.8803E+00, 0.1873E+01)( 0.8961E+00, 0.3831E+00)( 0.2494E+01, 0.1817E+00)( -0.1317E-01, 0.1259E-02)( 0.4049E+01, 0.2704E+01)( ( 0.7574E+00, 0.1318E+00)( -0.2070E+00, 0.2533E+00)( 0.8486E+00, 0.1945E+01)( 0.9151E+00, 0.3885E+00)( 0.2508E+01, 0.1863E+00)( -0.1335E-01, 0.5809E-04)( 0.4051E+01, 0.2773E+01)( ( 0.7499E+00, 0.1224E+00)( -0.2154E+00, 0.2583E+00)( 0.9157E+00, 0.1928E+01)( 0.9087E+00, 0.3733E+00)( 0.2504E+01, 0.1750E+00)( -0.1405E-01, 0.7803E-03)( 0.4099E+01, 0.2735E+01)( ( 0.7499E+00, 0.1035E+00)( -0.2328E+00, 0.2556E+00)( 0.1039E+01, 0.1962E+01)( 0.9146E+00, 0.3466E+00)( 0.2510E+01, 0.1567E+00)( -0.1571E-01, 0.9977E-03)( 0.4215E+01, 0.2721E+01)( ( 0.7499E+00, 0.8470E-01)( -0.2538E+00, 0.2500E+00)( 0.1210E+01, 0.1984E+01)( 0.9196E+00, 0.3162E+00)( 0.2515E+01, 0.1376E+00)( -0.1753E-01, 0.1129E-02)( 0.4373E+01, 0.2689E+01)( ( 0.7499E+00, 0.6588E-01)( -0.2794E+00, 0.2386E+00)( 0.1453E+01, 0.1984E+01)( 0.9242E+00, 0.2798E+00)( 0.2521E+01, 0.1172E+00)( -0.1954E-01, 0.1018E-02)( 0.4599E+01, 0.2620E+01)( ( 0.7499E+00, 0.4706E-01)( -0.3105E+00, 0.2155E+00)( 0.1812E+01, 0.1930E+01)( 0.9296E+00, 0.2337E+00)( 0.2528E+01, 0.9498E-01)( -0.2184E-01, 0.3851E-03)( 0.4937E+01, 0.2475E+01)( ( 0.7499E+00, 0.2823E-01)( -0.3465E+00, 0.1693E+00)( 0.2365E+01, 0.1742E+01)( 0.9387E+00, 0.1707E+00)( 0.2537E+01, 0.6902E-01)( -0.2471E-01, -0.1180E-02)( 0.5469E+01, 0.2150E+01)( ( 0.7499E+00, 0.9412E-02)( -0.3805E+00, 0.7787E-01)( 0.3252E+01, 0.1152E+01)( 0.9566E+00, 0.7571E-01)( 0.2552E+01, 0.3405E-01)( -0.2944E-01, -0.3582E-02)( 0.6351E+01, 0.1336E+01)( #Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kk # I1 : 18 # ISPIN : 1 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( -0.3211E+00, -0.3712E-03)( -0.7431E+00, -0.6687E-03)( -0.9710E+00, -0.6404E-03)( -0.1096E+01, -0.5253E-03)( 0.2593E-01, 0.2296E-03)( -0.3105E+01, -0.1976E-02)( ( -0.1200E+01, 0.1703E-01)( -0.3211E+00, -0.1884E-02)( -0.7431E+00, -0.3393E-02)( -0.9710E+00, -0.3248E-02)( -0.1096E+01, -0.2664E-02)( 0.2597E-01, 0.1162E-02)( -0.3105E+01, -0.1003E-01)( ( -0.1200E+01, 0.3914E-01)( -0.3211E+00, -0.4315E-02)( -0.7432E+00, -0.7763E-02)( -0.9711E+00, -0.7426E-02)( -0.1096E+01, -0.6087E-02)( 0.2612E-01, 0.2634E-02)( -0.3106E+01, -0.2296E-01)( ( -0.1200E+01, 0.6588E-01)( -0.3211E+00, -0.7212E-02)( -0.7433E+00, -0.1294E-01)( -0.9714E+00, -0.1236E-01)( -0.1097E+01, -0.1012E-01)( 0.2641E-01, 0.4303E-02)( -0.3106E+01, -0.3833E-01)( ( -0.1200E+01, 0.9262E-01)( -0.3210E+00, -0.1005E-01)( -0.7434E+00, -0.1798E-01)( -0.9716E+00, -0.1713E-01)( -0.1097E+01, -0.1401E-01)( 0.2678E-01, 0.5821E-02)( -0.3106E+01, -0.5334E-01)( ( -0.1200E+01, 0.1147E+00)( -0.3209E+00, -0.1234E-01)( -0.7434E+00, -0.2204E-01)( -0.9718E+00, -0.2095E-01)( -0.1097E+01, -0.1711E-01)( 0.2708E-01, 0.6962E-02)( -0.3106E+01, -0.6548E-01)( ( -0.1200E+01, 0.1284E+00)( -0.3208E+00, -0.1374E-01)( -0.7434E+00, -0.2450E-01)( -0.9719E+00, -0.2327E-01)( -0.1097E+01, -0.1899E-01)( 0.2726E-01, 0.7619E-02)( -0.3106E+01, -0.7287E-01)( ( -0.1198E+01, 0.1318E+00)( -0.3210E+00, -0.1409E-01)( -0.7436E+00, -0.2510E-01)( -0.9722E+00, -0.2382E-01)( -0.1098E+01, -0.1943E-01)( 0.2738E-01, 0.7755E-02)( -0.3107E+01, -0.7469E-01)( ( -0.1191E+01, 0.1318E+00)( -0.3217E+00, -0.1415E-01)( -0.7449E+00, -0.2514E-01)( -0.9734E+00, -0.2379E-01)( -0.1099E+01, -0.1936E-01)( 0.2771E-01, 0.7673E-02)( -0.3111E+01, -0.7476E-01)( ( -0.1179E+01, 0.1318E+00)( -0.3230E+00, -0.1426E-01)( -0.7471E+00, -0.2521E-01)( -0.9755E+00, -0.2375E-01)( -0.1100E+01, -0.1926E-01)( 0.2830E-01, 0.7546E-02)( -0.3118E+01, -0.7494E-01)( ( -0.1161E+01, 0.1318E+00)( -0.3248E+00, -0.1444E-01)( -0.7504E+00, -0.2537E-01)( -0.9786E+00, -0.2374E-01)( -0.1103E+01, -0.1916E-01)( 0.2916E-01, 0.7402E-02)( -0.3127E+01, -0.7530E-01)( ( -0.1138E+01, 0.1318E+00)( -0.3273E+00, -0.1471E-01)( -0.7548E+00, -0.2563E-01)( -0.9826E+00, -0.2378E-01)( -0.1106E+01, -0.1907E-01)( 0.3030E-01, 0.7275E-02)( -0.3140E+01, -0.7592E-01)( ( -0.1109E+01, 0.1318E+00)( -0.3305E+00, -0.1508E-01)( -0.7602E+00, -0.2603E-01)( -0.9876E+00, -0.2393E-01)( -0.1110E+01, -0.1904E-01)( 0.3171E-01, 0.7200E-02)( -0.3157E+01, -0.7688E-01)( ( -0.1075E+01, 0.1318E+00)( -0.3343E+00, -0.1558E-01)( -0.7668E+00, -0.2662E-01)( -0.9936E+00, -0.2419E-01)( -0.1115E+01, -0.1908E-01)( 0.3340E-01, 0.7205E-02)( -0.3176E+01, -0.7826E-01)( ( -0.1037E+01, 0.1318E+00)( -0.3388E+00, -0.1623E-01)( -0.7745E+00, -0.2742E-01)( -0.1001E+01, -0.2459E-01)( -0.1120E+01, -0.1920E-01)( 0.3538E-01, 0.7315E-02)( -0.3199E+01, -0.8013E-01)( ( -0.9938E+00, 0.1318E+00)( -0.3441E+00, -0.1707E-01)( -0.7834E+00, -0.2846E-01)( -0.1009E+01, -0.2517E-01)( -0.1126E+01, -0.1942E-01)( 0.3768E-01, 0.7555E-02)( -0.3225E+01, -0.8257E-01)( ( -0.9464E+00, 0.1318E+00)( -0.3503E+00, -0.1814E-01)( -0.7937E+00, -0.2981E-01)( -0.1018E+01, -0.2592E-01)( -0.1133E+01, -0.1975E-01)( 0.4033E-01, 0.7952E-02)( -0.3255E+01, -0.8566E-01)( ( -0.8949E+00, 0.1318E+00)( -0.3575E+00, -0.1948E-01)( -0.8055E+00, -0.3150E-01)( -0.1028E+01, -0.2689E-01)( -0.1141E+01, -0.2018E-01)( 0.4339E-01, 0.8542E-02)( -0.3288E+01, -0.8951E-01)( ( -0.8397E+00, 0.1318E+00)( -0.3657E+00, -0.2120E-01)( -0.8188E+00, -0.3364E-01)( -0.1039E+01, 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FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( 0.3211E+00, 0.3712E-03)( 0.7431E+00, 0.6687E-03)( 0.9710E+00, 0.6404E-03)( 0.1096E+01, 0.5253E-03)( -0.2593E-01, -0.2296E-03)( 0.3105E+01, 0.1976E-02)( ( -0.1200E+01, 0.1703E-01)( 0.3211E+00, 0.1884E-02)( 0.7431E+00, 0.3393E-02)( 0.9710E+00, 0.3248E-02)( 0.1096E+01, 0.2664E-02)( -0.2597E-01, -0.1162E-02)( 0.3105E+01, 0.1003E-01)( ( -0.1200E+01, 0.3914E-01)( 0.3211E+00, 0.4315E-02)( 0.7432E+00, 0.7763E-02)( 0.9711E+00, 0.7426E-02)( 0.1096E+01, 0.6087E-02)( -0.2612E-01, -0.2634E-02)( 0.3106E+01, 0.2296E-01)( ( -0.1200E+01, 0.6588E-01)( 0.3211E+00, 0.7212E-02)( 0.7433E+00, 0.1294E-01)( 0.9714E+00, 0.1236E-01)( 0.1097E+01, 0.1012E-01)( -0.2641E-01, -0.4303E-02)( 0.3106E+01, 0.3833E-01)( ( -0.1200E+01, 0.9262E-01)( 0.3210E+00, 0.1005E-01)( 0.7434E+00, 0.1798E-01)( 0.9716E+00, 0.1713E-01)( 0.1097E+01, 0.1401E-01)( -0.2678E-01, -0.5821E-02)( 0.3106E+01, 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0.9786E+00, 0.2374E-01)( 0.1103E+01, 0.1916E-01)( -0.2916E-01, -0.7402E-02)( 0.3127E+01, 0.7530E-01)( ( -0.1138E+01, 0.1318E+00)( 0.3273E+00, 0.1471E-01)( 0.7548E+00, 0.2563E-01)( 0.9826E+00, 0.2378E-01)( 0.1106E+01, 0.1907E-01)( -0.3030E-01, -0.7275E-02)( 0.3140E+01, 0.7592E-01)( ( -0.1109E+01, 0.1318E+00)( 0.3305E+00, 0.1508E-01)( 0.7602E+00, 0.2603E-01)( 0.9876E+00, 0.2393E-01)( 0.1110E+01, 0.1904E-01)( -0.3171E-01, -0.7200E-02)( 0.3157E+01, 0.7688E-01)( ( -0.1075E+01, 0.1318E+00)( 0.3343E+00, 0.1558E-01)( 0.7668E+00, 0.2662E-01)( 0.9936E+00, 0.2419E-01)( 0.1115E+01, 0.1908E-01)( -0.3340E-01, -0.7205E-02)( 0.3176E+01, 0.7826E-01)( ( -0.1037E+01, 0.1318E+00)( 0.3388E+00, 0.1623E-01)( 0.7745E+00, 0.2742E-01)( 0.1001E+01, 0.2459E-01)( 0.1120E+01, 0.1920E-01)( -0.3538E-01, -0.7315E-02)( 0.3199E+01, 0.8013E-01)( ( -0.9938E+00, 0.1318E+00)( 0.3441E+00, 0.1707E-01)( 0.7834E+00, 0.2846E-01)( 0.1009E+01, 0.2517E-01)( 0.1126E+01, 0.1942E-01)( -0.3768E-01, -0.7555E-02)( 0.3225E+01, 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0.1318E+00)( 0.4304E+00, 0.4166E+00)( 0.1138E+01, 0.5512E+00)( 0.1402E+01, 0.3035E+00)( 0.1431E+01, 0.1283E+00)( -0.2151E-01, -0.1633E+00)( 0.4381E+01, 0.1236E+01)( ( 0.4969E+00, 0.1318E+00)( 0.3919E+00, 0.4000E+00)( 0.1084E+01, 0.5863E+00)( 0.1397E+01, 0.3319E+00)( 0.1437E+01, 0.1402E+00)( -0.2390E-02, -0.1788E+00)( 0.4307E+01, 0.1280E+01)( ( 0.5354E+00, 0.1318E+00)( 0.3727E+00, 0.3792E+00)( 0.1035E+01, 0.5944E+00)( 0.1388E+01, 0.3524E+00)( 0.1441E+01, 0.1488E+00)( 0.1893E-01, -0.1870E+00)( 0.4255E+01, 0.1288E+01)( ( 0.5690E+00, 0.1318E+00)( 0.3656E+00, 0.3615E+00)( 0.9997E+00, 0.5862E+00)( 0.1379E+01, 0.3656E+00)( 0.1445E+01, 0.1548E+00)( 0.3876E-01, -0.1890E+00)( 0.4228E+01, 0.1279E+01)( ( 0.5976E+00, 0.1318E+00)( 0.3649E+00, 0.3483E+00)( 0.9799E+00, 0.5728E+00)( 0.1371E+01, 0.3724E+00)( 0.1449E+01, 0.1593E+00)( 0.5505E-01, -0.1871E+00)( 0.4220E+01, 0.1266E+01)( ( 0.6209E+00, 0.1318E+00)( 0.3673E+00, 0.3389E+00)( 0.9704E+00, 0.5605E+00)( 0.1366E+01, 0.3749E+00)( 0.1453E+01, 0.1629E+00)( 0.6731E-01, -0.1833E+00)( 0.4224E+01, 0.1254E+01)( ( 0.6389E+00, 0.1318E+00)( 0.3708E+00, 0.3326E+00)( 0.9670E+00, 0.5513E+00)( 0.1364E+01, 0.3754E+00)( 0.1456E+01, 0.1655E+00)( 0.7580E-01, -0.1793E+00)( 0.4234E+01, 0.1246E+01)( ( 0.6514E+00, 0.1318E+00)( 0.3742E+00, 0.3289E+00)( 0.9663E+00, 0.5454E+00)( 0.1364E+01, 0.3754E+00)( 0.1459E+01, 0.1674E+00)( 0.8113E-01, -0.1761E+00)( 0.4244E+01, 0.1241E+01)( ( 0.6584E+00, 0.1318E+00)( 0.3763E+00, 0.3270E+00)( 0.9666E+00, 0.5424E+00)( 0.1364E+01, 0.3754E+00)( 0.1460E+01, 0.1685E+00)( 0.8386E-01, -0.1743E+00)( 0.4251E+01, 0.1239E+01)( ( 0.6635E+00, 0.1318E+00)( 0.3780E+00, 0.3258E+00)( 0.9670E+00, 0.5403E+00)( 0.1365E+01, 0.3754E+00)( 0.1461E+01, 0.1692E+00)( 0.8573E-01, -0.1729E+00)( 0.4257E+01, 0.1238E+01)( ( 0.6771E+00, 0.1318E+00)( 0.3832E+00, 0.3230E+00)( 0.9691E+00, 0.5354E+00)( 0.1367E+01, 0.3756E+00)( 0.1464E+01, 0.1714E+00)( 0.9031E-01, -0.1690E+00)( 0.4274E+01, 0.1237E+01)( ( 0.6984E+00, 0.1318E+00)( 0.3927E+00, 0.3207E+00)( 0.9747E+00, 0.5303E+00)( 0.1372E+01, 0.3774E+00)( 0.1469E+01, 0.1751E+00)( 0.9607E-01, -0.1631E+00)( 0.4305E+01, 0.1241E+01)( ( 0.7223E+00, 0.1318E+00)( 0.4047E+00, 0.3216E+00)( 0.9829E+00, 0.5291E+00)( 0.1380E+01, 0.3826E+00)( 0.1475E+01, 0.1802E+00)( 0.1009E+00, -0.1575E+00)( 0.4344E+01, 0.1256E+01)( ( 0.7425E+00, 0.1318E+00)( 0.4152E+00, 0.3255E+00)( 0.9897E+00, 0.5320E+00)( 0.1387E+01, 0.3901E+00)( 0.1480E+01, 0.1853E+00)( 0.1044E+00, -0.1541E+00)( 0.4376E+01, 0.1279E+01)( ( 0.7574E+00, 0.1318E+00)( 0.4227E+00, 0.3301E+00)( 0.9936E+00, 0.5358E+00)( 0.1391E+01, 0.3972E+00)( 0.1484E+01, 0.1896E+00)( 0.1071E+00, -0.1524E+00)( 0.4398E+01, 0.1300E+01)( ( 0.7499E+00, 0.1224E+00)( 0.4220E+00, 0.3226E+00)( 0.9945E+00, 0.5310E+00)( 0.1394E+01, 0.3907E+00)( 0.1485E+01, 0.1852E+00)( 0.1067E+00, -0.1547E+00)( 0.4402E+01, 0.1275E+01)( ( 0.7499E+00, 0.1035E+00)( 0.4289E+00, 0.3106E+00)( 0.1002E+01, 0.5236E+00)( 0.1405E+01, 0.3831E+00)( 0.1491E+01, 0.1803E+00)( 0.1082E+00, -0.1566E+00)( 0.4435E+01, 0.1241E+01)( ( 0.7499E+00, 0.8470E-01)( 0.4375E+00, 0.2951E+00)( 0.1014E+01, 0.5126E+00)( 0.1420E+01, 0.3713E+00)( 0.1499E+01, 0.1740E+00)( 0.1085E+00, -0.1559E+00)( 0.4479E+01, 0.1197E+01)( ( 0.7499E+00, 0.6588E-01)( 0.4493E+00, 0.2742E+00)( 0.1036E+01, 0.4953E+00)( 0.1442E+01, 0.3521E+00)( 0.1508E+01, 0.1652E+00)( 0.1071E+00, -0.1505E+00)( 0.4543E+01, 0.1136E+01)( ( 0.7499E+00, 0.4706E-01)( 0.4672E+00, 0.2443E+00)( 0.1077E+01, 0.4659E+00)( 0.1474E+01, 0.3185E+00)( 0.1522E+01, 0.1511E+00)( 0.1027E+00, -0.1366E+00)( 0.4642E+01, 0.1043E+01)( ( 0.7499E+00, 0.2823E-01)( 0.4965E+00, 0.1955E+00)( 0.1155E+01, 0.4100E+00)( 0.1523E+01, 0.2557E+00)( 0.1544E+01, 0.1259E+00)( 0.9381E-01, -0.1066E+00)( 0.4813E+01, 0.8805E+00)( ( 0.7499E+00, 0.9412E-02)( 0.5425E+00, 0.9830E-01)( 0.1329E+01, 0.2793E+00)( 0.1595E+01, 0.1266E+00)( 0.1581E+01, 0.7413E-01)( 0.8133E-01, -0.4532E-01)( 0.5129E+01, 0.5330E+00)( #Te52 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kk # I1 : 19 # ISPIN : 1 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( -0.3581E+00, -0.8377E-03)( -0.6440E+00, -0.9933E-03)( 0.1122E+01, -0.9613E-02)( -0.1607E+01, -0.8406E-03)( -0.1022E-01, 0.1698E-04)( -0.1498E+01, -0.1227E-01)( ( -0.1200E+01, 0.1703E-01)( -0.3581E+00, -0.4253E-02)( -0.6440E+00, -0.5044E-02)( 0.1121E+01, -0.4880E-01)( -0.1607E+01, -0.4269E-02)( -0.1022E-01, 0.8592E-04)( -0.1499E+01, -0.6228E-01)( ( -0.1200E+01, 0.3914E-01)( -0.3578E+00, -0.9763E-02)( -0.6438E+00, -0.1158E-01)( 0.1116E+01, -0.1119E+00)( -0.1607E+01, -0.9806E-02)( -0.1020E-01, 0.1943E-03)( -0.1503E+01, -0.1429E+00)( ( -0.1200E+01, 0.6588E-01)( -0.3573E+00, -0.1638E-01)( -0.6436E+00, -0.1945E-01)( 0.1106E+01, -0.1875E+00)( -0.1607E+01, -0.1648E-01)( -0.1017E-01, 0.3161E-03)( -0.1512E+01, -0.2395E+00)( ( -0.1200E+01, 0.9262E-01)( -0.3565E+00, -0.2293E-01)( 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0.7574E+00, 0.1318E+00)( 0.1060E+00, -0.1615E+00)( 0.1210E+00, -0.1963E+01)( -0.1189E+01, -0.3977E+00)( -0.2547E+01, -0.1803E+00)( 0.2706E-02, 0.6765E-02)( -0.3507E+01, -0.2695E+01)( ( 0.7499E+00, 0.1224E+00)( 0.1075E+00, -0.1587E+00)( 0.1292E+00, -0.1992E+01)( -0.1192E+01, -0.3785E+00)( -0.2543E+01, -0.1685E+00)( 0.3291E-02, 0.6040E-02)( -0.3495E+01, -0.2691E+01)( ( 0.7499E+00, 0.1035E+00)( 0.1056E+00, -0.1535E+00)( 0.1678E+00, -0.2007E+01)( -0.1216E+01, -0.3564E+00)( -0.2550E+01, -0.1499E+00)( 0.4737E-02, 0.5382E-02)( -0.3487E+01, -0.2661E+01)( ( 0.7499E+00, 0.8470E-01)( 0.1014E+00, -0.1479E+00)( 0.1994E+00, -0.1995E+01)( -0.1243E+01, -0.3325E+00)( -0.2557E+01, -0.1307E+00)( 0.6274E-02, 0.4090E-02)( -0.3492E+01, -0.2602E+01)( ( 0.7499E+00, 0.6588E-01)( 0.9370E-01, -0.1416E+00)( 0.2151E+00, -0.1934E+01)( -0.1275E+01, -0.3061E+00)( -0.2564E+01, -0.1104E+00)( 0.7795E-02, 0.1758E-02)( -0.3523E+01, -0.2490E+01)( ( 0.7499E+00, 0.4706E-01)( 0.7949E-01, -0.1335E+00)( 0.1983E+00, -0.1783E+01)( -0.1318E+01, -0.2751E+00)( -0.2573E+01, -0.8840E-01)( 0.8941E-02, -0.2297E-02)( -0.3604E+01, -0.2282E+01)( ( 0.7499E+00, 0.2823E-01)( 0.5274E-01, -0.1191E+00)( 0.1154E+00, -0.1456E+01)( -0.1380E+01, -0.2332E+00)( -0.2584E+01, -0.6258E-01)( 0.8363E-02, -0.9093E-02)( -0.3788E+01, -0.1880E+01)( ( 0.7499E+00, 0.9412E-02)( 0.2262E-03, -0.8110E-01)( -0.9710E-01, -0.7502E+00)( -0.1487E+01, -0.1576E+00)( -0.2599E+01, -0.2746E-01)( -0.1116E-02, -0.1879E-01)( -0.4184E+01, -0.1035E+01)( #Te52 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kk # I1 : 19 # ISPIN : 2 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( 0.3581E+00, 0.8377E-03)( 0.6440E+00, 0.9933E-03)( -0.1122E+01, 0.9613E-02)( 0.1607E+01, 0.8406E-03)( 0.1022E-01, -0.1698E-04)( 0.1498E+01, 0.1227E-01)( ( -0.1200E+01, 0.1703E-01)( 0.3581E+00, 0.4253E-02)( 0.6440E+00, 0.5044E-02)( -0.1121E+01, 0.4880E-01)( 0.1607E+01, 0.4269E-02)( 0.1022E-01, -0.8592E-04)( 0.1499E+01, 0.6228E-01)( ( -0.1200E+01, 0.3914E-01)( 0.3578E+00, 0.9763E-02)( 0.6438E+00, 0.1158E-01)( -0.1116E+01, 0.1119E+00)( 0.1607E+01, 0.9806E-02)( 0.1020E-01, -0.1943E-03)( 0.1503E+01, 0.1429E+00)( ( -0.1200E+01, 0.6588E-01)( 0.3573E+00, 0.1638E-01)( 0.6436E+00, 0.1945E-01)( -0.1106E+01, 0.1875E+00)( 0.1607E+01, 0.1648E-01)( 0.1017E-01, -0.3161E-03)( 0.1512E+01, 0.2395E+00)( ( -0.1200E+01, 0.9262E-01)( 0.3565E+00, 0.2293E-01)( 0.6431E+00, 0.2727E-01)( -0.1092E+01, 0.2618E+00)( 0.1607E+01, 0.2313E-01)( 0.1014E-01, -0.4255E-03)( 0.1525E+01, 0.3347E+00)( ( -0.1200E+01, 0.1147E+00)( 0.3556E+00, 0.2828E-01)( 0.6426E+00, 0.3370E-01)( -0.1077E+01, 0.3219E+00)( 0.1607E+01, 0.2861E-01)( 0.1010E-01, -0.5066E-03)( 0.1539E+01, 0.4120E+00)( ( -0.1200E+01, 0.1284E+00)( 0.3549E+00, 0.3155E-01)( 0.6422E+00, 0.3765E-01)( -0.1066E+01, 0.3583E+00)( 0.1607E+01, 0.3199E-01)( 0.1008E-01, -0.5530E-03)( 0.1548E+01, 0.4590E+00)( ( -0.1198E+01, 0.1318E+00)( 0.3551E+00, 0.3243E-01)( 0.6426E+00, 0.3866E-01)( -0.1058E+01, 0.3658E+00)( 0.1607E+01, 0.3284E-01)( 0.1007E-01, -0.5616E-03)( 0.1556E+01, 0.4691E+00)( ( -0.1191E+01, 0.1318E+00)( 0.3568E+00, 0.3280E-01)( 0.6446E+00, 0.3888E-01)( -0.1040E+01, 0.3598E+00)( 0.1609E+01, 0.3292E-01)( 0.1005E-01, -0.5516E-03)( 0.1580E+01, 0.4639E+00)( ( -0.1179E+01, 0.1318E+00)( 0.3599E+00, 0.3347E-01)( 0.6483E+00, 0.3927E-01)( -0.1008E+01, 0.3496E+00)( 0.1612E+01, 0.3308E-01)( 0.1001E-01, -0.5350E-03)( 0.1622E+01, 0.4549E+00)( ( -0.1161E+01, 0.1318E+00)( 0.3644E+00, 0.3449E-01)( 0.6536E+00, 0.3985E-01)( -0.9639E+00, 0.3357E+00)( 0.1616E+01, 0.3332E-01)( 0.9948E-02, -0.5141E-03)( 0.1680E+01, 0.4429E+00)( ( -0.1138E+01, 0.1318E+00)( 0.3704E+00, 0.3590E-01)( 0.6606E+00, 0.4065E-01)( -0.9087E+00, 0.3190E+00)( 0.1622E+01, 0.3365E-01)( 0.9871E-02, -0.4912E-03)( 0.1754E+01, 0.4287E+00)( ( -0.1109E+01, 0.1318E+00)( 0.3781E+00, 0.3776E-01)( 0.6694E+00, 0.4169E-01)( -0.8446E+00, 0.3005E+00)( 0.1630E+01, 0.3406E-01)( 0.9778E-02, -0.4684E-03)( 0.1842E+01, 0.4135E+00)( ( -0.1075E+01, 0.1318E+00)( 0.3877E+00, 0.4018E-01)( 0.6801E+00, 0.4300E-01)( -0.7736E+00, 0.2809E+00)( 0.1638E+01, 0.3458E-01)( 0.9670E-02, -0.4475E-03)( 0.1942E+01, 0.3982E+00)( ( -0.1037E+01, 0.1318E+00)( 0.3994E+00, 0.4327E-01)( 0.6927E+00, 0.4463E-01)( -0.6976E+00, 0.2610E+00)( 0.1648E+01, 0.3520E-01)( 0.9550E-02, -0.4294E-03)( 0.2053E+01, 0.3837E+00)( ( -0.9938E+00, 0.1318E+00)( 0.4136E+00, 0.4723E-01)( 0.7075E+00, 0.4661E-01)( -0.6184E+00, 0.2416E+00)( 0.1660E+01, 0.3592E-01)( 0.9418E-02, -0.4147E-03)( 0.2172E+01, 0.3710E+00)( ( -0.9464E+00, 0.1318E+00)( 0.4307E+00, 0.5230E-01)( 0.7244E+00, 0.4901E-01)( -0.5374E+00, 0.2231E+00)( 0.1673E+01, 0.3676E-01)( 0.9276E-02, -0.4040E-03)( 0.2300E+01, 0.3608E+00)( ( -0.8949E+00, 0.1318E+00)( 0.4513E+00, 0.5886E-01)( 0.7439E+00, 0.5191E-01)( -0.4561E+00, 0.2059E+00)( 0.1688E+01, 0.3773E-01)( 0.9125E-02, -0.3977E-03)( 0.2436E+01, 0.3540E+00)( ( -0.8397E+00, 0.1318E+00)( 0.4762E+00, 0.6747E-01)( 0.7660E+00, 0.5542E-01)( -0.3752E+00, 0.1901E+00)( 0.1704E+01, 0.3882E-01)( 0.8964E-02, -0.3971E-03)( 0.2579E+01, 0.3515E+00)( ( -0.7810E+00, 0.1318E+00)( 0.5064E+00, 0.7899E-01)( 0.7911E+00, 0.5966E-01)( -0.2956E+00, 0.1760E+00)( 0.1721E+01, 0.4006E-01)( 0.8793E-02, -0.4039E-03)( 0.2732E+01, 0.3543E+00)( ( -0.7193E+00, 0.1318E+00)( 0.5436E+00, 0.9478E-01)( 0.8197E+00, 0.6483E-01)( -0.2178E+00, 0.1635E+00)( 0.1740E+01, 0.4144E-01)( 0.8609E-02, -0.4218E-03)( 0.2894E+01, 0.3641E+00)( ( -0.6548E+00, 0.1318E+00)( 0.5897E+00, 0.1171E+00)( 0.8521E+00, 0.7119E-01)( -0.1420E+00, 0.1526E+00)( 0.1761E+01, 0.4300E-01)( 0.8411E-02, -0.4569E-03)( 0.3069E+01, 0.3835E+00)( ( -0.5880E+00, 0.1318E+00)( 0.6478E+00, 0.1501E+00)( 0.8891E+00, 0.7912E-01)( -0.6836E-01, 0.1434E+00)( 0.1783E+01, 0.4474E-01)( 0.8192E-02, -0.5216E-03)( 0.3259E+01, 0.4168E+00)( ( -0.5194E+00, 0.1318E+00)( 0.7215E+00, 0.2011E+00)( 0.9313E+00, 0.8920E-01)( 0.3138E-02, 0.1357E+00)( 0.1806E+01, 0.4669E-01)( 0.7946E-02, -0.6397E-03)( 0.3470E+01, 0.4721E+00)( ( -0.4492E+00, 0.1318E+00)( 0.8150E+00, 0.2853E+00)( 0.9797E+00, 0.1024E+00)( 0.7261E-01, 0.1296E+00)( 0.1832E+01, 0.4890E-01)( 0.7671E-02, -0.8620E-03)( 0.3707E+01, 0.5653E+00)( ( -0.3779E+00, 0.1318E+00)( 0.9263E+00, 0.4337E+00)( 0.1035E+01, 0.1203E+00)( 0.1402E+00, 0.1252E+00)( 0.1859E+01, 0.5144E-01)( 0.7399E-02, -0.1297E-02)( 0.3968E+01, 0.7293E+00)( ( -0.3060E+00, 0.1318E+00)( 0.1019E+01, 0.7039E+00)( 0.1098E+01, 0.1457E+00)( 0.2062E+00, 0.1226E+00)( 0.1887E+01, 0.5442E-01)( 0.7339E-02, -0.2120E-02)( 0.4218E+01, 0.1024E+01)( ( -0.2339E+00, 0.1318E+00)( 0.9491E+00, 0.1130E+01)( 0.1167E+01, 0.1811E+00)( 0.2704E+00, 0.1222E+00)( 0.1917E+01, 0.5794E-01)( 0.8119E-02, -0.3209E-02)( 0.4311E+01, 0.1488E+01)( ( -0.1620E+00, 0.1318E+00)( 0.5255E+00, 0.1518E+01)( 0.1238E+01, 0.2239E+00)( 0.3325E+00, 0.1240E+00)( 0.1947E+01, 0.6177E-01)( 0.9918E-02, -0.3402E-02)( 0.4053E+01, 0.1924E+01)( ( -0.9077E-01, 0.1318E+00)( -0.9028E-01, 0.1485E+01)( 0.1319E+01, 0.2723E+00)( 0.3924E+00, 0.1274E+00)( 0.1979E+01, 0.6572E-01)( 0.1138E-01, -0.2210E-02)( 0.3612E+01, 0.1948E+01)( ( -0.2059E-01, 0.1318E+00)( -0.4025E+00, 0.1132E+01)( 0.1414E+01, 0.3400E+00)( 0.4502E+00, 0.1335E+00)( 0.2012E+01, 0.7021E-01)( 0.1191E-01, -0.5779E-03)( 0.3485E+01, 0.1675E+01)( ( 0.4808E-01, 0.1318E+00)( -0.4737E+00, 0.8730E+00)( 0.1506E+01, 0.4269E+00)( 0.5029E+00, 0.1403E+00)( 0.2045E+01, 0.7504E-01)( 0.1167E-01, 0.1161E-02)( 0.3592E+01, 0.1516E+01)( ( 0.1148E+00, 0.1318E+00)( -0.5126E+00, 0.6769E+00)( 0.1611E+01, 0.5167E+00)( 0.5542E+00, 0.1425E+00)( 0.2079E+01, 0.7897E-01)( 0.1048E-01, 0.2391E-02)( 0.3742E+01, 0.1417E+01)( ( 0.1793E+00, 0.1318E+00)( -0.4979E+00, 0.4967E+00)( 0.1757E+01, 0.6419E+00)( 0.6101E+00, 0.1443E+00)( 0.2115E+01, 0.8264E-01)( 0.9245E-02, 0.2496E-02)( 0.3994E+01, 0.1368E+01)( ( 0.2410E+00, 0.1318E+00)( -0.4372E+00, 0.3644E+00)( 0.1924E+01, 0.8552E+00)( 0.6689E+00, 0.1511E+00)( 0.2152E+01, 0.8725E-01)( 0.8921E-02, 0.2117E-02)( 0.4317E+01, 0.1460E+01)( ( 0.2997E+00, 0.1318E+00)( -0.3646E+00, 0.2855E+00)( 0.2045E+01, 0.1188E+01)( 0.7267E+00, 0.1644E+00)( 0.2189E+01, 0.9331E-01)( 0.9505E-02, 0.2353E-02)( 0.4605E+01, 0.1733E+01)( ( 0.3550E+00, 0.1318E+00)( -0.3023E+00, 0.2447E+00)( 0.2028E+01, 0.1602E+01)( 0.7797E+00, 0.1828E+00)( 0.2226E+01, 0.1007E+00)( 0.1003E-01, 0.4153E-02)( 0.4742E+01, 0.2134E+01)( ( 0.4064E+00, 0.1318E+00)( -0.2566E+00, 0.2249E+00)( 0.1844E+01, 0.1992E+01)( 0.8260E+00, 0.2032E+00)( 0.2261E+01, 0.1086E+00)( 0.8502E-02, 0.7019E-02)( 0.4683E+01, 0.2536E+01)( ( 0.4539E+00, 0.1318E+00)( -0.2261E+00, 0.2138E+00)( 0.1552E+01, 0.2271E+01)( 0.8665E+00, 0.2223E+00)( 0.2293E+01, 0.1164E+00)( 0.4639E-02, 0.8290E-02)( 0.4490E+01, 0.2831E+01)( ( 0.4969E+00, 0.1318E+00)( -0.2058E+00, 0.2045E+00)( 0.1234E+01, 0.2426E+01)( 0.9030E+00, 0.2388E+00)( 0.2324E+01, 0.1234E+00)( 0.1004E-02, 0.6887E-02)( 0.4256E+01, 0.3000E+01)( ( 0.5354E+00, 0.1318E+00)( -0.1906E+00, 0.1952E+00)( 0.9407E+00, 0.2488E+01)( 0.9370E+00, 0.2527E+00)( 0.2352E+01, 0.1296E+00)( -0.9493E-03, 0.4481E-02)( 0.4038E+01, 0.3070E+01)( ( 0.5690E+00, 0.1318E+00)( -0.1779E+00, 0.1865E+00)( 0.6915E+00, 0.2488E+01)( 0.9690E+00, 0.2648E+00)( 0.2378E+01, 0.1351E+00)( -0.1721E-02, 0.2317E-02)( 0.3859E+01, 0.3077E+01)( ( 0.5976E+00, 0.1318E+00)( -0.1669E+00, 0.1791E+00)( 0.4928E+00, 0.2453E+01)( 0.9986E+00, 0.2760E+00)( 0.2401E+01, 0.1400E+00)( -0.1929E-02, 0.6428E-03)( 0.3724E+01, 0.3048E+01)( ( 0.6209E+00, 0.1318E+00)( -0.1576E+00, 0.1736E+00)( 0.3440E+00, 0.2401E+01)( 0.1024E+01, 0.2863E+00)( 0.2421E+01, 0.1443E+00)( -0.1902E-02, -0.5637E-03)( 0.3630E+01, 0.3004E+01)( ( 0.6389E+00, 0.1318E+00)( -0.1502E+00, 0.1697E+00)( 0.2405E+00, 0.2349E+01)( 0.1045E+01, 0.2954E+00)( 0.2436E+01, 0.1478E+00)( -0.1818E-02, -0.1376E-02)( 0.3570E+01, 0.2960E+01)( ( 0.6514E+00, 0.1318E+00)( -0.1449E+00, 0.1674E+00)( 0.1755E+00, 0.2307E+01)( 0.1061E+01, 0.3025E+00)( 0.2447E+01, 0.1504E+00)( -0.1758E-02, -0.1881E-02)( 0.3537E+01, 0.2925E+01)( ( 0.6584E+00, 0.1318E+00)( -0.1420E+00, 0.1662E+00)( 0.1421E+00, 0.2282E+01)( 0.1069E+01, 0.3068E+00)( 0.2454E+01, 0.1519E+00)( -0.1732E-02, -0.2145E-02)( 0.3521E+01, 0.2905E+01)( ( 0.6635E+00, 0.1318E+00)( -0.1399E+00, 0.1654E+00)( 0.1193E+00, 0.2264E+01)( 0.1075E+01, 0.3101E+00)( 0.2458E+01, 0.1530E+00)( -0.1719E-02, -0.2328E-02)( 0.3511E+01, 0.2890E+01)( ( 0.6771E+00, 0.1318E+00)( -0.1341E+00, 0.1636E+00)( 0.6338E-01, 0.2213E+01)( 0.1093E+01, 0.3196E+00)( 0.2471E+01, 0.1562E+00)( -0.1718E-02, -0.2808E-02)( 0.3491E+01, 0.2849E+01)( ( 0.6984E+00, 0.1318E+00)( -0.1255E+00, 0.1617E+00)( -0.5990E-02, 0.2133E+01)( 0.1119E+01, 0.3366E+00)( 0.2491E+01, 0.1617E+00)( -0.1843E-02, -0.3562E-02)( 0.3477E+01, 0.2789E+01)( ( 0.7223E+00, 0.1318E+00)( -0.1165E+00, 0.1609E+00)( -0.6143E-01, 0.2051E+01)( 0.1149E+01, 0.3591E+00)( 0.2513E+01, 0.1686E+00)( -0.2163E-02, -0.4575E-02)( 0.3482E+01, 0.2735E+01)( ( 0.7425E+00, 0.1318E+00)( -0.1100E+00, 0.1611E+00)( -0.9683E-01, 0.1995E+01)( 0.1173E+01, 0.3807E+00)( 0.2533E+01, 0.1751E+00)( -0.2501E-02, -0.5715E-02)( 0.3496E+01, 0.2706E+01)( ( 0.7574E+00, 0.1318E+00)( -0.1060E+00, 0.1615E+00)( -0.1210E+00, 0.1963E+01)( 0.1189E+01, 0.3977E+00)( 0.2547E+01, 0.1803E+00)( -0.2706E-02, -0.6765E-02)( 0.3507E+01, 0.2695E+01)( ( 0.7499E+00, 0.1224E+00)( -0.1075E+00, 0.1587E+00)( -0.1292E+00, 0.1992E+01)( 0.1192E+01, 0.3785E+00)( 0.2543E+01, 0.1685E+00)( -0.3291E-02, -0.6040E-02)( 0.3495E+01, 0.2691E+01)( ( 0.7499E+00, 0.1035E+00)( -0.1056E+00, 0.1535E+00)( -0.1678E+00, 0.2007E+01)( 0.1216E+01, 0.3564E+00)( 0.2550E+01, 0.1499E+00)( -0.4737E-02, -0.5382E-02)( 0.3487E+01, 0.2661E+01)( ( 0.7499E+00, 0.8470E-01)( -0.1014E+00, 0.1479E+00)( -0.1994E+00, 0.1995E+01)( 0.1243E+01, 0.3325E+00)( 0.2557E+01, 0.1307E+00)( -0.6274E-02, -0.4090E-02)( 0.3492E+01, 0.2602E+01)( ( 0.7499E+00, 0.6588E-01)( -0.9370E-01, 0.1416E+00)( -0.2151E+00, 0.1934E+01)( 0.1275E+01, 0.3061E+00)( 0.2564E+01, 0.1104E+00)( -0.7795E-02, -0.1758E-02)( 0.3523E+01, 0.2490E+01)( ( 0.7499E+00, 0.4706E-01)( -0.7949E-01, 0.1335E+00)( -0.1983E+00, 0.1783E+01)( 0.1318E+01, 0.2751E+00)( 0.2573E+01, 0.8840E-01)( -0.8941E-02, 0.2297E-02)( 0.3604E+01, 0.2282E+01)( ( 0.7499E+00, 0.2823E-01)( -0.5274E-01, 0.1191E+00)( -0.1154E+00, 0.1456E+01)( 0.1380E+01, 0.2332E+00)( 0.2584E+01, 0.6258E-01)( -0.8363E-02, 0.9093E-02)( 0.3788E+01, 0.1880E+01)( ( 0.7499E+00, 0.9412E-02)( -0.2262E-03, 0.8110E-01)( 0.9710E-01, 0.7502E+00)( 0.1487E+01, 0.1576E+00)( 0.2599E+01, 0.2746E-01)( 0.1116E-02, 0.1879E-01)( 0.4184E+01, 0.1035E+01)( #Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kk # I1 : 20 # ISPIN : 1 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( -0.3208E+00, -0.2917E-03)( -0.7582E+00, -0.5247E-03)( -0.1009E+01, -0.5073E-03)( -0.1154E+01, -0.4191E-03)( 0.4783E-02, 0.2295E-04)( -0.3238E+01, -0.1720E-02)( ( -0.1200E+01, 0.1703E-01)( -0.3208E+00, -0.1481E-02)( -0.7582E+00, -0.2665E-02)( -0.1009E+01, -0.2576E-02)( -0.1154E+01, -0.2128E-02)( 0.4781E-02, 0.1166E-03)( -0.3238E+01, -0.8734E-02)( ( -0.1200E+01, 0.3914E-01)( -0.3207E+00, -0.3404E-02)( -0.7581E+00, -0.6122E-02)( -0.1009E+01, -0.5919E-02)( -0.1154E+01, -0.4891E-02)( 0.4775E-02, 0.2681E-03)( -0.3238E+01, -0.2007E-01)( ( -0.1200E+01, 0.6588E-01)( -0.3206E+00, -0.5722E-02)( -0.7580E+00, -0.1029E-01)( -0.1009E+01, -0.9954E-02)( -0.1154E+01, -0.8226E-02)( 0.4761E-02, 0.4514E-03)( -0.3237E+01, -0.3374E-01)( ( -0.1200E+01, 0.9262E-01)( -0.3204E+00, -0.8032E-02)( -0.7578E+00, -0.1445E-01)( -0.1009E+01, -0.1398E-01)( -0.1154E+01, -0.1155E-01)( 0.4741E-02, 0.6345E-03)( -0.3237E+01, -0.4738E-01)( ( -0.1200E+01, 0.1147E+00)( -0.3203E+00, -0.9934E-02)( -0.7575E+00, -0.1788E-01)( -0.1009E+01, -0.1730E-01)( -0.1154E+01, -0.1430E-01)( 0.4721E-02, 0.7853E-03)( -0.3236E+01, -0.5862E-01)( ( 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-0.1539E+01, -0.1343E+00)( -0.3829E-01, 0.4208E-01)( -0.4732E+01, -0.1140E+01)( ( 0.7499E+00, 0.1035E+00)( -0.5664E+00, -0.3153E+00)( -0.1147E+01, -0.4119E+00)( -0.1462E+01, -0.2908E+00)( -0.1542E+01, -0.1278E+00)( -0.4034E-01, 0.4270E-01)( -0.4758E+01, -0.1103E+01)( ( 0.7499E+00, 0.8470E-01)( -0.5800E+00, -0.3034E+00)( -0.1155E+01, -0.3962E+00)( -0.1468E+01, -0.2806E+00)( -0.1546E+01, -0.1201E+00)( -0.4271E-01, 0.4237E-01)( -0.4791E+01, -0.1058E+01)( ( 0.7499E+00, 0.6588E-01)( -0.5986E+00, -0.2895E+00)( -0.1167E+01, -0.3738E+00)( -0.1475E+01, -0.2660E+00)( -0.1551E+01, -0.1104E+00)( -0.4554E-01, 0.4041E-01)( -0.4838E+01, -0.9993E+00)( ( 0.7499E+00, 0.4706E-01)( -0.6279E+00, -0.2731E+00)( -0.1191E+01, -0.3394E+00)( -0.1487E+01, -0.2429E+00)( -0.1557E+01, -0.9713E-01)( -0.4920E-01, 0.3553E-01)( -0.4911E+01, -0.9170E+00)( ( 0.7499E+00, 0.2823E-01)( -0.6828E+00, -0.2525E+00)( -0.1236E+01, -0.2814E+00)( -0.1507E+01, -0.2033E+00)( -0.1564E+01, -0.7629E-01)( -0.5459E-01, 0.2553E-01)( -0.5044E+01, -0.7880E+00)( ( 0.7499E+00, 0.9412E-02)( -0.8150E+00, -0.2160E+00)( -0.1329E+01, -0.1685E+00)( -0.1555E+01, -0.1293E+00)( -0.1572E+01, -0.3804E-01)( -0.6467E-01, 0.6839E-02)( -0.5336E+01, -0.5450E+00)( #Vac0 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kk # I1 : 20 # ISPIN : 2 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( 0.3208E+00, 0.2917E-03)( 0.7582E+00, 0.5247E-03)( 0.1009E+01, 0.5073E-03)( 0.1154E+01, 0.4191E-03)( -0.4783E-02, -0.2295E-04)( 0.3238E+01, 0.1720E-02)( ( -0.1200E+01, 0.1703E-01)( 0.3208E+00, 0.1481E-02)( 0.7582E+00, 0.2665E-02)( 0.1009E+01, 0.2576E-02)( 0.1154E+01, 0.2128E-02)( -0.4781E-02, -0.1166E-03)( 0.3238E+01, 0.8734E-02)( ( -0.1200E+01, 0.3914E-01)( 0.3207E+00, 0.3404E-02)( 0.7581E+00, 0.6122E-02)( 0.1009E+01, 0.5919E-02)( 0.1154E+01, 0.4891E-02)( -0.4775E-02, -0.2681E-03)( 0.3238E+01, 0.2007E-01)( ( -0.1200E+01, 0.6588E-01)( 0.3206E+00, 0.5722E-02)( 0.7580E+00, 0.1029E-01)( 0.1009E+01, 0.9954E-02)( 0.1154E+01, 0.8226E-02)( -0.4761E-02, -0.4514E-03)( 0.3237E+01, 0.3374E-01)( ( -0.1200E+01, 0.9262E-01)( 0.3204E+00, 0.8032E-02)( 0.7578E+00, 0.1445E-01)( 0.1009E+01, 0.1398E-01)( 0.1154E+01, 0.1155E-01)( -0.4741E-02, -0.6345E-03)( 0.3237E+01, 0.4738E-01)( ( -0.1200E+01, 0.1147E+00)( 0.3203E+00, 0.9934E-02)( 0.7575E+00, 0.1788E-01)( 0.1009E+01, 0.1730E-01)( 0.1154E+01, 0.1430E-01)( -0.4721E-02, -0.7853E-03)( 0.3236E+01, 0.5862E-01)( ( -0.1200E+01, 0.1284E+00)( 0.3201E+00, 0.1111E-01)( 0.7573E+00, 0.1999E-01)( 0.1009E+01, 0.1934E-01)( 0.1154E+01, 0.1600E-01)( -0.4707E-02, -0.8780E-03)( 0.3236E+01, 0.6556E-01)( ( -0.1198E+01, 0.1318E+00)( 0.3203E+00, 0.1141E-01)( 0.7575E+00, 0.2053E-01)( 0.1009E+01, 0.1986E-01)( 0.1154E+01, 0.1642E-01)( -0.4714E-02, -0.9025E-03)( 0.3236E+01, 0.6732E-01)( ( -0.1191E+01, 0.1318E+00)( 0.3209E+00, 0.1148E-01)( 0.7586E+00, 0.2063E-01)( 0.1010E+01, 0.1994E-01)( 0.1155E+01, 0.1647E-01)( -0.4761E-02, -0.9105E-03)( 0.3240E+01, 0.6760E-01)( ( -0.1179E+01, 0.1318E+00)( 0.3219E+00, 0.1161E-01)( 0.7606E+00, 0.2082E-01)( 0.1012E+01, 0.2007E-01)( 0.1157E+01, 0.1655E-01)( -0.4847E-02, -0.9251E-03)( 0.3246E+01, 0.6812E-01)( ( -0.1161E+01, 0.1318E+00)( 0.3235E+00, 0.1180E-01)( 0.7634E+00, 0.2110E-01)( 0.1015E+01, 0.2027E-01)( 0.1159E+01, 0.1667E-01)( -0.4973E-02, -0.9471E-03)( 0.3256E+01, 0.6889E-01)( ( -0.1138E+01, 0.1318E+00)( 0.3256E+00, 0.1205E-01)( 0.7671E+00, 0.2147E-01)( 0.1018E+01, 0.2054E-01)( 0.1162E+01, 0.1683E-01)( -0.5140E-02, -0.9774E-03)( 0.3268E+01, 0.6991E-01)( ( -0.1109E+01, 0.1318E+00)( 0.3282E+00, 0.1238E-01)( 0.7718E+00, 0.2195E-01)( 0.1023E+01, 0.2089E-01)( 0.1166E+01, 0.1703E-01)( -0.5350E-02, -0.1017E-02)( 0.3283E+01, 0.7123E-01)( ( -0.1075E+01, 0.1318E+00)( 0.3314E+00, 0.1279E-01)( 0.7774E+00, 0.2255E-01)( 0.1028E+01, 0.2131E-01)( 0.1170E+01, 0.1728E-01)( -0.5609E-02, -0.1069E-02)( 0.3301E+01, 0.7287E-01)( ( -0.1037E+01, 0.1318E+00)( 0.3352E+00, 0.1330E-01)( 0.7841E+00, 0.2329E-01)( 0.1034E+01, 0.2183E-01)( 0.1175E+01, 0.1759E-01)( -0.5922E-02, -0.1136E-02)( 0.3323E+01, 0.7487E-01)( ( -0.9938E+00, 0.1318E+00)( 0.3395E+00, 0.1392E-01)( 0.7917E+00, 0.2417E-01)( 0.1041E+01, 0.2245E-01)( 0.1181E+01, 0.1795E-01)( -0.6294E-02, -0.1221E-02)( 0.3347E+01, 0.7727E-01)( ( -0.9464E+00, 0.1318E+00)( 0.3446E+00, 0.1467E-01)( 0.8005E+00, 0.2525E-01)( 0.1050E+01, 0.2319E-01)( 0.1187E+01, 0.1837E-01)( -0.6736E-02, -0.1331E-02)( 0.3375E+01, 0.8014E-01)( ( -0.8949E+00, 0.1318E+00)( 0.3504E+00, 0.1558E-01)( 0.8105E+00, 0.2653E-01)( 0.1059E+01, 0.2406E-01)( 0.1195E+01, 0.1885E-01)( -0.7260E-02, -0.1471E-02)( 0.3407E+01, 0.8356E-01)( ( -0.8397E+00, 0.1318E+00)( 0.3571E+00, 0.1670E-01)( 0.8218E+00, 0.2809E-01)( 0.1069E+01, 0.2508E-01)( 0.1203E+01, 0.1942E-01)( -0.7884E-02, -0.1654E-02)( 0.3442E+01, 0.8764E-01)( ( -0.7810E+00, 0.1318E+00)( 0.3646E+00, 0.1809E-01)( 0.8345E+00, 0.2999E-01)( 0.1080E+01, 0.2630E-01)( 0.1211E+01, 0.2008E-01)( -0.8628E-02, -0.1895E-02)( 0.3482E+01, 0.9256E-01)( ( -0.7193E+00, 0.1318E+00)( 0.3732E+00, 0.1984E-01)( 0.8488E+00, 0.3233E-01)( 0.1093E+01, 0.2776E-01)( 0.1221E+01, 0.2084E-01)( -0.9525E-02, -0.2219E-02)( 0.3526E+01, 0.9855E-01)( ( -0.6548E+00, 0.1318E+00)( 0.3831E+00, 0.2210E-01)( 0.8649E+00, 0.3528E-01)( 0.1107E+01, 0.2952E-01)( 0.1231E+01, 0.2174E-01)( -0.1062E-01, -0.2667E-02)( 0.3575E+01, 0.1060E+00)( ( -0.5880E+00, 0.1318E+00)( 0.3944E+00, 0.2512E-01)( 0.8830E+00, 0.3912E-01)( 0.1122E+01, 0.3172E-01)( 0.1242E+01, 0.2282E-01)( -0.1196E-01, -0.3307E-02)( 0.3629E+01, 0.1155E+00)( ( -0.5194E+00, 0.1318E+00)( 0.4074E+00, 0.2938E-01)( 0.9035E+00, 0.4433E-01)( 0.1139E+01, 0.3452E-01)( 0.1254E+01, 0.2415E-01)( -0.1363E-01, -0.4266E-02)( 0.3690E+01, 0.1281E+00)( ( -0.4492E+00, 0.1318E+00)( 0.4225E+00, 0.3578E-01)( 0.9269E+00, 0.5180E-01)( 0.1157E+01, 0.3829E-01)( 0.1267E+01, 0.2586E-01)( -0.1573E-01, -0.5787E-02)( 0.3758E+01, 0.1459E+00)( ( -0.3779E+00, 0.1318E+00)( 0.4393E+00, 0.4619E-01)( 0.9532E+00, 0.6339E-01)( 0.1177E+01, 0.4369E-01)( 0.1281E+01, 0.2821E-01)( -0.1827E-01, -0.8371E-02)( 0.3833E+01, 0.1731E+00)( ( -0.3060E+00, 0.1318E+00)( 0.4550E+00, 0.6354E-01)( 0.9810E+00, 0.8257E-01)( 0.1200E+01, 0.5207E-01)( 0.1296E+01, 0.3172E-01)( -0.2087E-01, -0.1300E-01)( 0.3911E+01, 0.2169E+00)( ( -0.2339E+00, 0.1318E+00)( 0.4609E+00, 0.8636E-01)( 0.1003E+01, 0.1127E+00)( 0.1222E+01, 0.6549E-01)( 0.1310E+01, 0.3692E-01)( -0.2141E-01, -0.2077E-01)( 0.3974E+01, 0.2807E+00)( ( -0.1620E+00, 0.1318E+00)( 0.4552E+00, 0.9986E-01)( 0.1006E+01, 0.1441E+00)( 0.1237E+01, 0.8321E-01)( 0.1323E+01, 0.4278E-01)( -0.1573E-01, -0.2939E-01)( 0.4005E+01, 0.3406E+00)( ( -0.9077E-01, 0.1318E+00)( 0.4548E+00, 0.9774E-01)( 0.9992E+00, 0.1534E+00)( 0.1244E+01, 0.9443E-01)( 0.1333E+01, 0.4583E-01)( -0.5069E-02, -0.3089E-01)( 0.4027E+01, 0.3605E+00)( ( -0.2059E-01, 0.1318E+00)( 0.4703E+00, 0.9400E-01)( 0.1011E+01, 0.1477E+00)( 0.1257E+01, 0.9646E-01)( 0.1347E+01, 0.4682E-01)( 0.3757E-03, -0.2555E-01)( 0.4087E+01, 0.3594E+00)( ( 0.4808E-01, 0.1318E+00)( 0.4931E+00, 0.9923E-01)( 0.1036E+01, 0.1493E+00)( 0.1276E+01, 0.1009E+00)( 0.1363E+01, 0.4933E-01)( 0.7360E-03, -0.2193E-01)( 0.4169E+01, 0.3768E+00)( ( 0.1148E+00, 0.1318E+00)( 0.5187E+00, 0.1101E+00)( 0.1066E+01, 0.1529E+00)( 0.1296E+01, 0.1041E+00)( 0.1378E+01, 0.5190E-01)( 0.4445E-03, -0.1980E-01)( 0.4259E+01, 0.3993E+00)( ( 0.1793E+00, 0.1318E+00)( 0.5495E+00, 0.1297E+00)( 0.1108E+01, 0.1630E+00)( 0.1322E+01, 0.1066E+00)( 0.1395E+01, 0.5404E-01)( -0.1167E-02, -0.1802E-01)( 0.4373E+01, 0.4353E+00)( ( 0.2410E+00, 0.1318E+00)( 0.5804E+00, 0.1657E+00)( 0.1157E+01, 0.1904E+00)( 0.1355E+01, 0.1156E+00)( 0.1414E+01, 0.5757E-01)( -0.4339E-02, -0.1773E-01)( 0.4502E+01, 0.5115E+00)( ( 0.2997E+00, 0.1318E+00)( 0.5963E+00, 0.2198E+00)( 0.1201E+01, 0.2405E+00)( 0.1389E+01, 0.1349E+00)( 0.1434E+01, 0.6421E-01)( -0.8157E-02, -0.1986E-01)( 0.4612E+01, 0.6395E+00)( ( 0.3550E+00, 0.1318E+00)( 0.5828E+00, 0.2752E+00)( 0.1224E+01, 0.3086E+00)( 0.1417E+01, 0.1634E+00)( 0.1452E+01, 0.7412E-01)( -0.1127E-01, -0.2459E-01)( 0.4664E+01, 0.7967E+00)( ( 0.4064E+00, 0.1318E+00)( 0.5495E+00, 0.3079E+00)( 0.1214E+01, 0.3746E+00)( 0.1436E+01, 0.1968E+00)( 0.1467E+01, 0.8584E-01)( -0.1246E-01, -0.3134E-01)( 0.4653E+01, 0.9337E+00)( ( 0.4539E+00, 0.1318E+00)( 0.5198E+00, 0.3158E+00)( 0.1184E+01, 0.4179E+00)( 0.1443E+01, 0.2288E+00)( 0.1477E+01, 0.9733E-01)( -0.1094E-01, -0.3903E-01)( 0.4613E+01, 0.1021E+01)( ( 0.4969E+00, 0.1318E+00)( 0.5037E+00, 0.3131E+00)( 0.1154E+01, 0.4374E+00)( 0.1441E+01, 0.2542E+00)( 0.1485E+01, 0.1071E+00)( -0.6523E-02, -0.4617E-01)( 0.4578E+01, 0.1066E+01)( ( 0.5354E+00, 0.1318E+00)( 0.4976E+00, 0.3098E+00)( 0.1133E+01, 0.4436E+00)( 0.1436E+01, 0.2713E+00)( 0.1491E+01, 0.1146E+00)( -0.8365E-04, -0.5136E-01)( 0.4558E+01, 0.1088E+01)( ( 0.5690E+00, 0.1318E+00)( 0.4962E+00, 0.3079E+00)( 0.1120E+01, 0.4444E+00)( 0.1432E+01, 0.2810E+00)( 0.1496E+01, 0.1200E+00)( 0.6930E-02, -0.5418E-01)( 0.4551E+01, 0.1099E+01)( ( 0.5976E+00, 0.1318E+00)( 0.4972E+00, 0.3066E+00)( 0.1112E+01, 0.4431E+00)( 0.1429E+01, 0.2861E+00)( 0.1500E+01, 0.1235E+00)( 0.1337E-01, -0.5505E-01)( 0.4552E+01, 0.1104E+01)( ( 0.6209E+00, 0.1318E+00)( 0.4998E+00, 0.3056E+00)( 0.1108E+01, 0.4405E+00)( 0.1428E+01, 0.2887E+00)( 0.1504E+01, 0.1257E+00)( 0.1863E-01, -0.5467E-01)( 0.4559E+01, 0.1106E+01)( ( 0.6389E+00, 0.1318E+00)( 0.5033E+00, 0.3050E+00)( 0.1107E+01, 0.4376E+00)( 0.1429E+01, 0.2901E+00)( 0.1507E+01, 0.1270E+00)( 0.2251E-01, -0.5374E-01)( 0.4569E+01, 0.1106E+01)( ( 0.6514E+00, 0.1318E+00)( 0.5067E+00, 0.3048E+00)( 0.1107E+01, 0.4352E+00)( 0.1430E+01, 0.2909E+00)( 0.1510E+01, 0.1279E+00)( 0.2505E-01, -0.5279E-01)( 0.4578E+01, 0.1106E+01)( ( 0.6584E+00, 0.1318E+00)( 0.5089E+00, 0.3050E+00)( 0.1107E+01, 0.4337E+00)( 0.1431E+01, 0.2913E+00)( 0.1511E+01, 0.1283E+00)( 0.2640E-01, -0.5216E-01)( 0.4585E+01, 0.1106E+01)( ( 0.6635E+00, 0.1318E+00)( 0.5106E+00, 0.3051E+00)( 0.1108E+01, 0.4326E+00)( 0.1432E+01, 0.2915E+00)( 0.1513E+01, 0.1286E+00)( 0.2733E-01, -0.5166E-01)( 0.4590E+01, 0.1106E+01)( ( 0.6771E+00, 0.1318E+00)( 0.5159E+00, 0.3062E+00)( 0.1110E+01, 0.4298E+00)( 0.1434E+01, 0.2923E+00)( 0.1516E+01, 0.1295E+00)( 0.2968E-01, -0.5018E-01)( 0.4605E+01, 0.1108E+01)( ( 0.6984E+00, 0.1318E+00)( 0.5254E+00, 0.3097E+00)( 0.1116E+01, 0.4264E+00)( 0.1439E+01, 0.2937E+00)( 0.1522E+01, 0.1311E+00)( 0.3275E-01, -0.4759E-01)( 0.4635E+01, 0.1113E+01)( ( 0.7223E+00, 0.1318E+00)( 0.5370E+00, 0.3170E+00)( 0.1127E+01, 0.4252E+00)( 0.1446E+01, 0.2964E+00)( 0.1529E+01, 0.1335E+00)( 0.3532E-01, -0.4460E-01)( 0.4674E+01, 0.1127E+01)( ( 0.7425E+00, 0.1318E+00)( 0.5467E+00, 0.3260E+00)( 0.1137E+01, 0.4272E+00)( 0.1452E+01, 0.3000E+00)( 0.1535E+01, 0.1362E+00)( 0.3688E-01, -0.4230E-01)( 0.4708E+01, 0.1147E+01)( ( 0.7574E+00, 0.1318E+00)( 0.5534E+00, 0.3339E+00)( 0.1144E+01, 0.4302E+00)( 0.1457E+01, 0.3036E+00)( 0.1540E+01, 0.1386E+00)( 0.3780E-01, -0.4085E-01)( 0.4732E+01, 0.1165E+01)( ( 0.7499E+00, 0.1224E+00)( 0.5552E+00, 0.3254E+00)( 0.1142E+01, 0.4236E+00)( 0.1457E+01, 0.2985E+00)( 0.1539E+01, 0.1343E+00)( 0.3829E-01, -0.4208E-01)( 0.4732E+01, 0.1140E+01)( ( 0.7499E+00, 0.1035E+00)( 0.5664E+00, 0.3153E+00)( 0.1147E+01, 0.4119E+00)( 0.1462E+01, 0.2908E+00)( 0.1542E+01, 0.1278E+00)( 0.4034E-01, -0.4270E-01)( 0.4758E+01, 0.1103E+01)( ( 0.7499E+00, 0.8470E-01)( 0.5800E+00, 0.3034E+00)( 0.1155E+01, 0.3962E+00)( 0.1468E+01, 0.2806E+00)( 0.1546E+01, 0.1201E+00)( 0.4271E-01, -0.4237E-01)( 0.4791E+01, 0.1058E+01)( ( 0.7499E+00, 0.6588E-01)( 0.5986E+00, 0.2895E+00)( 0.1167E+01, 0.3738E+00)( 0.1475E+01, 0.2660E+00)( 0.1551E+01, 0.1104E+00)( 0.4554E-01, -0.4041E-01)( 0.4838E+01, 0.9993E+00)( ( 0.7499E+00, 0.4706E-01)( 0.6279E+00, 0.2731E+00)( 0.1191E+01, 0.3394E+00)( 0.1487E+01, 0.2429E+00)( 0.1557E+01, 0.9713E-01)( 0.4920E-01, -0.3553E-01)( 0.4911E+01, 0.9170E+00)( ( 0.7499E+00, 0.2823E-01)( 0.6828E+00, 0.2525E+00)( 0.1236E+01, 0.2814E+00)( 0.1507E+01, 0.2033E+00)( 0.1564E+01, 0.7629E-01)( 0.5459E-01, -0.2553E-01)( 0.5044E+01, 0.7880E+00)( ( 0.7499E+00, 0.9412E-02)( 0.8150E+00, 0.2160E+00)( 0.1329E+01, 0.1685E+00)( 0.1555E+01, 0.1293E+00)( 0.1572E+01, 0.3804E-01)( 0.6467E-01, -0.6839E-02)( 0.5336E+01, 0.5450E+00)( #Te52 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kk # I1 : 21 # ISPIN : 1 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( -0.3569E+00, -0.8317E-03)( -0.6425E+00, -0.9904E-03)( 0.1136E+01, -0.9735E-02)( -0.1606E+01, -0.8397E-03)( -0.1056E-01, 0.1724E-04)( -0.1480E+01, -0.1238E-01)( ( -0.1200E+01, 0.1703E-01)( -0.3569E+00, -0.4223E-02)( -0.6425E+00, -0.5029E-02)( 0.1135E+01, -0.4942E-01)( -0.1606E+01, -0.4264E-02)( -0.1055E-01, 0.8718E-04)( -0.1481E+01, -0.6285E-01)( ( -0.1200E+01, 0.3914E-01)( -0.3566E+00, -0.9693E-02)( -0.6424E+00, -0.1155E-01)( 0.1131E+01, -0.1134E+00)( -0.1606E+01, -0.9795E-02)( -0.1054E-01, 0.1968E-03)( -0.1485E+01, -0.1442E+00)( ( -0.1200E+01, 0.6588E-01)( -0.3561E+00, -0.1626E-01)( -0.6421E+00, -0.1939E-01)( 0.1121E+01, -0.1899E+00)( -0.1606E+01, -0.1646E-01)( -0.1051E-01, 0.3192E-03)( -0.1494E+01, -0.2417E+00)( ( -0.1200E+01, 0.9262E-01)( -0.3553E+00, -0.2276E-01)( -0.6416E+00, -0.2718E-01)( 0.1106E+01, -0.2651E+00)( -0.1606E+01, -0.2310E-01)( -0.1046E-01, 0.4280E-03)( -0.1507E+01, -0.3377E+00)( ( -0.1200E+01, 0.1147E+00)( -0.3544E+00, -0.2807E-01)( -0.6412E+00, -0.3358E-01)( 0.1090E+01, -0.3259E+00)( -0.1606E+01, -0.2857E-01)( -0.1043E-01, 0.5081E-03)( -0.1521E+01, -0.4156E+00)( ( -0.1200E+01, 0.1284E+00)( -0.3538E+00, -0.3131E-01)( -0.6408E+00, -0.3752E-01)( 0.1079E+01, -0.3627E+00)( -0.1605E+01, -0.3194E-01)( -0.1041E-01, 0.5537E-03)( -0.1531E+01, -0.4629E+00)( ( -0.1198E+01, 0.1318E+00)( -0.3540E+00, -0.3219E-01)( -0.6412E+00, -0.3853E-01)( 0.1072E+01, -0.3702E+00)( 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-0.1827E+01, -0.4162E+00)( ( -0.1075E+01, 0.1318E+00)( -0.3863E+00, -0.3982E-01)( -0.6785E+00, -0.4282E-01)( 0.7842E+00, -0.2837E+00)( -0.1637E+01, -0.3451E-01)( -0.1000E-01, 0.4407E-03)( -0.1928E+01, -0.4004E+00)( ( -0.1037E+01, 0.1318E+00)( -0.3979E+00, -0.4287E-01)( -0.6911E+00, -0.4443E-01)( 0.7075E+00, -0.2636E+00)( -0.1647E+01, -0.3512E-01)( -0.9884E-02, 0.4210E-03)( -0.2038E+01, -0.3856E+00)( ( -0.9938E+00, 0.1318E+00)( -0.4120E+00, -0.4676E-01)( -0.7057E+00, -0.4639E-01)( 0.6275E+00, -0.2438E+00)( -0.1659E+01, -0.3585E-01)( -0.9756E-02, 0.4045E-03)( -0.2159E+01, -0.3724E+00)( ( -0.9464E+00, 0.1318E+00)( -0.4289E+00, -0.5175E-01)( -0.7226E+00, -0.4877E-01)( 0.5459E+00, -0.2250E+00)( -0.1672E+01, -0.3668E-01)( -0.9618E-02, 0.3917E-03)( -0.2287E+01, -0.3618E+00)( ( -0.8949E+00, 0.1318E+00)( -0.4493E+00, -0.5820E-01)( -0.7420E+00, -0.5164E-01)( 0.4639E+00, -0.2075E+00)( -0.1686E+01, -0.3764E-01)( -0.9471E-02, 0.3831E-03)( -0.2423E+01, -0.3546E+00)( ( -0.8397E+00, 0.1318E+00)( 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0.2023E-02, -0.1362E+00)( -0.1805E+01, -0.4656E-01)( -0.8367E-02, 0.5789E-03)( -0.3455E+01, -0.4675E+00)( ( -0.4492E+00, 0.1318E+00)( -0.8081E+00, -0.2782E+00)( -0.9762E+00, -0.1014E+00)( -0.6770E-01, -0.1300E+00)( -0.1830E+01, -0.4875E-01)( -0.8116E-02, 0.7723E-03)( -0.3690E+01, -0.5575E+00)( ( -0.3779E+00, 0.1318E+00)( -0.9187E+00, -0.4210E+00)( -0.1031E+01, -0.1189E+00)( -0.1355E+00, -0.1255E+00)( -0.1857E+01, -0.5127E-01)( -0.7866E-02, 0.1154E-02)( -0.3950E+01, -0.7155E+00)( ( -0.3060E+00, 0.1318E+00)( -0.1015E+01, -0.6812E+00)( -0.1094E+01, -0.1437E+00)( -0.2017E+00, -0.1228E+00)( -0.1885E+01, -0.5422E-01)( -0.7790E-02, 0.1890E-02)( -0.4204E+01, -0.1000E+01)( ( -0.2339E+00, 0.1318E+00)( -0.9631E+00, -0.1099E+01)( -0.1162E+01, -0.1785E+00)( -0.2660E+00, -0.1222E+00)( -0.1915E+01, -0.5771E-01)( -0.8460E-02, 0.2924E-02)( -0.4314E+01, -0.1454E+01)( ( -0.1620E+00, 0.1318E+00)( -0.5647E+00, -0.1502E+01)( -0.1233E+01, -0.2208E+00)( -0.3282E+00, -0.1239E+00)( -0.1945E+01, -0.6153E-01)( -0.1017E-01, 0.3207E-02)( -0.4081E+01, -0.1905E+01)( ( -0.9077E-01, 0.1318E+00)( 0.5525E-01, -0.1503E+01)( -0.1314E+01, -0.2686E+00)( -0.3883E+00, -0.1272E+00)( -0.1977E+01, -0.6546E-01)( -0.1169E-01, 0.2101E-02)( -0.3635E+01, -0.1962E+01)( ( -0.2059E-01, 0.1318E+00)( 0.3939E+00, -0.1155E+01)( -0.1408E+01, -0.3348E+00)( -0.4463E+00, -0.1330E+00)( -0.2010E+01, -0.6989E-01)( -0.1230E-01, 0.4614E-03)( -0.3482E+01, -0.1692E+01)( ( 0.4808E-01, 0.1318E+00)( 0.4708E+00, -0.8865E+00)( -0.1500E+01, -0.4215E+00)( -0.4992E+00, -0.1399E+00)( -0.2043E+01, -0.7474E-01)( -0.1212E-01, -0.1290E-02)( -0.3583E+01, -0.1524E+01)( ( 0.1148E+00, 0.1318E+00)( 0.5111E+00, -0.6901E+00)( -0.1603E+01, -0.5107E+00)( -0.5503E+00, -0.1425E+00)( -0.2077E+01, -0.7873E-01)( -0.1100E-01, -0.2599E-02)( -0.3730E+01, -0.1425E+01)( ( 0.1793E+00, 0.1318E+00)( 0.5009E+00, -0.5081E+00)( -0.1746E+01, -0.6317E+00)( -0.6057E+00, -0.1441E+00)( -0.2112E+01, -0.8237E-01)( -0.9796E-02, -0.2840E-02)( -0.3972E+01, -0.1369E+01)( ( 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-0.1269E+01, -0.2413E+01)( -0.8990E+00, -0.2371E+00)( -0.2320E+01, -0.1227E+00)( -0.1359E-02, -0.7326E-02)( -0.4282E+01, -0.2986E+01)( ( 0.5354E+00, 0.1318E+00)( 0.1924E+00, -0.1963E+00)( -0.9750E+00, -0.2485E+01)( -0.9329E+00, -0.2511E+00)( -0.2348E+01, -0.1289E+00)( 0.6364E-03, -0.4996E-02)( -0.4063E+01, -0.3066E+01)( ( 0.5690E+00, 0.1318E+00)( 0.1797E+00, -0.1875E+00)( -0.7230E+00, -0.2491E+01)( -0.9646E+00, -0.2633E+00)( -0.2374E+01, -0.1344E+00)( 0.1451E-02, -0.2874E-02)( -0.3881E+01, -0.3079E+01)( ( 0.5976E+00, 0.1318E+00)( 0.1686E+00, -0.1801E+00)( -0.5217E+00, -0.2460E+01)( -0.9938E+00, -0.2743E+00)( -0.2397E+01, -0.1392E+00)( 0.1705E-02, -0.1229E-02)( -0.3742E+01, -0.3055E+01)( ( 0.6209E+00, 0.1318E+00)( 0.1593E+00, -0.1743E+00)( -0.3704E+00, -0.2411E+01)( -0.1019E+01, -0.2844E+00)( -0.2417E+01, -0.1434E+00)( 0.1722E-02, -0.3161E-04)( -0.3645E+01, -0.3014E+01)( ( 0.6389E+00, 0.1318E+00)( 0.1518E+00, -0.1704E+00)( -0.2645E+00, -0.2362E+01)( -0.1040E+01, -0.2932E+00)( -0.2432E+01, -0.1469E+00)( 0.1669E-02, 0.7854E-03)( -0.3583E+01, -0.2972E+01)( ( 0.6514E+00, 0.1318E+00)( 0.1465E+00, -0.1679E+00)( -0.1974E+00, -0.2322E+01)( -0.1055E+01, -0.3002E+00)( -0.2443E+01, -0.1494E+00)( 0.1625E-02, 0.1299E-02)( -0.3548E+01, -0.2938E+01)( ( 0.6584E+00, 0.1318E+00)( 0.1436E+00, -0.1667E+00)( -0.1626E+00, -0.2298E+01)( -0.1064E+01, -0.3043E+00)( -0.2449E+01, -0.1509E+00)( 0.1605E-02, 0.1567E-02)( -0.3531E+01, -0.2918E+01)( ( 0.6635E+00, 0.1318E+00)( 0.1414E+00, -0.1659E+00)( -0.1387E+00, -0.2280E+01)( -0.1070E+01, -0.3075E+00)( -0.2454E+01, -0.1520E+00)( 0.1595E-02, 0.1754E-02)( -0.3520E+01, -0.2904E+01)( ( 0.6771E+00, 0.1318E+00)( 0.1356E+00, -0.1639E+00)( -0.7965E-01, -0.2230E+01)( -0.1087E+01, -0.3167E+00)( -0.2466E+01, -0.1552E+00)( 0.1597E-02, 0.2241E-02)( -0.3496E+01, -0.2863E+01)( ( 0.6984E+00, 0.1318E+00)( 0.1267E+00, -0.1618E+00)( -0.4857E-02, -0.2150E+01)( -0.1114E+01, -0.3333E+00)( -0.2486E+01, -0.1605E+00)( 0.1716E-02, 0.2991E-02)( -0.3477E+01, -0.2802E+01)( ( 0.7223E+00, 0.1318E+00)( 0.1175E+00, -0.1609E+00)( 0.5599E-01, -0.2065E+01)( -0.1144E+01, -0.3551E+00)( -0.2509E+01, -0.1673E+00)( 0.2033E-02, 0.3972E-02)( -0.3477E+01, -0.2744E+01)( ( 0.7425E+00, 0.1318E+00)( 0.1108E+00, -0.1611E+00)( 0.9388E-01, -0.2005E+01)( -0.1168E+01, -0.3763E+00)( -0.2528E+01, -0.1736E+00)( 0.2390E-02, 0.5067E-02)( -0.3489E+01, -0.2710E+01)( ( 0.7574E+00, 0.1318E+00)( 0.1066E+00, -0.1615E+00)( 0.1180E+00, -0.1968E+01)( -0.1185E+01, -0.3931E+00)( -0.2543E+01, -0.1787E+00)( 0.2626E-02, 0.6084E-02)( -0.3500E+01, -0.2695E+01)( ( 0.7499E+00, 0.1224E+00)( 0.1082E+00, -0.1586E+00)( 0.1292E+00, -0.1999E+01)( -0.1187E+01, -0.3738E+00)( -0.2539E+01, -0.1670E+00)( 0.3168E-02, 0.5354E-02)( -0.3485E+01, -0.2693E+01)( ( 0.7499E+00, 0.1035E+00)( 0.1062E+00, -0.1531E+00)( 0.1763E+00, -0.2014E+01)( -0.1210E+01, -0.3511E+00)( -0.2545E+01, -0.1483E+00)( 0.4538E-02, 0.4649E-02)( -0.3468E+01, -0.2662E+01)( ( 0.7499E+00, 0.8470E-01)( 0.1020E+00, -0.1471E+00)( 0.2230E+00, -0.2002E+01)( -0.1237E+01, -0.3265E+00)( -0.2552E+01, -0.1290E+00)( 0.5936E-02, 0.3292E-02)( -0.3457E+01, -0.2602E+01)( ( 0.7499E+00, 0.6588E-01)( 0.9416E-01, -0.1403E+00)( 0.2657E+00, -0.1944E+01)( -0.1268E+01, -0.2990E+00)( -0.2559E+01, -0.1086E+00)( 0.7199E-02, 0.8512E-03)( -0.3459E+01, -0.2492E+01)( ( 0.7499E+00, 0.4706E-01)( 0.7982E-01, -0.1313E+00)( 0.2975E+00, -0.1804E+01)( -0.1308E+01, -0.2669E+00)( -0.2567E+01, -0.8643E-01)( 0.7846E-02, -0.3435E-02)( -0.3489E+01, -0.2292E+01)( ( 0.7499E+00, 0.2823E-01)( 0.5284E-01, -0.1159E+00)( 0.2993E+00, -0.1511E+01)( -0.1365E+01, -0.2251E+00)( -0.2576E+01, -0.6088E-01)( 0.6235E-02, -0.1079E-01)( -0.3583E+01, -0.1923E+01)( ( 0.7499E+00, 0.9412E-02)( 0.3285E-03, -0.7524E-01)( 0.1794E+00, -0.9322E+00)( -0.1466E+01, -0.1573E+00)( -0.2588E+01, -0.2791E-01)( -0.5596E-02, -0.2159E-01)( -0.3880E+01, -0.1214E+01)( #Te52 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kk # I1 : 21 # ISPIN : 2 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( 0.3569E+00, 0.8317E-03)( 0.6425E+00, 0.9904E-03)( -0.1136E+01, 0.9735E-02)( 0.1606E+01, 0.8397E-03)( 0.1056E-01, -0.1724E-04)( 0.1480E+01, 0.1238E-01)( ( -0.1200E+01, 0.1703E-01)( 0.3569E+00, 0.4223E-02)( 0.6425E+00, 0.5029E-02)( -0.1135E+01, 0.4942E-01)( 0.1606E+01, 0.4264E-02)( 0.1055E-01, -0.8718E-04)( 0.1481E+01, 0.6285E-01)( ( -0.1200E+01, 0.3914E-01)( 0.3566E+00, 0.9693E-02)( 0.6424E+00, 0.1155E-01)( -0.1131E+01, 0.1134E+00)( 0.1606E+01, 0.9795E-02)( 0.1054E-01, -0.1968E-03)( 0.1485E+01, 0.1442E+00)( ( -0.1200E+01, 0.6588E-01)( 0.3561E+00, 0.1626E-01)( 0.6421E+00, 0.1939E-01)( -0.1121E+01, 0.1899E+00)( 0.1606E+01, 0.1646E-01)( 0.1051E-01, -0.3192E-03)( 0.1494E+01, 0.2417E+00)( ( -0.1200E+01, 0.9262E-01)( 0.3553E+00, 0.2276E-01)( 0.6416E+00, 0.2718E-01)( -0.1106E+01, 0.2651E+00)( 0.1606E+01, 0.2310E-01)( 0.1046E-01, -0.4280E-03)( 0.1507E+01, 0.3377E+00)( ( -0.1200E+01, 0.1147E+00)( 0.3544E+00, 0.2807E-01)( 0.6412E+00, 0.3358E-01)( -0.1090E+01, 0.3259E+00)( 0.1606E+01, 0.2857E-01)( 0.1043E-01, -0.5081E-03)( 0.1521E+01, 0.4156E+00)( ( -0.1200E+01, 0.1284E+00)( 0.3538E+00, 0.3131E-01)( 0.6408E+00, 0.3752E-01)( -0.1079E+01, 0.3627E+00)( 0.1605E+01, 0.3194E-01)( 0.1041E-01, -0.5537E-03)( 0.1531E+01, 0.4629E+00)( ( -0.1198E+01, 0.1318E+00)( 0.3540E+00, 0.3219E-01)( 0.6412E+00, 0.3853E-01)( -0.1072E+01, 0.3702E+00)( 0.1606E+01, 0.3278E-01)( 0.1040E-01, -0.5619E-03)( 0.1539E+01, 0.4732E+00)( ( -0.1191E+01, 0.1318E+00)( 0.3556E+00, 0.3255E-01)( 0.6432E+00, 0.3874E-01)( -0.1054E+01, 0.3642E+00)( 0.1607E+01, 0.3287E-01)( 0.1037E-01, -0.5513E-03)( 0.1563E+01, 0.4678E+00)( ( -0.1179E+01, 0.1318E+00)( 0.3587E+00, 0.3321E-01)( 0.6468E+00, 0.3912E-01)( -0.1021E+01, 0.3537E+00)( 0.1611E+01, 0.3303E-01)( 0.1033E-01, -0.5339E-03)( 0.1605E+01, 0.4586E+00)( ( -0.1161E+01, 0.1318E+00)( 0.3631E+00, 0.3422E-01)( 0.6521E+00, 0.3970E-01)( -0.9764E+00, 0.3396E+00)( 0.1615E+01, 0.3326E-01)( 0.1027E-01, -0.5117E-03)( 0.1664E+01, 0.4463E+00)( ( -0.1138E+01, 0.1318E+00)( 0.3691E+00, 0.3560E-01)( 0.6591E+00, 0.4049E-01)( -0.9206E+00, 0.3226E+00)( 0.1621E+01, 0.3359E-01)( 0.1020E-01, -0.4874E-03)( 0.1739E+01, 0.4318E+00)( ( -0.1109E+01, 0.1318E+00)( 0.3768E+00, 0.3744E-01)( 0.6679E+00, 0.4152E-01)( -0.8559E+00, 0.3037E+00)( 0.1628E+01, 0.3400E-01)( 0.1011E-01, -0.4632E-03)( 0.1827E+01, 0.4162E+00)( ( -0.1075E+01, 0.1318E+00)( 0.3863E+00, 0.3982E-01)( 0.6785E+00, 0.4282E-01)( -0.7842E+00, 0.2837E+00)( 0.1637E+01, 0.3451E-01)( 0.1000E-01, -0.4407E-03)( 0.1928E+01, 0.4004E+00)( ( -0.1037E+01, 0.1318E+00)( 0.3979E+00, 0.4287E-01)( 0.6911E+00, 0.4443E-01)( -0.7075E+00, 0.2636E+00)( 0.1647E+01, 0.3512E-01)( 0.9884E-02, -0.4210E-03)( 0.2038E+01, 0.3856E+00)( ( -0.9938E+00, 0.1318E+00)( 0.4120E+00, 0.4676E-01)( 0.7057E+00, 0.4639E-01)( -0.6275E+00, 0.2438E+00)( 0.1659E+01, 0.3585E-01)( 0.9756E-02, -0.4045E-03)( 0.2159E+01, 0.3724E+00)( ( -0.9464E+00, 0.1318E+00)( 0.4289E+00, 0.5175E-01)( 0.7226E+00, 0.4877E-01)( -0.5459E+00, 0.2250E+00)( 0.1672E+01, 0.3668E-01)( 0.9618E-02, -0.3917E-03)( 0.2287E+01, 0.3618E+00)( ( -0.8949E+00, 0.1318E+00)( 0.4493E+00, 0.5820E-01)( 0.7420E+00, 0.5164E-01)( -0.4639E+00, 0.2075E+00)( 0.1686E+01, 0.3764E-01)( 0.9471E-02, -0.3831E-03)( 0.2423E+01, 0.3546E+00)( ( -0.8397E+00, 0.1318E+00)( 0.4739E+00, 0.6666E-01)( 0.7640E+00, 0.5511E-01)( -0.3825E+00, 0.1915E+00)( 0.1702E+01, 0.3873E-01)( 0.9317E-02, -0.3795E-03)( 0.2567E+01, 0.3516E+00)( ( -0.7810E+00, 0.1318E+00)( 0.5038E+00, 0.7795E-01)( 0.7890E+00, 0.5930E-01)( -0.3024E+00, 0.1772E+00)( 0.1719E+01, 0.3996E-01)( 0.9153E-02, -0.3826E-03)( 0.2719E+01, 0.3540E+00)( ( -0.7193E+00, 0.1318E+00)( 0.5405E+00, 0.9341E-01)( 0.8174E+00, 0.6441E-01)( -0.2240E+00, 0.1645E+00)( 0.1738E+01, 0.4134E-01)( 0.8980E-02, -0.3954E-03)( 0.2881E+01, 0.3632E+00)( ( -0.6548E+00, 0.1318E+00)( 0.5860E+00, 0.1152E+00)( 0.8496E+00, 0.7069E-01)( -0.1478E+00, 0.1534E+00)( 0.1759E+01, 0.4289E-01)( 0.8794E-02, -0.4235E-03)( 0.3056E+01, 0.3818E+00)( ( -0.5880E+00, 0.1318E+00)( 0.6432E+00, 0.1473E+00)( 0.8863E+00, 0.7852E-01)( -0.7382E-01, 0.1440E+00)( 0.1781E+01, 0.4461E-01)( 0.8592E-02, -0.4776E-03)( 0.3245E+01, 0.4140E+00)( ( -0.5194E+00, 0.1318E+00)( 0.7159E+00, 0.1968E+00)( 0.9282E+00, 0.8844E-01)( -0.2023E-02, 0.1362E+00)( 0.1805E+01, 0.4656E-01)( 0.8367E-02, -0.5789E-03)( 0.3455E+01, 0.4675E+00)( ( -0.4492E+00, 0.1318E+00)( 0.8081E+00, 0.2782E+00)( 0.9762E+00, 0.1014E+00)( 0.6770E-01, 0.1300E+00)( 0.1830E+01, 0.4875E-01)( 0.8116E-02, -0.7723E-03)( 0.3690E+01, 0.5575E+00)( ( -0.3779E+00, 0.1318E+00)( 0.9187E+00, 0.4210E+00)( 0.1031E+01, 0.1189E+00)( 0.1355E+00, 0.1255E+00)( 0.1857E+01, 0.5127E-01)( 0.7866E-02, -0.1154E-02)( 0.3950E+01, 0.7155E+00)( ( -0.3060E+00, 0.1318E+00)( 0.1015E+01, 0.6812E+00)( 0.1094E+01, 0.1437E+00)( 0.2017E+00, 0.1228E+00)( 0.1885E+01, 0.5422E-01)( 0.7790E-02, -0.1890E-02)( 0.4204E+01, 0.1000E+01)( ( -0.2339E+00, 0.1318E+00)( 0.9631E+00, 0.1099E+01)( 0.1162E+01, 0.1785E+00)( 0.2660E+00, 0.1222E+00)( 0.1915E+01, 0.5771E-01)( 0.8460E-02, -0.2924E-02)( 0.4314E+01, 0.1454E+01)( ( -0.1620E+00, 0.1318E+00)( 0.5647E+00, 0.1502E+01)( 0.1233E+01, 0.2208E+00)( 0.3282E+00, 0.1239E+00)( 0.1945E+01, 0.6153E-01)( 0.1017E-01, -0.3207E-02)( 0.4081E+01, 0.1905E+01)( ( -0.9077E-01, 0.1318E+00)( -0.5525E-01, 0.1503E+01)( 0.1314E+01, 0.2686E+00)( 0.3883E+00, 0.1272E+00)( 0.1977E+01, 0.6546E-01)( 0.1169E-01, -0.2101E-02)( 0.3635E+01, 0.1962E+01)( ( -0.2059E-01, 0.1318E+00)( -0.3939E+00, 0.1155E+01)( 0.1408E+01, 0.3348E+00)( 0.4463E+00, 0.1330E+00)( 0.2010E+01, 0.6989E-01)( 0.1230E-01, -0.4614E-03)( 0.3482E+01, 0.1692E+01)( ( 0.4808E-01, 0.1318E+00)( -0.4708E+00, 0.8865E+00)( 0.1500E+01, 0.4215E+00)( 0.4992E+00, 0.1399E+00)( 0.2043E+01, 0.7474E-01)( 0.1212E-01, 0.1290E-02)( 0.3583E+01, 0.1524E+01)( ( 0.1148E+00, 0.1318E+00)( -0.5111E+00, 0.6901E+00)( 0.1603E+01, 0.5107E+00)( 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0.4539E+00, 0.1318E+00)( -0.2286E+00, 0.2150E+00)( 0.1582E+01, 0.2245E+01)( 0.8625E+00, 0.2206E+00)( 0.2290E+01, 0.1157E+00)( 0.4953E-02, 0.8610E-02)( 0.4511E+01, 0.2805E+01)( ( 0.4969E+00, 0.1318E+00)( -0.2078E+00, 0.2056E+00)( 0.1269E+01, 0.2413E+01)( 0.8990E+00, 0.2371E+00)( 0.2320E+01, 0.1227E+00)( 0.1359E-02, 0.7326E-02)( 0.4282E+01, 0.2986E+01)( ( 0.5354E+00, 0.1318E+00)( -0.1924E+00, 0.1963E+00)( 0.9750E+00, 0.2485E+01)( 0.9329E+00, 0.2511E+00)( 0.2348E+01, 0.1289E+00)( -0.6364E-03, 0.4996E-02)( 0.4063E+01, 0.3066E+01)( ( 0.5690E+00, 0.1318E+00)( -0.1797E+00, 0.1875E+00)( 0.7230E+00, 0.2491E+01)( 0.9646E+00, 0.2633E+00)( 0.2374E+01, 0.1344E+00)( -0.1451E-02, 0.2874E-02)( 0.3881E+01, 0.3079E+01)( ( 0.5976E+00, 0.1318E+00)( -0.1686E+00, 0.1801E+00)( 0.5217E+00, 0.2460E+01)( 0.9938E+00, 0.2743E+00)( 0.2397E+01, 0.1392E+00)( -0.1705E-02, 0.1229E-02)( 0.3742E+01, 0.3055E+01)( ( 0.6209E+00, 0.1318E+00)( -0.1593E+00, 0.1743E+00)( 0.3704E+00, 0.2411E+01)( 0.1019E+01, 0.2844E+00)( 0.2417E+01, 0.1434E+00)( -0.1722E-02, 0.3161E-04)( 0.3645E+01, 0.3014E+01)( ( 0.6389E+00, 0.1318E+00)( -0.1518E+00, 0.1704E+00)( 0.2645E+00, 0.2362E+01)( 0.1040E+01, 0.2932E+00)( 0.2432E+01, 0.1469E+00)( -0.1669E-02, -0.7854E-03)( 0.3583E+01, 0.2972E+01)( ( 0.6514E+00, 0.1318E+00)( -0.1465E+00, 0.1679E+00)( 0.1974E+00, 0.2322E+01)( 0.1055E+01, 0.3002E+00)( 0.2443E+01, 0.1494E+00)( -0.1625E-02, -0.1299E-02)( 0.3548E+01, 0.2938E+01)( ( 0.6584E+00, 0.1318E+00)( -0.1436E+00, 0.1667E+00)( 0.1626E+00, 0.2298E+01)( 0.1064E+01, 0.3043E+00)( 0.2449E+01, 0.1509E+00)( -0.1605E-02, -0.1567E-02)( 0.3531E+01, 0.2918E+01)( ( 0.6635E+00, 0.1318E+00)( -0.1414E+00, 0.1659E+00)( 0.1387E+00, 0.2280E+01)( 0.1070E+01, 0.3075E+00)( 0.2454E+01, 0.1520E+00)( -0.1595E-02, -0.1754E-02)( 0.3520E+01, 0.2904E+01)( ( 0.6771E+00, 0.1318E+00)( -0.1356E+00, 0.1639E+00)( 0.7965E-01, 0.2230E+01)( 0.1087E+01, 0.3167E+00)( 0.2466E+01, 0.1552E+00)( -0.1597E-02, -0.2241E-02)( 0.3496E+01, 0.2863E+01)( ( 0.6984E+00, 0.1318E+00)( -0.1267E+00, 0.1618E+00)( 0.4857E-02, 0.2150E+01)( 0.1114E+01, 0.3333E+00)( 0.2486E+01, 0.1605E+00)( -0.1716E-02, -0.2991E-02)( 0.3477E+01, 0.2802E+01)( ( 0.7223E+00, 0.1318E+00)( -0.1175E+00, 0.1609E+00)( -0.5599E-01, 0.2065E+01)( 0.1144E+01, 0.3551E+00)( 0.2509E+01, 0.1673E+00)( -0.2033E-02, -0.3972E-02)( 0.3477E+01, 0.2744E+01)( ( 0.7425E+00, 0.1318E+00)( -0.1108E+00, 0.1611E+00)( -0.9388E-01, 0.2005E+01)( 0.1168E+01, 0.3763E+00)( 0.2528E+01, 0.1736E+00)( -0.2390E-02, -0.5067E-02)( 0.3489E+01, 0.2710E+01)( ( 0.7574E+00, 0.1318E+00)( -0.1066E+00, 0.1615E+00)( -0.1180E+00, 0.1968E+01)( 0.1185E+01, 0.3931E+00)( 0.2543E+01, 0.1787E+00)( -0.2626E-02, -0.6084E-02)( 0.3500E+01, 0.2695E+01)( ( 0.7499E+00, 0.1224E+00)( -0.1082E+00, 0.1586E+00)( -0.1292E+00, 0.1999E+01)( 0.1187E+01, 0.3738E+00)( 0.2539E+01, 0.1670E+00)( -0.3168E-02, -0.5354E-02)( 0.3485E+01, 0.2693E+01)( ( 0.7499E+00, 0.1035E+00)( -0.1062E+00, 0.1531E+00)( -0.1763E+00, 0.2014E+01)( 0.1210E+01, 0.3511E+00)( 0.2545E+01, 0.1483E+00)( -0.4538E-02, -0.4649E-02)( 0.3468E+01, 0.2662E+01)( ( 0.7499E+00, 0.8470E-01)( -0.1020E+00, 0.1471E+00)( -0.2230E+00, 0.2002E+01)( 0.1237E+01, 0.3265E+00)( 0.2552E+01, 0.1290E+00)( -0.5936E-02, -0.3292E-02)( 0.3457E+01, 0.2602E+01)( ( 0.7499E+00, 0.6588E-01)( -0.9416E-01, 0.1403E+00)( -0.2657E+00, 0.1944E+01)( 0.1268E+01, 0.2990E+00)( 0.2559E+01, 0.1086E+00)( -0.7199E-02, -0.8512E-03)( 0.3459E+01, 0.2492E+01)( ( 0.7499E+00, 0.4706E-01)( -0.7982E-01, 0.1313E+00)( -0.2975E+00, 0.1804E+01)( 0.1308E+01, 0.2669E+00)( 0.2567E+01, 0.8643E-01)( -0.7846E-02, 0.3435E-02)( 0.3489E+01, 0.2292E+01)( ( 0.7499E+00, 0.2823E-01)( -0.5284E-01, 0.1159E+00)( -0.2993E+00, 0.1511E+01)( 0.1365E+01, 0.2251E+00)( 0.2576E+01, 0.6088E-01)( -0.6235E-02, 0.1079E-01)( 0.3583E+01, 0.1923E+01)( ( 0.7499E+00, 0.9412E-02)( -0.3285E-03, 0.7524E-01)( -0.1794E+00, 0.9322E+00)( 0.1466E+01, 0.1573E+00)( 0.2588E+01, 0.2791E-01)( 0.5596E-02, 0.2159E-01)( 0.3880E+01, 0.1214E+01)( #Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kk # I1 : 22 # ISPIN : 1 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( -0.3205E+00, -0.3713E-03)( -0.7420E+00, -0.6708E-03)( -0.9699E+00, -0.6442E-03)( -0.1095E+01, -0.5294E-03)( 0.2524E-01, 0.2338E-03)( -0.3102E+01, -0.1982E-02)( ( -0.1200E+01, 0.1703E-01)( -0.3205E+00, -0.1884E-02)( -0.7421E+00, -0.3403E-02)( -0.9699E+00, -0.3267E-02)( -0.1095E+01, -0.2685E-02)( 0.2528E-01, 0.1183E-02)( -0.3103E+01, -0.1006E-01)( ( -0.1200E+01, 0.3914E-01)( -0.3205E+00, -0.4314E-02)( -0.7421E+00, -0.7783E-02)( -0.9701E+00, -0.7464E-02)( -0.1095E+01, -0.6130E-02)( 0.2544E-01, 0.2677E-02)( -0.3103E+01, -0.2301E-01)( ( -0.1200E+01, 0.6588E-01)( -0.3205E+00, -0.7205E-02)( -0.7423E+00, -0.1297E-01)( -0.9704E+00, -0.1241E-01)( -0.1096E+01, -0.1018E-01)( 0.2577E-01, 0.4363E-02)( -0.3103E+01, -0.3840E-01)( ( -0.1200E+01, 0.9262E-01)( -0.3205E+00, -0.1003E-01)( -0.7424E+00, -0.1799E-01)( -0.9706E+00, -0.1718E-01)( -0.1096E+01, -0.1407E-01)( 0.2616E-01, 0.5884E-02)( -0.3103E+01, -0.5338E-01)( ( -0.1200E+01, 0.1147E+00)( -0.3204E+00, -0.1231E-01)( -0.7424E+00, -0.2203E-01)( -0.9709E+00, -0.2099E-01)( -0.1096E+01, -0.1717E-01)( 0.2649E-01, 0.7020E-02)( -0.3103E+01, -0.6549E-01)( ( -0.1200E+01, 0.1284E+00)( -0.3203E+00, -0.1371E-01)( -0.7424E+00, -0.2448E-01)( -0.9710E+00, -0.2330E-01)( -0.1096E+01, -0.1904E-01)( 0.2669E-01, 0.7673E-02)( -0.3103E+01, -0.7285E-01)( ( -0.1198E+01, 0.1318E+00)( -0.3204E+00, -0.1406E-01)( -0.7427E+00, -0.2508E-01)( -0.9713E+00, -0.2385E-01)( -0.1097E+01, -0.1947E-01)( 0.2681E-01, 0.7806E-02)( -0.3104E+01, -0.7465E-01)( ( -0.1191E+01, 0.1318E+00)( -0.3211E+00, -0.1411E-01)( -0.7439E+00, -0.2511E-01)( -0.9724E+00, -0.2381E-01)( -0.1098E+01, -0.1941E-01)( 0.2713E-01, 0.7718E-02)( -0.3108E+01, -0.7472E-01)( ( -0.1179E+01, 0.1318E+00)( -0.3224E+00, -0.1422E-01)( -0.7462E+00, -0.2518E-01)( -0.9745E+00, -0.2376E-01)( -0.1099E+01, -0.1930E-01)( 0.2772E-01, 0.7581E-02)( -0.3115E+01, -0.7487E-01)( ( -0.1161E+01, 0.1318E+00)( -0.3243E+00, -0.1439E-01)( -0.7495E+00, -0.2532E-01)( -0.9776E+00, -0.2373E-01)( -0.1102E+01, -0.1918E-01)( 0.2857E-01, 0.7425E-02)( -0.3125E+01, -0.7520E-01)( ( -0.1138E+01, 0.1318E+00)( -0.3268E+00, -0.1465E-01)( -0.7538E+00, -0.2557E-01)( -0.9816E+00, -0.2377E-01)( -0.1105E+01, -0.1909E-01)( 0.2970E-01, 0.7285E-02)( -0.3138E+01, -0.7578E-01)( ( -0.1109E+01, 0.1318E+00)( -0.3299E+00, -0.1501E-01)( -0.7592E+00, -0.2596E-01)( -0.9866E+00, -0.2389E-01)( -0.1109E+01, -0.1904E-01)( 0.3110E-01, 0.7195E-02)( -0.3154E+01, -0.7671E-01)( ( -0.1075E+01, 0.1318E+00)( -0.3337E+00, -0.1550E-01)( -0.7657E+00, -0.2653E-01)( -0.9926E+00, -0.2414E-01)( -0.1114E+01, -0.1907E-01)( 0.3279E-01, 0.7186E-02)( -0.3173E+01, -0.7805E-01)( ( -0.1037E+01, 0.1318E+00)( -0.3382E+00, -0.1615E-01)( -0.7734E+00, -0.2731E-01)( -0.9996E+00, -0.2454E-01)( 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-0.4515E+01, -0.1121E+01)( ( 0.7499E+00, 0.4706E-01)( -0.4555E+00, -0.2410E+00)( -0.1055E+01, -0.4582E+00)( -0.1458E+01, -0.3141E+00)( -0.1515E+01, -0.1492E+00)( -0.1107E+00, 0.1369E+00)( -0.4594E+01, -0.1026E+01)( ( 0.7499E+00, 0.2823E-01)( -0.4759E+00, -0.1917E+00)( -0.1113E+01, -0.4072E+00)( -0.1497E+01, -0.2531E+00)( -0.1531E+01, -0.1265E+00)( -0.1090E+00, 0.1088E+00)( -0.4726E+01, -0.8697E+00)( ( 0.7499E+00, 0.9412E-02)( -0.5097E+00, -0.9884E-01)( -0.1260E+01, -0.3121E+00)( -0.1559E+01, -0.1335E+00)( -0.1562E+01, -0.8465E-01)( -0.1069E+00, 0.5414E-01)( -0.4998E+01, -0.5749E+00)( #Vac0 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kk # I1 : 22 # ISPIN : 2 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( 0.3205E+00, 0.3713E-03)( 0.7420E+00, 0.6708E-03)( 0.9699E+00, 0.6442E-03)( 0.1095E+01, 0.5294E-03)( -0.2524E-01, 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0.1474E+01, 0.1789E+00)( 0.1004E+00, -0.1581E+00)( 0.4336E+01, 0.1252E+01)( ( 0.7425E+00, 0.1318E+00)( 0.4130E+00, 0.3245E+00)( 0.9880E+00, 0.5304E+00)( 0.1385E+01, 0.3880E+00)( 0.1479E+01, 0.1838E+00)( 0.1040E+00, -0.1543E+00)( 0.4369E+01, 0.1272E+01)( ( 0.7574E+00, 0.1318E+00)( 0.4205E+00, 0.3287E+00)( 0.9924E+00, 0.5336E+00)( 0.1389E+01, 0.3945E+00)( 0.1482E+01, 0.1879E+00)( 0.1066E+00, -0.1524E+00)( 0.4391E+01, 0.1292E+01)( ( 0.7499E+00, 0.1224E+00)( 0.4195E+00, 0.3214E+00)( 0.9925E+00, 0.5287E+00)( 0.1392E+01, 0.3881E+00)( 0.1483E+01, 0.1835E+00)( 0.1065E+00, -0.1548E+00)( 0.4393E+01, 0.1267E+01)( ( 0.7499E+00, 0.1035E+00)( 0.4255E+00, 0.3092E+00)( 0.9986E+00, 0.5204E+00)( 0.1402E+01, 0.3800E+00)( 0.1489E+01, 0.1784E+00)( 0.1086E+00, -0.1565E+00)( 0.4423E+01, 0.1231E+01)( ( 0.7499E+00, 0.8470E-01)( 0.4328E+00, 0.2933E+00)( 0.1008E+01, 0.5079E+00)( 0.1415E+01, 0.3676E+00)( 0.1496E+01, 0.1718E+00)( 0.1102E+00, -0.1557E+00)( 0.4462E+01, 0.1185E+01)( ( 0.7499E+00, 0.6588E-01)( 0.4422E+00, 0.2719E+00)( 0.1025E+01, 0.4887E+00)( 0.1432E+01, 0.3477E+00)( 0.1504E+01, 0.1628E+00)( 0.1110E+00, -0.1503E+00)( 0.4515E+01, 0.1121E+01)( ( 0.7499E+00, 0.4706E-01)( 0.4555E+00, 0.2410E+00)( 0.1055E+01, 0.4582E+00)( 0.1458E+01, 0.3141E+00)( 0.1515E+01, 0.1492E+00)( 0.1107E+00, -0.1369E+00)( 0.4594E+01, 0.1026E+01)( ( 0.7499E+00, 0.2823E-01)( 0.4759E+00, 0.1917E+00)( 0.1113E+01, 0.4072E+00)( 0.1497E+01, 0.2531E+00)( 0.1531E+01, 0.1265E+00)( 0.1090E+00, -0.1088E+00)( 0.4726E+01, 0.8697E+00)( ( 0.7499E+00, 0.9412E-02)( 0.5097E+00, 0.9884E-01)( 0.1260E+01, 0.3121E+00)( 0.1559E+01, 0.1335E+00)( 0.1562E+01, 0.8465E-01)( 0.1069E+00, -0.5414E-01)( 0.4998E+01, 0.5749E+00)( #Sb51 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kk # I1 : 23 # ISPIN : 1 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( -0.3249E+00, -0.6615E-03)( 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-0.2633E+00)( -0.9229E+00, -0.1898E+01)( -0.9016E+00, -0.3722E+00)( -0.2499E+01, -0.1735E+00)( 0.1411E-01, -0.1275E-02)( -0.4094E+01, -0.2708E+01)( ( 0.7499E+00, 0.1035E+00)( 0.2335E+00, -0.2619E+00)( -0.1041E+01, -0.1921E+01)( -0.9064E+00, -0.3463E+00)( -0.2505E+01, -0.1552E+00)( 0.1586E-01, -0.1577E-02)( -0.4202E+01, -0.2686E+01)( ( 0.7499E+00, 0.8470E-01)( 0.2552E+00, -0.2584E+00)( -0.1201E+01, -0.1929E+01)( -0.9097E+00, -0.3168E+00)( -0.2510E+01, -0.1360E+00)( 0.1784E-01, -0.1841E-02)( -0.4347E+01, -0.2642E+01)( ( 0.7499E+00, 0.6588E-01)( 0.2824E+00, -0.2500E+00)( -0.1423E+01, -0.1910E+01)( -0.9118E+00, -0.2819E+00)( -0.2515E+01, -0.1156E+00)( 0.2008E-01, -0.1948E-02)( -0.4548E+01, -0.2559E+01)( ( 0.7499E+00, 0.4706E-01)( 0.3169E+00, -0.2313E+00)( -0.1744E+01, -0.1839E+01)( -0.9130E+00, -0.2382E+00)( -0.2521E+01, -0.9335E-01)( 0.2272E-01, -0.1691E-02)( -0.4838E+01, -0.2403E+01)( ( 0.7499E+00, 0.2823E-01)( 0.3600E+00, -0.1905E+00)( -0.2227E+01, -0.1654E+01)( -0.9153E+00, -0.1796E+00)( -0.2528E+01, -0.6775E-01)( 0.2609E-01, -0.7761E-03)( -0.5284E+01, -0.2092E+01)( ( 0.7499E+00, 0.9412E-02)( 0.4087E+00, -0.1022E+00)( -0.3040E+01, -0.1168E+01)( -0.9270E+00, -0.9704E-01)( -0.2540E+01, -0.3496E-01)( 0.3121E-01, 0.4237E-03)( -0.6067E+01, -0.1402E+01)( #Sb51 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kk # I1 : 23 # ISPIN : 2 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( 0.3249E+00, 0.6615E-03)( 0.6021E+00, 0.9394E-03)( -0.7271E+01, 0.1492E+00)( 0.1612E+01, 0.7970E-03)( 0.2762E-02, 0.4278E-05)( -0.4729E+01, 0.1516E+00)( ( -0.1200E+01, 0.1703E-01)( 0.3248E+00, 0.3359E-02)( 0.6020E+00, 0.4771E-02)( -0.7203E+01, 0.7510E+00)( 0.1612E+01, 0.4048E-02)( 0.2763E-02, 0.2163E-04)( -0.4661E+01, 0.7632E+00)( ( -0.1200E+01, 0.3914E-01)( 0.3247E+00, 0.7715E-02)( 0.6019E+00, 0.1096E-01)( -0.6913E+01, 0.1662E+01)( 0.1612E+01, 0.9304E-02)( 0.2767E-02, 0.4875E-04)( -0.4372E+01, 0.1690E+01)( ( -0.1200E+01, 0.6588E-01)( 0.3242E+00, 0.1296E-01)( 0.6016E+00, 0.1844E-01)( -0.6335E+01, 0.2580E+01)( 0.1612E+01, 0.1565E-01)( 0.2774E-02, 0.7881E-04)( -0.3795E+01, 0.2627E+01)( ( -0.1200E+01, 0.9262E-01)( 0.3236E+00, 0.1818E-01)( 0.6011E+00, 0.2589E-01)( -0.5619E+01, 0.3253E+01)( 0.1612E+01, 0.2200E-01)( 0.2782E-02, 0.1051E-03)( -0.3080E+01, 0.3319E+01)( ( -0.1200E+01, 0.1147E+00)( 0.3230E+00, 0.2245E-01)( 0.6006E+00, 0.3204E-01)( -0.4998E+01, 0.3630E+01)( 0.1612E+01, 0.2724E-01)( 0.2790E-02, 0.1241E-03)( -0.2460E+01, 0.3712E+01)( ( -0.1200E+01, 0.1284E+00)( 0.3225E+00, 0.2508E-01)( 0.6003E+00, 0.3582E-01)( -0.4621E+01, 0.3793E+01)( 0.1611E+01, 0.3048E-01)( 0.2794E-02, 0.1347E-03)( -0.2084E+01, 0.3885E+01)( ( -0.1198E+01, 0.1318E+00)( 0.3227E+00, 0.2578E-01)( 0.6006E+00, 0.3680E-01)( -0.4515E+01, 0.3782E+01)( 0.1612E+01, 0.3130E-01)( 0.2796E-02, 0.1367E-03)( -0.1977E+01, 0.3876E+01)( ( -0.1191E+01, 0.1318E+00)( 0.3240E+00, 0.2605E-01)( 0.6026E+00, 0.3700E-01)( -0.4447E+01, 0.3603E+01)( 0.1613E+01, 0.3140E-01)( 0.2801E-02, 0.1349E-03)( -0.1904E+01, 0.3697E+01)( ( -0.1179E+01, 0.1318E+00)( 0.3265E+00, 0.2654E-01)( 0.6061E+00, 0.3737E-01)( -0.4318E+01, 0.3307E+01)( 0.1616E+01, 0.3158E-01)( 0.2811E-02, 0.1321E-03)( -0.1767E+01, 0.3403E+01)( ( -0.1161E+01, 0.1318E+00)( 0.3301E+00, 0.2727E-01)( 0.6112E+00, 0.3792E-01)( -0.4125E+01, 0.2935E+01)( 0.1621E+01, 0.3185E-01)( 0.2825E-02, 0.1290E-03)( -0.1561E+01, 0.3032E+01)( ( -0.1138E+01, 0.1318E+00)( 0.3349E+00, 0.2828E-01)( 0.6179E+00, 0.3866E-01)( -0.3872E+01, 0.2531E+01)( 0.1626E+01, 0.3220E-01)( 0.2843E-02, 0.1262E-03)( -0.1290E+01, 0.2631E+01)( ( -0.1109E+01, 0.1318E+00)( 0.3410E+00, 0.2959E-01)( 0.6263E+00, 0.3962E-01)( -0.3570E+01, 0.2134E+01)( 0.1633E+01, 0.3264E-01)( 0.2867E-02, 0.1245E-03)( -0.9665E+00, 0.2236E+01)( ( -0.1075E+01, 0.1318E+00)( 0.3485E+00, 0.3126E-01)( 0.6364E+00, 0.4080E-01)( -0.3239E+01, 0.1771E+01)( 0.1642E+01, 0.3318E-01)( 0.2896E-02, 0.1245E-03)( -0.6091E+00, 0.1877E+01)( ( -0.1037E+01, 0.1318E+00)( 0.3577E+00, 0.3338E-01)( 0.6484E+00, 0.4226E-01)( -0.2897E+01, 0.1456E+01)( 0.1652E+01, 0.3381E-01)( 0.2930E-02, 0.1263E-03)( -0.2366E+00, 0.1566E+01)( ( -0.9938E+00, 0.1318E+00)( 0.3687E+00, 0.3604E-01)( 0.6624E+00, 0.4403E-01)( -0.2561E+01, 0.1192E+01)( 0.1663E+01, 0.3454E-01)( 0.2970E-02, 0.1304E-03)( 0.1357E+00, 0.1307E+01)( ( -0.9464E+00, 0.1318E+00)( 0.3818E+00, 0.3940E-01)( 0.6784E+00, 0.4617E-01)( -0.2241E+01, 0.9764E+00)( 0.1675E+01, 0.3539E-01)( 0.3016E-02, 0.1369E-03)( 0.4969E+00, 0.1098E+01)( ( -0.8949E+00, 0.1318E+00)( 0.3974E+00, 0.4366E-01)( 0.6967E+00, 0.4875E-01)( -0.1945E+01, 0.8029E+00)( 0.1689E+01, 0.3635E-01)( 0.3069E-02, 0.1461E-03)( 0.8414E+00, 0.9318E+00)( ( -0.8397E+00, 0.1318E+00)( 0.4159E+00, 0.4912E-01)( 0.7174E+00, 0.5186E-01)( -0.1674E+01, 0.6647E+00)( 0.1705E+01, 0.3744E-01)( 0.3131E-02, 0.1580E-03)( 0.1167E+01, 0.8033E+00)( ( -0.7810E+00, 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0.4773E-01)( 0.3802E-02, 0.2837E-03)( 0.2869E+01, 0.5774E+00)( ( -0.3779E+00, 0.1318E+00)( 0.7219E+00, 0.2372E+00)( 0.9661E+00, 0.1129E+00)( -0.3945E+00, 0.2418E+00)( 0.1855E+01, 0.5053E-01)( 0.4030E-02, 0.2736E-03)( 0.3152E+01, 0.6427E+00)( ( -0.3060E+00, 0.1318E+00)( 0.7962E+00, 0.3593E+00)( 0.1023E+01, 0.1396E+00)( -0.2731E+00, 0.2229E+00)( 0.1882E+01, 0.5404E-01)( 0.4429E-02, 0.2139E-03)( 0.3433E+01, 0.7761E+00)( ( -0.2339E+00, 0.1318E+00)( 0.8218E+00, 0.5427E+00)( 0.1081E+01, 0.1798E+00)( -0.1622E+00, 0.2113E+00)( 0.1911E+01, 0.5857E-01)( 0.5278E-02, 0.3096E-03)( 0.3657E+01, 0.9926E+00)( ( -0.1620E+00, 0.1318E+00)( 0.7646E+00, 0.7226E+00)( 0.1128E+01, 0.2288E+00)( -0.6348E-01, 0.2059E+00)( 0.1940E+01, 0.6371E-01)( 0.6357E-02, 0.1378E-02)( 0.3775E+01, 0.1222E+01)( ( -0.9077E-01, 0.1318E+00)( 0.7016E+00, 0.8745E+00)( 0.1166E+01, 0.2637E+00)( 0.2216E-01, 0.2004E+00)( 0.1968E+01, 0.6772E-01)( 0.6158E-02, 0.3219E-02)( 0.3864E+01, 0.1410E+01)( ( -0.2059E-01, 0.1318E+00)( 0.6089E+00, 0.1123E+01)( 0.1229E+01, 0.2825E+00)( 0.1037E+00, 0.1904E+00)( 0.1999E+01, 0.7030E-01)( 0.5023E-02, 0.3943E-02)( 0.3946E+01, 0.1670E+01)( ( 0.4808E-01, 0.1318E+00)( 0.2435E+00, 0.1380E+01)( 0.1327E+01, 0.3190E+00)( 0.1857E+00, 0.1826E+00)( 0.2032E+01, 0.7351E-01)( 0.4360E-02, 0.3987E-02)( 0.3792E+01, 0.1959E+01)( ( 0.1148E+00, 0.1318E+00)( -0.2508E+00, 0.1274E+01)( 0.1446E+01, 0.3858E+00)( 0.2656E+00, 0.1788E+00)( 0.2066E+01, 0.7731E-01)( 0.4132E-02, 0.3790E-02)( 0.3531E+01, 0.1919E+01)( ( 0.1793E+00, 0.1318E+00)( -0.4897E+00, 0.9357E+00)( 0.1585E+01, 0.4966E+00)( 0.3442E+00, 0.1793E+00)( 0.2101E+01, 0.8156E-01)( 0.4618E-02, 0.3804E-02)( 0.3545E+01, 0.1697E+01)( ( 0.2410E+00, 0.1318E+00)( -0.5007E+00, 0.6444E+00)( 0.1726E+01, 0.6790E+00)( 0.4209E+00, 0.1860E+00)( 0.2138E+01, 0.8704E-01)( 0.5371E-02, 0.4668E-02)( 0.3790E+01, 0.1601E+01)( ( 0.2997E+00, 0.1318E+00)( -0.4243E+00, 0.4670E+00)( 0.1819E+01, 0.9505E+00)( 0.4938E+00, 0.2001E+00)( 0.2174E+01, 0.9440E-01)( 0.5685E-02, 0.6447E-02)( 0.4069E+01, 0.1718E+01)( ( 0.3550E+00, 0.1318E+00)( -0.3395E+00, 0.3753E+00)( 0.1794E+01, 0.1273E+01)( 0.5596E+00, 0.2213E+00)( 0.2210E+01, 0.1036E+00)( 0.4872E-02, 0.8732E-02)( 0.4229E+01, 0.1982E+01)( ( 0.4064E+00, 0.1318E+00)( -0.2717E+00, 0.3328E+00)( 0.1637E+01, 0.1553E+01)( 0.6157E+00, 0.2467E+00)( 0.2243E+01, 0.1139E+00)( 0.2747E-02, 0.1051E-01)( 0.4227E+01, 0.2257E+01)( ( 0.4539E+00, 0.1318E+00)( -0.2237E+00, 0.3153E+00)( 0.1410E+01, 0.1726E+01)( 0.6624E+00, 0.2729E+00)( 0.2273E+01, 0.1237E+00)( 0.1776E-03, 0.1104E-01)( 0.4121E+01, 0.2449E+01)( ( 0.4969E+00, 0.1318E+00)( -0.1916E+00, 0.3103E+00)( 0.1186E+01, 0.1788E+01)( 0.7002E+00, 0.2982E+00)( 0.2300E+01, 0.1324E+00)( -0.1895E-02, 0.1074E-01)( 0.3993E+01, 0.2540E+01)( ( 0.5354E+00, 0.1318E+00)( -0.1717E+00, 0.3122E+00)( 0.1014E+01, 0.1774E+01)( 0.7299E+00, 0.3209E+00)( 0.2325E+01, 0.1395E+00)( -0.3460E-02, 0.1034E-01)( 0.3894E+01, 0.2557E+01)( ( 0.5690E+00, 0.1318E+00)( -0.1624E+00, 0.3176E+00)( 0.9060E+00, 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0.2491E+01)( ( 0.6635E+00, 0.1318E+00)( -0.1841E+00, 0.3200E+00)( 0.8573E+00, 0.1634E+01)( 0.8113E+00, 0.3699E+00)( 0.2420E+01, 0.1620E+00)( -0.1010E-01, 0.7376E-02)( 0.3894E+01, 0.2493E+01)( ( 0.6771E+00, 0.1318E+00)( -0.1905E+00, 0.3146E+00)( 0.8703E+00, 0.1647E+01)( 0.8220E+00, 0.3716E+00)( 0.2431E+01, 0.1646E+00)( -0.1083E-01, 0.6594E-02)( 0.3922E+01, 0.2505E+01)( ( 0.6984E+00, 0.1318E+00)( -0.1993E+00, 0.3026E+00)( 0.8894E+00, 0.1689E+01)( 0.8410E+00, 0.3740E+00)( 0.2449E+01, 0.1690E+00)( -0.1183E-01, 0.5184E-02)( 0.3969E+01, 0.2539E+01)( ( 0.7223E+00, 0.1318E+00)( -0.2059E+00, 0.2855E+00)( 0.8986E+00, 0.1764E+01)( 0.8659E+00, 0.3774E+00)( 0.2471E+01, 0.1747E+00)( -0.1269E-01, 0.3384E-02)( 0.4017E+01, 0.2605E+01)( ( 0.7425E+00, 0.1318E+00)( -0.2080E+00, 0.2695E+00)( 0.8862E+00, 0.1848E+01)( 0.8896E+00, 0.3820E+00)( 0.2489E+01, 0.1802E+00)( -0.1318E-01, 0.1741E-02)( 0.4044E+01, 0.2682E+01)( ( 0.7574E+00, 0.1318E+00)( -0.2077E+00, 0.2577E+00)( 0.8607E+00, 0.1918E+01)( 0.9082E+00, 0.3868E+00)( 0.2503E+01, 0.1847E+00)( -0.1340E-01, 0.4971E-03)( 0.4051E+01, 0.2748E+01)( ( 0.7499E+00, 0.1224E+00)( -0.2158E+00, 0.2633E+00)( 0.9229E+00, 0.1898E+01)( 0.9016E+00, 0.3722E+00)( 0.2499E+01, 0.1735E+00)( -0.1411E-01, 0.1275E-02)( 0.4094E+01, 0.2708E+01)( ( 0.7499E+00, 0.1035E+00)( -0.2335E+00, 0.2619E+00)( 0.1041E+01, 0.1921E+01)( 0.9064E+00, 0.3463E+00)( 0.2505E+01, 0.1552E+00)( -0.1586E-01, 0.1577E-02)( 0.4202E+01, 0.2686E+01)( ( 0.7499E+00, 0.8470E-01)( -0.2552E+00, 0.2584E+00)( 0.1201E+01, 0.1929E+01)( 0.9097E+00, 0.3168E+00)( 0.2510E+01, 0.1360E+00)( -0.1784E-01, 0.1841E-02)( 0.4347E+01, 0.2642E+01)( ( 0.7499E+00, 0.6588E-01)( -0.2824E+00, 0.2500E+00)( 0.1423E+01, 0.1910E+01)( 0.9118E+00, 0.2819E+00)( 0.2515E+01, 0.1156E+00)( -0.2008E-01, 0.1948E-02)( 0.4548E+01, 0.2559E+01)( ( 0.7499E+00, 0.4706E-01)( -0.3169E+00, 0.2313E+00)( 0.1744E+01, 0.1839E+01)( 0.9130E+00, 0.2382E+00)( 0.2521E+01, 0.9335E-01)( -0.2272E-01, 0.1691E-02)( 0.4838E+01, 0.2403E+01)( ( 0.7499E+00, 0.2823E-01)( -0.3600E+00, 0.1905E+00)( 0.2227E+01, 0.1654E+01)( 0.9153E+00, 0.1796E+00)( 0.2528E+01, 0.6775E-01)( -0.2609E-01, 0.7761E-03)( 0.5284E+01, 0.2092E+01)( ( 0.7499E+00, 0.9412E-02)( -0.4087E+00, 0.1022E+00)( 0.3040E+01, 0.1168E+01)( 0.9270E+00, 0.9704E-01)( 0.2540E+01, 0.3496E-01)( -0.3121E-01, -0.4237E-03)( 0.6067E+01, 0.1402E+01)( #Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kk # I1 : 24 # ISPIN : 1 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( -0.3137E+00, -0.3378E-03)( -0.7292E+00, -0.6073E-03)( -0.9573E+00, -0.5801E-03)( -0.1084E+01, -0.4711E-03)( 0.7754E-02, 0.8547E-04)( -0.3077E+01, -0.1911E-02)( ( -0.1200E+01, 0.1703E-01)( -0.3137E+00, -0.1714E-02)( -0.7292E+00, -0.3081E-02)( -0.9573E+00, -0.2942E-02)( -0.1084E+01, -0.2389E-02)( 0.7770E-02, 0.4323E-03)( -0.3077E+01, -0.9694E-02)( ( -0.1200E+01, 0.3914E-01)( -0.3137E+00, -0.3926E-02)( -0.7293E+00, -0.7049E-02)( -0.9574E+00, -0.6726E-02)( -0.1085E+01, -0.5459E-02)( 0.7838E-02, 0.9767E-03)( -0.3077E+01, -0.2218E-01)( ( -0.1200E+01, 0.6588E-01)( -0.3137E+00, -0.6560E-02)( -0.7294E+00, -0.1175E-01)( -0.9576E+00, -0.1119E-01)( -0.1085E+01, -0.9078E-02)( 0.7971E-02, 0.1587E-02)( -0.3078E+01, -0.3699E-01)( ( -0.1200E+01, 0.9262E-01)( -0.3136E+00, -0.9137E-02)( -0.7295E+00, -0.1632E-01)( -0.9579E+00, -0.1552E-01)( -0.1085E+01, -0.1257E-01)( 0.8133E-02, 0.2130E-02)( -0.3078E+01, -0.5141E-01)( ( -0.1200E+01, 0.1147E+00)( -0.3136E+00, -0.1123E-01)( -0.7295E+00, -0.2001E-01)( -0.9580E+00, -0.1898E-01)( -0.1085E+01, -0.1537E-01)( 0.8269E-02, 0.2531E-02)( -0.3078E+01, -0.6305E-01)( ( -0.1200E+01, 0.1284E+00)( -0.3135E+00, -0.1250E-01)( -0.7295E+00, -0.2224E-01)( -0.9581E+00, -0.2108E-01)( -0.1085E+01, -0.1706E-01)( 0.8349E-02, 0.2759E-02)( -0.3078E+01, -0.7012E-01)( ( -0.1198E+01, 0.1318E+00)( -0.3136E+00, -0.1282E-01)( -0.7297E+00, 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-0.1723E-01)( 0.9895E-02, 0.2536E-02)( -0.3126E+01, -0.7367E-01)( ( -0.1075E+01, 0.1318E+00)( -0.3257E+00, -0.1407E-01)( -0.7507E+00, -0.2409E-01)( -0.9778E+00, -0.2198E-01)( -0.1101E+01, -0.1729E-01)( 0.1048E-01, 0.2519E-02)( -0.3145E+01, -0.7491E-01)( ( -0.1037E+01, 0.1318E+00)( -0.3298E+00, -0.1462E-01)( -0.7577E+00, -0.2477E-01)( -0.9842E+00, -0.2234E-01)( -0.1106E+01, -0.1742E-01)( 0.1117E-01, 0.2540E-02)( -0.3167E+01, -0.7660E-01)( ( -0.9938E+00, 0.1318E+00)( -0.3346E+00, -0.1531E-01)( -0.7658E+00, -0.2564E-01)( -0.9915E+00, -0.2283E-01)( -0.1112E+01, -0.1764E-01)( 0.1196E-01, 0.2605E-02)( -0.3192E+01, -0.7882E-01)( ( -0.9464E+00, 0.1318E+00)( -0.3402E+00, -0.1618E-01)( -0.7751E+00, -0.2675E-01)( -0.9997E+00, -0.2348E-01)( -0.1118E+01, -0.1793E-01)( 0.1287E-01, 0.2722E-02)( -0.3220E+01, -0.8162E-01)( ( -0.8949E+00, 0.1318E+00)( -0.3466E+00, -0.1727E-01)( -0.7856E+00, -0.2814E-01)( -0.1009E+01, -0.2429E-01)( -0.1125E+01, -0.1832E-01)( 0.1392E-01, 0.2902E-02)( -0.3252E+01, 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-0.3538E-01)( -0.8856E+00, -0.4885E-01)( -0.1089E+01, -0.3502E-01)( -0.1183E+01, -0.2321E-01)( 0.2546E-01, 0.7050E-02)( -0.3544E+01, -0.1354E+00)( ( -0.4492E+00, 0.1318E+00)( -0.4295E+00, -0.4425E-01)( -0.9114E+00, -0.5769E-01)( -0.1108E+01, -0.3889E-01)( -0.1195E+01, -0.2482E-01)( 0.2907E-01, 0.9200E-02)( -0.3615E+01, -0.1564E+00)( ( -0.3779E+00, 0.1318E+00)( -0.4499E+00, -0.5888E-01)( -0.9411E+00, -0.7123E-01)( -0.1129E+01, -0.4431E-01)( -0.1209E+01, -0.2699E-01)( 0.3355E-01, 0.1269E-01)( -0.3695E+01, -0.1887E+00)( ( -0.3060E+00, 0.1318E+00)( -0.4696E+00, -0.8391E-01)( -0.9741E+00, -0.9349E-01)( -0.1152E+01, -0.5246E-01)( -0.1223E+01, -0.3015E-01)( 0.3885E-01, 0.1874E-01)( -0.3780E+01, -0.2413E+00)( ( -0.2339E+00, 0.1318E+00)( -0.4766E+00, -0.1202E+00)( -0.1005E+01, -0.1304E+00)( -0.1177E+01, -0.6546E-01)( -0.1238E+01, -0.3491E-01)( 0.4360E-01, 0.2960E-01)( -0.3852E+01, -0.3214E+00)( ( -0.1620E+00, 0.1318E+00)( -0.4613E+00, -0.1510E+00)( -0.1017E+01, -0.1816E+00)( -0.1199E+01, -0.8524E-01)( -0.1251E+01, -0.4137E-01)( 0.4208E-01, 0.4698E-01)( -0.3886E+01, -0.4122E+00)( ( -0.9077E-01, 0.1318E+00)( -0.4378E+00, -0.1554E+00)( -0.9970E+00, -0.2218E+00)( -0.1211E+01, -0.1064E+00)( -0.1262E+01, -0.4700E-01)( 0.2557E-01, 0.6159E-01)( -0.3882E+01, -0.4690E+00)( ( -0.2059E-01, 0.1318E+00)( -0.4366E+00, -0.1398E+00)( -0.9773E+00, -0.2241E+00)( -0.1221E+01, -0.1205E+00)( -0.1273E+01, -0.4929E-01)( 0.7036E-02, 0.5832E-01)( -0.3901E+01, -0.4754E+00)( ( 0.4808E-01, 0.1318E+00)( -0.4569E+00, -0.1332E+00)( -0.9805E+00, -0.2169E+00)( -0.1230E+01, -0.1335E+00)( -0.1287E+01, -0.5190E-01)( -0.2975E-03, 0.5057E-01)( -0.3955E+01, -0.4850E+00)( ( 0.1148E+00, 0.1318E+00)( -0.4850E+00, -0.1376E+00)( -0.9992E+00, -0.2061E+00)( -0.1236E+01, -0.1370E+00)( -0.1301E+01, -0.5500E-01)( -0.3872E-02, 0.4417E-01)( -0.4026E+01, -0.4916E+00)( ( 0.1793E+00, 0.1318E+00)( -0.5208E+00, -0.1562E+00)( -0.1041E+01, -0.2035E+00)( -0.1256E+01, -0.1331E+00)( -0.1317E+01, -0.5728E-01)( -0.3913E-02, 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-0.1489E+00)( -0.4122E-01, 0.9159E-01)( -0.4233E+01, -0.1208E+01)( ( 0.7223E+00, 0.1318E+00)( -0.4284E+00, -0.3133E+00)( -0.9887E+00, -0.4790E+00)( -0.1350E+01, -0.3462E+00)( -0.1446E+01, -0.1524E+00)( -0.4767E-01, 0.8620E-01)( -0.4261E+01, -0.1205E+01)( ( 0.7425E+00, 0.1318E+00)( -0.4386E+00, -0.3128E+00)( -0.9959E+00, -0.4743E+00)( -0.1355E+01, -0.3471E+00)( -0.1451E+01, -0.1558E+00)( -0.5137E-01, 0.8154E-01)( -0.4292E+01, -0.1209E+01)( ( 0.7574E+00, 0.1318E+00)( -0.4472E+00, -0.3142E+00)( -0.1002E+01, -0.4728E+00)( -0.1359E+01, -0.3491E+00)( -0.1454E+01, -0.1587E+00)( -0.5323E-01, 0.7844E-01)( -0.4316E+01, -0.1216E+01)( ( 0.7499E+00, 0.1224E+00)( -0.4435E+00, -0.3076E+00)( -0.9979E+00, -0.4691E+00)( -0.1358E+01, -0.3451E+00)( -0.1454E+01, -0.1549E+00)( -0.5447E-01, 0.8104E-01)( -0.4308E+01, -0.1196E+01)( ( 0.7499E+00, 0.1035E+00)( -0.4440E+00, -0.2940E+00)( -0.9955E+00, -0.4579E+00)( -0.1360E+01, -0.3374E+00)( -0.1458E+01, -0.1497E+00)( -0.5957E-01, 0.8250E-01)( -0.4317E+01, -0.1156E+01)( ( 0.7499E+00, 0.8470E-01)( -0.4432E+00, -0.2769E+00)( -0.9934E+00, -0.4415E+00)( -0.1362E+01, -0.3258E+00)( -0.1462E+01, -0.1434E+00)( -0.6624E-01, 0.8239E-01)( -0.4326E+01, -0.1105E+01)( ( 0.7499E+00, 0.6588E-01)( -0.4416E+00, -0.2551E+00)( -0.9933E+00, -0.4165E+00)( -0.1363E+01, -0.3076E+00)( -0.1466E+01, -0.1351E+00)( -0.7487E-01, 0.7957E-01)( -0.4338E+01, -0.1035E+01)( ( 0.7499E+00, 0.4706E-01)( -0.4408E+00, -0.2265E+00)( -0.9992E+00, -0.3764E+00)( -0.1366E+01, -0.2776E+00)( -0.1470E+01, -0.1229E+00)( -0.8577E-01, 0.7190E-01)( -0.4363E+01, -0.9314E+00)( ( 0.7499E+00, 0.2823E-01)( -0.4467E+00, -0.1881E+00)( -0.1021E+01, -0.3082E+00)( -0.1376E+01, -0.2259E+00)( -0.1478E+01, -0.1026E+00)( -0.9869E-01, 0.5526E-01)( -0.4420E+01, -0.7696E+00)( ( 0.7499E+00, 0.9412E-02)( -0.4846E+00, -0.1364E+00)( -0.1085E+01, -0.1800E+00)( -0.1406E+01, -0.1353E+00)( -0.1495E+01, -0.6149E-01)( -0.1132E+00, 0.2095E-01)( -0.4583E+01, -0.4922E+00)( #Vac0 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kk # I1 : 24 # ISPIN : 2 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( 0.3137E+00, 0.3378E-03)( 0.7292E+00, 0.6073E-03)( 0.9573E+00, 0.5801E-03)( 0.1084E+01, 0.4711E-03)( -0.7754E-02, -0.8547E-04)( 0.3077E+01, 0.1911E-02)( ( -0.1200E+01, 0.1703E-01)( 0.3137E+00, 0.1714E-02)( 0.7292E+00, 0.3081E-02)( 0.9573E+00, 0.2942E-02)( 0.1084E+01, 0.2389E-02)( -0.7770E-02, -0.4323E-03)( 0.3077E+01, 0.9694E-02)( ( -0.1200E+01, 0.3914E-01)( 0.3137E+00, 0.3926E-02)( 0.7293E+00, 0.7049E-02)( 0.9574E+00, 0.6726E-02)( 0.1085E+01, 0.5459E-02)( -0.7838E-02, -0.9767E-03)( 0.3077E+01, 0.2218E-01)( ( -0.1200E+01, 0.6588E-01)( 0.3137E+00, 0.6560E-02)( 0.7294E+00, 0.1175E-01)( 0.9576E+00, 0.1119E-01)( 0.1085E+01, 0.9078E-02)( -0.7971E-02, -0.1587E-02)( 0.3078E+01, 0.3699E-01)( ( -0.1200E+01, 0.9262E-01)( 0.3136E+00, 0.9137E-02)( 0.7295E+00, 0.1632E-01)( 0.9579E+00, 0.1552E-01)( 0.1085E+01, 0.1257E-01)( -0.8133E-02, -0.2130E-02)( 0.3078E+01, 0.5141E-01)( ( -0.1200E+01, 0.1147E+00)( 0.3136E+00, 0.1123E-01)( 0.7295E+00, 0.2001E-01)( 0.9580E+00, 0.1898E-01)( 0.1085E+01, 0.1537E-01)( -0.8269E-02, -0.2531E-02)( 0.3078E+01, 0.6305E-01)( ( -0.1200E+01, 0.1284E+00)( 0.3135E+00, 0.1250E-01)( 0.7295E+00, 0.2224E-01)( 0.9581E+00, 0.2108E-01)( 0.1085E+01, 0.1706E-01)( -0.8349E-02, -0.2759E-02)( 0.3078E+01, 0.7012E-01)( ( -0.1198E+01, 0.1318E+00)( 0.3136E+00, 0.1282E-01)( 0.7297E+00, 0.2279E-01)( 0.9584E+00, 0.2159E-01)( 0.1086E+01, 0.1746E-01)( -0.8394E-02, -0.2804E-02)( 0.3079E+01, 0.7185E-01)( ( -0.1191E+01, 0.1318E+00)( 0.3143E+00, 0.1287E-01)( 0.7309E+00, 0.2282E-01)( 0.9594E+00, 0.2157E-01)( 0.1086E+01, 0.1741E-01)( -0.8506E-02, -0.2768E-02)( 0.3082E+01, 0.7190E-01)( ( -0.1179E+01, 0.1318E+00)( 0.3154E+00, 0.1296E-01)( 0.7329E+00, 0.2289E-01)( 0.9613E+00, 0.2154E-01)( 0.1088E+01, 0.1734E-01)( -0.8711E-02, -0.2710E-02)( 0.3089E+01, 0.7203E-01)( ( -0.1161E+01, 0.1318E+00)( 0.3172E+00, 0.1311E-01)( 0.7359E+00, 0.2302E-01)( 0.9641E+00, 0.2154E-01)( 0.1090E+01, 0.1727E-01)( -0.9010E-02, -0.2643E-02)( 0.3098E+01, 0.7231E-01)( ( -0.1138E+01, 0.1318E+00)( 0.3194E+00, 0.1334E-01)( 0.7399E+00, 0.2325E-01)( 0.9678E+00, 0.2160E-01)( 0.1093E+01, 0.1723E-01)( -0.9404E-02, -0.2581E-02)( 0.3111E+01, 0.7283E-01)( ( -0.1109E+01, 0.1318E+00)( 0.3223E+00, 0.1365E-01)( 0.7448E+00, 0.2360E-01)( 0.9724E+00, 0.2174E-01)( 0.1097E+01, 0.1723E-01)( -0.9895E-02, -0.2536E-02)( 0.3126E+01, 0.7367E-01)( ( -0.1075E+01, 0.1318E+00)( 0.3257E+00, 0.1407E-01)( 0.7507E+00, 0.2409E-01)( 0.9778E+00, 0.2198E-01)( 0.1101E+01, 0.1729E-01)( -0.1048E-01, -0.2519E-02)( 0.3145E+01, 0.7491E-01)( ( -0.1037E+01, 0.1318E+00)( 0.3298E+00, 0.1462E-01)( 0.7577E+00, 0.2477E-01)( 0.9842E+00, 0.2234E-01)( 0.1106E+01, 0.1742E-01)( -0.1117E-01, -0.2540E-02)( 0.3167E+01, 0.7660E-01)( ( -0.9938E+00, 0.1318E+00)( 0.3346E+00, 0.1531E-01)( 0.7658E+00, 0.2564E-01)( 0.9915E+00, 0.2283E-01)( 0.1112E+01, 0.1764E-01)( -0.1196E-01, -0.2605E-02)( 0.3192E+01, 0.7882E-01)( ( -0.9464E+00, 0.1318E+00)( 0.3402E+00, 0.1618E-01)( 0.7751E+00, 0.2675E-01)( 0.9997E+00, 0.2348E-01)( 0.1118E+01, 0.1793E-01)( -0.1287E-01, -0.2722E-02)( 0.3220E+01, 0.8162E-01)( ( -0.8949E+00, 0.1318E+00)( 0.3466E+00, 0.1727E-01)( 0.7856E+00, 0.2814E-01)( 0.1009E+01, 0.2429E-01)( 0.1125E+01, 0.1832E-01)( -0.1392E-01, -0.2902E-02)( 0.3252E+01, 0.8512E-01)( ( -0.8397E+00, 0.1318E+00)( 0.3539E+00, 0.1864E-01)( 0.7976E+00, 0.2986E-01)( 0.1019E+01, 0.2529E-01)( 0.1133E+01, 0.1880E-01)( -0.1513E-01, -0.3159E-02)( 0.3288E+01, 0.8943E-01)( ( -0.7810E+00, 0.1318E+00)( 0.3623E+00, 0.2038E-01)( 0.8111E+00, 0.3201E-01)( 0.1031E+01, 0.2650E-01)( 0.1141E+01, 0.1938E-01)( -0.1654E-01, -0.3515E-02)( 0.3329E+01, 0.9476E-01)( ( -0.7193E+00, 0.1318E+00)( 0.3720E+00, 0.2261E-01)( 0.8263E+00, 0.3470E-01)( 0.1043E+01, 0.2799E-01)( 0.1150E+01, 0.2008E-01)( -0.1820E-01, -0.4004E-02)( 0.3374E+01, 0.1014E+00)( ( -0.6548E+00, 0.1318E+00)( 0.3832E+00, 0.2556E-01)( 0.8435E+00, 0.3815E-01)( 0.1057E+01, 0.2982E-01)( 0.1160E+01, 0.2093E-01)( -0.2017E-01, -0.4684E-02)( 0.3424E+01, 0.1098E+00)( ( -0.5880E+00, 0.1318E+00)( 0.3962E+00, 0.2959E-01)( 0.8632E+00, 0.4268E-01)( 0.1072E+01, 0.3210E-01)( 0.1171E+01, 0.2195E-01)( -0.2255E-01, -0.5645E-02)( 0.3480E+01, 0.1207E+00)( ( -0.5194E+00, 0.1318E+00)( 0.4115E+00, 0.3538E-01)( 0.8856E+00, 0.4885E-01)( 0.1089E+01, 0.3502E-01)( 0.1183E+01, 0.2321E-01)( -0.2546E-01, -0.7050E-02)( 0.3544E+01, 0.1354E+00)( ( -0.4492E+00, 0.1318E+00)( 0.4295E+00, 0.4425E-01)( 0.9114E+00, 0.5769E-01)( 0.1108E+01, 0.3889E-01)( 0.1195E+01, 0.2482E-01)( -0.2907E-01, -0.9200E-02)( 0.3615E+01, 0.1564E+00)( ( -0.3779E+00, 0.1318E+00)( 0.4499E+00, 0.5888E-01)( 0.9411E+00, 0.7123E-01)( 0.1129E+01, 0.4431E-01)( 0.1209E+01, 0.2699E-01)( -0.3355E-01, -0.1269E-01)( 0.3695E+01, 0.1887E+00)( ( -0.3060E+00, 0.1318E+00)( 0.4696E+00, 0.8391E-01)( 0.9741E+00, 0.9349E-01)( 0.1152E+01, 0.5246E-01)( 0.1223E+01, 0.3015E-01)( -0.3885E-01, -0.1874E-01)( 0.3780E+01, 0.2413E+00)( ( -0.2339E+00, 0.1318E+00)( 0.4766E+00, 0.1202E+00)( 0.1005E+01, 0.1304E+00)( 0.1177E+01, 0.6546E-01)( 0.1238E+01, 0.3491E-01)( -0.4360E-01, -0.2960E-01)( 0.3852E+01, 0.3214E+00)( ( -0.1620E+00, 0.1318E+00)( 0.4613E+00, 0.1510E+00)( 0.1017E+01, 0.1816E+00)( 0.1199E+01, 0.8524E-01)( 0.1251E+01, 0.4137E-01)( -0.4208E-01, -0.4698E-01)( 0.3886E+01, 0.4122E+00)( ( -0.9077E-01, 0.1318E+00)( 0.4378E+00, 0.1554E+00)( 0.9970E+00, 0.2218E+00)( 0.1211E+01, 0.1064E+00)( 0.1262E+01, 0.4700E-01)( -0.2557E-01, -0.6159E-01)( 0.3882E+01, 0.4690E+00)( ( -0.2059E-01, 0.1318E+00)( 0.4366E+00, 0.1398E+00)( 0.9773E+00, 0.2241E+00)( 0.1221E+01, 0.1205E+00)( 0.1273E+01, 0.4929E-01)( -0.7036E-02, -0.5832E-01)( 0.3901E+01, 0.4754E+00)( ( 0.4808E-01, 0.1318E+00)( 0.4569E+00, 0.1332E+00)( 0.9805E+00, 0.2169E+00)( 0.1230E+01, 0.1335E+00)( 0.1287E+01, 0.5190E-01)( 0.2975E-03, -0.5057E-01)( 0.3955E+01, 0.4850E+00)( ( 0.1148E+00, 0.1318E+00)( 0.4850E+00, 0.1376E+00)( 0.9992E+00, 0.2061E+00)( 0.1236E+01, 0.1370E+00)( 0.1301E+01, 0.5500E-01)( 0.3872E-02, -0.4417E-01)( 0.4026E+01, 0.4916E+00)( ( 0.1793E+00, 0.1318E+00)( 0.5208E+00, 0.1562E+00)( 0.1041E+01, 0.2035E+00)( 0.1256E+01, 0.1331E+00)( 0.1317E+01, 0.5728E-01)( 0.3913E-02, -0.3745E-01)( 0.4138E+01, 0.5127E+00)( ( 0.2410E+00, 0.1318E+00)( 0.5550E+00, 0.1982E+00)( 0.1096E+01, 0.2250E+00)( 0.1288E+01, 0.1371E+00)( 0.1334E+01, 0.6009E-01)( -0.4295E-03, -0.3265E-01)( 0.4273E+01, 0.5878E+00)( ( 0.2997E+00, 0.1318E+00)( 0.5667E+00, 0.2622E+00)( 0.1146E+01, 0.2758E+00)( 0.1324E+01, 0.1550E+00)( 0.1354E+01, 0.6614E-01)( -0.7260E-02, -0.3205E-01)( 0.4382E+01, 0.7270E+00)( ( 0.3550E+00, 0.1318E+00)( 0.5414E+00, 0.3228E+00)( 0.1171E+01, 0.3498E+00)( 0.1353E+01, 0.1836E+00)( 0.1372E+01, 0.7584E-01)( -0.1413E-01, -0.3588E-01)( 0.4423E+01, 0.8961E+00)( ( 0.4064E+00, 0.1318E+00)( 0.4972E+00, 0.3539E+00)( 0.1161E+01, 0.4245E+00)( 0.1372E+01, 0.2171E+00)( 0.1386E+01, 0.8727E-01)( -0.1931E-01, -0.4342E-01)( 0.4398E+01, 0.1039E+01)( ( 0.4539E+00, 0.1318E+00)( 0.4594E+00, 0.3591E+00)( 0.1127E+01, 0.4775E+00)( 0.1382E+01, 0.2504E+00)( 0.1398E+01, 0.9831E-01)( -0.2163E-01, -0.5347E-01)( 0.4344E+01, 0.1132E+01)( ( 0.4969E+00, 0.1318E+00)( 0.4361E+00, 0.3531E+00)( 0.1089E+01, 0.5054E+00)( 0.1383E+01, 0.2797E+00)( 0.1407E+01, 0.1083E+00)( -0.2063E-01, -0.6466E-01)( 0.4295E+01, 0.1182E+01)( ( 0.5354E+00, 0.1318E+00)( 0.4238E+00, 0.3460E+00)( 0.1057E+01, 0.5170E+00)( 0.1380E+01, 0.3038E+00)( 0.1415E+01, 0.1172E+00)( -0.1631E-01, -0.7570E-01)( 0.4260E+01, 0.1208E+01)( ( 0.5690E+00, 0.1318E+00)( 0.4174E+00, 0.3407E+00)( 0.1034E+01, 0.5205E+00)( 0.1374E+01, 0.3221E+00)( 0.1421E+01, 0.1250E+00)( -0.9053E-02, -0.8528E-01)( 0.4237E+01, 0.1223E+01)( ( 0.5976E+00, 0.1318E+00)( 0.4136E+00, 0.3366E+00)( 0.1016E+01, 0.5198E+00)( 0.1367E+01, 0.3345E+00)( 0.1426E+01, 0.1315E+00)( 0.5357E-04, -0.9223E-01)( 0.4222E+01, 0.1230E+01)( ( 0.6209E+00, 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0.1459E+00)( 0.3359E-01, -0.9539E-01)( 0.4217E+01, 0.1216E+01)( ( 0.6984E+00, 0.1318E+00)( 0.4191E+00, 0.3166E+00)( 0.9838E+00, 0.4878E+00)( 0.1348E+01, 0.3468E+00)( 0.1441E+01, 0.1489E+00)( 0.4122E-01, -0.9159E-01)( 0.4233E+01, 0.1208E+01)( ( 0.7223E+00, 0.1318E+00)( 0.4284E+00, 0.3133E+00)( 0.9887E+00, 0.4790E+00)( 0.1350E+01, 0.3462E+00)( 0.1446E+01, 0.1524E+00)( 0.4767E-01, -0.8620E-01)( 0.4261E+01, 0.1205E+01)( ( 0.7425E+00, 0.1318E+00)( 0.4386E+00, 0.3128E+00)( 0.9959E+00, 0.4743E+00)( 0.1355E+01, 0.3471E+00)( 0.1451E+01, 0.1558E+00)( 0.5137E-01, -0.8154E-01)( 0.4292E+01, 0.1209E+01)( ( 0.7574E+00, 0.1318E+00)( 0.4472E+00, 0.3142E+00)( 0.1002E+01, 0.4728E+00)( 0.1359E+01, 0.3491E+00)( 0.1454E+01, 0.1587E+00)( 0.5323E-01, -0.7844E-01)( 0.4316E+01, 0.1216E+01)( ( 0.7499E+00, 0.1224E+00)( 0.4435E+00, 0.3076E+00)( 0.9979E+00, 0.4691E+00)( 0.1358E+01, 0.3451E+00)( 0.1454E+01, 0.1549E+00)( 0.5447E-01, -0.8104E-01)( 0.4308E+01, 0.1196E+01)( ( 0.7499E+00, 0.1035E+00)( 0.4440E+00, 0.2940E+00)( 0.9955E+00, 0.4579E+00)( 0.1360E+01, 0.3374E+00)( 0.1458E+01, 0.1497E+00)( 0.5957E-01, -0.8250E-01)( 0.4317E+01, 0.1156E+01)( ( 0.7499E+00, 0.8470E-01)( 0.4432E+00, 0.2769E+00)( 0.9934E+00, 0.4415E+00)( 0.1362E+01, 0.3258E+00)( 0.1462E+01, 0.1434E+00)( 0.6624E-01, -0.8239E-01)( 0.4326E+01, 0.1105E+01)( ( 0.7499E+00, 0.6588E-01)( 0.4416E+00, 0.2551E+00)( 0.9933E+00, 0.4165E+00)( 0.1363E+01, 0.3076E+00)( 0.1466E+01, 0.1351E+00)( 0.7487E-01, -0.7957E-01)( 0.4338E+01, 0.1035E+01)( ( 0.7499E+00, 0.4706E-01)( 0.4408E+00, 0.2265E+00)( 0.9992E+00, 0.3764E+00)( 0.1366E+01, 0.2776E+00)( 0.1470E+01, 0.1229E+00)( 0.8577E-01, -0.7190E-01)( 0.4363E+01, 0.9314E+00)( ( 0.7499E+00, 0.2823E-01)( 0.4467E+00, 0.1881E+00)( 0.1021E+01, 0.3082E+00)( 0.1376E+01, 0.2259E+00)( 0.1478E+01, 0.1026E+00)( 0.9869E-01, -0.5526E-01)( 0.4420E+01, 0.7696E+00)( ( 0.7499E+00, 0.9412E-02)( 0.4846E+00, 0.1364E+00)( 0.1085E+01, 0.1800E+00)( 0.1406E+01, 0.1353E+00)( 0.1495E+01, 0.6149E-01)( 0.1132E+00, -0.2095E-01)( 0.4583E+01, 0.4922E+00)( #Te52 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kk # I1 : 25 # ISPIN : 1 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( -0.3494E+00, -0.7849E-03)( -0.6330E+00, -0.9505E-03)( 0.1200E+01, -0.1022E-01)( -0.1599E+01, -0.8119E-03)( -0.1329E-01, -0.1631E-04)( -0.1394E+01, -0.1279E-01)( ( -0.1200E+01, 0.1703E-01)( -0.3493E+00, -0.3985E-02)( -0.6329E+00, -0.4826E-02)( 0.1199E+01, -0.5190E-01)( -0.1599E+01, -0.4123E-02)( -0.1329E-01, -0.8256E-04)( -0.1395E+01, -0.6492E-01)( ( -0.1200E+01, 0.3914E-01)( -0.3491E+00, -0.9150E-02)( -0.6328E+00, -0.1109E-01)( 0.1195E+01, -0.1190E+00)( -0.1599E+01, -0.9475E-02)( -0.1330E-01, -0.1873E-03)( -0.1400E+01, -0.1489E+00)( ( -0.1200E+01, 0.6588E-01)( -0.3486E+00, -0.1536E-01)( -0.6325E+00, -0.1863E-01)( 0.1184E+01, -0.1994E+00)( -0.1599E+01, -0.1593E-01)( -0.1331E-01, -0.3070E-03)( -0.1409E+01, -0.2496E+00)( ( -0.1200E+01, 0.9262E-01)( -0.3478E+00, -0.2152E-01)( -0.6320E+00, -0.2615E-01)( 0.1168E+01, -0.2782E+00)( -0.1599E+01, -0.2238E-01)( -0.1332E-01, -0.4170E-03)( -0.1424E+01, -0.3487E+00)( ( -0.1200E+01, 0.1147E+00)( -0.3470E+00, -0.2655E-01)( -0.6315E+00, -0.3233E-01)( 0.1151E+01, -0.3419E+00)( -0.1598E+01, -0.2770E-01)( -0.1333E-01, -0.5008E-03)( -0.1439E+01, -0.4290E+00)( ( -0.1200E+01, 0.1284E+00)( -0.3464E+00, -0.2964E-01)( -0.6311E+00, -0.3614E-01)( 0.1139E+01, -0.3805E+00)( -0.1598E+01, -0.3099E-01)( -0.1333E-01, -0.5496E-03)( -0.1450E+01, -0.4778E+00)( ( -0.1198E+01, 0.1318E+00)( -0.3466E+00, -0.3047E-01)( -0.6315E+00, -0.3712E-01)( 0.1131E+01, -0.3883E+00)( -0.1599E+01, -0.3181E-01)( -0.1334E-01, -0.5612E-03)( -0.1459E+01, -0.4883E+00)( ( -0.1191E+01, 0.1318E+00)( -0.3481E+00, -0.3081E-01)( -0.6334E+00, -0.3733E-01)( 0.1112E+01, -0.3818E+00)( -0.1600E+01, -0.3191E-01)( -0.1336E-01, -0.5612E-03)( -0.1484E+01, 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-0.3119E+01)( ( 0.6584E+00, 0.1318E+00)( 0.1451E+00, -0.1757E+00)( -0.2770E+00, -0.2468E+01)( -0.1034E+01, -0.2988E+00)( -0.2420E+01, -0.1450E+00)( 0.2114E-01, -0.1352E-01)( -0.3565E+01, -0.3101E+01)( ( 0.6635E+00, 0.1318E+00)( 0.1428E+00, -0.1754E+00)( -0.2362E+00, -0.2450E+01)( -0.1040E+01, -0.3020E+00)( -0.2424E+01, -0.1459E+00)( 0.2073E-01, -0.1310E-01)( -0.3537E+01, -0.3086E+01)( ( 0.6771E+00, 0.1318E+00)( 0.1367E+00, -0.1748E+00)( -0.1329E+00, -0.2390E+01)( -0.1056E+01, -0.3113E+00)( -0.2436E+01, -0.1485E+00)( 0.1965E-01, -0.1225E-01)( -0.3468E+01, -0.3037E+01)( ( 0.6984E+00, 0.1318E+00)( 0.1282E+00, -0.1753E+00)( -0.8115E-03, -0.2275E+01)( -0.1081E+01, -0.3278E+00)( -0.2455E+01, -0.1528E+00)( 0.1826E-01, -0.1169E-01)( -0.3390E+01, -0.2943E+01)( ( 0.7223E+00, 0.1318E+00)( 0.1206E+00, -0.1775E+00)( 0.9800E-01, -0.2129E+01)( -0.1108E+01, -0.3495E+00)( -0.2478E+01, -0.1582E+00)( 0.1749E-01, -0.1185E-01)( -0.3349E+01, -0.2826E+01)( ( 0.7425E+00, 0.1318E+00)( 0.1165E+00, -0.1800E+00)( 0.1414E+00, -0.2009E+01)( -0.1129E+01, -0.3702E+00)( -0.2497E+01, -0.1633E+00)( 0.1771E-01, -0.1224E-01)( -0.3351E+01, -0.2735E+01)( ( 0.7574E+00, 0.1318E+00)( 0.1149E+00, -0.1818E+00)( 0.1535E+00, -0.1931E+01)( -0.1144E+01, -0.3865E+00)( -0.2512E+01, -0.1674E+00)( 0.1840E-01, -0.1246E-01)( -0.3369E+01, -0.2679E+01)( ( 0.7499E+00, 0.1224E+00)( 0.1141E+00, -0.1800E+00)( 0.2020E+00, -0.1974E+01)( -0.1147E+01, -0.3688E+00)( -0.2507E+01, -0.1560E+00)( 0.1776E-01, -0.1283E-01)( -0.3320E+01, -0.2692E+01)( ( 0.7499E+00, 0.1035E+00)( 0.1093E+00, -0.1785E+00)( 0.3287E+00, -0.1967E+01)( -0.1170E+01, -0.3491E+00)( -0.2512E+01, -0.1371E+00)( 0.1661E-01, -0.1398E-01)( -0.3227E+01, -0.2645E+01)( ( 0.7499E+00, 0.8470E-01)( 0.1007E+00, -0.1775E+00)( 0.4902E+00, -0.1924E+01)( -0.1197E+01, -0.3274E+00)( -0.2516E+01, -0.1174E+00)( 0.1421E-01, -0.1552E-01)( -0.3108E+01, -0.2562E+01)( ( 0.7499E+00, 0.6588E-01)( 0.8602E-01, -0.1767E+00)( 0.6946E+00, -0.1824E+01)( -0.1229E+01, -0.3024E+00)( -0.2520E+01, -0.9687E-01)( 0.1003E-01, -0.1759E-01)( -0.2959E+01, -0.2417E+01)( ( 0.7499E+00, 0.4706E-01)( 0.6141E-01, -0.1752E+00)( 0.9465E+00, -0.1625E+01)( -0.1271E+01, -0.2715E+00)( -0.2524E+01, -0.7487E-01)( 0.3328E-02, -0.2034E-01)( -0.2784E+01, -0.2167E+01)( ( 0.7499E+00, 0.2823E-01)( 0.1789E-01, -0.1700E+00)( 0.1235E+01, -0.1257E+01)( -0.1328E+01, -0.2288E+00)( -0.2528E+01, -0.5037E-01)( -0.7282E-02, -0.2381E-01)( -0.2610E+01, -0.1730E+01)( ( 0.7499E+00, 0.9412E-02)( -0.7773E-01, -0.1448E+00)( 0.1507E+01, -0.5844E+00)( -0.1423E+01, -0.1625E+00)( -0.2533E+01, -0.2081E-01)( -0.2728E-01, -0.2698E-01)( -0.2554E+01, -0.9394E+00)( #Te52 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kk # I1 : 25 # ISPIN : 2 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( 0.3494E+00, 0.7849E-03)( 0.6330E+00, 0.9505E-03)( -0.1200E+01, 0.1022E-01)( 0.1599E+01, 0.8119E-03)( 0.1329E-01, 0.1631E-04)( 0.1394E+01, 0.1279E-01)( ( -0.1200E+01, 0.1703E-01)( 0.3493E+00, 0.3985E-02)( 0.6329E+00, 0.4826E-02)( -0.1199E+01, 0.5190E-01)( 0.1599E+01, 0.4123E-02)( 0.1329E-01, 0.8256E-04)( 0.1395E+01, 0.6492E-01)( ( -0.1200E+01, 0.3914E-01)( 0.3491E+00, 0.9150E-02)( 0.6328E+00, 0.1109E-01)( -0.1195E+01, 0.1190E+00)( 0.1599E+01, 0.9475E-02)( 0.1330E-01, 0.1873E-03)( 0.1400E+01, 0.1489E+00)( ( -0.1200E+01, 0.6588E-01)( 0.3486E+00, 0.1536E-01)( 0.6325E+00, 0.1863E-01)( -0.1184E+01, 0.1994E+00)( 0.1599E+01, 0.1593E-01)( 0.1331E-01, 0.3070E-03)( 0.1409E+01, 0.2496E+00)( ( -0.1200E+01, 0.9262E-01)( 0.3478E+00, 0.2152E-01)( 0.6320E+00, 0.2615E-01)( -0.1168E+01, 0.2782E+00)( 0.1599E+01, 0.2238E-01)( 0.1332E-01, 0.4170E-03)( 0.1424E+01, 0.3487E+00)( ( -0.1200E+01, 0.1147E+00)( 0.3470E+00, 0.2655E-01)( 0.6315E+00, 0.3233E-01)( -0.1151E+01, 0.3419E+00)( 0.1598E+01, 0.2770E-01)( 0.1333E-01, 0.5008E-03)( 0.1439E+01, 0.4290E+00)( ( -0.1200E+01, 0.1284E+00)( 0.3464E+00, 0.2964E-01)( 0.6311E+00, 0.3614E-01)( -0.1139E+01, 0.3805E+00)( 0.1598E+01, 0.3099E-01)( 0.1333E-01, 0.5496E-03)( 0.1450E+01, 0.4778E+00)( ( -0.1198E+01, 0.1318E+00)( 0.3466E+00, 0.3047E-01)( 0.6315E+00, 0.3712E-01)( -0.1131E+01, 0.3883E+00)( 0.1599E+01, 0.3181E-01)( 0.1334E-01, 0.5612E-03)( 0.1459E+01, 0.4883E+00)( ( -0.1191E+01, 0.1318E+00)( 0.3481E+00, 0.3081E-01)( 0.6334E+00, 0.3733E-01)( -0.1112E+01, 0.3818E+00)( 0.1600E+01, 0.3191E-01)( 0.1336E-01, 0.5612E-03)( 0.1484E+01, 0.4824E+00)( ( -0.1179E+01, 0.1318E+00)( 0.3510E+00, 0.3143E-01)( 0.6370E+00, 0.3772E-01)( -0.1078E+01, 0.3705E+00)( 0.1603E+01, 0.3208E-01)( 0.1341E-01, 0.5623E-03)( 0.1527E+01, 0.4723E+00)( ( -0.1161E+01, 0.1318E+00)( 0.3553E+00, 0.3237E-01)( 0.6421E+00, 0.3829E-01)( -0.1031E+01, 0.3552E+00)( 0.1608E+01, 0.3234E-01)( 0.1347E-01, 0.5664E-03)( 0.1587E+01, 0.4588E+00)( ( -0.1138E+01, 0.1318E+00)( 0.3609E+00, 0.3367E-01)( 0.6489E+00, 0.3906E-01)( -0.9730E+00, 0.3369E+00)( 0.1613E+01, 0.3267E-01)( 0.1356E-01, 0.5756E-03)( 0.1664E+01, 0.4429E+00)( ( -0.1109E+01, 0.1318E+00)( 0.3682E+00, 0.3537E-01)( 0.6574E+00, 0.4006E-01)( -0.9056E+00, 0.3165E+00)( 0.1621E+01, 0.3310E-01)( 0.1368E-01, 0.5922E-03)( 0.1754E+01, 0.4257E+00)( ( -0.1075E+01, 0.1318E+00)( 0.3772E+00, 0.3756E-01)( 0.6676E+00, 0.4131E-01)( -0.8311E+00, 0.2951E+00)( 0.1629E+01, 0.3362E-01)( 0.1382E-01, 0.6183E-03)( 0.1857E+01, 0.4082E+00)( ( -0.1037E+01, 0.1318E+00)( 0.3882E+00, 0.4036E-01)( 0.6798E+00, 0.4285E-01)( -0.7515E+00, 0.2735E+00)( 0.1639E+01, 0.3424E-01)( 0.1400E-01, 0.6560E-03)( 0.1969E+01, 0.3916E+00)( ( -0.9938E+00, 0.1318E+00)( 0.4014E+00, 0.4391E-01)( 0.6939E+00, 0.4471E-01)( -0.6688E+00, 0.2524E+00)( 0.1650E+01, 0.3496E-01)( 0.1421E-01, 0.7075E-03)( 0.2091E+01, 0.3767E+00)( ( -0.9464E+00, 0.1318E+00)( 0.4174E+00, 0.4844E-01)( 0.7102E+00, 0.4696E-01)( -0.5846E+00, 0.2323E+00)( 0.1663E+01, 0.3579E-01)( 0.1447E-01, 0.7756E-03)( 0.2220E+01, 0.3643E+00)( ( -0.8949E+00, 0.1318E+00)( 0.4365E+00, 0.5425E-01)( 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0.1767E+00)( -0.6946E+00, 0.1824E+01)( 0.1229E+01, 0.3024E+00)( 0.2520E+01, 0.9687E-01)( -0.1003E-01, 0.1759E-01)( 0.2959E+01, 0.2417E+01)( ( 0.7499E+00, 0.4706E-01)( -0.6141E-01, 0.1752E+00)( -0.9465E+00, 0.1625E+01)( 0.1271E+01, 0.2715E+00)( 0.2524E+01, 0.7487E-01)( -0.3328E-02, 0.2034E-01)( 0.2784E+01, 0.2167E+01)( ( 0.7499E+00, 0.2823E-01)( -0.1789E-01, 0.1700E+00)( -0.1235E+01, 0.1257E+01)( 0.1328E+01, 0.2288E+00)( 0.2528E+01, 0.5037E-01)( 0.7282E-02, 0.2381E-01)( 0.2610E+01, 0.1730E+01)( ( 0.7499E+00, 0.9412E-02)( 0.7773E-01, 0.1448E+00)( -0.1507E+01, 0.5844E+00)( 0.1423E+01, 0.1625E+00)( 0.2533E+01, 0.2081E-01)( 0.2728E-01, 0.2698E-01)( 0.2554E+01, 0.9394E+00)( #Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kk # I1 : 26 # ISPIN : 1 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( -0.3137E+00, -0.3381E-03)( -0.7291E+00, -0.6082E-03)( -0.9572E+00, -0.5812E-03)( -0.1084E+01, -0.4721E-03)( 0.7736E-02, 0.8610E-04)( -0.3077E+01, -0.1913E-02)( ( -0.1200E+01, 0.1703E-01)( -0.3137E+00, -0.1716E-02)( -0.7291E+00, -0.3085E-02)( -0.9572E+00, -0.2948E-02)( -0.1084E+01, -0.2394E-02)( 0.7753E-02, 0.4355E-03)( -0.3077E+01, -0.9707E-02)( ( -0.1200E+01, 0.3914E-01)( -0.3137E+00, -0.3929E-02)( -0.7292E+00, -0.7058E-02)( -0.9574E+00, -0.6737E-02)( -0.1084E+01, -0.5470E-02)( 0.7822E-02, 0.9834E-03)( -0.3077E+01, -0.2221E-01)( ( -0.1200E+01, 0.6588E-01)( -0.3137E+00, -0.6564E-02)( -0.7293E+00, -0.1176E-01)( -0.9576E+00, -0.1121E-01)( -0.1085E+01, -0.9093E-02)( 0.7959E-02, 0.1596E-02)( -0.3077E+01, -0.3703E-01)( ( -0.1200E+01, 0.9262E-01)( -0.3136E+00, -0.9141E-02)( -0.7294E+00, -0.1634E-01)( -0.9578E+00, -0.1553E-01)( -0.1085E+01, -0.1259E-01)( 0.8125E-02, 0.2141E-02)( -0.3078E+01, -0.5146E-01)( ( -0.1200E+01, 0.1147E+00)( -0.3135E+00, -0.1123E-01)( -0.7294E+00, -0.2002E-01)( -0.9580E+00, -0.1900E-01)( 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0.1430E+00)( 0.2577E-01, -0.9726E-01)( 0.4210E+01, 0.1223E+01)( ( 0.6635E+00, 0.1318E+00)( 0.4118E+00, 0.3239E+00)( 0.9860E+00, 0.5031E+00)( 0.1350E+01, 0.3475E+00)( 0.1435E+01, 0.1438E+00)( 0.2795E-01, -0.9690E-01)( 0.4211E+01, 0.1221E+01)( ( 0.6771E+00, 0.1318E+00)( 0.4138E+00, 0.3208E+00)( 0.9836E+00, 0.4971E+00)( 0.1348E+01, 0.3476E+00)( 0.1437E+01, 0.1458E+00)( 0.3359E-01, -0.9534E-01)( 0.4216E+01, 0.1216E+01)( ( 0.6984E+00, 0.1318E+00)( 0.4192E+00, 0.3164E+00)( 0.9835E+00, 0.4877E+00)( 0.1348E+01, 0.3468E+00)( 0.1441E+01, 0.1488E+00)( 0.4121E-01, -0.9153E-01)( 0.4232E+01, 0.1208E+01)( ( 0.7223E+00, 0.1318E+00)( 0.4285E+00, 0.3133E+00)( 0.9886E+00, 0.4788E+00)( 0.1350E+01, 0.3461E+00)( 0.1446E+01, 0.1522E+00)( 0.4764E-01, -0.8613E-01)( 0.4261E+01, 0.1204E+01)( ( 0.7425E+00, 0.1318E+00)( 0.4387E+00, 0.3129E+00)( 0.9959E+00, 0.4741E+00)( 0.1355E+01, 0.3470E+00)( 0.1451E+01, 0.1556E+00)( 0.5133E-01, -0.8146E-01)( 0.4292E+01, 0.1208E+01)( ( 0.7574E+00, 0.1318E+00)( 0.4472E+00, 0.3143E+00)( 0.1002E+01, 0.4726E+00)( 0.1359E+01, 0.3489E+00)( 0.1454E+01, 0.1585E+00)( 0.5318E-01, -0.7836E-01)( 0.4316E+01, 0.1216E+01)( ( 0.7499E+00, 0.1224E+00)( 0.4436E+00, 0.3077E+00)( 0.9979E+00, 0.4688E+00)( 0.1358E+01, 0.3449E+00)( 0.1454E+01, 0.1547E+00)( 0.5442E-01, -0.8095E-01)( 0.4308E+01, 0.1195E+01)( ( 0.7499E+00, 0.1035E+00)( 0.4441E+00, 0.2942E+00)( 0.9956E+00, 0.4574E+00)( 0.1360E+01, 0.3372E+00)( 0.1458E+01, 0.1495E+00)( 0.5953E-01, -0.8238E-01)( 0.4317E+01, 0.1156E+01)( ( 0.7499E+00, 0.8470E-01)( 0.4435E+00, 0.2773E+00)( 0.9935E+00, 0.4407E+00)( 0.1361E+01, 0.3256E+00)( 0.1462E+01, 0.1431E+00)( 0.6621E-01, -0.8223E-01)( 0.4326E+01, 0.1104E+01)( ( 0.7499E+00, 0.6588E-01)( 0.4421E+00, 0.2558E+00)( 0.9933E+00, 0.4151E+00)( 0.1362E+01, 0.3074E+00)( 0.1466E+01, 0.1346E+00)( 0.7488E-01, -0.7933E-01)( 0.4338E+01, 0.1034E+01)( ( 0.7499E+00, 0.4706E-01)( 0.4420E+00, 0.2276E+00)( 0.9988E+00, 0.3744E+00)( 0.1365E+01, 0.2773E+00)( 0.1470E+01, 0.1222E+00)( 0.8589E-01, -0.7153E-01)( 0.4362E+01, 0.9299E+00)( ( 0.7499E+00, 0.2823E-01)( 0.4493E+00, 0.1888E+00)( 0.1018E+01, 0.3060E+00)( 0.1374E+01, 0.2252E+00)( 0.1477E+01, 0.1019E+00)( 0.9929E-01, -0.5474E-01)( 0.4418E+01, 0.7671E+00)( ( 0.7499E+00, 0.9412E-02)( 0.4896E+00, 0.1285E+00)( 0.1075E+01, 0.1865E+00)( 0.1404E+01, 0.1311E+00)( 0.1490E+01, 0.6456E-01)( 0.1156E+00, -0.2138E-01)( 0.4575E+01, 0.4893E+00)( #Sb51 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kk # I1 : 27 # ISPIN : 1 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( -0.3247E+00, -0.6604E-03)( -0.6018E+00, -0.9387E-03)( 0.7332E+01, -0.1515E+00)( -0.1612E+01, -0.7967E-03)( -0.2771E-02, -0.4327E-05)( 0.4790E+01, -0.1539E+00)( ( -0.1200E+01, 0.1703E-01)( -0.3246E+00, -0.3354E-02)( -0.6017E+00, -0.4767E-02)( 0.7262E+01, -0.7624E+00)( -0.1612E+01, -0.4046E-02)( -0.2772E-02, -0.2187E-04)( 0.4721E+01, -0.7745E+00)( ( -0.1200E+01, 0.3914E-01)( -0.3244E+00, -0.7703E-02)( -0.6016E+00, -0.1095E-01)( 0.6966E+01, -0.1686E+01)( -0.1612E+01, -0.9300E-02)( -0.2776E-02, -0.4929E-04)( 0.4425E+01, -0.1714E+01)( ( -0.1200E+01, 0.6588E-01)( -0.3240E+00, -0.1294E-01)( -0.6013E+00, -0.1842E-01)( 0.6376E+01, -0.2615E+01)( -0.1612E+01, -0.1565E-01)( -0.2783E-02, -0.7961E-04)( 0.3836E+01, -0.2662E+01)( ( -0.1200E+01, 0.9262E-01)( -0.3234E+00, -0.1815E-01)( -0.6008E+00, -0.2587E-01)( 0.5647E+01, -0.3291E+01)( -0.1612E+01, -0.2199E-01)( -0.2792E-02, -0.1061E-03)( 0.3109E+01, -0.3358E+01)( ( -0.1200E+01, 0.1147E+00)( -0.3227E+00, -0.2242E-01)( -0.6003E+00, -0.3201E-01)( 0.5017E+01, -0.3669E+01)( -0.1611E+01, -0.2723E-01)( -0.2799E-02, -0.1251E-03)( 0.2480E+01, -0.3750E+01)( ( -0.1200E+01, 0.1284E+00)( -0.3223E+00, -0.2504E-01)( -0.6000E+00, -0.3580E-01)( 0.4635E+01, -0.3830E+01)( -0.1611E+01, -0.3047E-01)( -0.2803E-02, -0.1358E-03)( 0.2099E+01, -0.3922E+01)( ( -0.1198E+01, 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-0.3958E-01)( 0.3584E+01, -0.2151E+01)( -0.1633E+01, -0.3263E-01)( -0.2877E-02, -0.1252E-03)( 0.9813E+00, -0.2253E+01)( ( -0.1075E+01, 0.1318E+00)( -0.3483E+00, -0.3121E-01)( -0.6361E+00, -0.4077E-01)( 0.3252E+01, -0.1784E+01)( -0.1641E+01, -0.3316E-01)( -0.2906E-02, -0.1251E-03)( 0.6228E+00, -0.1890E+01)( ( -0.1037E+01, 0.1318E+00)( -0.3574E+00, -0.3332E-01)( -0.6481E+00, -0.4222E-01)( 0.2908E+01, -0.1466E+01)( -0.1651E+01, -0.3379E-01)( -0.2940E-02, -0.1269E-03)( 0.2488E+00, -0.1575E+01)( ( -0.9938E+00, 0.1318E+00)( -0.3684E+00, -0.3597E-01)( -0.6620E+00, -0.4399E-01)( 0.2571E+01, -0.1199E+01)( -0.1662E+01, -0.3452E-01)( -0.2980E-02, -0.1310E-03)( -0.1249E+00, -0.1314E+01)( ( -0.9464E+00, 0.1318E+00)( -0.3815E+00, -0.3932E-01)( -0.6780E+00, -0.4612E-01)( 0.2250E+01, -0.9818E+00)( -0.1675E+01, -0.3537E-01)( -0.3027E-02, -0.1375E-03)( -0.4875E+00, -0.1103E+01)( ( -0.8949E+00, 0.1318E+00)( -0.3970E+00, -0.4356E-01)( -0.6963E+00, -0.4870E-01)( 0.1952E+01, -0.8069E+00)( -0.1689E+01, 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-0.5591E+00)( ( -0.5194E+00, 0.1318E+00)( -0.5856E+00, -0.1236E+00)( -0.8701E+00, -0.8247E-01)( 0.6751E+00, -0.3024E+00)( -0.1804E+01, -0.4537E-01)( -0.3648E-02, -0.2674E-03)( -0.2588E+01, -0.5540E+00)( ( -0.4492E+00, 0.1318E+00)( -0.6468E+00, -0.1657E+00)( -0.9145E+00, -0.9498E-01)( 0.5295E+00, -0.2684E+00)( -0.1828E+01, -0.4770E-01)( -0.3816E-02, -0.2869E-03)( -0.2864E+01, -0.5770E+00)( ( -0.3779E+00, 0.1318E+00)( -0.7207E+00, -0.2359E+00)( -0.9653E+00, -0.1127E+00)( 0.3968E+00, -0.2423E+00)( -0.1854E+01, -0.5049E-01)( -0.4044E-02, -0.2792E-03)( -0.3148E+01, -0.6417E+00)( ( -0.3060E+00, 0.1318E+00)( -0.7951E+00, -0.3573E+00)( -0.1022E+01, -0.1392E+00)( 0.2752E+00, -0.2233E+00)( -0.1882E+01, -0.5399E-01)( -0.4440E-02, -0.2231E-03)( -0.3429E+01, -0.7740E+00)( ( -0.2339E+00, 0.1318E+00)( -0.8215E+00, -0.5399E+00)( -0.1080E+01, -0.1793E+00)( 0.1641E+00, -0.2115E+00)( -0.1911E+01, -0.5851E-01)( -0.5280E-02, -0.3183E-03)( -0.3653E+01, -0.9895E+00)( ( -0.1620E+00, 0.1318E+00)( -0.7651E+00, -0.7197E+00)( -0.1127E+01, -0.2284E+00)( 0.6515E-01, -0.2061E+00)( -0.1939E+01, -0.6366E-01)( -0.6353E-02, -0.1373E-02)( -0.3772E+01, -0.1219E+01)( ( -0.9077E-01, 0.1318E+00)( -0.7025E+00, -0.8711E+00)( -0.1165E+01, -0.2633E+00)( -0.2062E-01, -0.2006E+00)( -0.1968E+01, -0.6768E-01)( -0.6169E-02, -0.3198E-02)( -0.3862E+01, -0.1406E+01)( ( -0.2059E-01, 0.1318E+00)( -0.6123E+00, -0.1118E+01)( -0.1228E+01, -0.2820E+00)( -0.1022E+00, -0.1906E+00)( -0.1998E+01, -0.7026E-01)( -0.5055E-02, -0.3933E-02)( -0.3946E+01, -0.1665E+01)( ( 0.4808E-01, 0.1318E+00)( -0.2517E+00, -0.1378E+01)( -0.1325E+01, -0.3182E+00)( -0.1842E+00, -0.1828E+00)( -0.2031E+01, -0.7345E-01)( -0.4389E-02, -0.3995E-02)( -0.3797E+01, -0.1957E+01)( ( 0.1148E+00, 0.1318E+00)( 0.2443E+00, -0.1278E+01)( -0.1444E+01, -0.3845E+00)( -0.2641E+00, -0.1789E+00)( -0.2065E+01, -0.7726E-01)( -0.4153E-02, -0.3800E-02)( -0.3533E+01, -0.1923E+01)( ( 0.1793E+00, 0.1318E+00)( 0.4879E+00, -0.9414E+00)( -0.1583E+01, -0.4945E+00)( -0.3427E+00, -0.1793E+00)( -0.2100E+01, -0.8149E-01)( -0.4637E-02, -0.3814E-02)( -0.3543E+01, -0.1701E+01)( ( 0.2410E+00, 0.1318E+00)( 0.5015E+00, -0.6483E+00)( -0.1724E+01, -0.6755E+00)( -0.4195E+00, -0.1859E+00)( -0.2137E+01, -0.8695E-01)( -0.5387E-02, -0.4679E-02)( -0.3785E+01, -0.1601E+01)( ( 0.2997E+00, 0.1318E+00)( 0.4257E+00, -0.4692E+00)( -0.1818E+01, -0.9456E+00)( -0.4924E+00, -0.1999E+00)( -0.2174E+01, -0.9426E-01)( -0.5697E-02, -0.6456E-02)( -0.4064E+01, -0.1715E+01)( ( 0.3550E+00, 0.1318E+00)( 0.3407E+00, -0.3764E+00)( -0.1795E+01, -0.1267E+01)( -0.5583E+00, -0.2210E+00)( -0.2209E+01, -0.1035E+00)( -0.4885E-02, -0.8731E-02)( -0.4226E+01, -0.1977E+01)( ( 0.4064E+00, 0.1318E+00)( 0.2725E+00, -0.3333E+00)( -0.1640E+01, -0.1549E+01)( -0.6146E+00, -0.2463E+00)( -0.2242E+01, -0.1137E+00)( -0.2773E-02, -0.1051E-01)( -0.4227E+01, -0.2252E+01)( ( 0.4539E+00, 0.1318E+00)( 0.2242E+00, -0.3156E+00)( -0.1413E+01, -0.1723E+01)( -0.6612E+00, -0.2726E+00)( -0.2272E+01, -0.1236E+00)( -0.2107E-03, -0.1105E-01)( -0.4123E+01, -0.2446E+01)( ( 0.4969E+00, 0.1318E+00)( 0.1919E+00, -0.3105E+00)( -0.1190E+01, -0.1786E+01)( -0.6992E+00, -0.2979E+00)( -0.2300E+01, -0.1322E+00)( 0.1871E-02, -0.1075E-01)( -0.3995E+01, -0.2538E+01)( ( 0.5354E+00, 0.1318E+00)( 0.1718E+00, -0.3124E+00)( -0.1017E+01, -0.1774E+01)( -0.7288E+00, -0.3206E+00)( -0.2325E+01, -0.1394E+00)( 0.3443E-02, -0.1035E-01)( -0.3895E+01, -0.2556E+01)( ( 0.5690E+00, 0.1318E+00)( 0.1624E+00, -0.3178E+00)( -0.9086E+00, -0.1727E+01)( -0.7514E+00, -0.3389E+00)( -0.2347E+01, -0.1454E+00)( 0.4877E-02, -0.1002E-01)( -0.3840E+01, -0.2539E+01)( ( 0.5976E+00, 0.1318E+00)( 0.1617E+00, -0.3231E+00)( -0.8560E+00, -0.1680E+01)( -0.7686E+00, -0.3520E+00)( -0.2368E+01, -0.1503E+00)( 0.6297E-02, -0.9623E-02)( -0.3824E+01, -0.2515E+01)( ( 0.6209E+00, 0.1318E+00)( 0.1664E+00, -0.3257E+00)( -0.8396E+00, -0.1647E+01)( -0.7824E+00, -0.3604E+00)( -0.2385E+01, -0.1542E+00)( 0.7593E-02, -0.9093E-02)( -0.3833E+01, -0.2497E+01)( ( 0.6389E+00, 0.1318E+00)( 0.1728E+00, -0.3255E+00)( -0.8411E+00, -0.1633E+01)( -0.7935E+00, -0.3652E+00)( -0.2399E+01, -0.1573E+00)( 0.8637E-02, -0.8500E-02)( -0.3852E+01, -0.2489E+01)( ( 0.6514E+00, 0.1318E+00)( 0.1782E+00, -0.3236E+00)( -0.8477E+00, -0.1629E+01)( -0.8017E+00, -0.3677E+00)( -0.2409E+01, -0.1596E+00)( 0.9361E-02, -0.7978E-02)( -0.3871E+01, -0.2488E+01)( ( 0.6584E+00, 0.1318E+00)( 0.1814E+00, -0.3220E+00)( -0.8529E+00, -0.1631E+01)( -0.8066E+00, -0.3689E+00)( -0.2415E+01, -0.1608E+00)( 0.9756E-02, -0.7647E-02)( -0.3883E+01, -0.2490E+01)( ( 0.6635E+00, 0.1318E+00)( 0.1838E+00, -0.3205E+00)( -0.8571E+00, -0.1633E+01)( -0.8103E+00, -0.3696E+00)( -0.2419E+01, -0.1618E+00)( 0.1004E-01, -0.7390E-02)( -0.3892E+01, -0.2492E+01)( ( 0.6771E+00, 0.1318E+00)( 0.1902E+00, -0.3151E+00)( -0.8699E+00, -0.1646E+01)( -0.8210E+00, -0.3714E+00)( -0.2430E+01, -0.1644E+00)( 0.1076E-01, -0.6619E-02)( -0.3920E+01, -0.2503E+01)( ( 0.6984E+00, 0.1318E+00)( 0.1991E+00, -0.3033E+00)( -0.8889E+00, -0.1686E+01)( -0.8400E+00, -0.3738E+00)( -0.2448E+01, -0.1688E+00)( 0.1176E-01, -0.5230E-02)( -0.3966E+01, -0.2537E+01)( ( 0.7223E+00, 0.1318E+00)( 0.2057E+00, -0.2863E+00)( -0.8988E+00, -0.1760E+01)( -0.8648E+00, -0.3772E+00)( -0.2470E+01, -0.1745E+00)( 0.1262E-01, -0.3456E-02)( -0.4015E+01, -0.2601E+01)( ( 0.7425E+00, 0.1318E+00)( 0.2079E+00, -0.2703E+00)( -0.8875E+00, -0.1843E+01)( -0.8884E+00, -0.3818E+00)( -0.2488E+01, -0.1800E+00)( 0.1312E-01, -0.1833E-02)( -0.4043E+01, -0.2677E+01)( ( 0.7574E+00, 0.1318E+00)( 0.2077E+00, -0.2586E+00)( -0.8632E+00, -0.1913E+01)( -0.9069E+00, -0.3866E+00)( -0.2502E+01, -0.1844E+00)( 0.1337E-01, -0.5967E-03)( -0.4051E+01, -0.2743E+01)( ( 0.7499E+00, 0.1224E+00)( 0.2157E+00, -0.2643E+00)( -0.9244E+00, -0.1891E+01)( -0.9003E+00, -0.3721E+00)( -0.2498E+01, -0.1732E+00)( 0.1406E-01, -0.1383E-02)( -0.4093E+01, -0.2702E+01)( ( 0.7499E+00, 0.1035E+00)( 0.2334E+00, -0.2631E+00)( -0.1041E+01, -0.1912E+01)( -0.9050E+00, -0.3464E+00)( -0.2504E+01, -0.1549E+00)( 0.1580E-01, -0.1722E-02)( -0.4201E+01, -0.2678E+01)( ( 0.7499E+00, 0.8470E-01)( 0.2550E+00, -0.2598E+00)( -0.1199E+01, -0.1916E+01)( -0.9084E+00, -0.3172E+00)( -0.2509E+01, -0.1358E+00)( 0.1774E-01, -0.2048E-02)( -0.4344E+01, -0.2631E+01)( ( 0.7499E+00, 0.6588E-01)( 0.2819E+00, -0.2519E+00)( -0.1417E+01, -0.1892E+01)( -0.9105E+00, -0.2829E+00)( -0.2514E+01, -0.1153E+00)( 0.1991E-01, -0.2274E-02)( -0.4540E+01, -0.2544E+01)( ( 0.7499E+00, 0.4706E-01)( 0.3157E+00, -0.2339E+00)( -0.1726E+01, -0.1811E+01)( -0.9124E+00, -0.2401E+00)( -0.2520E+01, -0.9296E-01)( 0.2233E-01, -0.2234E-02)( -0.4820E+01, -0.2380E+01)( ( 0.7499E+00, 0.2823E-01)( 0.3571E+00, -0.1940E+00)( -0.2176E+01, -0.1616E+01)( -0.9170E+00, -0.1827E+00)( -0.2527E+01, -0.6723E-01)( 0.2499E-01, -0.1608E-02)( -0.5237E+01, -0.2062E+01)( ( 0.7499E+00, 0.9412E-02)( 0.4029E+00, -0.1041E+00)( -0.2907E+01, -0.1181E+01)( -0.9351E+00, -0.9598E-01)( -0.2538E+01, -0.3508E-01)( 0.2791E-01, 0.6633E-03)( -0.5949E+01, -0.1415E+01)( #Sb51 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kk # I1 : 27 # ISPIN : 2 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( 0.3247E+00, 0.6604E-03)( 0.6018E+00, 0.9387E-03)( -0.7332E+01, 0.1515E+00)( 0.1612E+01, 0.7967E-03)( 0.2771E-02, 0.4327E-05)( -0.4790E+01, 0.1539E+00)( ( -0.1200E+01, 0.1703E-01)( 0.3246E+00, 0.3354E-02)( 0.6017E+00, 0.4767E-02)( -0.7262E+01, 0.7624E+00)( 0.1612E+01, 0.4046E-02)( 0.2772E-02, 0.2187E-04)( -0.4721E+01, 0.7745E+00)( ( -0.1200E+01, 0.3914E-01)( 0.3244E+00, 0.7703E-02)( 0.6016E+00, 0.1095E-01)( -0.6966E+01, 0.1686E+01)( 0.1612E+01, 0.9300E-02)( 0.2776E-02, 0.4929E-04)( -0.4425E+01, 0.1714E+01)( ( -0.1200E+01, 0.6588E-01)( 0.3240E+00, 0.1294E-01)( 0.6013E+00, 0.1842E-01)( -0.6376E+01, 0.2615E+01)( 0.1612E+01, 0.1565E-01)( 0.2783E-02, 0.7961E-04)( -0.3836E+01, 0.2662E+01)( ( -0.1200E+01, 0.9262E-01)( 0.3234E+00, 0.1815E-01)( 0.6008E+00, 0.2587E-01)( -0.5647E+01, 0.3291E+01)( 0.1612E+01, 0.2199E-01)( 0.2792E-02, 0.1061E-03)( -0.3109E+01, 0.3358E+01)( ( -0.1200E+01, 0.1147E+00)( 0.3227E+00, 0.2242E-01)( 0.6003E+00, 0.3201E-01)( -0.5017E+01, 0.3669E+01)( 0.1611E+01, 0.2723E-01)( 0.2799E-02, 0.1251E-03)( -0.2480E+01, 0.3750E+01)( ( -0.1200E+01, 0.1284E+00)( 0.3223E+00, 0.2504E-01)( 0.6000E+00, 0.3580E-01)( -0.4635E+01, 0.3830E+01)( 0.1611E+01, 0.3047E-01)( 0.2803E-02, 0.1358E-03)( -0.2099E+01, 0.3922E+01)( ( -0.1198E+01, 0.1318E+00)( 0.3225E+00, 0.2574E-01)( 0.6003E+00, 0.3677E-01)( -0.4528E+01, 0.3819E+01)( 0.1611E+01, 0.3128E-01)( 0.2806E-02, 0.1378E-03)( -0.1991E+01, 0.3913E+01)( ( -0.1191E+01, 0.1318E+00)( 0.3238E+00, 0.2601E-01)( 0.6023E+00, 0.3697E-01)( -0.4461E+01, 0.3637E+01)( 0.1613E+01, 0.3139E-01)( 0.2811E-02, 0.1360E-03)( -0.1919E+01, 0.3731E+01)( ( -0.1179E+01, 0.1318E+00)( 0.3262E+00, 0.2650E-01)( 0.6058E+00, 0.3734E-01)( -0.4333E+01, 0.3338E+01)( 0.1616E+01, 0.3157E-01)( 0.2820E-02, 0.1331E-03)( -0.1782E+01, 0.3433E+01)( ( -0.1161E+01, 0.1318E+00)( 0.3298E+00, 0.2723E-01)( 0.6108E+00, 0.3789E-01)( -0.4140E+01, 0.2961E+01)( 0.1620E+01, 0.3183E-01)( 0.2834E-02, 0.1298E-03)( -0.1576E+01, 0.3058E+01)( ( -0.1138E+01, 0.1318E+00)( 0.3346E+00, 0.2823E-01)( 0.6176E+00, 0.3863E-01)( -0.3886E+01, 0.2553E+01)( 0.1626E+01, 0.3218E-01)( 0.2853E-02, 0.1270E-03)( -0.1305E+01, 0.2652E+01)( ( -0.1109E+01, 0.1318E+00)( 0.3407E+00, 0.2954E-01)( 0.6260E+00, 0.3958E-01)( -0.3584E+01, 0.2151E+01)( 0.1633E+01, 0.3263E-01)( 0.2877E-02, 0.1252E-03)( -0.9813E+00, 0.2253E+01)( ( -0.1075E+01, 0.1318E+00)( 0.3483E+00, 0.3121E-01)( 0.6361E+00, 0.4077E-01)( -0.3252E+01, 0.1784E+01)( 0.1641E+01, 0.3316E-01)( 0.2906E-02, 0.1251E-03)( -0.6228E+00, 0.1890E+01)( ( -0.1037E+01, 0.1318E+00)( 0.3574E+00, 0.3332E-01)( 0.6481E+00, 0.4222E-01)( -0.2908E+01, 0.1466E+01)( 0.1651E+01, 0.3379E-01)( 0.2940E-02, 0.1269E-03)( -0.2488E+00, 0.1575E+01)( ( -0.9938E+00, 0.1318E+00)( 0.3684E+00, 0.3597E-01)( 0.6620E+00, 0.4399E-01)( -0.2571E+01, 0.1199E+01)( 0.1662E+01, 0.3452E-01)( 0.2980E-02, 0.1310E-03)( 0.1249E+00, 0.1314E+01)( ( -0.9464E+00, 0.1318E+00)( 0.3815E+00, 0.3932E-01)( 0.6780E+00, 0.4612E-01)( -0.2250E+01, 0.9818E+00)( 0.1675E+01, 0.3537E-01)( 0.3027E-02, 0.1375E-03)( 0.4875E+00, 0.1103E+01)( ( -0.8949E+00, 0.1318E+00)( 0.3970E+00, 0.4356E-01)( 0.6963E+00, 0.4870E-01)( -0.1952E+01, 0.8069E+00)( 0.1689E+01, 0.3633E-01)( 0.3080E-02, 0.1467E-03)( 0.8332E+00, 0.9356E+00)( ( -0.8397E+00, 0.1318E+00)( 0.4155E+00, 0.4900E-01)( 0.7170E+00, 0.5181E-01)( -0.1680E+01, 0.6676E+00)( 0.1704E+01, 0.3742E-01)( 0.3142E-02, 0.1587E-03)( 0.1160E+01, 0.8060E+00)( ( -0.7810E+00, 0.1318E+00)( 0.4377E+00, 0.5609E-01)( 0.7405E+00, 0.5558E-01)( -0.1434E+01, 0.5572E+00)( 0.1721E+01, 0.3865E-01)( 0.3214E-02, 0.1739E-03)( 0.1468E+01, 0.7077E+00)( ( -0.7193E+00, 0.1318E+00)( 0.4643E+00, 0.6552E-01)( 0.7671E+00, 0.6020E-01)( -0.1213E+01, 0.4697E+00)( 0.1739E+01, 0.4003E-01)( 0.3298E-02, 0.1927E-03)( 0.1761E+01, 0.6357E+00)( ( -0.6548E+00, 0.1318E+00)( 0.4966E+00, 0.7841E-01)( 0.7971E+00, 0.6592E-01)( -0.1014E+01, 0.4005E+00)( 0.1759E+01, 0.4159E-01)( 0.3396E-02, 0.2151E-03)( 0.2042E+01, 0.5867E+00)( ( -0.5880E+00, 0.1318E+00)( 0.5363E+00, 0.9662E-01)( 0.8312E+00, 0.7314E-01)( -0.8360E+00, 0.3457E+00)( 0.1781E+01, 0.4336E-01)( 0.3511E-02, 0.2408E-03)( 0.2316E+01, 0.5591E+00)( ( -0.5194E+00, 0.1318E+00)( 0.5856E+00, 0.1236E+00)( 0.8701E+00, 0.8247E-01)( -0.6751E+00, 0.3024E+00)( 0.1804E+01, 0.4537E-01)( 0.3648E-02, 0.2674E-03)( 0.2588E+01, 0.5540E+00)( ( -0.4492E+00, 0.1318E+00)( 0.6468E+00, 0.1657E+00)( 0.9145E+00, 0.9498E-01)( -0.5295E+00, 0.2684E+00)( 0.1828E+01, 0.4770E-01)( 0.3816E-02, 0.2869E-03)( 0.2864E+01, 0.5770E+00)( ( -0.3779E+00, 0.1318E+00)( 0.7207E+00, 0.2359E+00)( 0.9653E+00, 0.1127E+00)( -0.3968E+00, 0.2423E+00)( 0.1854E+01, 0.5049E-01)( 0.4044E-02, 0.2792E-03)( 0.3148E+01, 0.6417E+00)( ( -0.3060E+00, 0.1318E+00)( 0.7951E+00, 0.3573E+00)( 0.1022E+01, 0.1392E+00)( -0.2752E+00, 0.2233E+00)( 0.1882E+01, 0.5399E-01)( 0.4440E-02, 0.2231E-03)( 0.3429E+01, 0.7740E+00)( ( -0.2339E+00, 0.1318E+00)( 0.8215E+00, 0.5399E+00)( 0.1080E+01, 0.1793E+00)( -0.1641E+00, 0.2115E+00)( 0.1911E+01, 0.5851E-01)( 0.5280E-02, 0.3183E-03)( 0.3653E+01, 0.9895E+00)( ( -0.1620E+00, 0.1318E+00)( 0.7651E+00, 0.7197E+00)( 0.1127E+01, 0.2284E+00)( -0.6515E-01, 0.2061E+00)( 0.1939E+01, 0.6366E-01)( 0.6353E-02, 0.1373E-02)( 0.3772E+01, 0.1219E+01)( ( -0.9077E-01, 0.1318E+00)( 0.7025E+00, 0.8711E+00)( 0.1165E+01, 0.2633E+00)( 0.2062E-01, 0.2006E+00)( 0.1968E+01, 0.6768E-01)( 0.6169E-02, 0.3198E-02)( 0.3862E+01, 0.1406E+01)( ( -0.2059E-01, 0.1318E+00)( 0.6123E+00, 0.1118E+01)( 0.1228E+01, 0.2820E+00)( 0.1022E+00, 0.1906E+00)( 0.1998E+01, 0.7026E-01)( 0.5055E-02, 0.3933E-02)( 0.3946E+01, 0.1665E+01)( ( 0.4808E-01, 0.1318E+00)( 0.2517E+00, 0.1378E+01)( 0.1325E+01, 0.3182E+00)( 0.1842E+00, 0.1828E+00)( 0.2031E+01, 0.7345E-01)( 0.4389E-02, 0.3995E-02)( 0.3797E+01, 0.1957E+01)( ( 0.1148E+00, 0.1318E+00)( -0.2443E+00, 0.1278E+01)( 0.1444E+01, 0.3845E+00)( 0.2641E+00, 0.1789E+00)( 0.2065E+01, 0.7726E-01)( 0.4153E-02, 0.3800E-02)( 0.3533E+01, 0.1923E+01)( ( 0.1793E+00, 0.1318E+00)( -0.4879E+00, 0.9414E+00)( 0.1583E+01, 0.4945E+00)( 0.3427E+00, 0.1793E+00)( 0.2100E+01, 0.8149E-01)( 0.4637E-02, 0.3814E-02)( 0.3543E+01, 0.1701E+01)( ( 0.2410E+00, 0.1318E+00)( -0.5015E+00, 0.6483E+00)( 0.1724E+01, 0.6755E+00)( 0.4195E+00, 0.1859E+00)( 0.2137E+01, 0.8695E-01)( 0.5387E-02, 0.4679E-02)( 0.3785E+01, 0.1601E+01)( ( 0.2997E+00, 0.1318E+00)( -0.4257E+00, 0.4692E+00)( 0.1818E+01, 0.9456E+00)( 0.4924E+00, 0.1999E+00)( 0.2174E+01, 0.9426E-01)( 0.5697E-02, 0.6456E-02)( 0.4064E+01, 0.1715E+01)( ( 0.3550E+00, 0.1318E+00)( -0.3407E+00, 0.3764E+00)( 0.1795E+01, 0.1267E+01)( 0.5583E+00, 0.2210E+00)( 0.2209E+01, 0.1035E+00)( 0.4885E-02, 0.8731E-02)( 0.4226E+01, 0.1977E+01)( ( 0.4064E+00, 0.1318E+00)( -0.2725E+00, 0.3333E+00)( 0.1640E+01, 0.1549E+01)( 0.6146E+00, 0.2463E+00)( 0.2242E+01, 0.1137E+00)( 0.2773E-02, 0.1051E-01)( 0.4227E+01, 0.2252E+01)( ( 0.4539E+00, 0.1318E+00)( -0.2242E+00, 0.3156E+00)( 0.1413E+01, 0.1723E+01)( 0.6612E+00, 0.2726E+00)( 0.2272E+01, 0.1236E+00)( 0.2107E-03, 0.1105E-01)( 0.4123E+01, 0.2446E+01)( ( 0.4969E+00, 0.1318E+00)( -0.1919E+00, 0.3105E+00)( 0.1190E+01, 0.1786E+01)( 0.6992E+00, 0.2979E+00)( 0.2300E+01, 0.1322E+00)( -0.1871E-02, 0.1075E-01)( 0.3995E+01, 0.2538E+01)( ( 0.5354E+00, 0.1318E+00)( -0.1718E+00, 0.3124E+00)( 0.1017E+01, 0.1774E+01)( 0.7288E+00, 0.3206E+00)( 0.2325E+01, 0.1394E+00)( -0.3443E-02, 0.1035E-01)( 0.3895E+01, 0.2556E+01)( ( 0.5690E+00, 0.1318E+00)( -0.1624E+00, 0.3178E+00)( 0.9086E+00, 0.1727E+01)( 0.7514E+00, 0.3389E+00)( 0.2347E+01, 0.1454E+00)( -0.4877E-02, 0.1002E-01)( 0.3840E+01, 0.2539E+01)( ( 0.5976E+00, 0.1318E+00)( -0.1617E+00, 0.3231E+00)( 0.8560E+00, 0.1680E+01)( 0.7686E+00, 0.3520E+00)( 0.2368E+01, 0.1503E+00)( -0.6297E-02, 0.9623E-02)( 0.3824E+01, 0.2515E+01)( ( 0.6209E+00, 0.1318E+00)( -0.1664E+00, 0.3257E+00)( 0.8396E+00, 0.1647E+01)( 0.7824E+00, 0.3604E+00)( 0.2385E+01, 0.1542E+00)( -0.7593E-02, 0.9093E-02)( 0.3833E+01, 0.2497E+01)( ( 0.6389E+00, 0.1318E+00)( -0.1728E+00, 0.3255E+00)( 0.8411E+00, 0.1633E+01)( 0.7935E+00, 0.3652E+00)( 0.2399E+01, 0.1573E+00)( -0.8637E-02, 0.8500E-02)( 0.3852E+01, 0.2489E+01)( ( 0.6514E+00, 0.1318E+00)( -0.1782E+00, 0.3236E+00)( 0.8477E+00, 0.1629E+01)( 0.8017E+00, 0.3677E+00)( 0.2409E+01, 0.1596E+00)( -0.9361E-02, 0.7978E-02)( 0.3871E+01, 0.2488E+01)( ( 0.6584E+00, 0.1318E+00)( -0.1814E+00, 0.3220E+00)( 0.8529E+00, 0.1631E+01)( 0.8066E+00, 0.3689E+00)( 0.2415E+01, 0.1608E+00)( -0.9756E-02, 0.7647E-02)( 0.3883E+01, 0.2490E+01)( ( 0.6635E+00, 0.1318E+00)( -0.1838E+00, 0.3205E+00)( 0.8571E+00, 0.1633E+01)( 0.8103E+00, 0.3696E+00)( 0.2419E+01, 0.1618E+00)( -0.1004E-01, 0.7390E-02)( 0.3892E+01, 0.2492E+01)( ( 0.6771E+00, 0.1318E+00)( -0.1902E+00, 0.3151E+00)( 0.8699E+00, 0.1646E+01)( 0.8210E+00, 0.3714E+00)( 0.2430E+01, 0.1644E+00)( -0.1076E-01, 0.6619E-02)( 0.3920E+01, 0.2503E+01)( ( 0.6984E+00, 0.1318E+00)( -0.1991E+00, 0.3033E+00)( 0.8889E+00, 0.1686E+01)( 0.8400E+00, 0.3738E+00)( 0.2448E+01, 0.1688E+00)( -0.1176E-01, 0.5230E-02)( 0.3966E+01, 0.2537E+01)( ( 0.7223E+00, 0.1318E+00)( -0.2057E+00, 0.2863E+00)( 0.8988E+00, 0.1760E+01)( 0.8648E+00, 0.3772E+00)( 0.2470E+01, 0.1745E+00)( -0.1262E-01, 0.3456E-02)( 0.4015E+01, 0.2601E+01)( ( 0.7425E+00, 0.1318E+00)( -0.2079E+00, 0.2703E+00)( 0.8875E+00, 0.1843E+01)( 0.8884E+00, 0.3818E+00)( 0.2488E+01, 0.1800E+00)( -0.1312E-01, 0.1833E-02)( 0.4043E+01, 0.2677E+01)( ( 0.7574E+00, 0.1318E+00)( -0.2077E+00, 0.2586E+00)( 0.8632E+00, 0.1913E+01)( 0.9069E+00, 0.3866E+00)( 0.2502E+01, 0.1844E+00)( -0.1337E-01, 0.5967E-03)( 0.4051E+01, 0.2743E+01)( ( 0.7499E+00, 0.1224E+00)( -0.2157E+00, 0.2643E+00)( 0.9244E+00, 0.1891E+01)( 0.9003E+00, 0.3721E+00)( 0.2498E+01, 0.1732E+00)( -0.1406E-01, 0.1383E-02)( 0.4093E+01, 0.2702E+01)( ( 0.7499E+00, 0.1035E+00)( -0.2334E+00, 0.2631E+00)( 0.1041E+01, 0.1912E+01)( 0.9050E+00, 0.3464E+00)( 0.2504E+01, 0.1549E+00)( -0.1580E-01, 0.1722E-02)( 0.4201E+01, 0.2678E+01)( ( 0.7499E+00, 0.8470E-01)( -0.2550E+00, 0.2598E+00)( 0.1199E+01, 0.1916E+01)( 0.9084E+00, 0.3172E+00)( 0.2509E+01, 0.1358E+00)( -0.1774E-01, 0.2048E-02)( 0.4344E+01, 0.2631E+01)( ( 0.7499E+00, 0.6588E-01)( -0.2819E+00, 0.2519E+00)( 0.1417E+01, 0.1892E+01)( 0.9105E+00, 0.2829E+00)( 0.2514E+01, 0.1153E+00)( -0.1991E-01, 0.2274E-02)( 0.4540E+01, 0.2544E+01)( ( 0.7499E+00, 0.4706E-01)( -0.3157E+00, 0.2339E+00)( 0.1726E+01, 0.1811E+01)( 0.9124E+00, 0.2401E+00)( 0.2520E+01, 0.9296E-01)( -0.2233E-01, 0.2234E-02)( 0.4820E+01, 0.2380E+01)( ( 0.7499E+00, 0.2823E-01)( -0.3571E+00, 0.1940E+00)( 0.2176E+01, 0.1616E+01)( 0.9170E+00, 0.1827E+00)( 0.2527E+01, 0.6723E-01)( -0.2499E-01, 0.1608E-02)( 0.5237E+01, 0.2062E+01)( ( 0.7499E+00, 0.9412E-02)( -0.4029E+00, 0.1041E+00)( 0.2907E+01, 0.1181E+01)( 0.9351E+00, 0.9598E-01)( 0.2538E+01, 0.3508E-01)( -0.2791E-01, -0.6633E-03)( 0.5949E+01, 0.1415E+01)( #Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kk # I1 : 28 # ISPIN : 1 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( -0.3204E+00, -0.3715E-03)( -0.7418E+00, -0.6717E-03)( -0.9696E+00, -0.6454E-03)( -0.1095E+01, -0.5307E-03)( 0.2512E-01, 0.2352E-03)( -0.3102E+01, -0.1984E-02)( ( -0.1200E+01, 0.1703E-01)( -0.3204E+00, -0.1885E-02)( -0.7418E+00, -0.3407E-02)( -0.9697E+00, -0.3273E-02)( -0.1095E+01, -0.2691E-02)( 0.2516E-01, 0.1190E-02)( -0.3102E+01, -0.1007E-01)( ( -0.1200E+01, 0.3914E-01)( -0.3204E+00, -0.4316E-02)( -0.7419E+00, -0.7791E-02)( -0.9698E+00, -0.7477E-02)( -0.1095E+01, -0.6143E-02)( 0.2533E-01, 0.2692E-02)( -0.3102E+01, -0.2304E-01)( ( -0.1200E+01, 0.6588E-01)( -0.3204E+00, -0.7206E-02)( -0.7420E+00, -0.1298E-01)( -0.9701E+00, -0.1243E-01)( -0.1095E+01, -0.1020E-01)( 0.2567E-01, 0.4384E-02)( -0.3102E+01, -0.3842E-01)( ( -0.1200E+01, 0.9262E-01)( -0.3204E+00, -0.1003E-01)( -0.7422E+00, -0.1800E-01)( -0.9704E+00, -0.1719E-01)( -0.1096E+01, -0.1409E-01)( 0.2607E-01, 0.5908E-02)( -0.3103E+01, -0.5341E-01)( ( -0.1200E+01, 0.1147E+00)( -0.3203E+00, -0.1231E-01)( -0.7422E+00, -0.2204E-01)( -0.9706E+00, -0.2101E-01)( -0.1096E+01, -0.1719E-01)( 0.2640E-01, 0.7044E-02)( -0.3103E+01, -0.6550E-01)( ( -0.1200E+01, 0.1284E+00)( -0.3202E+00, -0.1370E-01)( -0.7422E+00, -0.2449E-01)( -0.9707E+00, -0.2331E-01)( -0.1096E+01, -0.1906E-01)( 0.2660E-01, 0.7696E-02)( -0.3103E+01, -0.7286E-01)( ( -0.1198E+01, 0.1318E+00)( -0.3203E+00, -0.1405E-01)( -0.7425E+00, -0.2509E-01)( -0.9710E+00, -0.2386E-01)( -0.1097E+01, -0.1949E-01)( 0.2672E-01, 0.7828E-02)( -0.3104E+01, -0.7466E-01)( ( -0.1191E+01, 0.1318E+00)( -0.3210E+00, -0.1410E-01)( -0.7437E+00, -0.2511E-01)( -0.9722E+00, -0.2382E-01)( -0.1097E+01, -0.1942E-01)( 0.2704E-01, 0.7739E-02)( -0.3107E+01, -0.7471E-01)( ( -0.1179E+01, 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-0.2729E-01)( -0.9993E+00, -0.2453E-01)( -0.1119E+01, -0.1918E-01)( 0.3467E-01, 0.7285E-02)( -0.3195E+01, -0.7984E-01)( ( -0.9938E+00, 0.1318E+00)( -0.3434E+00, -0.1695E-01)( -0.7821E+00, -0.2831E-01)( -0.1007E+01, -0.2508E-01)( -0.1125E+01, -0.1939E-01)( 0.3695E-01, 0.7508E-02)( -0.3221E+01, -0.8223E-01)( ( -0.9464E+00, 0.1318E+00)( -0.3495E+00, -0.1800E-01)( -0.7923E+00, -0.2963E-01)( -0.1016E+01, -0.2582E-01)( -0.1132E+01, -0.1970E-01)( 0.3958E-01, 0.7886E-02)( -0.3251E+01, -0.8526E-01)( ( -0.8949E+00, 0.1318E+00)( -0.3566E+00, -0.1932E-01)( -0.8040E+00, -0.3129E-01)( -0.1026E+01, -0.2677E-01)( -0.1140E+01, -0.2013E-01)( 0.4262E-01, 0.8456E-02)( -0.3284E+01, -0.8906E-01)( ( -0.8397E+00, 0.1318E+00)( -0.3648E+00, -0.2100E-01)( -0.8172E+00, -0.3340E-01)( -0.1038E+01, -0.2796E-01)( -0.1148E+01, -0.2068E-01)( 0.4614E-01, 0.9269E-02)( -0.3322E+01, -0.9377E-01)( ( -0.7810E+00, 0.1318E+00)( -0.3743E+00, -0.2317E-01)( -0.8323E+00, -0.3605E-01)( -0.1050E+01, -0.2944E-01)( -0.1158E+01, -0.2136E-01)( 0.5026E-01, 0.1040E-01)( -0.3364E+01, -0.9963E-01)( ( -0.7193E+00, 0.1318E+00)( -0.3852E+00, -0.2602E-01)( -0.8494E+00, -0.3946E-01)( -0.1064E+01, -0.3130E-01)( -0.1168E+01, -0.2221E-01)( 0.5514E-01, 0.1199E-01)( -0.3412E+01, -0.1070E+00)( ( -0.6548E+00, 0.1318E+00)( -0.3981E+00, -0.2986E-01)( -0.8690E+00, -0.4391E-01)( -0.1080E+01, -0.3364E-01)( -0.1179E+01, -0.2326E-01)( 0.6100E-01, 0.1424E-01)( -0.3465E+01, -0.1164E+00)( ( -0.5880E+00, 0.1318E+00)( -0.4132E+00, -0.3527E-01)( -0.8915E+00, -0.4991E-01)( -0.1097E+01, -0.3666E-01)( -0.1191E+01, -0.2458E-01)( 0.6813E-01, 0.1753E-01)( -0.3524E+01, -0.1289E+00)( ( -0.5194E+00, 0.1318E+00)( -0.4311E+00, -0.4330E-01)( -0.9175E+00, -0.5835E-01)( -0.1116E+01, -0.4069E-01)( -0.1204E+01, -0.2628E-01)( 0.7694E-01, 0.2252E-01)( -0.3592E+01, -0.1461E+00)( ( -0.4492E+00, 0.1318E+00)( -0.4523E+00, -0.5605E-01)( -0.9478E+00, -0.7091E-01)( -0.1138E+01, -0.4634E-01)( -0.1218E+01, -0.2859E-01)( 0.8785E-01, 0.3056E-01)( -0.3668E+01, -0.1713E+00)( ( -0.3779E+00, 0.1318E+00)( -0.4762E+00, -0.7790E-01)( -0.9829E+00, -0.9101E-01)( -0.1162E+01, -0.5480E-01)( -0.1233E+01, -0.3194E-01)( 0.1009E+00, 0.4439E-01)( -0.3753E+01, -0.2113E+00)( ( -0.3060E+00, 0.1318E+00)( -0.4958E+00, -0.1162E+00)( -0.1021E+01, -0.1254E+00)( -0.1188E+01, -0.6835E-01)( -0.1249E+01, -0.3715E-01)( 0.1133E+00, 0.6918E-01)( -0.3840E+01, -0.2779E+00)( ( -0.2339E+00, 0.1318E+00)( -0.4890E+00, -0.1686E+00)( -0.1049E+01, -0.1831E+00)( -0.1213E+01, -0.8953E-01)( -0.1264E+01, -0.4500E-01)( 0.1132E+00, 0.1089E+00)( -0.3901E+01, -0.3773E+00)( ( -0.1620E+00, 0.1318E+00)( -0.4468E+00, -0.1955E+00)( -0.1036E+01, -0.2525E+00)( -0.1228E+01, -0.1155E+00)( -0.1276E+01, -0.5369E-01)( 0.8261E-01, 0.1485E+00)( -0.3904E+01, -0.4686E+00)( ( -0.9077E-01, 0.1318E+00)( -0.4168E+00, -0.1769E+00)( -0.9857E+00, -0.2780E+00)( -0.1234E+01, -0.1345E+00)( -0.1285E+01, -0.5832E-01)( 0.3319E-01, 0.1541E+00)( -0.3888E+01, -0.4935E+00)( ( -0.2059E-01, 0.1318E+00)( -0.4257E+00, -0.1522E+00)( -0.9675E+00, -0.2565E+00)( -0.1245E+01, -0.1474E+00)( -0.1298E+01, -0.5992E-01)( 0.7739E-02, 0.1326E+00)( -0.3928E+01, -0.4834E+00)( ( 0.4808E-01, 0.1318E+00)( -0.4513E+00, -0.1455E+00)( -0.9806E+00, -0.2436E+00)( -0.1252E+01, -0.1633E+00)( -0.1313E+01, -0.6397E-01)( -0.1201E-03, 0.1189E+00)( -0.3997E+01, -0.4975E+00)( ( 0.1148E+00, 0.1318E+00)( -0.4827E+00, -0.1495E+00)( -0.1004E+01, -0.2333E+00)( -0.1255E+01, -0.1647E+00)( -0.1327E+01, -0.6753E-01)( -0.5970E-02, 0.1056E+00)( -0.4075E+01, -0.5095E+00)( ( 0.1793E+00, 0.1318E+00)( -0.5231E+00, -0.1689E+00)( -0.1049E+01, -0.2308E+00)( -0.1276E+01, -0.1573E+00)( -0.1344E+01, -0.6939E-01)( -0.1087E-02, 0.9174E-01)( -0.4194E+01, -0.5346E+00)( ( 0.2410E+00, 0.1318E+00)( -0.5626E+00, -0.2145E+00)( -0.1109E+01, -0.2534E+00)( -0.1314E+01, -0.1611E+00)( -0.1365E+01, -0.7301E-01)( 0.1311E-01, 0.8720E-01)( -0.4337E+01, -0.6148E+00)( ( 0.2997E+00, 0.1318E+00)( -0.5795E+00, -0.2870E+00)( -0.1164E+01, -0.3090E+00)( -0.1354E+01, 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-0.1625E+00)( -0.1106E+00, 0.1510E+00)( -0.4510E+01, -0.1117E+01)( ( 0.7499E+00, 0.4706E-01)( -0.4544E+00, -0.2417E+00)( -0.1052E+01, -0.4545E+00)( -0.1456E+01, -0.3136E+00)( -0.1514E+01, -0.1486E+00)( -0.1097E+00, 0.1379E+00)( -0.4587E+01, -0.1021E+01)( ( 0.7499E+00, 0.2823E-01)( -0.4753E+00, -0.1935E+00)( -0.1107E+01, -0.4016E+00)( -0.1495E+01, -0.2531E+00)( -0.1529E+01, -0.1257E+00)( -0.1066E+00, 0.1097E+00)( -0.4712E+01, -0.8640E+00)( ( 0.7499E+00, 0.9412E-02)( -0.5093E+00, -0.1014E+00)( -0.1246E+01, -0.3150E+00)( -0.1555E+01, -0.1329E+00)( -0.1558E+01, -0.8447E-01)( -0.1012E+00, 0.5131E-01)( -0.4970E+01, -0.5825E+00)( #Vac0 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kk # I1 : 28 # ISPIN : 2 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( 0.3204E+00, 0.3715E-03)( 0.7418E+00, 0.6717E-03)( 0.9696E+00, 0.6454E-03)( 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0.6588E-01)( 0.4411E+00, 0.2720E+00)( 0.1024E+01, 0.4867E+00)( 0.1431E+01, 0.3471E+00)( 0.1504E+01, 0.1625E+00)( 0.1106E+00, -0.1510E+00)( 0.4510E+01, 0.1117E+01)( ( 0.7499E+00, 0.4706E-01)( 0.4544E+00, 0.2417E+00)( 0.1052E+01, 0.4545E+00)( 0.1456E+01, 0.3136E+00)( 0.1514E+01, 0.1486E+00)( 0.1097E+00, -0.1379E+00)( 0.4587E+01, 0.1021E+01)( ( 0.7499E+00, 0.2823E-01)( 0.4753E+00, 0.1935E+00)( 0.1107E+01, 0.4016E+00)( 0.1495E+01, 0.2531E+00)( 0.1529E+01, 0.1257E+00)( 0.1066E+00, -0.1097E+00)( 0.4712E+01, 0.8640E+00)( ( 0.7499E+00, 0.9412E-02)( 0.5093E+00, 0.1014E+00)( 0.1246E+01, 0.3150E+00)( 0.1555E+01, 0.1329E+00)( 0.1558E+01, 0.8447E-01)( 0.1012E+00, -0.5131E-01)( 0.4970E+01, 0.5825E+00)( #Te52 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kk # I1 : 29 # ISPIN : 1 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( -0.3567E+00, -0.8309E-03)( -0.6422E+00, -0.9899E-03)( 0.1137E+01, -0.9738E-02)( -0.1606E+01, -0.8397E-03)( -0.1059E-01, 0.1752E-04)( -0.1478E+01, -0.1238E-01)( ( -0.1200E+01, 0.1703E-01)( -0.3567E+00, -0.4218E-02)( -0.6422E+00, -0.5026E-02)( 0.1136E+01, -0.4944E-01)( -0.1606E+01, -0.4264E-02)( -0.1058E-01, 0.8862E-04)( -0.1479E+01, -0.6286E-01)( ( -0.1200E+01, 0.3914E-01)( -0.3564E+00, -0.9683E-02)( -0.6421E+00, -0.1154E-01)( 0.1132E+01, -0.1134E+00)( -0.1606E+01, -0.9794E-02)( -0.1057E-01, 0.2000E-03)( -0.1483E+01, -0.1442E+00)( ( -0.1200E+01, 0.6588E-01)( -0.3559E+00, -0.1624E-01)( -0.6418E+00, -0.1938E-01)( 0.1122E+01, -0.1899E+00)( -0.1606E+01, -0.1646E-01)( -0.1053E-01, 0.3243E-03)( -0.1492E+01, -0.2417E+00)( ( -0.1200E+01, 0.9262E-01)( -0.3551E+00, -0.2273E-01)( -0.6414E+00, -0.2717E-01)( 0.1107E+01, -0.2651E+00)( -0.1605E+01, -0.2310E-01)( -0.1049E-01, 0.4345E-03)( -0.1506E+01, -0.3377E+00)( ( -0.1200E+01, 0.1147E+00)( -0.3542E+00, -0.2803E-01)( -0.6409E+00, -0.3356E-01)( 0.1091E+01, 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-0.3522E+01, -0.2906E+01)( ( 0.6771E+00, 0.1318E+00)( 0.1362E+00, -0.1642E+00)( -0.8439E-01, -0.2233E+01)( -0.1086E+01, -0.3157E+00)( -0.2465E+01, -0.1549E+00)( 0.1511E-02, 0.2291E-02)( -0.3498E+01, -0.2866E+01)( ( 0.6984E+00, 0.1318E+00)( 0.1275E+00, -0.1620E+00)( -0.9098E-02, -0.2154E+01)( -0.1112E+01, -0.3320E+00)( -0.2485E+01, -0.1602E+00)( 0.1622E-02, 0.3061E-02)( -0.3478E+01, -0.2805E+01)( ( 0.7223E+00, 0.1318E+00)( 0.1183E+00, -0.1609E+00)( 0.5251E-01, -0.2070E+01)( -0.1142E+01, -0.3535E+00)( -0.2508E+01, -0.1669E+00)( 0.1910E-02, 0.4058E-02)( -0.3477E+01, -0.2747E+01)( ( 0.7425E+00, 0.1318E+00)( 0.1114E+00, -0.1609E+00)( 0.9123E-01, -0.2009E+01)( -0.1167E+01, -0.3745E+00)( -0.2527E+01, -0.1733E+00)( 0.2227E-02, 0.5149E-02)( -0.3489E+01, -0.2713E+01)( ( 0.7574E+00, 0.1318E+00)( 0.1071E+00, -0.1613E+00)( 0.1161E+00, -0.1973E+01)( -0.1183E+01, -0.3912E+00)( -0.2542E+01, -0.1783E+00)( 0.2429E-02, 0.6144E-02)( -0.3500E+01, -0.2697E+01)( ( 0.7499E+00, 0.1224E+00)( 0.1088E+00, -0.1583E+00)( 0.1269E+00, -0.2004E+01)( -0.1186E+01, -0.3718E+00)( -0.2538E+01, -0.1666E+00)( 0.2974E-02, 0.5453E-02)( -0.3485E+01, -0.2695E+01)( ( 0.7499E+00, 0.1035E+00)( 0.1070E+00, -0.1525E+00)( 0.1743E+00, -0.2020E+01)( -0.1209E+01, -0.3487E+00)( -0.2544E+01, -0.1479E+00)( 0.4318E-02, 0.4832E-02)( -0.3467E+01, -0.2665E+01)( ( 0.7499E+00, 0.8470E-01)( 0.1031E+00, -0.1460E+00)( 0.2208E+00, -0.2011E+01)( -0.1234E+01, -0.3234E+00)( -0.2551E+01, -0.1286E+00)( 0.5716E-02, 0.3634E-02)( -0.3456E+01, -0.2605E+01)( ( 0.7499E+00, 0.6588E-01)( 0.9600E-01, -0.1383E+00)( 0.2622E+00, -0.1957E+01)( -0.1265E+01, -0.2949E+00)( -0.2558E+01, -0.1082E+00)( 0.7079E-02, 0.1472E-02)( -0.3457E+01, -0.2497E+01)( ( 0.7499E+00, 0.4706E-01)( 0.8360E-01, -0.1279E+00)( 0.2891E+00, -0.1823E+01)( -0.1302E+01, -0.2613E+00)( -0.2566E+01, -0.8610E-01)( 0.8133E-02, -0.2385E-02)( -0.3487E+01, -0.2301E+01)( ( 0.7499E+00, 0.2823E-01)( 0.6207E-01, -0.1105E+00)( 0.2755E+00, -0.1539E+01)( -0.1353E+01, -0.2185E+00)( -0.2575E+01, -0.6060E-01)( 0.7861E-02, -0.9444E-02)( -0.3583E+01, -0.1938E+01)( ( 0.7499E+00, 0.9412E-02)( 0.2363E-01, -0.7553E-01)( 0.1196E+00, -0.9374E+00)( -0.1441E+01, -0.1626E+00)( -0.2587E+01, -0.2755E-01)( -0.2487E-03, -0.2396E-01)( -0.3885E+01, -0.1227E+01)( #Te52 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kk # I1 : 29 # ISPIN : 2 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( 0.3567E+00, 0.8309E-03)( 0.6422E+00, 0.9899E-03)( -0.1137E+01, 0.9738E-02)( 0.1606E+01, 0.8397E-03)( 0.1059E-01, -0.1752E-04)( 0.1478E+01, 0.1238E-01)( ( -0.1200E+01, 0.1703E-01)( 0.3567E+00, 0.4218E-02)( 0.6422E+00, 0.5026E-02)( -0.1136E+01, 0.4944E-01)( 0.1606E+01, 0.4264E-02)( 0.1058E-01, -0.8862E-04)( 0.1479E+01, 0.6286E-01)( ( -0.1200E+01, 0.3914E-01)( 0.3564E+00, 0.9683E-02)( 0.6421E+00, 0.1154E-01)( -0.1132E+01, 0.1134E+00)( 0.1606E+01, 0.9794E-02)( 0.1057E-01, -0.2000E-03)( 0.1483E+01, 0.1442E+00)( ( -0.1200E+01, 0.6588E-01)( 0.3559E+00, 0.1624E-01)( 0.6418E+00, 0.1938E-01)( -0.1122E+01, 0.1899E+00)( 0.1606E+01, 0.1646E-01)( 0.1053E-01, -0.3243E-03)( 0.1492E+01, 0.2417E+00)( ( -0.1200E+01, 0.9262E-01)( 0.3551E+00, 0.2273E-01)( 0.6414E+00, 0.2717E-01)( -0.1107E+01, 0.2651E+00)( 0.1605E+01, 0.2310E-01)( 0.1049E-01, -0.4345E-03)( 0.1506E+01, 0.3377E+00)( ( -0.1200E+01, 0.1147E+00)( 0.3542E+00, 0.2803E-01)( 0.6409E+00, 0.3356E-01)( -0.1091E+01, 0.3260E+00)( 0.1605E+01, 0.2856E-01)( 0.1045E-01, -0.5156E-03)( 0.1520E+01, 0.4156E+00)( ( -0.1200E+01, 0.1284E+00)( 0.3536E+00, 0.3128E-01)( 0.6405E+00, 0.3749E-01)( -0.1080E+01, 0.3628E+00)( 0.1605E+01, 0.3193E-01)( 0.1043E-01, -0.5618E-03)( 0.1530E+01, 0.4630E+00)( ( -0.1198E+01, 0.1318E+00)( 0.3538E+00, 0.3215E-01)( 0.6409E+00, 0.3850E-01)( -0.1073E+01, 0.3703E+00)( 0.1605E+01, 0.3278E-01)( 0.1042E-01, -0.5701E-03)( 0.1538E+01, 0.4732E+00)( ( -0.1191E+01, 0.1318E+00)( 0.3555E+00, 0.3251E-01)( 0.6429E+00, 0.3871E-01)( -0.1054E+01, 0.3643E+00)( 0.1607E+01, 0.3286E-01)( 0.1040E-01, -0.5595E-03)( 0.1562E+01, 0.4678E+00)( ( -0.1179E+01, 0.1318E+00)( 0.3585E+00, 0.3317E-01)( 0.6465E+00, 0.3909E-01)( -0.1022E+01, 0.3539E+00)( 0.1610E+01, 0.3302E-01)( 0.1036E-01, -0.5419E-03)( 0.1604E+01, 0.4586E+00)( ( -0.1161E+01, 0.1318E+00)( 0.3629E+00, 0.3417E-01)( 0.6518E+00, 0.3967E-01)( -0.9770E+00, 0.3397E+00)( 0.1615E+01, 0.3326E-01)( 0.1030E-01, -0.5196E-03)( 0.1663E+01, 0.4463E+00)( ( -0.1138E+01, 0.1318E+00)( 0.3689E+00, 0.3556E-01)( 0.6588E+00, 0.4046E-01)( -0.9212E+00, 0.3227E+00)( 0.1621E+01, 0.3358E-01)( 0.1022E-01, -0.4952E-03)( 0.1737E+01, 0.4318E+00)( ( -0.1109E+01, 0.1318E+00)( 0.3766E+00, 0.3739E-01)( 0.6676E+00, 0.4148E-01)( -0.8564E+00, 0.3038E+00)( 0.1628E+01, 0.3399E-01)( 0.1013E-01, -0.4709E-03)( 0.1826E+01, 0.4161E+00)( ( -0.1075E+01, 0.1318E+00)( 0.3861E+00, 0.3976E-01)( 0.6782E+00, 0.4278E-01)( -0.7847E+00, 0.2838E+00)( 0.1637E+01, 0.3450E-01)( 0.1002E-01, -0.4485E-03)( 0.1926E+01, 0.4004E+00)( ( -0.1037E+01, 0.1318E+00)( 0.3977E+00, 0.4281E-01)( 0.6908E+00, 0.4438E-01)( -0.7080E+00, 0.2636E+00)( 0.1647E+01, 0.3511E-01)( 0.9901E-02, -0.4289E-03)( 0.2037E+01, 0.3855E+00)( ( -0.9938E+00, 0.1318E+00)( 0.4117E+00, 0.4669E-01)( 0.7054E+00, 0.4634E-01)( -0.6280E+00, 0.2439E+00)( 0.1658E+01, 0.3583E-01)( 0.9770E-02, -0.4127E-03)( 0.2157E+01, 0.3723E+00)( ( -0.9464E+00, 0.1318E+00)( 0.4286E+00, 0.5167E-01)( 0.7223E+00, 0.4872E-01)( -0.5464E+00, 0.2251E+00)( 0.1671E+01, 0.3667E-01)( 0.9629E-02, -0.4004E-03)( 0.2285E+01, 0.3617E+00)( ( -0.8949E+00, 0.1318E+00)( 0.4489E+00, 0.5810E-01)( 0.7416E+00, 0.5158E-01)( -0.4644E+00, 0.2075E+00)( 0.1686E+01, 0.3763E-01)( 0.9479E-02, -0.3924E-03)( 0.2421E+01, 0.3545E+00)( ( -0.8397E+00, 0.1318E+00)( 0.4735E+00, 0.6653E-01)( 0.7636E+00, 0.5504E-01)( -0.3829E+00, 0.1915E+00)( 0.1702E+01, 0.3872E-01)( 0.9320E-02, -0.3896E-03)( 0.2565E+01, 0.3514E+00)( ( -0.7810E+00, 0.1318E+00)( 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0.8077E-02, -0.8028E-03)( 0.3687E+01, 0.5561E+00)( ( -0.3779E+00, 0.1318E+00)( 0.9175E+00, 0.4188E+00)( 0.1031E+01, 0.1186E+00)( 0.1350E+00, 0.1254E+00)( 0.1856E+01, 0.5123E-01)( 0.7815E-02, -0.1198E-02)( 0.3947E+01, 0.7129E+00)( ( -0.3060E+00, 0.1318E+00)( 0.1015E+01, 0.6774E+00)( 0.1093E+01, 0.1433E+00)( 0.2012E+00, 0.1227E+00)( 0.1885E+01, 0.5418E-01)( 0.7733E-02, -0.1956E-02)( 0.4202E+01, 0.9957E+00)( ( -0.2339E+00, 0.1318E+00)( 0.9657E+00, 0.1094E+01)( 0.1161E+01, 0.1780E+00)( 0.2655E+00, 0.1221E+00)( 0.1914E+01, 0.5766E-01)( 0.8414E-02, -0.3012E-02)( 0.4315E+01, 0.1449E+01)( ( -0.1620E+00, 0.1318E+00)( 0.5709E+00, 0.1500E+01)( 0.1232E+01, 0.2203E+00)( 0.3277E+00, 0.1238E+00)( 0.1945E+01, 0.6148E-01)( 0.1014E-01, -0.3294E-02)( 0.4085E+01, 0.1902E+01)( ( -0.9077E-01, 0.1318E+00)( -0.4968E-01, 0.1506E+01)( 0.1312E+01, 0.2679E+00)( 0.3877E+00, 0.1270E+00)( 0.1976E+01, 0.6541E-01)( 0.1164E-01, -0.2187E-02)( 0.3638E+01, 0.1964E+01)( ( -0.2059E-01, 0.1318E+00)( -0.3923E+00, 0.1159E+01)( 0.1406E+01, 0.3335E+00)( 0.4457E+00, 0.1328E+00)( 0.2009E+01, 0.6982E-01)( 0.1223E-01, -0.5816E-03)( 0.3481E+01, 0.1695E+01)( ( 0.4808E-01, 0.1318E+00)( -0.4702E+00, 0.8888E+00)( 0.1498E+01, 0.4199E+00)( 0.4987E+00, 0.1398E+00)( 0.2042E+01, 0.7468E-01)( 0.1207E-01, 0.1140E-02)( 0.3581E+01, 0.1524E+01)( ( 0.1148E+00, 0.1318E+00)( -0.5106E+00, 0.6925E+00)( 0.1601E+01, 0.5089E+00)( 0.5496E+00, 0.1424E+00)( 0.2076E+01, 0.7868E-01)( 0.1096E-01, 0.2458E-02)( 0.3727E+01, 0.1425E+01)( ( 0.1793E+00, 0.1318E+00)( -0.5014E+00, 0.5106E+00)( 0.1743E+01, 0.6286E+00)( 0.6049E+00, 0.1440E+00)( 0.2112E+01, 0.8231E-01)( 0.9704E-02, 0.2661E-02)( 0.3968E+01, 0.1368E+01)( ( 0.2410E+00, 0.1318E+00)( -0.4436E+00, 0.3738E+00)( 0.1909E+01, 0.8314E+00)( 0.6634E+00, 0.1502E+00)( 0.2148E+01, 0.8679E-01)( 0.9316E-02, 0.2321E-02)( 0.4287E+01, 0.1445E+01)( ( 0.2997E+00, 0.1318E+00)( -0.3712E+00, 0.2910E+00)( 0.2037E+01, 0.1151E+01)( 0.7212E+00, 0.1628E+00)( 0.2186E+01, 0.9268E-01)( 0.9830E-02, 0.2523E-02)( 0.4583E+01, 0.1700E+01)( ( 0.3550E+00, 0.1318E+00)( -0.3077E+00, 0.2476E+00)( 0.2037E+01, 0.1559E+01)( 0.7744E+00, 0.1808E+00)( 0.2222E+01, 0.9988E-01)( 0.1039E-01, 0.4188E-02)( 0.4736E+01, 0.2091E+01)( ( 0.4064E+00, 0.1318E+00)( -0.2607E+00, 0.2264E+00)( 0.1871E+01, 0.1952E+01)( 0.8211E+00, 0.2009E+00)( 0.2257E+01, 0.1078E+00)( 0.9102E-02, 0.7035E-02)( 0.4697E+01, 0.2494E+01)( ( 0.4539E+00, 0.1318E+00)( -0.2291E+00, 0.2149E+00)( 0.1590E+01, 0.2243E+01)( 0.8617E+00, 0.2200E+00)( 0.2289E+01, 0.1155E+00)( 0.5396E-02, 0.8571E-02)( 0.4518E+01, 0.2802E+01)( ( 0.4969E+00, 0.1318E+00)( -0.2081E+00, 0.2056E+00)( 0.1277E+01, 0.2412E+01)( 0.8983E+00, 0.2366E+00)( 0.2320E+01, 0.1225E+00)( 0.1634E-02, 0.7418E-02)( 0.4288E+01, 0.2984E+01)( ( 0.5354E+00, 0.1318E+00)( -0.1926E+00, 0.1965E+00)( 0.9819E+00, 0.2485E+01)( 0.9320E+00, 0.2506E+00)( 0.2348E+01, 0.1288E+00)( -0.4895E-03, 0.5061E-02)( 0.4069E+01, 0.3066E+01)( ( 0.5690E+00, 0.1318E+00)( -0.1799E+00, 0.1878E+00)( 0.7298E+00, 0.2492E+01)( 0.9636E+00, 0.2628E+00)( 0.2373E+01, 0.1342E+00)( -0.1343E-02, 0.2888E-02)( 0.3886E+01, 0.3080E+01)( ( 0.5976E+00, 0.1318E+00)( -0.1689E+00, 0.1804E+00)( 0.5281E+00, 0.2462E+01)( 0.9927E+00, 0.2737E+00)( 0.2396E+01, 0.1390E+00)( -0.1603E-02, 0.1218E-02)( 0.3747E+01, 0.3056E+01)( ( 0.6209E+00, 0.1318E+00)( -0.1597E+00, 0.1747E+00)( 0.3763E+00, 0.2414E+01)( 0.1018E+01, 0.2838E+00)( 0.2416E+01, 0.1432E+00)( -0.1623E-02, 0.1184E-04)( 0.3649E+01, 0.3016E+01)( ( 0.6389E+00, 0.1318E+00)( -0.1523E+00, 0.1707E+00)( 0.2700E+00, 0.2365E+01)( 0.1039E+01, 0.2925E+00)( 0.2431E+01, 0.1467E+00)( -0.1575E-02, -0.8113E-03)( 0.3586E+01, 0.2974E+01)( ( 0.6514E+00, 0.1318E+00)( -0.1471E+00, 0.1683E+00)( 0.2026E+00, 0.2325E+01)( 0.1054E+01, 0.2994E+00)( 0.2442E+01, 0.1492E+00)( -0.1534E-02, -0.1330E-02)( 0.3550E+01, 0.2941E+01)( ( 0.6584E+00, 0.1318E+00)( -0.1441E+00, 0.1670E+00)( 0.1677E+00, 0.2301E+01)( 0.1062E+01, 0.3035E+00)( 0.2448E+01, 0.1507E+00)( -0.1517E-02, -0.1603E-02)( 0.3533E+01, 0.2921E+01)( ( 0.6635E+00, 0.1318E+00)( -0.1420E+00, 0.1662E+00)( 0.1437E+00, 0.2284E+01)( 0.1069E+01, 0.3066E+00)( 0.2453E+01, 0.1518E+00)( -0.1508E-02, -0.1793E-02)( 0.3522E+01, 0.2906E+01)( ( 0.6771E+00, 0.1318E+00)( -0.1362E+00, 0.1642E+00)( 0.8439E-01, 0.2233E+01)( 0.1086E+01, 0.3157E+00)( 0.2465E+01, 0.1549E+00)( -0.1511E-02, -0.2291E-02)( 0.3498E+01, 0.2866E+01)( ( 0.6984E+00, 0.1318E+00)( -0.1275E+00, 0.1620E+00)( 0.9098E-02, 0.2154E+01)( 0.1112E+01, 0.3320E+00)( 0.2485E+01, 0.1602E+00)( -0.1622E-02, -0.3061E-02)( 0.3478E+01, 0.2805E+01)( ( 0.7223E+00, 0.1318E+00)( -0.1183E+00, 0.1609E+00)( -0.5251E-01, 0.2070E+01)( 0.1142E+01, 0.3535E+00)( 0.2508E+01, 0.1669E+00)( -0.1910E-02, -0.4058E-02)( 0.3477E+01, 0.2747E+01)( ( 0.7425E+00, 0.1318E+00)( -0.1114E+00, 0.1609E+00)( -0.9123E-01, 0.2009E+01)( 0.1167E+01, 0.3745E+00)( 0.2527E+01, 0.1733E+00)( -0.2227E-02, -0.5149E-02)( 0.3489E+01, 0.2713E+01)( ( 0.7574E+00, 0.1318E+00)( -0.1071E+00, 0.1613E+00)( -0.1161E+00, 0.1973E+01)( 0.1183E+01, 0.3912E+00)( 0.2542E+01, 0.1783E+00)( -0.2429E-02, -0.6144E-02)( 0.3500E+01, 0.2697E+01)( ( 0.7499E+00, 0.1224E+00)( -0.1088E+00, 0.1583E+00)( -0.1269E+00, 0.2004E+01)( 0.1186E+01, 0.3718E+00)( 0.2538E+01, 0.1666E+00)( -0.2974E-02, -0.5453E-02)( 0.3485E+01, 0.2695E+01)( ( 0.7499E+00, 0.1035E+00)( -0.1070E+00, 0.1525E+00)( -0.1743E+00, 0.2020E+01)( 0.1209E+01, 0.3487E+00)( 0.2544E+01, 0.1479E+00)( -0.4318E-02, -0.4832E-02)( 0.3467E+01, 0.2665E+01)( ( 0.7499E+00, 0.8470E-01)( -0.1031E+00, 0.1460E+00)( -0.2208E+00, 0.2011E+01)( 0.1234E+01, 0.3234E+00)( 0.2551E+01, 0.1286E+00)( -0.5716E-02, -0.3634E-02)( 0.3456E+01, 0.2605E+01)( ( 0.7499E+00, 0.6588E-01)( -0.9600E-01, 0.1383E+00)( -0.2622E+00, 0.1957E+01)( 0.1265E+01, 0.2949E+00)( 0.2558E+01, 0.1082E+00)( -0.7079E-02, -0.1472E-02)( 0.3457E+01, 0.2497E+01)( ( 0.7499E+00, 0.4706E-01)( -0.8360E-01, 0.1279E+00)( -0.2891E+00, 0.1823E+01)( 0.1302E+01, 0.2613E+00)( 0.2566E+01, 0.8610E-01)( -0.8133E-02, 0.2385E-02)( 0.3487E+01, 0.2301E+01)( ( 0.7499E+00, 0.2823E-01)( -0.6207E-01, 0.1105E+00)( -0.2755E+00, 0.1539E+01)( 0.1353E+01, 0.2185E+00)( 0.2575E+01, 0.6060E-01)( -0.7861E-02, 0.9444E-02)( 0.3583E+01, 0.1938E+01)( ( 0.7499E+00, 0.9412E-02)( -0.2363E-01, 0.7553E-01)( -0.1196E+00, 0.9374E+00)( 0.1441E+01, 0.1626E+00)( 0.2587E+01, 0.2755E-01)( 0.2487E-03, 0.2396E-01)( 0.3885E+01, 0.1227E+01)( #Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kk # I1 : 30 # ISPIN : 1 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( -0.3203E+00, -0.2906E-03)( -0.7575E+00, -0.5231E-03)( -0.1009E+01, -0.5061E-03)( -0.1154E+01, -0.4185E-03)( 0.4707E-02, 0.2276E-04)( -0.3236E+01, -0.1716E-02)( ( -0.1200E+01, 0.1703E-01)( -0.3203E+00, -0.1476E-02)( -0.7575E+00, -0.2656E-02)( -0.1009E+01, -0.2570E-02)( -0.1154E+01, -0.2125E-02)( 0.4706E-02, 0.1156E-03)( -0.3236E+01, -0.8712E-02)( ( -0.1200E+01, 0.3914E-01)( -0.3203E+00, -0.3390E-02)( -0.7574E+00, -0.6103E-02)( -0.1009E+01, -0.5906E-02)( -0.1154E+01, -0.4883E-02)( 0.4700E-02, 0.2658E-03)( -0.3235E+01, -0.2002E-01)( ( -0.1200E+01, 0.6588E-01)( -0.3202E+00, -0.5700E-02)( -0.7572E+00, -0.1026E-01)( -0.1008E+01, -0.9931E-02)( -0.1154E+01, -0.8213E-02)( 0.4686E-02, 0.4478E-03)( -0.3235E+01, -0.3366E-01)( ( -0.1200E+01, 0.9262E-01)( -0.3200E+00, -0.8000E-02)( -0.7570E+00, -0.1441E-01)( -0.1008E+01, -0.1394E-01)( -0.1154E+01, -0.1154E-01)( 0.4666E-02, 0.6296E-03)( -0.3234E+01, -0.4726E-01)( ( -0.1200E+01, 0.1147E+00)( -0.3199E+00, -0.9895E-02)( -0.7568E+00, -0.1782E-01)( -0.1008E+01, -0.1725E-01)( -0.1154E+01, -0.1428E-01)( 0.4646E-02, 0.7795E-03)( -0.3234E+01, -0.5847E-01)( ( -0.1200E+01, 0.1284E+00)( -0.3197E+00, -0.1106E-01)( -0.7566E+00, -0.1992E-01)( -0.1008E+01, -0.1930E-01)( -0.1153E+01, -0.1597E-01)( 0.4631E-02, 0.8717E-03)( -0.3233E+01, -0.6538E-01)( ( -0.1198E+01, 0.1318E+00)( -0.3198E+00, -0.1136E-01)( 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-0.1096E+01)( ( 0.7499E+00, 0.8470E-01)( -0.5756E+00, -0.2993E+00)( -0.1150E+01, -0.3943E+00)( -0.1464E+01, -0.2790E+00)( -0.1544E+01, -0.1193E+00)( -0.4307E-01, 0.4325E-01)( -0.4776E+01, -0.1049E+01)( ( 0.7499E+00, 0.6588E-01)( -0.5919E+00, -0.2839E+00)( -0.1159E+01, -0.3710E+00)( -0.1470E+01, -0.2641E+00)( -0.1548E+01, -0.1098E+00)( -0.4633E-01, 0.4170E-01)( -0.4815E+01, -0.9870E+00)( ( 0.7499E+00, 0.4706E-01)( -0.6166E+00, -0.2654E+00)( -0.1177E+01, -0.3349E+00)( -0.1477E+01, -0.2409E+00)( -0.1552E+01, -0.9678E-01)( -0.5056E-01, 0.3754E-01)( -0.4874E+01, -0.9005E+00)( ( 0.7499E+00, 0.2823E-01)( -0.6607E+00, -0.2441E+00)( -0.1213E+01, -0.2753E+00)( -0.1488E+01, -0.2026E+00)( -0.1558E+01, -0.7688E-01)( -0.5642E-01, 0.2855E-01)( -0.4976E+01, -0.7704E+00)( ( 0.7499E+00, 0.9412E-02)( -0.7700E+00, -0.2360E+00)( -0.1288E+01, -0.1709E+00)( -0.1521E+01, -0.1404E+00)( -0.1562E+01, -0.4075E-01)( -0.6652E-01, 0.9009E-02)( -0.5208E+01, -0.5790E+00)( #Vac0 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kk # I1 : 30 # ISPIN : 2 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( 0.3203E+00, 0.2906E-03)( 0.7575E+00, 0.5231E-03)( 0.1009E+01, 0.5061E-03)( 0.1154E+01, 0.4185E-03)( -0.4707E-02, -0.2276E-04)( 0.3236E+01, 0.1716E-02)( ( -0.1200E+01, 0.1703E-01)( 0.3203E+00, 0.1476E-02)( 0.7575E+00, 0.2656E-02)( 0.1009E+01, 0.2570E-02)( 0.1154E+01, 0.2125E-02)( -0.4706E-02, -0.1156E-03)( 0.3236E+01, 0.8712E-02)( ( -0.1200E+01, 0.3914E-01)( 0.3203E+00, 0.3390E-02)( 0.7574E+00, 0.6103E-02)( 0.1009E+01, 0.5906E-02)( 0.1154E+01, 0.4883E-02)( -0.4700E-02, -0.2658E-03)( 0.3235E+01, 0.2002E-01)( ( -0.1200E+01, 0.6588E-01)( 0.3202E+00, 0.5700E-02)( 0.7572E+00, 0.1026E-01)( 0.1008E+01, 0.9931E-02)( 0.1154E+01, 0.8213E-02)( -0.4686E-02, -0.4478E-03)( 0.3235E+01, 0.3366E-01)( ( -0.1200E+01, 0.9262E-01)( 0.3200E+00, 0.8000E-02)( 0.7570E+00, 0.1441E-01)( 0.1008E+01, 0.1394E-01)( 0.1154E+01, 0.1154E-01)( -0.4666E-02, -0.6296E-03)( 0.3234E+01, 0.4726E-01)( ( -0.1200E+01, 0.1147E+00)( 0.3199E+00, 0.9895E-02)( 0.7568E+00, 0.1782E-01)( 0.1008E+01, 0.1725E-01)( 0.1154E+01, 0.1428E-01)( -0.4646E-02, -0.7795E-03)( 0.3234E+01, 0.5847E-01)( ( -0.1200E+01, 0.1284E+00)( 0.3197E+00, 0.1106E-01)( 0.7566E+00, 0.1992E-01)( 0.1008E+01, 0.1930E-01)( 0.1153E+01, 0.1597E-01)( -0.4631E-02, -0.8717E-03)( 0.3233E+01, 0.6538E-01)( ( -0.1198E+01, 0.1318E+00)( 0.3198E+00, 0.1136E-01)( 0.7568E+00, 0.2046E-01)( 0.1008E+01, 0.1981E-01)( 0.1154E+01, 0.1639E-01)( -0.4639E-02, -0.8960E-03)( 0.3234E+01, 0.6714E-01)( ( -0.1191E+01, 0.1318E+00)( 0.3204E+00, 0.1143E-01)( 0.7579E+00, 0.2056E-01)( 0.1009E+01, 0.1989E-01)( 0.1155E+01, 0.1644E-01)( -0.4686E-02, -0.9039E-03)( 0.3237E+01, 0.6742E-01)( ( -0.1179E+01, 0.1318E+00)( 0.3215E+00, 0.1156E-01)( 0.7598E+00, 0.2075E-01)( 0.1011E+01, 0.2002E-01)( 0.1156E+01, 0.1652E-01)( -0.4771E-02, -0.9184E-03)( 0.3244E+01, 0.6793E-01)( ( -0.1161E+01, 0.1318E+00)( 0.3231E+00, 0.1175E-01)( 0.7626E+00, 0.2102E-01)( 0.1014E+01, 0.2022E-01)( 0.1158E+01, 0.1664E-01)( -0.4896E-02, -0.9400E-03)( 0.3253E+01, 0.6869E-01)( ( -0.1138E+01, 0.1318E+00)( 0.3252E+00, 0.1200E-01)( 0.7664E+00, 0.2140E-01)( 0.1017E+01, 0.2049E-01)( 0.1161E+01, 0.1680E-01)( -0.5062E-02, -0.9699E-03)( 0.3265E+01, 0.6971E-01)( ( -0.1109E+01, 0.1318E+00)( 0.3278E+00, 0.1232E-01)( 0.7710E+00, 0.2187E-01)( 0.1022E+01, 0.2083E-01)( 0.1165E+01, 0.1700E-01)( -0.5271E-02, -0.1009E-02)( 0.3280E+01, 0.7102E-01)( ( -0.1075E+01, 0.1318E+00)( 0.3309E+00, 0.1273E-01)( 0.7766E+00, 0.2247E-01)( 0.1027E+01, 0.2125E-01)( 0.1169E+01, 0.1725E-01)( -0.5528E-02, -0.1061E-02)( 0.3299E+01, 0.7264E-01)( ( -0.1037E+01, 0.1318E+00)( 0.3347E+00, 0.1324E-01)( 0.7832E+00, 0.2319E-01)( 0.1033E+01, 0.2177E-01)( 0.1174E+01, 0.1755E-01)( -0.5838E-02, -0.1126E-02)( 0.3320E+01, 0.7462E-01)( ( -0.9938E+00, 0.1318E+00)( 0.3391E+00, 0.1385E-01)( 0.7909E+00, 0.2407E-01)( 0.1041E+01, 0.2238E-01)( 0.1180E+01, 0.1791E-01)( -0.6207E-02, -0.1210E-02)( 0.3344E+01, 0.7700E-01)( ( -0.9464E+00, 0.1318E+00)( 0.3441E+00, 0.1459E-01)( 0.7996E+00, 0.2514E-01)( 0.1049E+01, 0.2311E-01)( 0.1187E+01, 0.1833E-01)( -0.6645E-02, -0.1318E-02)( 0.3372E+01, 0.7985E-01)( ( -0.8949E+00, 0.1318E+00)( 0.3499E+00, 0.1550E-01)( 0.8096E+00, 0.2641E-01)( 0.1058E+01, 0.2397E-01)( 0.1194E+01, 0.1881E-01)( -0.7164E-02, -0.1456E-02)( 0.3404E+01, 0.8323E-01)( ( -0.8397E+00, 0.1318E+00)( 0.3565E+00, 0.1660E-01)( 0.8208E+00, 0.2795E-01)( 0.1068E+01, 0.2499E-01)( 0.1202E+01, 0.1937E-01)( -0.7781E-02, -0.1636E-02)( 0.3439E+01, 0.8728E-01)( ( -0.7810E+00, 0.1318E+00)( 0.3640E+00, 0.1797E-01)( 0.8334E+00, 0.2982E-01)( 0.1079E+01, 0.2620E-01)( 0.1211E+01, 0.2002E-01)( -0.8518E-02, -0.1872E-02)( 0.3479E+01, 0.9215E-01)( ( -0.7193E+00, 0.1318E+00)( 0.3725E+00, 0.1970E-01)( 0.8476E+00, 0.3214E-01)( 0.1092E+01, 0.2764E-01)( 0.1220E+01, 0.2078E-01)( -0.9404E-02, -0.2190E-02)( 0.3523E+01, 0.9807E-01)( ( -0.6548E+00, 0.1318E+00)( 0.3823E+00, 0.2192E-01)( 0.8636E+00, 0.3505E-01)( 0.1106E+01, 0.2939E-01)( 0.1230E+01, 0.2168E-01)( -0.1048E-01, -0.2628E-02)( 0.3571E+01, 0.1054E+00)( ( -0.5880E+00, 0.1318E+00)( 0.3936E+00, 0.2488E-01)( 0.8816E+00, 0.3882E-01)( 0.1121E+01, 0.3155E-01)( 0.1241E+01, 0.2274E-01)( -0.1181E-01, -0.3253E-02)( 0.3626E+01, 0.1147E+00)( ( -0.5194E+00, 0.1318E+00)( 0.4065E+00, 0.2904E-01)( 0.9020E+00, 0.4392E-01)( 0.1137E+01, 0.3431E-01)( 0.1253E+01, 0.2405E-01)( -0.1346E-01, -0.4185E-02)( 0.3686E+01, 0.1271E+00)( ( -0.4492E+00, 0.1318E+00)( 0.4214E+00, 0.3527E-01)( 0.9252E+00, 0.5121E-01)( 0.1156E+01, 0.3800E-01)( 0.1266E+01, 0.2573E-01)( -0.1552E-01, -0.5658E-02)( 0.3753E+01, 0.1446E+00)( ( -0.3779E+00, 0.1318E+00)( 0.4381E+00, 0.4533E-01)( 0.9514E+00, 0.6245E-01)( 0.1176E+01, 0.4327E-01)( 0.1280E+01, 0.2803E-01)( -0.1804E-01, -0.8150E-02)( 0.3828E+01, 0.1709E+00)( ( -0.3060E+00, 0.1318E+00)( 0.4541E+00, 0.6218E-01)( 0.9792E+00, 0.8102E-01)( 0.1198E+01, 0.5140E-01)( 0.1295E+01, 0.3144E-01)( -0.2066E-01, -0.1261E-01)( 0.3906E+01, 0.2134E+00)( ( -0.2339E+00, 0.1318E+00)( 0.4610E+00, 0.8499E-01)( 0.1002E+01, 0.1105E+00)( 0.1220E+01, 0.6445E-01)( 0.1309E+01, 0.3654E-01)( -0.2146E-01, -0.2018E-01)( 0.3971E+01, 0.2763E+00)( ( -0.1620E+00, 0.1318E+00)( 0.4556E+00, 0.9953E-01)( 0.1006E+01, 0.1426E+00)( 0.1236E+01, 0.8211E-01)( 0.1322E+01, 0.4245E-01)( -0.1626E-01, -0.2895E-01)( 0.4004E+01, 0.3377E+00)( ( -0.9077E-01, 0.1318E+00)( 0.4543E+00, 0.9810E-01)( 0.9991E+00, 0.1536E+00)( 0.1244E+01, 0.9410E-01)( 0.1333E+01, 0.4574E-01)( -0.5621E-02, -0.3109E-01)( 0.4024E+01, 0.3604E+00)( ( -0.2059E-01, 0.1318E+00)( 0.4688E+00, 0.9394E-01)( 0.1010E+01, 0.1478E+00)( 0.1256E+01, 0.9625E-01)( 0.1346E+01, 0.4670E-01)( 0.3183E-03, -0.2586E-01)( 0.4081E+01, 0.3588E+00)( ( 0.4808E-01, 0.1318E+00)( 0.4915E+00, 0.9862E-01)( 0.1034E+01, 0.1490E+00)( 0.1275E+01, 0.1005E+00)( 0.1362E+01, 0.4911E-01)( 0.8016E-03, -0.2205E-01)( 0.4163E+01, 0.3752E+00)( ( 0.1148E+00, 0.1318E+00)( 0.5168E+00, 0.1092E+00)( 0.1063E+01, 0.1526E+00)( 0.1294E+01, 0.1040E+00)( 0.1377E+01, 0.5174E-01)( 0.5358E-03, -0.1991E-01)( 0.4252E+01, 0.3976E+00)( ( 0.1793E+00, 0.1318E+00)( 0.5471E+00, 0.1278E+00)( 0.1105E+01, 0.1618E+00)( 0.1320E+01, 0.1063E+00)( 0.1394E+01, 0.5386E-01)( -0.9411E-03, -0.1809E-01)( 0.4364E+01, 0.4316E+00)( ( 0.2410E+00, 0.1318E+00)( 0.5783E+00, 0.1622E+00)( 0.1153E+01, 0.1875E+00)( 0.1352E+01, 0.1146E+00)( 0.1412E+01, 0.5721E-01)( -0.4003E-02, -0.1765E-01)( 0.4492E+01, 0.5038E+00)( ( 0.2997E+00, 0.1318E+00)( 0.5960E+00, 0.2150E+00)( 0.1198E+01, 0.2356E+00)( 0.1386E+01, 0.1329E+00)( 0.1432E+01, 0.6355E-01)( -0.7801E-02, -0.1957E-01)( 0.4605E+01, 0.6275E+00)( ( 0.3550E+00, 0.1318E+00)( 0.5850E+00, 0.2710E+00)( 0.1223E+01, 0.3024E+00)( 0.1415E+01, 0.1607E+00)( 0.1450E+01, 0.7318E-01)( -0.1100E-01, -0.2407E-01)( 0.4662E+01, 0.7832E+00)( ( 0.4064E+00, 0.1318E+00)( 0.5527E+00, 0.3060E+00)( 0.1216E+01, 0.3692E+00)( 0.1434E+01, 0.1936E+00)( 0.1465E+01, 0.8474E-01)( -0.1240E-01, -0.3063E-01)( 0.4656E+01, 0.9229E+00)( ( 0.4539E+00, 0.1318E+00)( 0.5223E+00, 0.3158E+00)( 0.1187E+01, 0.4147E+00)( 0.1442E+01, 0.2258E+00)( 0.1477E+01, 0.9623E-01)( -0.1118E-01, -0.3822E-01)( 0.4617E+01, 0.1014E+01)( ( 0.4969E+00, 0.1318E+00)( 0.5048E+00, 0.3137E+00)( 0.1157E+01, 0.4361E+00)( 0.1442E+01, 0.2518E+00)( 0.1485E+01, 0.1062E+00)( -0.7109E-02, -0.4543E-01)( 0.4581E+01, 0.1062E+01)( ( 0.5354E+00, 0.1318E+00)( 0.4978E+00, 0.3101E+00)( 0.1135E+01, 0.4433E+00)( 0.1437E+01, 0.2696E+00)( 0.1491E+01, 0.1139E+00)( -0.8999E-03, -0.5085E-01)( 0.4560E+01, 0.1086E+01)( ( 0.5690E+00, 0.1318E+00)( 0.4961E+00, 0.3080E+00)( 0.1121E+01, 0.4446E+00)( 0.1432E+01, 0.2800E+00)( 0.1495E+01, 0.1194E+00)( 0.6012E-02, -0.5391E-01)( 0.4551E+01, 0.1098E+01)( ( 0.5976E+00, 0.1318E+00)( 0.4969E+00, 0.3066E+00)( 0.1113E+01, 0.4434E+00)( 0.1429E+01, 0.2855E+00)( 0.1499E+01, 0.1230E+00)( 0.1243E-01, -0.5498E-01)( 0.4551E+01, 0.1104E+01)( ( 0.6209E+00, 0.1318E+00)( 0.4992E+00, 0.3056E+00)( 0.1109E+01, 0.4410E+00)( 0.1428E+01, 0.2883E+00)( 0.1503E+01, 0.1253E+00)( 0.1771E-01, -0.5478E-01)( 0.4557E+01, 0.1105E+01)( ( 0.6389E+00, 0.1318E+00)( 0.5024E+00, 0.3050E+00)( 0.1107E+01, 0.4383E+00)( 0.1429E+01, 0.2898E+00)( 0.1506E+01, 0.1267E+00)( 0.2163E-01, -0.5398E-01)( 0.4566E+01, 0.1106E+01)( ( 0.6514E+00, 0.1318E+00)( 0.5055E+00, 0.3048E+00)( 0.1106E+01, 0.4359E+00)( 0.1430E+01, 0.2907E+00)( 0.1509E+01, 0.1276E+00)( 0.2422E-01, -0.5311E-01)( 0.4575E+01, 0.1106E+01)( ( 0.6584E+00, 0.1318E+00)( 0.5075E+00, 0.3048E+00)( 0.1107E+01, 0.4345E+00)( 0.1430E+01, 0.2911E+00)( 0.1510E+01, 0.1280E+00)( 0.2560E-01, -0.5252E-01)( 0.4580E+01, 0.1106E+01)( ( 0.6635E+00, 0.1318E+00)( 0.5091E+00, 0.3049E+00)( 0.1107E+01, 0.4334E+00)( 0.1431E+01, 0.2913E+00)( 0.1512E+01, 0.1283E+00)( 0.2656E-01, -0.5206E-01)( 0.4585E+01, 0.1106E+01)( ( 0.6771E+00, 0.1318E+00)( 0.5141E+00, 0.3057E+00)( 0.1109E+01, 0.4306E+00)( 0.1433E+01, 0.2920E+00)( 0.1515E+01, 0.1292E+00)( 0.2899E-01, -0.5065E-01)( 0.4600E+01, 0.1107E+01)( ( 0.6984E+00, 0.1318E+00)( 0.5232E+00, 0.3088E+00)( 0.1115E+01, 0.4268E+00)( 0.1437E+01, 0.2933E+00)( 0.1520E+01, 0.1307E+00)( 0.3222E-01, -0.4813E-01)( 0.4628E+01, 0.1112E+01)( ( 0.7223E+00, 0.1318E+00)( 0.5346E+00, 0.3153E+00)( 0.1124E+01, 0.4251E+00)( 0.1444E+01, 0.2957E+00)( 0.1527E+01, 0.1330E+00)( 0.3497E-01, -0.4515E-01)( 0.4666E+01, 0.1124E+01)( ( 0.7425E+00, 0.1318E+00)( 0.5444E+00, 0.3236E+00)( 0.1134E+01, 0.4264E+00)( 0.1451E+01, 0.2989E+00)( 0.1534E+01, 0.1355E+00)( 0.3667E-01, -0.4278E-01)( 0.4700E+01, 0.1142E+01)( ( 0.7574E+00, 0.1318E+00)( 0.5513E+00, 0.3311E+00)( 0.1142E+01, 0.4290E+00)( 0.1455E+01, 0.3022E+00)( 0.1538E+01, 0.1378E+00)( 0.3766E-01, -0.4124E-01)( 0.4725E+01, 0.1159E+01)( ( 0.7499E+00, 0.1224E+00)( 0.5527E+00, 0.3226E+00)( 0.1140E+01, 0.4226E+00)( 0.1455E+01, 0.2972E+00)( 0.1538E+01, 0.1336E+00)( 0.3819E-01, -0.4257E-01)( 0.4723E+01, 0.1133E+01)( ( 0.7499E+00, 0.1035E+00)( 0.5632E+00, 0.3121E+00)( 0.1144E+01, 0.4106E+00)( 0.1459E+01, 0.2893E+00)( 0.1541E+01, 0.1270E+00)( 0.4042E-01, -0.4333E-01)( 0.4747E+01, 0.1096E+01)( ( 0.7499E+00, 0.8470E-01)( 0.5756E+00, 0.2993E+00)( 0.1150E+01, 0.3943E+00)( 0.1464E+01, 0.2790E+00)( 0.1544E+01, 0.1193E+00)( 0.4307E-01, -0.4325E-01)( 0.4776E+01, 0.1049E+01)( ( 0.7499E+00, 0.6588E-01)( 0.5919E+00, 0.2839E+00)( 0.1159E+01, 0.3710E+00)( 0.1470E+01, 0.2641E+00)( 0.1548E+01, 0.1098E+00)( 0.4633E-01, -0.4170E-01)( 0.4815E+01, 0.9870E+00)( ( 0.7499E+00, 0.4706E-01)( 0.6166E+00, 0.2654E+00)( 0.1177E+01, 0.3349E+00)( 0.1477E+01, 0.2409E+00)( 0.1552E+01, 0.9678E-01)( 0.5056E-01, -0.3754E-01)( 0.4874E+01, 0.9005E+00)( ( 0.7499E+00, 0.2823E-01)( 0.6607E+00, 0.2441E+00)( 0.1213E+01, 0.2753E+00)( 0.1488E+01, 0.2026E+00)( 0.1558E+01, 0.7688E-01)( 0.5642E-01, -0.2855E-01)( 0.4976E+01, 0.7704E+00)( ( 0.7499E+00, 0.9412E-02)( 0.7700E+00, 0.2360E+00)( 0.1288E+01, 0.1709E+00)( 0.1521E+01, 0.1404E+00)( 0.1562E+01, 0.4075E-01)( 0.6652E-01, -0.9009E-02)( 0.5208E+01, 0.5790E+00)( #Te52 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kk # I1 : 31 # ISPIN : 1 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( -0.3560E+00, -0.8273E-03)( -0.6413E+00, -0.9882E-03)( 0.1146E+01, -0.9815E-02)( -0.1605E+01, -0.8392E-03)( -0.1078E-01, 0.1769E-04)( -0.1467E+01, -0.1245E-01)( ( -0.1200E+01, 0.1703E-01)( -0.3559E+00, -0.4200E-02)( -0.6413E+00, -0.5017E-02)( 0.1145E+01, -0.4982E-01)( -0.1605E+01, -0.4261E-02)( -0.1078E-01, 0.8944E-04)( -0.1468E+01, -0.6321E-01)( ( -0.1200E+01, 0.3914E-01)( -0.3557E+00, -0.9640E-02)( -0.6412E+00, -0.1152E-01)( 0.1141E+01, -0.1143E+00)( -0.1605E+01, -0.9788E-02)( -0.1076E-01, 0.2017E-03)( -0.1472E+01, -0.1450E+00)( ( -0.1200E+01, 0.6588E-01)( -0.3552E+00, -0.1617E-01)( -0.6409E+00, -0.1934E-01)( 0.1131E+01, -0.1914E+00)( -0.1605E+01, -0.1645E-01)( 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0.1318E+00)( 0.1451E+00, -0.1674E+00)( -0.1802E+00, -0.2311E+01)( -0.1059E+01, -0.3020E+00)( -0.2446E+01, -0.1501E+00)( 0.1431E-02, 0.1287E-02)( -0.3539E+01, -0.2929E+01)( ( 0.6635E+00, 0.1318E+00)( 0.1430E+00, -0.1665E+00)( -0.1556E+00, -0.2293E+01)( -0.1065E+01, -0.3051E+00)( -0.2450E+01, -0.1512E+00)( 0.1421E-02, 0.1478E-02)( -0.3527E+01, -0.2914E+01)( ( 0.6771E+00, 0.1318E+00)( 0.1371E+00, -0.1644E+00)( -0.9439E-01, -0.2243E+01)( -0.1082E+01, -0.3140E+00)( -0.2463E+01, -0.1543E+00)( 0.1420E-02, 0.1975E-02)( -0.3501E+01, -0.2874E+01)( ( 0.6984E+00, 0.1318E+00)( 0.1283E+00, -0.1622E+00)( -0.1622E-01, -0.2163E+01)( -0.1109E+01, -0.3301E+00)( -0.2483E+01, -0.1595E+00)( 0.1522E-02, 0.2731E-02)( -0.3478E+01, -0.2812E+01)( ( 0.7223E+00, 0.1318E+00)( 0.1189E+00, -0.1610E+00)( 0.4791E-01, -0.2077E+01)( -0.1139E+01, -0.3513E+00)( -0.2505E+01, -0.1662E+00)( 0.1812E-02, 0.3696E-02)( -0.3476E+01, -0.2752E+01)( ( 0.7425E+00, 0.1318E+00)( 0.1120E+00, -0.1610E+00)( 0.8758E-01, -0.2015E+01)( -0.1163E+01, -0.3720E+00)( -0.2525E+01, -0.1724E+00)( 0.2148E-02, 0.4752E-02)( -0.3486E+01, -0.2715E+01)( ( 0.7574E+00, 0.1318E+00)( 0.1076E+00, -0.1614E+00)( 0.1123E+00, -0.1977E+01)( -0.1180E+01, -0.3886E+00)( -0.2539E+01, -0.1774E+00)( 0.2379E-02, 0.5724E-02)( -0.3497E+01, -0.2698E+01)( ( 0.7499E+00, 0.1224E+00)( 0.1093E+00, -0.1583E+00)( 0.1244E+00, -0.2009E+01)( -0.1183E+01, -0.3692E+00)( -0.2535E+01, -0.1657E+00)( 0.2892E-02, 0.5025E-02)( -0.3481E+01, -0.2697E+01)( ( 0.7499E+00, 0.1035E+00)( 0.1075E+00, -0.1524E+00)( 0.1751E+00, -0.2024E+01)( -0.1205E+01, -0.3459E+00)( -0.2541E+01, -0.1470E+00)( 0.4182E-02, 0.4357E-02)( -0.3460E+01, -0.2665E+01)( ( 0.7499E+00, 0.8470E-01)( 0.1036E+00, -0.1458E+00)( 0.2276E+00, -0.2013E+01)( -0.1231E+01, -0.3203E+00)( -0.2548E+01, -0.1276E+00)( 0.5480E-02, 0.3095E-02)( -0.3442E+01, -0.2604E+01)( ( 0.7499E+00, 0.6588E-01)( 0.9649E-01, -0.1379E+00)( 0.2802E+00, -0.1955E+01)( -0.1261E+01, -0.2914E+00)( -0.2555E+01, -0.1072E+00)( 0.6652E-02, 0.8491E-03)( -0.3432E+01, -0.2491E+01)( ( 0.7499E+00, 0.4706E-01)( 0.8402E-01, -0.1273E+00)( 0.3298E+00, -0.1812E+01)( -0.1297E+01, -0.2570E+00)( -0.2562E+01, -0.8488E-01)( 0.7350E-02, -0.3088E-02)( -0.3438E+01, -0.2285E+01)( ( 0.7499E+00, 0.2823E-01)( 0.6210E-01, -0.1101E+00)( 0.3696E+00, -0.1510E+01)( -0.1347E+01, -0.2129E+00)( -0.2571E+01, -0.5917E-01)( 0.6483E-02, -0.1011E-01)( -0.3479E+01, -0.1902E+01)( ( 0.7499E+00, 0.9412E-02)( 0.2128E-01, -0.7498E-01)( 0.3716E+00, -0.9301E+00)( -0.1428E+01, -0.1575E+00)( -0.2580E+01, -0.2671E-01)( -0.2019E-02, -0.2442E-01)( -0.3617E+01, -0.1214E+01)( #Te52 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kk # I1 : 31 # ISPIN : 2 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( 0.3560E+00, 0.8273E-03)( 0.6413E+00, 0.9882E-03)( -0.1146E+01, 0.9815E-02)( 0.1605E+01, 0.8392E-03)( 0.1078E-01, -0.1769E-04)( 0.1467E+01, 0.1245E-01)( ( -0.1200E+01, 0.1703E-01)( 0.3559E+00, 0.4200E-02)( 0.6413E+00, 0.5017E-02)( -0.1145E+01, 0.4982E-01)( 0.1605E+01, 0.4261E-02)( 0.1078E-01, -0.8944E-04)( 0.1468E+01, 0.6321E-01)( ( -0.1200E+01, 0.3914E-01)( 0.3557E+00, 0.9640E-02)( 0.6412E+00, 0.1152E-01)( -0.1141E+01, 0.1143E+00)( 0.1605E+01, 0.9788E-02)( 0.1076E-01, -0.2017E-03)( 0.1472E+01, 0.1450E+00)( ( -0.1200E+01, 0.6588E-01)( 0.3552E+00, 0.1617E-01)( 0.6409E+00, 0.1934E-01)( -0.1131E+01, 0.1914E+00)( 0.1605E+01, 0.1645E-01)( 0.1072E-01, -0.3263E-03)( 0.1481E+01, 0.2431E+00)( ( -0.1200E+01, 0.9262E-01)( 0.3544E+00, 0.2263E-01)( 0.6405E+00, 0.2711E-01)( -0.1116E+01, 0.2672E+00)( 0.1605E+01, 0.2307E-01)( 0.1068E-01, -0.4363E-03)( 0.1495E+01, 0.3396E+00)( ( -0.1200E+01, 0.1147E+00)( 0.3535E+00, 0.2791E-01)( 0.6400E+00, 0.3349E-01)( -0.1100E+01, 0.3285E+00)( 0.1604E+01, 0.2853E-01)( 0.1064E-01, -0.5167E-03)( 0.1509E+01, 0.4179E+00)( ( -0.1200E+01, 0.1284E+00)( 0.3529E+00, 0.3113E-01)( 0.6396E+00, 0.3741E-01)( -0.1088E+01, 0.3656E+00)( 0.1604E+01, 0.3190E-01)( 0.1062E-01, -0.5624E-03)( 0.1519E+01, 0.4655E+00)( ( -0.1198E+01, 0.1318E+00)( 0.3531E+00, 0.3200E-01)( 0.6400E+00, 0.3842E-01)( -0.1081E+01, 0.3731E+00)( 0.1605E+01, 0.3274E-01)( 0.1061E-01, -0.5705E-03)( 0.1527E+01, 0.4757E+00)( ( -0.1191E+01, 0.1318E+00)( 0.3547E+00, 0.3236E-01)( 0.6420E+00, 0.3863E-01)( -0.1062E+01, 0.3670E+00)( 0.1606E+01, 0.3283E-01)( 0.1059E-01, -0.5595E-03)( 0.1551E+01, 0.4703E+00)( ( -0.1179E+01, 0.1318E+00)( 0.3578E+00, 0.3302E-01)( 0.6457E+00, 0.3901E-01)( -0.1030E+01, 0.3564E+00)( 0.1609E+01, 0.3299E-01)( 0.1055E-01, -0.5414E-03)( 0.1594E+01, 0.4609E+00)( ( -0.1161E+01, 0.1318E+00)( 0.3622E+00, 0.3401E-01)( 0.6509E+00, 0.3958E-01)( -0.9847E+00, 0.3421E+00)( 0.1614E+01, 0.3322E-01)( 0.1049E-01, -0.5185E-03)( 0.1653E+01, 0.4484E+00)( ( -0.1138E+01, 0.1318E+00)( 0.3681E+00, 0.3538E-01)( 0.6579E+00, 0.4036E-01)( -0.9286E+00, 0.3249E+00)( 0.1620E+01, 0.3354E-01)( 0.1041E-01, -0.4933E-03)( 0.1728E+01, 0.4337E+00)( ( -0.1109E+01, 0.1318E+00)( 0.3757E+00, 0.3720E-01)( 0.6667E+00, 0.4138E-01)( -0.8634E+00, 0.3058E+00)( 0.1627E+01, 0.3395E-01)( 0.1032E-01, -0.4681E-03)( 0.1816E+01, 0.4178E+00)( ( -0.1075E+01, 0.1318E+00)( 0.3852E+00, 0.3955E-01)( 0.6773E+00, 0.4267E-01)( -0.7912E+00, 0.2856E+00)( 0.1636E+01, 0.3446E-01)( 0.1021E-01, -0.4448E-03)( 0.1917E+01, 0.4018E+00)( ( -0.1037E+01, 0.1318E+00)( 0.3967E+00, 0.4257E-01)( 0.6898E+00, 0.4426E-01)( -0.7141E+00, 0.2652E+00)( 0.1646E+01, 0.3507E-01)( 0.1010E-01, -0.4243E-03)( 0.2028E+01, 0.3867E+00)( ( -0.9938E+00, 0.1318E+00)( 0.4107E+00, 0.4641E-01)( 0.7044E+00, 0.4621E-01)( -0.6337E+00, 0.2452E+00)( 0.1657E+01, 0.3579E-01)( 0.9966E-02, -0.4071E-03)( 0.2149E+01, 0.3732E+00)( ( -0.9464E+00, 0.1318E+00)( 0.4275E+00, 0.5134E-01)( 0.7212E+00, 0.4857E-01)( -0.5516E+00, 0.2262E+00)( 0.1670E+01, 0.3662E-01)( 0.9827E-02, -0.3936E-03)( 0.2277E+01, 0.3624E+00)( ( -0.8949E+00, 0.1318E+00)( 0.4477E+00, 0.5771E-01)( 0.7405E+00, 0.5142E-01)( -0.4692E+00, 0.2085E+00)( 0.1685E+01, 0.3758E-01)( 0.9680E-02, -0.3843E-03)( 0.2414E+01, 0.3549E+00)( ( -0.8397E+00, 0.1318E+00)( 0.4721E+00, 0.6605E-01)( 0.7624E+00, 0.5486E-01)( -0.3874E+00, 0.1924E+00)( 0.1701E+01, 0.3866E-01)( 0.9525E-02, -0.3799E-03)( 0.2557E+01, 0.3516E+00)( ( -0.7810E+00, 0.1318E+00)( 0.5018E+00, 0.7717E-01)( 0.7873E+00, 0.5902E-01)( -0.3069E+00, 0.1779E+00)( 0.1718E+01, 0.3989E-01)( 0.9362E-02, -0.3820E-03)( 0.2710E+01, 0.3536E+00)( ( -0.7193E+00, 0.1318E+00)( 0.5381E+00, 0.9237E-01)( 0.8155E+00, 0.6408E-01)( -0.2283E+00, 0.1651E+00)( 0.1737E+01, 0.4126E-01)( 0.9189E-02, -0.3935E-03)( 0.2872E+01, 0.3624E+00)( ( -0.6548E+00, 0.1318E+00)( 0.5832E+00, 0.1138E+00)( 0.8476E+00, 0.7030E-01)( -0.1518E+00, 0.1539E+00)( 0.1758E+01, 0.4280E-01)( 0.9004E-02, -0.4198E-03)( 0.3046E+01, 0.3804E+00)( ( -0.5880E+00, 0.1318E+00)( 0.6397E+00, 0.1452E+00)( 0.8841E+00, 0.7804E-01)( -0.7762E-01, 0.1444E+00)( 0.1780E+01, 0.4452E-01)( 0.8803E-02, -0.4712E-03)( 0.3235E+01, 0.4118E+00)( ( -0.5194E+00, 0.1318E+00)( 0.7116E+00, 0.1936E+00)( 0.9257E+00, 0.8784E-01)( -0.5638E-02, 0.1366E+00)( 0.1803E+01, 0.4645E-01)( 0.8580E-02, -0.5680E-03)( 0.3444E+01, 0.4639E+00)( ( -0.4492E+00, 0.1318E+00)( 0.8028E+00, 0.2728E+00)( 0.9734E+00, 0.1006E+00)( 0.6423E-01, 0.1303E+00)( 0.1828E+01, 0.4863E-01)( 0.8333E-02, -0.7531E-03)( 0.3677E+01, 0.5516E+00)( ( -0.3779E+00, 0.1318E+00)( 0.9129E+00, 0.4115E+00)( 0.1028E+01, 0.1178E+00)( 0.1322E+00, 0.1256E+00)( 0.1855E+01, 0.5113E-01)( 0.8084E-02, -0.1119E-02)( 0.3937E+01, 0.7049E+00)( ( -0.3060E+00, 0.1318E+00)( 0.1012E+01, 0.6642E+00)( 0.1091E+01, 0.1422E+00)( 0.1984E+00, 0.1228E+00)( 0.1883E+01, 0.5406E-01)( 0.7994E-02, -0.1828E-02)( 0.4193E+01, 0.9814E+00)( ( -0.2339E+00, 0.1318E+00)( 0.9729E+00, 0.1075E+01)( 0.1159E+01, 0.1764E+00)( 0.2628E+00, 0.1222E+00)( 0.1913E+01, 0.5752E-01)( 0.8614E-02, -0.2850E-02)( 0.4316E+01, 0.1429E+01)( ( -0.1620E+00, 0.1318E+00)( 0.5936E+00, 0.1488E+01)( 0.1229E+01, 0.2185E+00)( 0.3251E+00, 0.1237E+00)( 0.1943E+01, 0.6134E-01)( 0.1028E-01, -0.3182E-02)( 0.4101E+01, 0.1889E+01)( ( -0.9077E-01, 0.1318E+00)( -0.2733E-01, 0.1516E+01)( 0.1309E+01, 0.2658E+00)( 0.3852E+00, 0.1269E+00)( 0.1975E+01, 0.6525E-01)( 0.1182E-01, -0.2130E-02)( 0.3654E+01, 0.1972E+01)( ( -0.2059E-01, 0.1318E+00)( -0.3860E+00, 0.1173E+01)( 0.1402E+01, 0.3305E+00)( 0.4433E+00, 0.1326E+00)( 0.2008E+01, 0.6964E-01)( 0.1245E-01, -0.5215E-03)( 0.3480E+01, 0.1705E+01)( ( 0.4808E-01, 0.1318E+00)( -0.4682E+00, 0.8972E+00)( 0.1495E+01, 0.4166E+00)( 0.4965E+00, 0.1396E+00)( 0.2041E+01, 0.7450E-01)( 0.1233E-01, 0.1211E-02)( 0.3577E+01, 0.1529E+01)( ( 0.1148E+00, 0.1318E+00)( -0.5096E+00, 0.7006E+00)( 0.1596E+01, 0.5054E+00)( 0.5473E+00, 0.1424E+00)( 0.2075E+01, 0.7854E-01)( 0.1127E-01, 0.2568E-02)( 0.3719E+01, 0.1429E+01)( ( 0.1793E+00, 0.1318E+00)( -0.5029E+00, 0.5176E+00)( 0.1736E+01, 0.6227E+00)( 0.6023E+00, 0.1439E+00)( 0.2110E+01, 0.8215E-01)( 0.1003E-01, 0.2854E-02)( 0.3955E+01, 0.1369E+01)( ( 0.2410E+00, 0.1318E+00)( -0.4466E+00, 0.3787E+00)( 0.1902E+01, 0.8208E+00)( 0.6606E+00, 0.1499E+00)( 0.2147E+01, 0.8657E-01)( 0.9610E-02, 0.2604E-02)( 0.4272E+01, 0.1439E+01)( ( 0.2997E+00, 0.1318E+00)( -0.3743E+00, 0.2939E+00)( 0.2032E+01, 0.1135E+01)( 0.7184E+00, 0.1621E+00)( 0.2184E+01, 0.9239E-01)( 0.1003E-01, 0.2866E-02)( 0.4570E+01, 0.1686E+01)( ( 0.3550E+00, 0.1318E+00)( -0.3103E+00, 0.2492E+00)( 0.2039E+01, 0.1538E+01)( 0.7717E+00, 0.1799E+00)( 0.2220E+01, 0.9952E-01)( 0.1047E-01, 0.4481E-02)( 0.4731E+01, 0.2071E+01)( ( 0.4064E+00, 0.1318E+00)( -0.2627E+00, 0.2274E+00)( 0.1881E+01, 0.1932E+01)( 0.8186E+00, 0.1999E+00)( 0.2255E+01, 0.1074E+00)( 0.9190E-02, 0.7211E-02)( 0.4701E+01, 0.2474E+01)( ( 0.4539E+00, 0.1318E+00)( -0.2306E+00, 0.2156E+00)( 0.1607E+01, 0.2227E+01)( 0.8593E+00, 0.2191E+00)( 0.2287E+01, 0.1151E+00)( 0.5590E-02, 0.8736E-02)( 0.4529E+01, 0.2786E+01)( ( 0.4969E+00, 0.1318E+00)( -0.2093E+00, 0.2064E+00)( 0.1297E+01, 0.2403E+01)( 0.8958E+00, 0.2357E+00)( 0.2318E+01, 0.1221E+00)( 0.1866E-02, 0.7668E-02)( 0.4303E+01, 0.2974E+01)( ( 0.5354E+00, 0.1318E+00)( -0.1937E+00, 0.1972E+00)( 0.1003E+01, 0.2481E+01)( 0.9295E+00, 0.2497E+00)( 0.2346E+01, 0.1283E+00)( -0.2908E-03, 0.5376E-02)( 0.4084E+01, 0.3062E+01)( ( 0.5690E+00, 0.1318E+00)( -0.1810E+00, 0.1885E+00)( 0.7498E+00, 0.2493E+01)( 0.9609E+00, 0.2618E+00)( 0.2371E+01, 0.1338E+00)( -0.1191E-02, 0.3227E-02)( 0.3900E+01, 0.3081E+01)( ( 0.5976E+00, 0.1318E+00)( -0.1700E+00, 0.1810E+00)( 0.5464E+00, 0.2466E+01)( 0.9898E+00, 0.2727E+00)( 0.2394E+01, 0.1386E+00)( -0.1486E-02, 0.1558E-02)( 0.3759E+01, 0.3060E+01)( ( 0.6209E+00, 0.1318E+00)( -0.1607E+00, 0.1752E+00)( 0.3928E+00, 0.2420E+01)( 0.1015E+01, 0.2826E+00)( 0.2413E+01, 0.1427E+00)( -0.1526E-02, 0.3437E-03)( 0.3659E+01, 0.3021E+01)( ( 0.6389E+00, 0.1318E+00)( -0.1533E+00, 0.1712E+00)( 0.2848E+00, 0.2373E+01)( 0.1036E+01, 0.2913E+00)( 0.2429E+01, 0.1462E+00)( -0.1487E-02, -0.4879E-03)( 0.3595E+01, 0.2981E+01)( ( 0.6514E+00, 0.1318E+00)( -0.1481E+00, 0.1686E+00)( 0.2160E+00, 0.2334E+01)( 0.1051E+01, 0.2980E+00)( 0.2440E+01, 0.1487E+00)( -0.1449E-02, -0.1012E-02)( 0.3557E+01, 0.2948E+01)( ( 0.6584E+00, 0.1318E+00)( -0.1451E+00, 0.1674E+00)( 0.1802E+00, 0.2311E+01)( 0.1059E+01, 0.3020E+00)( 0.2446E+01, 0.1501E+00)( -0.1431E-02, -0.1287E-02)( 0.3539E+01, 0.2929E+01)( ( 0.6635E+00, 0.1318E+00)( -0.1430E+00, 0.1665E+00)( 0.1556E+00, 0.2293E+01)( 0.1065E+01, 0.3051E+00)( 0.2450E+01, 0.1512E+00)( -0.1421E-02, -0.1478E-02)( 0.3527E+01, 0.2914E+01)( ( 0.6771E+00, 0.1318E+00)( -0.1371E+00, 0.1644E+00)( 0.9439E-01, 0.2243E+01)( 0.1082E+01, 0.3140E+00)( 0.2463E+01, 0.1543E+00)( -0.1420E-02, -0.1975E-02)( 0.3501E+01, 0.2874E+01)( ( 0.6984E+00, 0.1318E+00)( -0.1283E+00, 0.1622E+00)( 0.1622E-01, 0.2163E+01)( 0.1109E+01, 0.3301E+00)( 0.2483E+01, 0.1595E+00)( -0.1522E-02, -0.2731E-02)( 0.3478E+01, 0.2812E+01)( ( 0.7223E+00, 0.1318E+00)( -0.1189E+00, 0.1610E+00)( -0.4791E-01, 0.2077E+01)( 0.1139E+01, 0.3513E+00)( 0.2505E+01, 0.1662E+00)( -0.1812E-02, -0.3696E-02)( 0.3476E+01, 0.2752E+01)( ( 0.7425E+00, 0.1318E+00)( -0.1120E+00, 0.1610E+00)( -0.8758E-01, 0.2015E+01)( 0.1163E+01, 0.3720E+00)( 0.2525E+01, 0.1724E+00)( -0.2148E-02, -0.4752E-02)( 0.3486E+01, 0.2715E+01)( ( 0.7574E+00, 0.1318E+00)( -0.1076E+00, 0.1614E+00)( -0.1123E+00, 0.1977E+01)( 0.1180E+01, 0.3886E+00)( 0.2539E+01, 0.1774E+00)( -0.2379E-02, -0.5724E-02)( 0.3497E+01, 0.2698E+01)( ( 0.7499E+00, 0.1224E+00)( -0.1093E+00, 0.1583E+00)( -0.1244E+00, 0.2009E+01)( 0.1183E+01, 0.3692E+00)( 0.2535E+01, 0.1657E+00)( -0.2892E-02, -0.5025E-02)( 0.3481E+01, 0.2697E+01)( ( 0.7499E+00, 0.1035E+00)( -0.1075E+00, 0.1524E+00)( -0.1751E+00, 0.2024E+01)( 0.1205E+01, 0.3459E+00)( 0.2541E+01, 0.1470E+00)( -0.4182E-02, -0.4357E-02)( 0.3460E+01, 0.2665E+01)( ( 0.7499E+00, 0.8470E-01)( -0.1036E+00, 0.1458E+00)( -0.2276E+00, 0.2013E+01)( 0.1231E+01, 0.3203E+00)( 0.2548E+01, 0.1276E+00)( -0.5480E-02, -0.3095E-02)( 0.3442E+01, 0.2604E+01)( ( 0.7499E+00, 0.6588E-01)( -0.9649E-01, 0.1379E+00)( -0.2802E+00, 0.1955E+01)( 0.1261E+01, 0.2914E+00)( 0.2555E+01, 0.1072E+00)( -0.6652E-02, -0.8491E-03)( 0.3432E+01, 0.2491E+01)( ( 0.7499E+00, 0.4706E-01)( -0.8402E-01, 0.1273E+00)( -0.3298E+00, 0.1812E+01)( 0.1297E+01, 0.2570E+00)( 0.2562E+01, 0.8488E-01)( -0.7350E-02, 0.3088E-02)( 0.3438E+01, 0.2285E+01)( ( 0.7499E+00, 0.2823E-01)( -0.6210E-01, 0.1101E+00)( -0.3696E+00, 0.1510E+01)( 0.1347E+01, 0.2129E+00)( 0.2571E+01, 0.5917E-01)( -0.6483E-02, 0.1011E-01)( 0.3479E+01, 0.1902E+01)( ( 0.7499E+00, 0.9412E-02)( -0.2128E-01, 0.7498E-01)( -0.3716E+00, 0.9301E+00)( 0.1428E+01, 0.1575E+00)( 0.2580E+01, 0.2671E-01)( 0.2019E-02, 0.2442E-01)( 0.3617E+01, 0.1214E+01)( #Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kk # I1 : 32 # ISPIN : 1 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( -0.3201E+00, -0.3716E-03)( -0.7412E+00, -0.6730E-03)( -0.9690E+00, -0.6478E-03)( -0.1094E+01, -0.5333E-03)( 0.2472E-01, 0.2377E-03)( -0.3100E+01, -0.1988E-02)( ( -0.1200E+01, 0.1703E-01)( -0.3201E+00, -0.1885E-02)( -0.7412E+00, -0.3414E-02)( -0.9691E+00, -0.3285E-02)( -0.1094E+01, -0.2704E-02)( 0.2476E-01, 0.1203E-02)( -0.3100E+01, -0.1008E-01)( ( -0.1200E+01, 0.3914E-01)( -0.3201E+00, -0.4316E-02)( -0.7413E+00, -0.7804E-02)( -0.9692E+00, -0.7501E-02)( -0.1095E+01, -0.6170E-02)( 0.2494E-01, 0.2718E-02)( -0.3100E+01, -0.2307E-01)( ( -0.1200E+01, 0.6588E-01)( -0.3201E+00, -0.7203E-02)( -0.7414E+00, -0.1299E-01)( -0.9695E+00, -0.1246E-01)( -0.1095E+01, -0.1023E-01)( 0.2529E-01, 0.4420E-02)( -0.3101E+01, -0.3846E-01)( ( -0.1200E+01, 0.9262E-01)( -0.3200E+00, -0.1002E-01)( -0.7416E+00, -0.1801E-01)( -0.9698E+00, -0.1722E-01)( -0.1095E+01, -0.1413E-01)( 0.2571E-01, 0.5946E-02)( -0.3101E+01, -0.5343E-01)( ( -0.1200E+01, 0.1147E+00)( -0.3200E+00, -0.1230E-01)( -0.7416E+00, -0.2204E-01)( 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-0.1090E+01, -0.3903E+00)( -0.1481E+01, -0.2461E+00)( -0.1523E+01, -0.1225E+00)( -0.1151E+00, 0.1079E+00)( -0.4674E+01, -0.8397E+00)( ( 0.7499E+00, 0.9412E-02)( -0.4855E+00, -0.9685E-01)( -0.1195E+01, -0.3060E+00)( -0.1526E+01, -0.1282E+00)( -0.1543E+01, -0.8347E-01)( -0.1203E+00, 0.5181E-01)( -0.4870E+01, -0.5628E+00)( #Vac0 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kk # I1 : 32 # ISPIN : 2 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( 0.3201E+00, 0.3716E-03)( 0.7412E+00, 0.6730E-03)( 0.9690E+00, 0.6478E-03)( 0.1094E+01, 0.5333E-03)( -0.2472E-01, -0.2377E-03)( 0.3100E+01, 0.1988E-02)( ( -0.1200E+01, 0.1703E-01)( 0.3201E+00, 0.1885E-02)( 0.7412E+00, 0.3414E-02)( 0.9691E+00, 0.3285E-02)( 0.1094E+01, 0.2704E-02)( -0.2476E-01, -0.1203E-02)( 0.3100E+01, 0.1008E-01)( ( -0.1200E+01, 0.3914E-01)( 0.3201E+00, 0.4316E-02)( 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0.7649E+00, 0.2646E-01)( 0.9918E+00, 0.2411E-01)( 0.1113E+01, 0.1906E-01)( -0.3234E-01, -0.7181E-02)( 0.3171E+01, 0.7789E-01)( ( -0.1037E+01, 0.1318E+00)( 0.3377E+00, 0.1608E-01)( 0.7725E+00, 0.2722E-01)( 0.9987E+00, 0.2449E-01)( 0.1119E+01, 0.1917E-01)( -0.3431E-01, -0.7266E-02)( 0.3193E+01, 0.7970E-01)( ( -0.9938E+00, 0.1318E+00)( 0.3430E+00, 0.1689E-01)( 0.7814E+00, 0.2824E-01)( 0.1007E+01, 0.2504E-01)( 0.1125E+01, 0.1937E-01)( -0.3658E-01, -0.7480E-02)( 0.3219E+01, 0.8206E-01)( ( -0.9464E+00, 0.1318E+00)( 0.3491E+00, 0.1793E-01)( 0.7916E+00, 0.2954E-01)( 0.1016E+01, 0.2577E-01)( 0.1132E+01, 0.1968E-01)( -0.3920E-01, -0.7849E-02)( 0.3249E+01, 0.8507E-01)( ( -0.8949E+00, 0.1318E+00)( 0.3562E+00, 0.1924E-01)( 0.8032E+00, 0.3119E-01)( 0.1026E+01, 0.2671E-01)( 0.1139E+01, 0.2010E-01)( -0.4222E-01, -0.8408E-02)( 0.3282E+01, 0.8884E-01)( ( -0.8397E+00, 0.1318E+00)( 0.3643E+00, 0.2091E-01)( 0.8165E+00, 0.3328E-01)( 0.1037E+01, 0.2789E-01)( 0.1148E+01, 0.2064E-01)( -0.4572E-01, 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0.9464E+00, 0.7028E-01)( 0.1137E+01, 0.4605E-01)( 0.1217E+01, 0.2848E-01)( -0.8708E-01, -0.3011E-01)( 0.3665E+01, 0.1701E+00)( ( -0.3779E+00, 0.1318E+00)( 0.4752E+00, 0.7678E-01)( 0.9813E+00, 0.8999E-01)( 0.1161E+01, 0.5437E-01)( 0.1232E+01, 0.3177E-01)( -0.1000E+00, -0.4361E-01)( 0.3750E+01, 0.2093E+00)( ( -0.3060E+00, 0.1318E+00)( 0.4953E+00, 0.1143E+00)( 0.1019E+01, 0.1237E+00)( 0.1187E+01, 0.6765E-01)( 0.1248E+01, 0.3688E-01)( -0.1126E+00, -0.6781E-01)( 0.3837E+01, 0.2747E+00)( ( -0.2339E+00, 0.1318E+00)( 0.4901E+00, 0.1666E+00)( 0.1048E+01, 0.1803E+00)( 0.1212E+01, 0.8851E-01)( 0.1263E+01, 0.4462E-01)( -0.1133E+00, -0.1070E+00)( 0.3900E+01, 0.3731E+00)( ( -0.1620E+00, 0.1318E+00)( 0.4486E+00, 0.1953E+00)( 0.1038E+01, 0.2501E+00)( 0.1227E+01, 0.1144E+00)( 0.1275E+01, 0.5335E-01)( -0.8419E-01, -0.1472E+00)( 0.3905E+01, 0.4660E+00)( ( -0.9077E-01, 0.1318E+00)( 0.4173E+00, 0.1780E+00)( 0.9875E+00, 0.2782E+00)( 0.1234E+01, 0.1339E+00)( 0.1284E+01, 0.5820E-01)( -0.3472E-01, 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0.3750E+00)( 0.1458E+01, 0.1669E+00)( 0.8109E-01, -0.1758E+00)( 0.4243E+01, 0.1241E+01)( ( 0.6635E+00, 0.1318E+00)( 0.3755E+00, 0.3275E+00)( 0.9662E+00, 0.5436E+00)( 0.1364E+01, 0.3750E+00)( 0.1459E+01, 0.1677E+00)( 0.8309E-01, -0.1744E+00)( 0.4248E+01, 0.1239E+01)( ( 0.6771E+00, 0.1318E+00)( 0.3803E+00, 0.3243E+00)( 0.9674E+00, 0.5380E+00)( 0.1366E+01, 0.3751E+00)( 0.1462E+01, 0.1698E+00)( 0.8806E-01, -0.1706E+00)( 0.4263E+01, 0.1237E+01)( ( 0.6984E+00, 0.1318E+00)( 0.3892E+00, 0.3213E+00)( 0.9719E+00, 0.5316E+00)( 0.1370E+01, 0.3763E+00)( 0.1467E+01, 0.1733E+00)( 0.9443E-01, -0.1647E+00)( 0.4292E+01, 0.1238E+01)( ( 0.7223E+00, 0.1318E+00)( 0.4007E+00, 0.3209E+00)( 0.9796E+00, 0.5285E+00)( 0.1377E+01, 0.3802E+00)( 0.1473E+01, 0.1780E+00)( 0.9985E-01, -0.1587E+00)( 0.4330E+01, 0.1249E+01)( ( 0.7425E+00, 0.1318E+00)( 0.4111E+00, 0.3237E+00)( 0.9867E+00, 0.5296E+00)( 0.1384E+01, 0.3863E+00)( 0.1478E+01, 0.1828E+00)( 0.1035E+00, -0.1547E+00)( 0.4363E+01, 0.1268E+01)( ( 0.7574E+00, 0.1318E+00)( 0.4187E+00, 0.3275E+00)( 0.9914E+00, 0.5325E+00)( 0.1388E+01, 0.3926E+00)( 0.1481E+01, 0.1868E+00)( 0.1061E+00, -0.1526E+00)( 0.4386E+01, 0.1287E+01)( ( 0.7499E+00, 0.1224E+00)( 0.4173E+00, 0.3203E+00)( 0.9911E+00, 0.5276E+00)( 0.1390E+01, 0.3861E+00)( 0.1482E+01, 0.1824E+00)( 0.1061E+00, -0.1551E+00)( 0.4387E+01, 0.1261E+01)( ( 0.7499E+00, 0.1035E+00)( 0.4227E+00, 0.3080E+00)( 0.9965E+00, 0.5186E+00)( 0.1399E+01, 0.3777E+00)( 0.1488E+01, 0.1771E+00)( 0.1086E+00, -0.1568E+00)( 0.4415E+01, 0.1225E+01)( ( 0.7499E+00, 0.8470E-01)( 0.4292E+00, 0.2919E+00)( 0.1005E+01, 0.5049E+00)( 0.1411E+01, 0.3647E+00)( 0.1494E+01, 0.1703E+00)( 0.1107E+00, -0.1559E+00)( 0.4451E+01, 0.1176E+01)( ( 0.7499E+00, 0.6588E-01)( 0.4373E+00, 0.2702E+00)( 0.1020E+01, 0.4836E+00)( 0.1427E+01, 0.3439E+00)( 0.1502E+01, 0.1609E+00)( 0.1124E+00, -0.1504E+00)( 0.4498E+01, 0.1108E+01)( ( 0.7499E+00, 0.4706E-01)( 0.4485E+00, 0.2388E+00)( 0.1045E+01, 0.4488E+00)( 0.1449E+01, 0.3088E+00)( 0.1511E+01, 0.1465E+00)( 0.1137E+00, -0.1368E+00)( 0.4567E+01, 0.1006E+01)( ( 0.7499E+00, 0.2823E-01)( 0.4643E+00, 0.1887E+00)( 0.1090E+01, 0.3903E+00)( 0.1481E+01, 0.2461E+00)( 0.1523E+01, 0.1225E+00)( 0.1151E+00, -0.1079E+00)( 0.4674E+01, 0.8397E+00)( ( 0.7499E+00, 0.9412E-02)( 0.4855E+00, 0.9685E-01)( 0.1195E+01, 0.3060E+00)( 0.1526E+01, 0.1282E+00)( 0.1543E+01, 0.8347E-01)( 0.1203E+00, -0.5181E-01)( 0.4870E+01, 0.5628E+00)( #Sb51 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kk # I1 : 33 # ISPIN : 1 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( -0.3241E+00, -0.6576E-03)( -0.6009E+00, -0.9365E-03)( 0.7459E+01, -0.1563E+00)( -0.1611E+01, -0.7956E-03)( -0.2802E-02, -0.4430E-05)( 0.4920E+01, -0.1587E+00)( ( -0.1200E+01, 0.1703E-01)( -0.3240E+00, -0.3339E-02)( -0.6009E+00, -0.4756E-02)( 0.7386E+01, -0.7864E+00)( -0.1611E+01, -0.4041E-02)( -0.2803E-02, -0.2239E-04)( 0.4847E+01, -0.7985E+00)( ( -0.1200E+01, 0.3914E-01)( -0.3239E+00, -0.7670E-02)( -0.6008E+00, -0.1093E-01)( 0.7076E+01, -0.1737E+01)( -0.1611E+01, -0.9288E-02)( -0.2807E-02, -0.5040E-04)( 0.4537E+01, -0.1765E+01)( ( -0.1200E+01, 0.6588E-01)( -0.3235E+00, -0.1289E-01)( -0.6005E+00, -0.1838E-01)( 0.6460E+01, -0.2686E+01)( -0.1611E+01, -0.1563E-01)( -0.2815E-02, -0.8124E-04)( 0.3923E+01, -0.2733E+01)( ( -0.1200E+01, 0.9262E-01)( -0.3228E+00, -0.1807E-01)( -0.6000E+00, -0.2581E-01)( 0.5705E+01, -0.3372E+01)( -0.1611E+01, -0.2196E-01)( -0.2825E-02, -0.1080E-03)( 0.3168E+01, -0.3437E+01)( ( -0.1200E+01, 0.1147E+00)( -0.3222E+00, -0.2232E-01)( -0.5995E+00, -0.3194E-01)( 0.5055E+01, -0.3748E+01)( -0.1611E+01, -0.2719E-01)( -0.2832E-02, -0.1271E-03)( 0.2519E+01, -0.3830E+01)( ( -0.1200E+01, 0.1284E+00)( -0.3217E+00, -0.2493E-01)( -0.5991E+00, -0.3571E-01)( 0.4663E+01, -0.3908E+01)( -0.1610E+01, -0.3043E-01)( -0.2837E-02, -0.1378E-03)( 0.2128E+01, -0.3999E+01)( ( -0.1198E+01, 0.1318E+00)( -0.3219E+00, -0.2563E-01)( -0.5995E+00, -0.3669E-01)( 0.4554E+01, -0.3894E+01)( -0.1611E+01, -0.3124E-01)( -0.2839E-02, -0.1398E-03)( 0.2019E+01, -0.3988E+01)( ( -0.1191E+01, 0.1318E+00)( -0.3232E+00, -0.2590E-01)( -0.6014E+00, -0.3689E-01)( 0.4488E+01, -0.3708E+01)( -0.1612E+01, -0.3134E-01)( -0.2844E-02, -0.1379E-03)( 0.1948E+01, -0.3802E+01)( ( -0.1179E+01, 0.1318E+00)( -0.3257E+00, -0.2638E-01)( -0.6049E+00, -0.3726E-01)( 0.4362E+01, -0.3401E+01)( -0.1615E+01, -0.3153E-01)( -0.2854E-02, -0.1348E-03)( 0.1813E+01, -0.3496E+01)( ( -0.1161E+01, 0.1318E+00)( -0.3292E+00, -0.2711E-01)( -0.6100E+00, -0.3780E-01)( 0.4170E+01, -0.3015E+01)( -0.1620E+01, -0.3179E-01)( -0.2868E-02, -0.1314E-03)( 0.1608E+01, -0.3112E+01)( ( -0.1138E+01, 0.1318E+00)( -0.3340E+00, -0.2810E-01)( -0.6167E+00, -0.3854E-01)( 0.3916E+01, -0.2597E+01)( -0.1625E+01, -0.3214E-01)( -0.2887E-02, -0.1283E-03)( 0.1337E+01, -0.2696E+01)( ( -0.1109E+01, 0.1318E+00)( -0.3401E+00, -0.2940E-01)( -0.6251E+00, -0.3948E-01)( 0.3613E+01, -0.2186E+01)( -0.1632E+01, -0.3258E-01)( -0.2911E-02, -0.1264E-03)( 0.1012E+01, -0.2288E+01)( ( -0.1075E+01, 0.1318E+00)( -0.3476E+00, -0.3106E-01)( -0.6352E+00, -0.4066E-01)( 0.3278E+01, -0.1811E+01)( -0.1641E+01, -0.3311E-01)( -0.2940E-02, -0.1260E-03)( 0.6514E+00, -0.1916E+01)( ( -0.1037E+01, 0.1318E+00)( -0.3567E+00, -0.3315E-01)( -0.6471E+00, -0.4211E-01)( 0.2932E+01, -0.1486E+01)( -0.1650E+01, -0.3374E-01)( -0.2974E-02, -0.1277E-03)( 0.2746E+00, -0.1595E+01)( ( -0.9938E+00, 0.1318E+00)( -0.3676E+00, -0.3578E-01)( -0.6610E+00, -0.4386E-01)( 0.2591E+01, -0.1214E+01)( -0.1662E+01, -0.3447E-01)( -0.3015E-02, -0.1317E-03)( -0.1020E+00, -0.1328E+01)( ( -0.9464E+00, 0.1318E+00)( -0.3806E+00, -0.3910E-01)( -0.6770E+00, -0.4598E-01)( 0.2267E+01, -0.9928E+00)( -0.1674E+01, -0.3532E-01)( -0.3061E-02, -0.1381E-03)( -0.4674E+00, -0.1113E+01)( ( -0.8949E+00, 0.1318E+00)( -0.3961E+00, -0.4330E-01)( -0.6952E+00, -0.4854E-01)( 0.1967E+01, 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-0.3456E+00)( -0.2501E+01, -0.1541E+00)( 0.1572E-01, -0.2006E-02)( -0.4196E+01, -0.2661E+01)( ( 0.7499E+00, 0.8470E-01)( 0.2561E+00, -0.2634E+00)( -0.1199E+01, -0.1890E+01)( -0.9034E+00, -0.3165E+00)( -0.2506E+01, -0.1350E+00)( 0.1768E-01, -0.2334E-02)( -0.4334E+01, -0.2608E+01)( ( 0.7499E+00, 0.6588E-01)( 0.2844E+00, -0.2564E+00)( -0.1412E+01, -0.1856E+01)( -0.9043E+00, -0.2820E+00)( -0.2511E+01, -0.1145E+00)( 0.1991E-01, -0.2535E-02)( -0.4523E+01, -0.2511E+01)( ( 0.7499E+00, 0.4706E-01)( 0.3212E+00, -0.2397E+00)( -0.1709E+01, -0.1760E+01)( -0.9037E+00, -0.2386E+00)( -0.2516E+01, -0.9208E-01)( 0.2251E-01, -0.2414E-02)( -0.4785E+01, -0.2333E+01)( ( 0.7499E+00, 0.2823E-01)( 0.3691E+00, -0.2014E+00)( -0.2130E+01, -0.1543E+01)( -0.9030E+00, -0.1798E+00)( -0.2522E+01, -0.6611E-01)( 0.2567E-01, -0.1613E-02)( -0.5160E+01, -0.1992E+01)( ( 0.7499E+00, 0.9412E-02)( 0.4293E+00, -0.1156E+00)( -0.2765E+01, -0.1116E+01)( -0.9062E+00, -0.9628E-01)( -0.2530E+01, -0.3421E-01)( 0.3025E-01, 0.2636E-03)( -0.5741E+01, -0.1362E+01)( #Sb51 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kk # I1 : 33 # ISPIN : 2 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( 0.3241E+00, 0.6576E-03)( 0.6009E+00, 0.9365E-03)( -0.7459E+01, 0.1563E+00)( 0.1611E+01, 0.7956E-03)( 0.2802E-02, 0.4430E-05)( -0.4920E+01, 0.1587E+00)( ( -0.1200E+01, 0.1703E-01)( 0.3240E+00, 0.3339E-02)( 0.6009E+00, 0.4756E-02)( -0.7386E+01, 0.7864E+00)( 0.1611E+01, 0.4041E-02)( 0.2803E-02, 0.2239E-04)( -0.4847E+01, 0.7985E+00)( ( -0.1200E+01, 0.3914E-01)( 0.3239E+00, 0.7670E-02)( 0.6008E+00, 0.1093E-01)( -0.7076E+01, 0.1737E+01)( 0.1611E+01, 0.9288E-02)( 0.2807E-02, 0.5040E-04)( -0.4537E+01, 0.1765E+01)( ( -0.1200E+01, 0.6588E-01)( 0.3235E+00, 0.1289E-01)( 0.6005E+00, 0.1838E-01)( -0.6460E+01, 0.2686E+01)( 0.1611E+01, 0.1563E-01)( 0.2815E-02, 0.8124E-04)( -0.3923E+01, 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0.3351E+00)( 0.1652E+01, 0.1534E+01)( 0.6115E+00, 0.2448E+00)( 0.2240E+01, 0.1131E+00)( 0.3000E-02, 0.1047E-01)( 0.4231E+01, 0.2238E+01)( ( 0.4539E+00, 0.1318E+00)( -0.2268E+00, 0.3164E+00)( 0.1429E+01, 0.1715E+01)( 0.6585E+00, 0.2709E+00)( 0.2270E+01, 0.1230E+00)( 0.4342E-03, 0.1109E-01)( 0.4131E+01, 0.2436E+01)( ( 0.4969E+00, 0.1318E+00)( -0.1938E+00, 0.3106E+00)( 0.1205E+01, 0.1785E+01)( 0.6968E+00, 0.2961E+00)( 0.2298E+01, 0.1317E+00)( -0.1681E-02, 0.1083E-01)( 0.4004E+01, 0.2534E+01)( ( 0.5354E+00, 0.1318E+00)( -0.1731E+00, 0.3121E+00)( 0.1029E+01, 0.1776E+01)( 0.7268E+00, 0.3188E+00)( 0.2323E+01, 0.1389E+00)( -0.3263E-02, 0.1042E-01)( 0.3902E+01, 0.2557E+01)( ( 0.5690E+00, 0.1318E+00)( -0.1629E+00, 0.3172E+00)( 0.9161E+00, 0.1732E+01)( 0.7496E+00, 0.3374E+00)( 0.2346E+01, 0.1449E+00)( -0.4683E-02, 0.1010E-01)( 0.3844E+01, 0.2541E+01)( ( 0.5976E+00, 0.1318E+00)( -0.1615E+00, 0.3225E+00)( 0.8597E+00, 0.1684E+01)( 0.7670E+00, 0.3508E+00)( 0.2366E+01, 0.1498E+00)( -0.6085E-02, 0.9728E-02)( 0.3825E+01, 0.2517E+01)( ( 0.6209E+00, 0.1318E+00)( -0.1656E+00, 0.3255E+00)( 0.8406E+00, 0.1651E+01)( 0.7807E+00, 0.3595E+00)( 0.2383E+01, 0.1537E+00)( -0.7376E-02, 0.9230E-02)( 0.3831E+01, 0.2498E+01)( ( 0.6389E+00, 0.1318E+00)( -0.1716E+00, 0.3257E+00)( 0.8404E+00, 0.1634E+01)( 0.7917E+00, 0.3645E+00)( 0.2397E+01, 0.1569E+00)( -0.8422E-02, 0.8667E-02)( 0.3849E+01, 0.2490E+01)( ( 0.6514E+00, 0.1318E+00)( -0.1769E+00, 0.3242E+00)( 0.8462E+00, 0.1629E+01)( 0.7998E+00, 0.3672E+00)( 0.2407E+01, 0.1591E+00)( -0.9153E-02, 0.8166E-02)( 0.3867E+01, 0.2488E+01)( ( 0.6584E+00, 0.1318E+00)( -0.1801E+00, 0.3228E+00)( 0.8510E+00, 0.1630E+01)( 0.8046E+00, 0.3684E+00)( 0.2412E+01, 0.1603E+00)( -0.9554E-02, 0.7846E-02)( 0.3878E+01, 0.2489E+01)( ( 0.6635E+00, 0.1318E+00)( -0.1824E+00, 0.3214E+00)( 0.8551E+00, 0.1631E+01)( 0.8082E+00, 0.3692E+00)( 0.2416E+01, 0.1613E+00)( -0.9839E-02, 0.7597E-02)( 0.3887E+01, 0.2491E+01)( ( 0.6771E+00, 0.1318E+00)( -0.1889E+00, 0.3164E+00)( 0.8677E+00, 0.1642E+01)( 0.8186E+00, 0.3711E+00)( 0.2428E+01, 0.1639E+00)( -0.1058E-01, 0.6845E-02)( 0.3914E+01, 0.2500E+01)( ( 0.6984E+00, 0.1318E+00)( -0.1981E+00, 0.3051E+00)( 0.8873E+00, 0.1679E+01)( 0.8372E+00, 0.3734E+00)( 0.2446E+01, 0.1682E+00)( -0.1160E-01, 0.5477E-02)( 0.3961E+01, 0.2531E+01)( ( 0.7223E+00, 0.1318E+00)( -0.2052E+00, 0.2885E+00)( 0.8994E+00, 0.1750E+01)( 0.8615E+00, 0.3766E+00)( 0.2467E+01, 0.1738E+00)( -0.1250E-01, 0.3715E-02)( 0.4010E+01, 0.2592E+01)( ( 0.7425E+00, 0.1318E+00)( -0.2079E+00, 0.2726E+00)( 0.8911E+00, 0.1831E+01)( 0.8849E+00, 0.3809E+00)( 0.2486E+01, 0.1791E+00)( -0.1303E-01, 0.2096E-02)( 0.4041E+01, 0.2666E+01)( ( 0.7574E+00, 0.1318E+00)( -0.2079E+00, 0.2608E+00)( 0.8695E+00, 0.1900E+01)( 0.9032E+00, 0.3855E+00)( 0.2500E+01, 0.1835E+00)( -0.1329E-01, 0.8619E-03)( 0.4051E+01, 0.2730E+01)( ( 0.7499E+00, 0.1224E+00)( -0.2159E+00, 0.2667E+00)( 0.9287E+00, 0.1877E+01)( 0.8965E+00, 0.3712E+00)( 0.2495E+01, 0.1724E+00)( -0.1397E-01, 0.1655E-02)( 0.4091E+01, 0.2689E+01)( ( 0.7499E+00, 0.1035E+00)( -0.2339E+00, 0.2660E+00)( 0.1044E+01, 0.1893E+01)( 0.9008E+00, 0.3456E+00)( 0.2501E+01, 0.1541E+00)( -0.1572E-01, 0.2006E-02)( 0.4196E+01, 0.2661E+01)( ( 0.7499E+00, 0.8470E-01)( -0.2561E+00, 0.2634E+00)( 0.1199E+01, 0.1890E+01)( 0.9034E+00, 0.3165E+00)( 0.2506E+01, 0.1350E+00)( -0.1768E-01, 0.2334E-02)( 0.4334E+01, 0.2608E+01)( ( 0.7499E+00, 0.6588E-01)( -0.2844E+00, 0.2564E+00)( 0.1412E+01, 0.1856E+01)( 0.9043E+00, 0.2820E+00)( 0.2511E+01, 0.1145E+00)( -0.1991E-01, 0.2535E-02)( 0.4523E+01, 0.2511E+01)( ( 0.7499E+00, 0.4706E-01)( -0.3212E+00, 0.2397E+00)( 0.1709E+01, 0.1760E+01)( 0.9037E+00, 0.2386E+00)( 0.2516E+01, 0.9208E-01)( -0.2251E-01, 0.2414E-02)( 0.4785E+01, 0.2333E+01)( ( 0.7499E+00, 0.2823E-01)( -0.3691E+00, 0.2014E+00)( 0.2130E+01, 0.1543E+01)( 0.9030E+00, 0.1798E+00)( 0.2522E+01, 0.6611E-01)( -0.2567E-01, 0.1613E-02)( 0.5160E+01, 0.1992E+01)( ( 0.7499E+00, 0.9412E-02)( -0.4293E+00, 0.1156E+00)( 0.2765E+01, 0.1116E+01)( 0.9062E+00, 0.9628E-01)( 0.2530E+01, 0.3421E-01)( -0.3025E-01, -0.2636E-03)( 0.5741E+01, 0.1362E+01)( #Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kk # I1 : 34 # ISPIN : 1 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( -0.3133E+00, -0.3380E-03)( -0.7285E+00, -0.6092E-03)( -0.9566E+00, -0.5830E-03)( -0.1084E+01, -0.4740E-03)( 0.7579E-02, 0.8712E-04)( -0.3075E+01, -0.1917E-02)( ( -0.1200E+01, 0.1703E-01)( -0.3133E+00, -0.1715E-02)( -0.7285E+00, -0.3090E-02)( -0.9566E+00, -0.2956E-02)( -0.1084E+01, -0.2404E-02)( 0.7596E-02, 0.4405E-03)( -0.3075E+01, -0.9725E-02)( ( -0.1200E+01, 0.3914E-01)( -0.3133E+00, -0.3928E-02)( -0.7286E+00, -0.7067E-02)( -0.9568E+00, -0.6755E-02)( -0.1084E+01, -0.5490E-02)( 0.7669E-02, 0.9940E-03)( -0.3075E+01, -0.2224E-01)( ( -0.1200E+01, 0.6588E-01)( -0.3133E+00, -0.6559E-02)( -0.7287E+00, -0.1177E-01)( 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-0.9873E+00, -0.4156E+00)( -0.1359E+01, -0.3072E+00)( -0.1464E+01, -0.1341E+00)( -0.7581E-01, 0.8126E-01)( -0.4323E+01, -0.1031E+01)( ( 0.7499E+00, 0.4706E-01)( -0.4351E+00, -0.2263E+00)( -0.9887E+00, -0.3740E+00)( -0.1359E+01, -0.2767E+00)( -0.1467E+01, -0.1217E+00)( -0.8787E-01, 0.7415E-01)( -0.4338E+01, -0.9245E+00)( ( 0.7499E+00, 0.2823E-01)( -0.4372E+00, -0.1851E+00)( -0.1000E+01, -0.3037E+00)( -0.1362E+01, -0.2235E+00)( -0.1472E+01, -0.1012E+00)( -0.1028E+00, 0.5827E-01)( -0.4374E+01, -0.7552E+00)( ( 0.7499E+00, 0.9412E-02)( -0.4588E+00, -0.1315E+00)( -0.1042E+01, -0.1836E+00)( -0.1375E+01, -0.1335E+00)( -0.1480E+01, -0.6375E-01)( -0.1199E+00, 0.2453E-01)( -0.4476E+01, -0.4878E+00)( #Vac0 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kk # I1 : 34 # ISPIN : 2 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( 0.3133E+00, 0.3380E-03)( 0.7285E+00, 0.6092E-03)( 0.9566E+00, 0.5830E-03)( 0.1084E+01, 0.4740E-03)( -0.7579E-02, -0.8712E-04)( 0.3075E+01, 0.1917E-02)( ( -0.1200E+01, 0.1703E-01)( 0.3133E+00, 0.1715E-02)( 0.7285E+00, 0.3090E-02)( 0.9566E+00, 0.2956E-02)( 0.1084E+01, 0.2404E-02)( -0.7596E-02, -0.4405E-03)( 0.3075E+01, 0.9725E-02)( ( -0.1200E+01, 0.3914E-01)( 0.3133E+00, 0.3928E-02)( 0.7286E+00, 0.7067E-02)( 0.9568E+00, 0.6755E-02)( 0.1084E+01, 0.5490E-02)( -0.7669E-02, -0.9940E-03)( 0.3075E+01, 0.2224E-01)( ( -0.1200E+01, 0.6588E-01)( 0.3133E+00, 0.6559E-02)( 0.7287E+00, 0.1177E-01)( 0.9570E+00, 0.1123E-01)( 0.1084E+01, 0.9119E-02)( -0.7813E-02, -0.1610E-02)( 0.3075E+01, 0.3707E-01)( ( -0.1200E+01, 0.9262E-01)( 0.3133E+00, 0.9130E-02)( 0.7288E+00, 0.1634E-01)( 0.9572E+00, 0.1555E-01)( 0.1084E+01, 0.1261E-01)( -0.7985E-02, -0.2156E-02)( 0.3076E+01, 0.5147E-01)( ( -0.1200E+01, 0.1147E+00)( 0.3132E+00, 0.1121E-01)( 0.7289E+00, 0.2001E-01)( 0.9574E+00, 0.1901E-01)( 0.1085E+01, 0.1540E-01)( -0.8129E-02, -0.2556E-02)( 0.3076E+01, 0.6308E-01)( ( -0.1200E+01, 0.1284E+00)( 0.3131E+00, 0.1248E-01)( 0.7288E+00, 0.2224E-01)( 0.9575E+00, 0.2111E-01)( 0.1085E+01, 0.1709E-01)( -0.8213E-02, -0.2782E-02)( 0.3076E+01, 0.7013E-01)( ( -0.1198E+01, 0.1318E+00)( 0.3133E+00, 0.1280E-01)( 0.7291E+00, 0.2279E-01)( 0.9577E+00, 0.2161E-01)( 0.1085E+01, 0.1749E-01)( -0.8259E-02, -0.2826E-02)( 0.3077E+01, 0.7185E-01)( ( -0.1191E+01, 0.1318E+00)( 0.3139E+00, 0.1284E-01)( 0.7302E+00, 0.2281E-01)( 0.9588E+00, 0.2158E-01)( 0.1086E+01, 0.1744E-01)( -0.8370E-02, -0.2788E-02)( 0.3080E+01, 0.7189E-01)( ( -0.1179E+01, 0.1318E+00)( 0.3151E+00, 0.1294E-01)( 0.7323E+00, 0.2287E-01)( 0.9607E+00, 0.2155E-01)( 0.1087E+01, 0.1736E-01)( -0.8573E-02, -0.2727E-02)( 0.3087E+01, 0.7200E-01)( ( -0.1161E+01, 0.1318E+00)( 0.3168E+00, 0.1308E-01)( 0.7353E+00, 0.2300E-01)( 0.9635E+00, 0.2155E-01)( 0.1090E+01, 0.1729E-01)( -0.8871E-02, -0.2656E-02)( 0.3096E+01, 0.7226E-01)( ( -0.1138E+01, 0.1318E+00)( 0.3191E+00, 0.1330E-01)( 0.7392E+00, 0.2321E-01)( 0.9672E+00, 0.2159E-01)( 0.1093E+01, 0.1723E-01)( -0.9264E-02, -0.2589E-02)( 0.3109E+01, 0.7275E-01)( ( -0.1109E+01, 0.1318E+00)( 0.3219E+00, 0.1361E-01)( 0.7441E+00, 0.2355E-01)( 0.9717E+00, 0.2172E-01)( 0.1096E+01, 0.1723E-01)( -0.9754E-02, -0.2540E-02)( 0.3124E+01, 0.7356E-01)( ( -0.1075E+01, 0.1318E+00)( 0.3253E+00, 0.1402E-01)( 0.7501E+00, 0.2404E-01)( 0.9772E+00, 0.2195E-01)( 0.1101E+01, 0.1728E-01)( -0.1034E-01, -0.2519E-02)( 0.3143E+01, 0.7477E-01)( ( -0.1037E+01, 0.1318E+00)( 0.3294E+00, 0.1456E-01)( 0.7570E+00, 0.2470E-01)( 0.9835E+00, 0.2230E-01)( 0.1105E+01, 0.1741E-01)( -0.1102E-01, -0.2536E-02)( 0.3164E+01, 0.7644E-01)( ( -0.9938E+00, 0.1318E+00)( 0.3342E+00, 0.1525E-01)( 0.7651E+00, 0.2556E-01)( 0.9908E+00, 0.2279E-01)( 0.1111E+01, 0.1762E-01)( -0.1182E-01, -0.2597E-02)( 0.3189E+01, 0.7862E-01)( ( -0.9464E+00, 0.1318E+00)( 0.3397E+00, 0.1611E-01)( 0.7743E+00, 0.2666E-01)( 0.9990E+00, 0.2343E-01)( 0.1117E+01, 0.1791E-01)( -0.1272E-01, -0.2711E-02)( 0.3218E+01, 0.8140E-01)( ( -0.8949E+00, 0.1318E+00)( 0.3461E+00, 0.1719E-01)( 0.7849E+00, 0.2804E-01)( 0.1008E+01, 0.2423E-01)( 0.1124E+01, 0.1829E-01)( -0.1377E-01, -0.2886E-02)( 0.3250E+01, 0.8486E-01)( ( -0.8397E+00, 0.1318E+00)( 0.3534E+00, 0.1855E-01)( 0.7967E+00, 0.2974E-01)( 0.1018E+01, 0.2522E-01)( 0.1132E+01, 0.1877E-01)( -0.1497E-01, -0.3139E-02)( 0.3286E+01, 0.8913E-01)( ( -0.7810E+00, 0.1318E+00)( 0.3618E+00, 0.2026E-01)( 0.8102E+00, 0.3187E-01)( 0.1030E+01, 0.2642E-01)( 0.1141E+01, 0.1934E-01)( -0.1637E-01, -0.3489E-02)( 0.3326E+01, 0.9441E-01)( ( -0.7193E+00, 0.1318E+00)( 0.3714E+00, 0.2247E-01)( 0.8253E+00, 0.3453E-01)( 0.1042E+01, 0.2790E-01)( 0.1150E+01, 0.2004E-01)( -0.1801E-01, -0.3971E-02)( 0.3371E+01, 0.1010E+00)( ( -0.6548E+00, 0.1318E+00)( 0.3825E+00, 0.2537E-01)( 0.8425E+00, 0.3794E-01)( 0.1056E+01, 0.2971E-01)( 0.1160E+01, 0.2088E-01)( -0.1997E-01, -0.4639E-02)( 0.3421E+01, 0.1093E+00)( ( -0.5880E+00, 0.1318E+00)( 0.3955E+00, 0.2934E-01)( 0.8620E+00, 0.4241E-01)( 0.1072E+01, 0.3196E-01)( 0.1170E+01, 0.2189E-01)( -0.2233E-01, -0.5584E-02)( 0.3477E+01, 0.1200E+00)( ( -0.5194E+00, 0.1318E+00)( 0.4107E+00, 0.3503E-01)( 0.8843E+00, 0.4847E-01)( 0.1088E+01, 0.3485E-01)( 0.1182E+01, 0.2313E-01)( -0.2521E-01, -0.6963E-02)( 0.3540E+01, 0.1345E+00)( ( -0.4492E+00, 0.1318E+00)( 0.4285E+00, 0.4370E-01)( 0.9100E+00, 0.5715E-01)( 0.1107E+01, 0.3866E-01)( 0.1194E+01, 0.2472E-01)( -0.2878E-01, -0.9068E-02)( 0.3611E+01, 0.1552E+00)( ( -0.3779E+00, 0.1318E+00)( 0.4489E+00, 0.5796E-01)( 0.9395E+00, 0.7040E-01)( 0.1128E+01, 0.4399E-01)( 0.1208E+01, 0.2687E-01)( -0.3322E-01, -0.1247E-01)( 0.3691E+01, 0.1867E+00)( ( -0.3060E+00, 0.1318E+00)( 0.4688E+00, 0.8237E-01)( 0.9724E+00, 0.9211E-01)( 0.1151E+01, 0.5197E-01)( 0.1222E+01, 0.2996E-01)( -0.3848E-01, -0.1836E-01)( 0.3776E+01, 0.2380E+00)( ( -0.2339E+00, 0.1318E+00)( 0.4768E+00, 0.1184E+00)( 0.1003E+01, 0.1282E+00)( 0.1176E+01, 0.6467E-01)( 0.1237E+01, 0.3463E-01)( -0.4332E-01, -0.2893E-01)( 0.3849E+01, 0.3169E+00)( ( -0.1620E+00, 0.1318E+00)( 0.4624E+00, 0.1500E+00)( 0.1017E+01, 0.1790E+00)( 0.1198E+01, 0.8413E-01)( 0.1250E+01, 0.4103E-01)( -0.4232E-01, -0.4604E-01)( 0.3885E+01, 0.4081E+00)( ( -0.9077E-01, 0.1318E+00)( 0.4386E+00, 0.1558E+00)( 0.9983E+00, 0.2207E+00)( 0.1211E+01, 0.1055E+00)( 0.1261E+01, 0.4679E-01)( -0.2650E-01, -0.6121E-01)( 0.3882E+01, 0.4675E+00)( ( -0.2059E-01, 0.1318E+00)( 0.4360E+00, 0.1404E+00)( 0.9776E+00, 0.2243E+00)( 0.1220E+01, 0.1197E+00)( 0.1273E+01, 0.4916E-01)( -0.7549E-02, -0.5863E-01)( 0.3899E+01, 0.4750E+00)( ( 0.4808E-01, 0.1318E+00)( 0.4557E+00, 0.1332E+00)( 0.9801E+00, 0.2173E+00)( 0.1229E+01, 0.1329E+00)( 0.1287E+01, 0.5169E-01)( 0.9903E-04, -0.5082E-01)( 0.3952E+01, 0.4842E+00)( ( 0.1148E+00, 0.1318E+00)( 0.4833E+00, 0.1372E+00)( 0.9977E+00, 0.2067E+00)( 0.1236E+01, 0.1371E+00)( 0.1301E+01, 0.5483E-01)( 0.3787E-02, -0.4448E-01)( 0.4021E+01, 0.4913E+00)( ( 0.1793E+00, 0.1318E+00)( 0.5187E+00, 0.1546E+00)( 0.1038E+01, 0.2032E+00)( 0.1254E+01, 0.1333E+00)( 0.1316E+01, 0.5715E-01)( 0.4072E-02, -0.3778E-01)( 0.4131E+01, 0.5104E+00)( ( 0.2410E+00, 0.1318E+00)( 0.5534E+00, 0.1950E+00)( 0.1092E+01, 0.2230E+00)( 0.1286E+01, 0.1365E+00)( 0.1333E+01, 0.5985E-01)( -0.3006E-04, -0.3282E-01)( 0.4265E+01, 0.5815E+00)( ( 0.2997E+00, 0.1318E+00)( 0.5670E+00, 0.2580E+00)( 0.1143E+01, 0.2718E+00)( 0.1322E+01, 0.1535E+00)( 0.1352E+01, 0.6564E-01)( -0.6746E-02, -0.3197E-01)( 0.4377E+01, 0.7170E+00)( ( 0.3550E+00, 0.1318E+00)( 0.5439E+00, 0.3196E+00)( 0.1171E+01, 0.3445E+00)( 0.1351E+01, 0.1815E+00)( 0.1370E+01, 0.7511E-01)( -0.1362E-01, -0.3552E-01)( 0.4423E+01, 0.8852E+00)( ( 0.4064E+00, 0.1318E+00)( 0.5003E+00, 0.3527E+00)( 0.1163E+01, 0.4198E+00)( 0.1371E+01, 0.2146E+00)( 0.1385E+01, 0.8643E-01)( -0.1891E-01, -0.4279E-01)( 0.4401E+01, 0.1031E+01)( ( 0.4539E+00, 0.1318E+00)( 0.4618E+00, 0.3593E+00)( 0.1130E+01, 0.4743E+00)( 0.1381E+01, 0.2479E+00)( 0.1397E+01, 0.9747E-01)( -0.2144E-01, -0.5263E-01)( 0.4348E+01, 0.1126E+01)( ( 0.4969E+00, 0.1318E+00)( 0.4375E+00, 0.3538E+00)( 0.1092E+01, 0.5038E+00)( 0.1383E+01, 0.2774E+00)( 0.1406E+01, 0.1074E+00)( -0.2071E-01, -0.6367E-01)( 0.4299E+01, 0.1179E+01)( ( 0.5354E+00, 0.1318E+00)( 0.4246E+00, 0.3466E+00)( 0.1060E+01, 0.5164E+00)( 0.1381E+01, 0.3017E+00)( 0.1414E+01, 0.1163E+00)( -0.1672E-01, -0.7465E-01)( 0.4263E+01, 0.1206E+01)( ( 0.5690E+00, 0.1318E+00)( 0.4179E+00, 0.3412E+00)( 0.1036E+01, 0.5204E+00)( 0.1375E+01, 0.3203E+00)( 0.1420E+01, 0.1241E+00)( -0.9826E-02, -0.8430E-01)( 0.4239E+01, 0.1222E+01)( ( 0.5976E+00, 0.1318E+00)( 0.4139E+00, 0.3370E+00)( 0.1018E+01, 0.5201E+00)( 0.1368E+01, 0.3331E+00)( 0.1425E+01, 0.1307E+00)( -0.1037E-02, -0.9144E-01)( 0.4224E+01, 0.1229E+01)( ( 0.6209E+00, 0.1318E+00)( 0.4117E+00, 0.3334E+00)( 0.1005E+01, 0.5171E+00)( 0.1361E+01, 0.3409E+00)( 0.1429E+01, 0.1356E+00)( 0.8013E-02, -0.9560E-01)( 0.4214E+01, 0.1231E+01)( ( 0.6389E+00, 0.1318E+00)( 0.4108E+00, 0.3300E+00)( 0.9958E+00, 0.5129E+00)( 0.1356E+01, 0.3448E+00)( 0.1431E+01, 0.1391E+00)( 0.1577E-01, -0.9730E-01)( 0.4210E+01, 0.1230E+01)( ( 0.6514E+00, 0.1318E+00)( 0.4108E+00, 0.3275E+00)( 0.9908E+00, 0.5089E+00)( 0.1353E+01, 0.3465E+00)( 0.1433E+01, 0.1413E+00)( 0.2134E-01, -0.9757E-01)( 0.4209E+01, 0.1227E+01)( ( 0.6584E+00, 0.1318E+00)( 0.4111E+00, 0.3259E+00)( 0.9884E+00, 0.5063E+00)( 0.1351E+01, 0.3471E+00)( 0.1434E+01, 0.1425E+00)( 0.2442E-01, -0.9738E-01)( 0.4209E+01, 0.1224E+01)( ( 0.6635E+00, 0.1318E+00)( 0.4115E+00, 0.3248E+00)( 0.9870E+00, 0.5043E+00)( 0.1350E+01, 0.3473E+00)( 0.1435E+01, 0.1433E+00)( 0.2662E-01, -0.9710E-01)( 0.4210E+01, 0.1223E+01)( ( 0.6771E+00, 0.1318E+00)( 0.4132E+00, 0.3217E+00)( 0.9841E+00, 0.4985E+00)( 0.1348E+01, 0.3475E+00)( 0.1437E+01, 0.1453E+00)( 0.3236E-01, -0.9574E-01)( 0.4215E+01, 0.1217E+01)( ( 0.6984E+00, 0.1318E+00)( 0.4181E+00, 0.3171E+00)( 0.9834E+00, 0.4891E+00)( 0.1347E+01, 0.3468E+00)( 0.1440E+01, 0.1483E+00)( 0.4023E-01, -0.9217E-01)( 0.4229E+01, 0.1209E+01)( ( 0.7223E+00, 0.1318E+00)( 0.4269E+00, 0.3135E+00)( 0.9876E+00, 0.4799E+00)( 0.1350E+01, 0.3460E+00)( 0.1445E+01, 0.1518E+00)( 0.4699E-01, -0.8688E-01)( 0.4257E+01, 0.1204E+01)( ( 0.7425E+00, 0.1318E+00)( 0.4369E+00, 0.3127E+00)( 0.9945E+00, 0.4747E+00)( 0.1354E+01, 0.3467E+00)( 0.1450E+01, 0.1551E+00)( 0.5094E-01, -0.8217E-01)( 0.4286E+01, 0.1207E+01)( ( 0.7574E+00, 0.1318E+00)( 0.4453E+00, 0.3138E+00)( 0.1001E+01, 0.4728E+00)( 0.1358E+01, 0.3484E+00)( 0.1453E+01, 0.1579E+00)( 0.5294E-01, -0.7898E-01)( 0.4311E+01, 0.1214E+01)( ( 0.7499E+00, 0.1224E+00)( 0.4414E+00, 0.3074E+00)( 0.9962E+00, 0.4693E+00)( 0.1357E+01, 0.3445E+00)( 0.1453E+01, 0.1541E+00)( 0.5418E-01, -0.8173E-01)( 0.4302E+01, 0.1194E+01)( ( 0.7499E+00, 0.1035E+00)( 0.4414E+00, 0.2941E+00)( 0.9931E+00, 0.4581E+00)( 0.1358E+01, 0.3370E+00)( 0.1457E+01, 0.1489E+00)( 0.5949E-01, -0.8342E-01)( 0.4309E+01, 0.1155E+01)( ( 0.7499E+00, 0.8470E-01)( 0.4400E+00, 0.2773E+00)( 0.9897E+00, 0.4414E+00)( 0.1359E+01, 0.3255E+00)( 0.1460E+01, 0.1426E+00)( 0.6653E-01, -0.8365E-01)( 0.4315E+01, 0.1103E+01)( ( 0.7499E+00, 0.6588E-01)( 0.4375E+00, 0.2555E+00)( 0.9873E+00, 0.4156E+00)( 0.1359E+01, 0.3072E+00)( 0.1464E+01, 0.1341E+00)( 0.7581E-01, -0.8126E-01)( 0.4323E+01, 0.1031E+01)( ( 0.7499E+00, 0.4706E-01)( 0.4351E+00, 0.2263E+00)( 0.9887E+00, 0.3740E+00)( 0.1359E+01, 0.2767E+00)( 0.1467E+01, 0.1217E+00)( 0.8787E-01, -0.7415E-01)( 0.4338E+01, 0.9245E+00)( ( 0.7499E+00, 0.2823E-01)( 0.4372E+00, 0.1851E+00)( 0.1000E+01, 0.3037E+00)( 0.1362E+01, 0.2235E+00)( 0.1472E+01, 0.1012E+00)( 0.1028E+00, -0.5827E-01)( 0.4374E+01, 0.7552E+00)( ( 0.7499E+00, 0.9412E-02)( 0.4588E+00, 0.1315E+00)( 0.1042E+01, 0.1836E+00)( 0.1375E+01, 0.1335E+00)( 0.1480E+01, 0.6375E-01)( 0.1199E+00, -0.2453E-01)( 0.4476E+01, 0.4878E+00)( #Te52 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kk # I1 : 35 # ISPIN : 1 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( -0.3486E+00, -0.7808E-03)( -0.6319E+00, -0.9481E-03)( 0.1210E+01, -0.1031E-01)( -0.1598E+01, -0.8110E-03)( -0.1343E-01, -0.1648E-04)( -0.1382E+01, -0.1286E-01)( ( -0.1200E+01, 0.1703E-01)( -0.3485E+00, -0.3965E-02)( -0.6319E+00, -0.4814E-02)( 0.1209E+01, -0.5232E-01)( -0.1598E+01, -0.4118E-02)( -0.1343E-01, -0.8341E-04)( -0.1383E+01, -0.6530E-01)( ( -0.1200E+01, 0.3914E-01)( -0.3483E+00, -0.9103E-02)( -0.6318E+00, -0.1106E-01)( 0.1204E+01, -0.1200E+00)( -0.1598E+01, -0.9463E-02)( -0.1344E-01, -0.1891E-03)( -0.1387E+01, -0.1498E+00)( ( -0.1200E+01, 0.6588E-01)( -0.3478E+00, -0.1528E-01)( -0.6315E+00, -0.1859E-01)( 0.1193E+01, -0.2010E+00)( -0.1598E+01, -0.1592E-01)( -0.1345E-01, -0.3092E-03)( -0.1397E+01, -0.2511E+00)( ( -0.1200E+01, 0.9262E-01)( -0.3470E+00, -0.2140E-01)( -0.6310E+00, -0.2608E-01)( 0.1177E+01, -0.2804E+00)( -0.1598E+01, -0.2235E-01)( -0.1346E-01, -0.4192E-03)( -0.1412E+01, -0.3507E+00)( ( -0.1200E+01, 0.1147E+00)( -0.3462E+00, -0.2641E-01)( -0.6305E+00, -0.3225E-01)( 0.1160E+01, -0.3446E+00)( -0.1597E+01, -0.2767E-01)( -0.1347E-01, -0.5026E-03)( -0.1428E+01, -0.4314E+00)( ( -0.1200E+01, 0.1284E+00)( -0.3456E+00, -0.2948E-01)( -0.6301E+00, -0.3604E-01)( 0.1148E+01, -0.3835E+00)( -0.1597E+01, -0.3095E-01)( -0.1347E-01, -0.5512E-03)( -0.1439E+01, -0.4805E+00)( ( -0.1198E+01, 0.1318E+00)( -0.3458E+00, -0.3031E-01)( -0.6305E+00, -0.3702E-01)( 0.1140E+01, -0.3913E+00)( -0.1598E+01, -0.3177E-01)( -0.1348E-01, -0.5626E-03)( -0.1448E+01, -0.4910E+00)( ( -0.1191E+01, 0.1318E+00)( -0.3474E+00, -0.3065E-01)( -0.6324E+00, -0.3723E-01)( 0.1120E+01, -0.3847E+00)( -0.1599E+01, -0.3187E-01)( -0.1350E-01, -0.5624E-03)( -0.1472E+01, -0.4850E+00)( ( -0.1179E+01, 0.1318E+00)( -0.3502E+00, -0.3127E-01)( -0.6360E+00, -0.3761E-01)( 0.1087E+01, -0.3733E+00)( -0.1602E+01, -0.3204E-01)( -0.1355E-01, -0.5631E-03)( -0.1516E+01, -0.4748E+00)( ( -0.1161E+01, 0.1318E+00)( -0.3544E+00, -0.3220E-01)( -0.6411E+00, -0.3818E-01)( 0.1039E+01, -0.3578E+00)( -0.1607E+01, -0.3229E-01)( -0.1362E-01, -0.5667E-03)( -0.1577E+01, -0.4611E+00)( ( -0.1138E+01, 0.1318E+00)( -0.3601E+00, -0.3348E-01)( -0.6478E+00, -0.3895E-01)( 0.9808E+00, -0.3393E+00)( -0.1612E+01, -0.3263E-01)( -0.1371E-01, -0.5754E-03)( -0.1653E+01, -0.4449E+00)( ( -0.1109E+01, 0.1318E+00)( -0.3673E+00, -0.3516E-01)( -0.6563E+00, -0.3994E-01)( 0.9130E+00, -0.3187E+00)( -0.1620E+01, -0.3305E-01)( -0.1382E-01, -0.5914E-03)( -0.1744E+01, -0.4274E+00)( ( -0.1075E+01, 0.1318E+00)( -0.3763E+00, -0.3734E-01)( -0.6665E+00, -0.4118E-01)( 0.8380E+00, -0.2970E+00)( -0.1628E+01, -0.3357E-01)( -0.1396E-01, -0.6170E-03)( -0.1847E+01, -0.4097E+00)( ( -0.1037E+01, 0.1318E+00)( -0.3872E+00, -0.4010E-01)( -0.6786E+00, -0.4271E-01)( 0.7580E+00, -0.2752E+00)( -0.1638E+01, -0.3419E-01)( -0.1414E-01, -0.6541E-03)( -0.1960E+01, -0.3928E+00)( ( -0.9938E+00, 0.1318E+00)( -0.4003E+00, -0.4362E-01)( -0.6927E+00, -0.4456E-01)( 0.6748E+00, -0.2539E+00)( -0.1649E+01, -0.3491E-01)( -0.1435E-01, -0.7050E-03)( -0.2082E+01, -0.3777E+00)( ( -0.9464E+00, 0.1318E+00)( -0.4162E+00, -0.4810E-01)( -0.7090E+00, -0.4679E-01)( 0.5901E+00, -0.2336E+00)( -0.1662E+01, -0.3574E-01)( -0.1460E-01, -0.7725E-03)( -0.2211E+01, -0.3650E+00)( ( -0.8949E+00, 0.1318E+00)( -0.4351E+00, -0.5384E-01)( -0.7275E+00, -0.4947E-01)( 0.5052E+00, -0.2148E+00)( -0.1676E+01, -0.3668E-01)( -0.1491E-01, -0.8605E-03)( -0.2348E+01, -0.3556E+00)( ( -0.8397E+00, 0.1318E+00)( -0.4580E+00, -0.6130E-01)( -0.7486E+00, -0.5268E-01)( 0.4212E+00, -0.1976E+00)( -0.1692E+01, -0.3775E-01)( -0.1527E-01, -0.9743E-03)( -0.2492E+01, -0.3503E+00)( ( -0.7810E+00, 0.1318E+00)( -0.4856E+00, -0.7116E-01)( -0.7725E+00, -0.5655E-01)( 0.3388E+00, -0.1822E+00)( -0.1709E+01, -0.3894E-01)( -0.1572E-01, -0.1122E-02)( -0.2644E+01, -0.3499E+00)( ( -0.7193E+00, 0.1318E+00)( -0.5192E+00, -0.8449E-01)( -0.7996E+00, -0.6122E-01)( 0.2584E+00, -0.1685E+00)( -0.1727E+01, -0.4028E-01)( -0.1625E-01, -0.1317E-02)( -0.2804E+01, -0.3558E+00)( ( -0.6548E+00, 0.1318E+00)( -0.5607E+00, -0.1030E+00)( -0.8302E+00, -0.6691E-01)( 0.1805E+00, -0.1567E+00)( -0.1747E+01, -0.4177E-01)( -0.1691E-01, -0.1579E-02)( -0.2974E+01, -0.3700E+00)( ( -0.5880E+00, 0.1318E+00)( -0.6125E+00, -0.1297E+00)( -0.8650E+00, -0.7391E-01)( 0.1051E+00, -0.1465E+00)( -0.1769E+01, -0.4343E-01)( -0.1771E-01, -0.1942E-02)( -0.3159E+01, -0.3955E+00)( ( -0.5194E+00, 0.1318E+00)( -0.6779E+00, -0.1699E+00)( -0.9045E+00, -0.8264E-01)( 0.3224E-01, -0.1380E+00)( -0.1792E+01, -0.4527E-01)( -0.1871E-01, -0.2465E-02)( -0.3360E+01, -0.4383E+00)( ( -0.4492E+00, 0.1318E+00)( -0.7611E+00, -0.2340E+00)( -0.9496E+00, -0.9374E-01)( -0.3827E-01, -0.1311E+00)( -0.1816E+01, -0.4733E-01)( -0.1996E-01, -0.3261E-02)( -0.3585E+01, -0.5094E+00)( ( -0.3779E+00, 0.1318E+00)( -0.8645E+00, -0.3428E+00)( -0.1001E+01, -0.1083E+00)( -0.1066E+00, -0.1258E+00)( -0.1842E+01, -0.4963E-01)( -0.2149E-01, -0.4553E-02)( -0.3836E+01, -0.6311E+00)( ( -0.3060E+00, 0.1318E+00)( -0.9759E+00, -0.5377E+00)( -0.1060E+01, -0.1279E+00)( -0.1729E+00, -0.1222E+00)( -0.1870E+01, -0.5224E-01)( -0.2313E-01, -0.6751E-02)( -0.4102E+01, -0.8468E+00)( ( -0.2339E+00, 0.1318E+00)( -0.1026E+01, -0.8744E+00)( -0.1127E+01, -0.1549E+00)( -0.2374E+00, -0.1205E+00)( -0.1899E+01, -0.5524E-01)( -0.2411E-01, -0.1018E-01)( -0.4313E+01, -0.1215E+01)( ( -0.1620E+00, 0.1318E+00)( -0.8438E+00, -0.1341E+01)( -0.1201E+01, -0.1903E+00)( -0.2998E+00, -0.1207E+00)( -0.1929E+01, -0.5868E-01)( -0.2349E-01, -0.1408E-01)( -0.4297E+01, -0.1725E+01)( ( -0.9077E-01, 0.1318E+00)( -0.2507E+00, -0.1643E+01)( -0.1285E+01, -0.2360E+00)( -0.3601E+00, -0.1227E+00)( -0.1960E+01, -0.6260E-01)( -0.2144E-01, -0.1725E-01)( -0.3877E+01, -0.2081E+01)( ( -0.2059E-01, 0.1318E+00)( 0.3423E+00, -0.1383E+01)( -0.1378E+01, -0.3009E+00)( -0.4184E+00, -0.1265E+00)( -0.1993E+01, -0.6723E-01)( -0.1920E-01, -0.1919E-01)( -0.3466E+01, -0.1896E+01)( ( 0.4808E-01, 0.1318E+00)( 0.5145E+00, -0.9927E+00)( -0.1467E+01, -0.3838E+00)( -0.4732E+00, -0.1317E+00)( -0.2025E+01, -0.7218E-01)( -0.1662E-01, -0.2099E-01)( -0.3467E+01, -0.1601E+01)( ( 0.1148E+00, 0.1318E+00)( 0.5335E+00, -0.7436E+00)( -0.1564E+01, -0.4669E+00)( -0.5260E+00, -0.1344E+00)( -0.2058E+01, -0.7619E-01)( -0.1376E-01, -0.2047E-01)( -0.3628E+01, -0.1442E+01)( ( 0.1793E+00, 0.1318E+00)( 0.5199E+00, -0.5555E+00)( -0.1701E+01, -0.5776E+00)( -0.5818E+00, -0.1369E+00)( -0.2092E+01, -0.7977E-01)( -0.1429E-01, -0.1913E-01)( -0.3869E+01, -0.1369E+01)( ( 0.2410E+00, 0.1318E+00)( 0.4671E+00, -0.4076E+00)( -0.1857E+01, -0.7668E+00)( -0.6397E+00, -0.1434E+00)( -0.2128E+01, -0.8416E-01)( -0.1703E-01, -0.2091E-01)( -0.4175E+01, -0.1423E+01)( ( 0.2997E+00, 0.1318E+00)( 0.3938E+00, -0.3131E+00)( -0.1972E+01, -0.1058E+01)( -0.6968E+00, -0.1554E+00)( -0.2164E+01, -0.8989E-01)( -0.1864E-01, -0.2675E-01)( -0.4458E+01, -0.1643E+01)( ( 0.3550E+00, 0.1318E+00)( 0.3267E+00, -0.2625E+00)( -0.1973E+01, -0.1409E+01)( -0.7501E+00, -0.1728E+00)( -0.2199E+01, -0.9682E-01)( -0.1584E-01, -0.3503E-01)( -0.4611E+01, -0.1977E+01)( ( 0.4064E+00, 0.1318E+00)( 0.2763E+00, -0.2373E+00)( -0.1851E+01, -0.1735E+01)( -0.7968E+00, -0.1932E+00)( -0.2233E+01, -0.1044E+00)( -0.7582E-02, -0.4153E-01)( -0.4612E+01, -0.2312E+01)( ( 0.4539E+00, 0.1318E+00)( 0.2417E+00, -0.2234E+00)( -0.1664E+01, -0.1986E+01)( -0.8368E+00, -0.2128E+00)( -0.2264E+01, -0.1118E+00)( 0.3042E-02, -0.4291E-01)( -0.4521E+01, -0.2577E+01)( ( 0.4969E+00, 0.1318E+00)( 0.2183E+00, -0.2130E+00)( -0.1463E+01, -0.2173E+01)( -0.8721E+00, -0.2296E+00)( -0.2294E+01, -0.1185E+00)( 0.1219E-01, -0.3978E-01)( -0.4398E+01, -0.2774E+01)( ( 0.5354E+00, 0.1318E+00)( 0.2011E+00, -0.2033E+00)( -0.1260E+01, -0.2322E+01)( -0.9047E+00, -0.2434E+00)( -0.2321E+01, -0.1244E+00)( 0.1851E-01, -0.3452E-01)( -0.4266E+01, -0.2928E+01)( ( 0.5690E+00, 0.1318E+00)( 0.1869E+00, -0.1944E+00)( -0.1047E+01, -0.2438E+01)( -0.9354E+00, -0.2554E+00)( -0.2346E+01, -0.1295E+00)( 0.2219E-01, -0.2870E-01)( -0.4119E+01, -0.3046E+01)( ( 0.5976E+00, 0.1318E+00)( 0.1746E+00, -0.1870E+00)( -0.8305E+00, -0.2509E+01)( -0.9636E+00, -0.2665E+00)( -0.2367E+01, -0.1341E+00)( 0.2362E-01, -0.2331E-01)( -0.3963E+01, -0.3120E+01)( ( 0.6209E+00, 0.1318E+00)( 0.1640E+00, -0.1817E+00)( -0.6323E+00, -0.2533E+01)( -0.9881E+00, -0.2767E+00)( -0.2386E+01, -0.1379E+00)( 0.2349E-01, -0.1910E-01)( -0.3819E+01, -0.3149E+01)( ( 0.6389E+00, 0.1318E+00)( 0.1556E+00, -0.1785E+00)( -0.4731E+00, -0.2523E+01)( -0.1008E+01, -0.2857E+00)( -0.2401E+01, -0.1409E+00)( 0.2265E-01, -0.1632E-01)( -0.3703E+01, -0.3144E+01)( ( 0.6514E+00, 0.1318E+00)( 0.1498E+00, -0.1768E+00)( -0.3635E+00, -0.2499E+01)( -0.1022E+01, -0.2926E+00)( -0.2411E+01, -0.1431E+00)( 0.2181E-01, -0.1474E-01)( -0.3625E+01, -0.3126E+01)( ( 0.6584E+00, 0.1318E+00)( 0.1465E+00, -0.1760E+00)( -0.3041E+00, -0.2479E+01)( -0.1030E+01, -0.2967E+00)( -0.2417E+01, -0.1444E+00)( 0.2127E-01, -0.1401E-01)( -0.3583E+01, -0.3110E+01)( ( 0.6635E+00, 0.1318E+00)( 0.1442E+00, -0.1756E+00)( -0.2625E+00, -0.2462E+01)( -0.1036E+01, -0.2999E+00)( -0.2421E+01, -0.1453E+00)( 0.2087E-01, -0.1355E-01)( -0.3555E+01, -0.3096E+01)( ( 0.6771E+00, 0.1318E+00)( 0.1381E+00, -0.1749E+00)( -0.1564E+00, -0.2406E+01)( -0.1052E+01, -0.3089E+00)( -0.2433E+01, -0.1479E+00)( 0.1979E-01, -0.1259E-01)( -0.3484E+01, -0.3050E+01)( ( 0.6984E+00, 0.1318E+00)( 0.1294E+00, -0.1751E+00)( -0.1840E-01, -0.2294E+01)( -0.1077E+01, -0.3251E+00)( -0.2452E+01, -0.1521E+00)( 0.1833E-01, -0.1189E-01)( -0.3400E+01, -0.2958E+01)( ( 0.7223E+00, 0.1318E+00)( 0.1214E+00, -0.1771E+00)( 0.8790E-01, -0.2149E+01)( -0.1104E+01, -0.3462E+00)( -0.2474E+01, -0.1574E+00)( 0.1743E-01, -0.1195E-01)( -0.3352E+01, -0.2842E+01)( ( 0.7425E+00, 0.1318E+00)( 0.1169E+00, -0.1796E+00)( 0.1371E+00, -0.2028E+01)( -0.1126E+01, -0.3666E+00)( -0.2494E+01, -0.1624E+00)( 0.1751E-01, -0.1232E-01)( -0.3348E+01, -0.2748E+01)( ( 0.7574E+00, 0.1318E+00)( 0.1150E+00, -0.1814E+00)( 0.1525E+00, -0.1947E+01)( -0.1141E+01, -0.3828E+00)( -0.2508E+01, -0.1665E+00)( 0.1809E-01, -0.1257E-01)( -0.3363E+01, -0.2690E+01)( ( 0.7499E+00, 0.1224E+00)( 0.1144E+00, -0.1793E+00)( 0.2012E+00, -0.1994E+01)( -0.1144E+01, -0.3650E+00)( -0.2503E+01, -0.1551E+00)( 0.1749E-01, -0.1285E-01)( -0.3314E+01, -0.2706E+01)( ( 0.7499E+00, 0.1035E+00)( 0.1095E+00, -0.1773E+00)( 0.3328E+00, -0.1992E+01)( -0.1167E+01, -0.3447E+00)( -0.2508E+01, -0.1363E+00)( 0.1629E-01, -0.1381E-01)( -0.3216E+01, -0.2664E+01)( ( 0.7499E+00, 0.8470E-01)( 0.1008E+00, -0.1754E+00)( 0.5023E+00, -0.1957E+01)( -0.1193E+01, -0.3221E+00)( -0.2513E+01, -0.1167E+00)( 0.1383E-01, -0.1506E-01)( -0.3088E+01, -0.2586E+01)( ( 0.7499E+00, 0.6588E-01)( 0.8621E-01, -0.1731E+00)( 0.7202E+00, -0.1866E+01)( -0.1224E+01, -0.2957E+00)( -0.2517E+01, -0.9617E-01)( 0.9584E-02, -0.1667E-01)( -0.2925E+01, -0.2448E+01)( ( 0.7499E+00, 0.4706E-01)( 0.6233E-01, -0.1689E+00)( 0.9950E+00, -0.1679E+01)( -0.1264E+01, -0.2624E+00)( -0.2520E+01, -0.7423E-01)( 0.2910E-02, -0.1871E-01)( -0.2723E+01, -0.2203E+01)( ( 0.7499E+00, 0.2823E-01)( 0.2275E-01, -0.1584E+00)( 0.1322E+01, -0.1323E+01)( -0.1315E+01, -0.2158E+00)( -0.2524E+01, -0.4985E-01)( -0.6993E-02, -0.2105E-01)( -0.2501E+01, -0.1768E+01)( ( 0.7499E+00, 0.9412E-02)( -0.5115E-01, -0.1334E+00)( 0.1649E+01, -0.6558E+00)( -0.1389E+01, -0.1543E+00)( -0.2527E+01, -0.2089E-01)( -0.2254E-01, -0.2505E-01)( -0.2341E+01, -0.9894E+00)( #Te52 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kk # I1 : 35 # ISPIN : 2 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( 0.3486E+00, 0.7808E-03)( 0.6319E+00, 0.9481E-03)( -0.1210E+01, 0.1031E-01)( 0.1598E+01, 0.8110E-03)( 0.1343E-01, 0.1648E-04)( 0.1382E+01, 0.1286E-01)( ( -0.1200E+01, 0.1703E-01)( 0.3485E+00, 0.3965E-02)( 0.6319E+00, 0.4814E-02)( -0.1209E+01, 0.5232E-01)( 0.1598E+01, 0.4118E-02)( 0.1343E-01, 0.8341E-04)( 0.1383E+01, 0.6530E-01)( ( -0.1200E+01, 0.3914E-01)( 0.3483E+00, 0.9103E-02)( 0.6318E+00, 0.1106E-01)( -0.1204E+01, 0.1200E+00)( 0.1598E+01, 0.9463E-02)( 0.1344E-01, 0.1891E-03)( 0.1387E+01, 0.1498E+00)( ( -0.1200E+01, 0.6588E-01)( 0.3478E+00, 0.1528E-01)( 0.6315E+00, 0.1859E-01)( -0.1193E+01, 0.2010E+00)( 0.1598E+01, 0.1592E-01)( 0.1345E-01, 0.3092E-03)( 0.1397E+01, 0.2511E+00)( ( -0.1200E+01, 0.9262E-01)( 0.3470E+00, 0.2140E-01)( 0.6310E+00, 0.2608E-01)( -0.1177E+01, 0.2804E+00)( 0.1598E+01, 0.2235E-01)( 0.1346E-01, 0.4192E-03)( 0.1412E+01, 0.3507E+00)( ( -0.1200E+01, 0.1147E+00)( 0.3462E+00, 0.2641E-01)( 0.6305E+00, 0.3225E-01)( -0.1160E+01, 0.3446E+00)( 0.1597E+01, 0.2767E-01)( 0.1347E-01, 0.5026E-03)( 0.1428E+01, 0.4314E+00)( ( -0.1200E+01, 0.1284E+00)( 0.3456E+00, 0.2948E-01)( 0.6301E+00, 0.3604E-01)( -0.1148E+01, 0.3835E+00)( 0.1597E+01, 0.3095E-01)( 0.1347E-01, 0.5512E-03)( 0.1439E+01, 0.4805E+00)( ( -0.1198E+01, 0.1318E+00)( 0.3458E+00, 0.3031E-01)( 0.6305E+00, 0.3702E-01)( -0.1140E+01, 0.3913E+00)( 0.1598E+01, 0.3177E-01)( 0.1348E-01, 0.5626E-03)( 0.1448E+01, 0.4910E+00)( ( -0.1191E+01, 0.1318E+00)( 0.3474E+00, 0.3065E-01)( 0.6324E+00, 0.3723E-01)( -0.1120E+01, 0.3847E+00)( 0.1599E+01, 0.3187E-01)( 0.1350E-01, 0.5624E-03)( 0.1472E+01, 0.4850E+00)( ( -0.1179E+01, 0.1318E+00)( 0.3502E+00, 0.3127E-01)( 0.6360E+00, 0.3761E-01)( -0.1087E+01, 0.3733E+00)( 0.1602E+01, 0.3204E-01)( 0.1355E-01, 0.5631E-03)( 0.1516E+01, 0.4748E+00)( ( -0.1161E+01, 0.1318E+00)( 0.3544E+00, 0.3220E-01)( 0.6411E+00, 0.3818E-01)( -0.1039E+01, 0.3578E+00)( 0.1607E+01, 0.3229E-01)( 0.1362E-01, 0.5667E-03)( 0.1577E+01, 0.4611E+00)( ( -0.1138E+01, 0.1318E+00)( 0.3601E+00, 0.3348E-01)( 0.6478E+00, 0.3895E-01)( -0.9808E+00, 0.3393E+00)( 0.1612E+01, 0.3263E-01)( 0.1371E-01, 0.5754E-03)( 0.1653E+01, 0.4449E+00)( ( -0.1109E+01, 0.1318E+00)( 0.3673E+00, 0.3516E-01)( 0.6563E+00, 0.3994E-01)( -0.9130E+00, 0.3187E+00)( 0.1620E+01, 0.3305E-01)( 0.1382E-01, 0.5914E-03)( 0.1744E+01, 0.4274E+00)( ( -0.1075E+01, 0.1318E+00)( 0.3763E+00, 0.3734E-01)( 0.6665E+00, 0.4118E-01)( -0.8380E+00, 0.2970E+00)( 0.1628E+01, 0.3357E-01)( 0.1396E-01, 0.6170E-03)( 0.1847E+01, 0.4097E+00)( ( -0.1037E+01, 0.1318E+00)( 0.3872E+00, 0.4010E-01)( 0.6786E+00, 0.4271E-01)( -0.7580E+00, 0.2752E+00)( 0.1638E+01, 0.3419E-01)( 0.1414E-01, 0.6541E-03)( 0.1960E+01, 0.3928E+00)( ( -0.9938E+00, 0.1318E+00)( 0.4003E+00, 0.4362E-01)( 0.6927E+00, 0.4456E-01)( -0.6748E+00, 0.2539E+00)( 0.1649E+01, 0.3491E-01)( 0.1435E-01, 0.7050E-03)( 0.2082E+01, 0.3777E+00)( ( -0.9464E+00, 0.1318E+00)( 0.4162E+00, 0.4810E-01)( 0.7090E+00, 0.4679E-01)( -0.5901E+00, 0.2336E+00)( 0.1662E+01, 0.3574E-01)( 0.1460E-01, 0.7725E-03)( 0.2211E+01, 0.3650E+00)( ( -0.8949E+00, 0.1318E+00)( 0.4351E+00, 0.5384E-01)( 0.7275E+00, 0.4947E-01)( -0.5052E+00, 0.2148E+00)( 0.1676E+01, 0.3668E-01)( 0.1491E-01, 0.8605E-03)( 0.2348E+01, 0.3556E+00)( ( -0.8397E+00, 0.1318E+00)( 0.4580E+00, 0.6130E-01)( 0.7486E+00, 0.5268E-01)( -0.4212E+00, 0.1976E+00)( 0.1692E+01, 0.3775E-01)( 0.1527E-01, 0.9743E-03)( 0.2492E+01, 0.3503E+00)( ( -0.7810E+00, 0.1318E+00)( 0.4856E+00, 0.7116E-01)( 0.7725E+00, 0.5655E-01)( -0.3388E+00, 0.1822E+00)( 0.1709E+01, 0.3894E-01)( 0.1572E-01, 0.1122E-02)( 0.2644E+01, 0.3499E+00)( ( -0.7193E+00, 0.1318E+00)( 0.5192E+00, 0.8449E-01)( 0.7996E+00, 0.6122E-01)( -0.2584E+00, 0.1685E+00)( 0.1727E+01, 0.4028E-01)( 0.1625E-01, 0.1317E-02)( 0.2804E+01, 0.3558E+00)( ( -0.6548E+00, 0.1318E+00)( 0.5607E+00, 0.1030E+00)( 0.8302E+00, 0.6691E-01)( -0.1805E+00, 0.1567E+00)( 0.1747E+01, 0.4177E-01)( 0.1691E-01, 0.1579E-02)( 0.2974E+01, 0.3700E+00)( ( -0.5880E+00, 0.1318E+00)( 0.6125E+00, 0.1297E+00)( 0.8650E+00, 0.7391E-01)( -0.1051E+00, 0.1465E+00)( 0.1769E+01, 0.4343E-01)( 0.1771E-01, 0.1942E-02)( 0.3159E+01, 0.3955E+00)( ( -0.5194E+00, 0.1318E+00)( 0.6779E+00, 0.1699E+00)( 0.9045E+00, 0.8264E-01)( -0.3224E-01, 0.1380E+00)( 0.1792E+01, 0.4527E-01)( 0.1871E-01, 0.2465E-02)( 0.3360E+01, 0.4383E+00)( ( -0.4492E+00, 0.1318E+00)( 0.7611E+00, 0.2340E+00)( 0.9496E+00, 0.9374E-01)( 0.3827E-01, 0.1311E+00)( 0.1816E+01, 0.4733E-01)( 0.1996E-01, 0.3261E-02)( 0.3585E+01, 0.5094E+00)( ( -0.3779E+00, 0.1318E+00)( 0.8645E+00, 0.3428E+00)( 0.1001E+01, 0.1083E+00)( 0.1066E+00, 0.1258E+00)( 0.1842E+01, 0.4963E-01)( 0.2149E-01, 0.4553E-02)( 0.3836E+01, 0.6311E+00)( ( -0.3060E+00, 0.1318E+00)( 0.9759E+00, 0.5377E+00)( 0.1060E+01, 0.1279E+00)( 0.1729E+00, 0.1222E+00)( 0.1870E+01, 0.5224E-01)( 0.2313E-01, 0.6751E-02)( 0.4102E+01, 0.8468E+00)( ( -0.2339E+00, 0.1318E+00)( 0.1026E+01, 0.8744E+00)( 0.1127E+01, 0.1549E+00)( 0.2374E+00, 0.1205E+00)( 0.1899E+01, 0.5524E-01)( 0.2411E-01, 0.1018E-01)( 0.4313E+01, 0.1215E+01)( ( -0.1620E+00, 0.1318E+00)( 0.8438E+00, 0.1341E+01)( 0.1201E+01, 0.1903E+00)( 0.2998E+00, 0.1207E+00)( 0.1929E+01, 0.5868E-01)( 0.2349E-01, 0.1408E-01)( 0.4297E+01, 0.1725E+01)( ( -0.9077E-01, 0.1318E+00)( 0.2507E+00, 0.1643E+01)( 0.1285E+01, 0.2360E+00)( 0.3601E+00, 0.1227E+00)( 0.1960E+01, 0.6260E-01)( 0.2144E-01, 0.1725E-01)( 0.3877E+01, 0.2081E+01)( ( -0.2059E-01, 0.1318E+00)( -0.3423E+00, 0.1383E+01)( 0.1378E+01, 0.3009E+00)( 0.4184E+00, 0.1265E+00)( 0.1993E+01, 0.6723E-01)( 0.1920E-01, 0.1919E-01)( 0.3466E+01, 0.1896E+01)( ( 0.4808E-01, 0.1318E+00)( -0.5145E+00, 0.9927E+00)( 0.1467E+01, 0.3838E+00)( 0.4732E+00, 0.1317E+00)( 0.2025E+01, 0.7218E-01)( 0.1662E-01, 0.2099E-01)( 0.3467E+01, 0.1601E+01)( ( 0.1148E+00, 0.1318E+00)( -0.5335E+00, 0.7436E+00)( 0.1564E+01, 0.4669E+00)( 0.5260E+00, 0.1344E+00)( 0.2058E+01, 0.7619E-01)( 0.1376E-01, 0.2047E-01)( 0.3628E+01, 0.1442E+01)( ( 0.1793E+00, 0.1318E+00)( -0.5199E+00, 0.5555E+00)( 0.1701E+01, 0.5776E+00)( 0.5818E+00, 0.1369E+00)( 0.2092E+01, 0.7977E-01)( 0.1429E-01, 0.1913E-01)( 0.3869E+01, 0.1369E+01)( ( 0.2410E+00, 0.1318E+00)( -0.4671E+00, 0.4076E+00)( 0.1857E+01, 0.7668E+00)( 0.6397E+00, 0.1434E+00)( 0.2128E+01, 0.8416E-01)( 0.1703E-01, 0.2091E-01)( 0.4175E+01, 0.1423E+01)( ( 0.2997E+00, 0.1318E+00)( -0.3938E+00, 0.3131E+00)( 0.1972E+01, 0.1058E+01)( 0.6968E+00, 0.1554E+00)( 0.2164E+01, 0.8989E-01)( 0.1864E-01, 0.2675E-01)( 0.4458E+01, 0.1643E+01)( ( 0.3550E+00, 0.1318E+00)( -0.3267E+00, 0.2625E+00)( 0.1973E+01, 0.1409E+01)( 0.7501E+00, 0.1728E+00)( 0.2199E+01, 0.9682E-01)( 0.1584E-01, 0.3503E-01)( 0.4611E+01, 0.1977E+01)( ( 0.4064E+00, 0.1318E+00)( -0.2763E+00, 0.2373E+00)( 0.1851E+01, 0.1735E+01)( 0.7968E+00, 0.1932E+00)( 0.2233E+01, 0.1044E+00)( 0.7582E-02, 0.4153E-01)( 0.4612E+01, 0.2312E+01)( ( 0.4539E+00, 0.1318E+00)( -0.2417E+00, 0.2234E+00)( 0.1664E+01, 0.1986E+01)( 0.8368E+00, 0.2128E+00)( 0.2264E+01, 0.1118E+00)( -0.3042E-02, 0.4291E-01)( 0.4521E+01, 0.2577E+01)( ( 0.4969E+00, 0.1318E+00)( -0.2183E+00, 0.2130E+00)( 0.1463E+01, 0.2173E+01)( 0.8721E+00, 0.2296E+00)( 0.2294E+01, 0.1185E+00)( -0.1219E-01, 0.3978E-01)( 0.4398E+01, 0.2774E+01)( ( 0.5354E+00, 0.1318E+00)( -0.2011E+00, 0.2033E+00)( 0.1260E+01, 0.2322E+01)( 0.9047E+00, 0.2434E+00)( 0.2321E+01, 0.1244E+00)( -0.1851E-01, 0.3452E-01)( 0.4266E+01, 0.2928E+01)( ( 0.5690E+00, 0.1318E+00)( -0.1869E+00, 0.1944E+00)( 0.1047E+01, 0.2438E+01)( 0.9354E+00, 0.2554E+00)( 0.2346E+01, 0.1295E+00)( -0.2219E-01, 0.2870E-01)( 0.4119E+01, 0.3046E+01)( ( 0.5976E+00, 0.1318E+00)( -0.1746E+00, 0.1870E+00)( 0.8305E+00, 0.2509E+01)( 0.9636E+00, 0.2665E+00)( 0.2367E+01, 0.1341E+00)( -0.2362E-01, 0.2331E-01)( 0.3963E+01, 0.3120E+01)( ( 0.6209E+00, 0.1318E+00)( -0.1640E+00, 0.1817E+00)( 0.6323E+00, 0.2533E+01)( 0.9881E+00, 0.2767E+00)( 0.2386E+01, 0.1379E+00)( -0.2349E-01, 0.1910E-01)( 0.3819E+01, 0.3149E+01)( ( 0.6389E+00, 0.1318E+00)( -0.1556E+00, 0.1785E+00)( 0.4731E+00, 0.2523E+01)( 0.1008E+01, 0.2857E+00)( 0.2401E+01, 0.1409E+00)( -0.2265E-01, 0.1632E-01)( 0.3703E+01, 0.3144E+01)( ( 0.6514E+00, 0.1318E+00)( -0.1498E+00, 0.1768E+00)( 0.3635E+00, 0.2499E+01)( 0.1022E+01, 0.2926E+00)( 0.2411E+01, 0.1431E+00)( -0.2181E-01, 0.1474E-01)( 0.3625E+01, 0.3126E+01)( ( 0.6584E+00, 0.1318E+00)( -0.1465E+00, 0.1760E+00)( 0.3041E+00, 0.2479E+01)( 0.1030E+01, 0.2967E+00)( 0.2417E+01, 0.1444E+00)( -0.2127E-01, 0.1401E-01)( 0.3583E+01, 0.3110E+01)( ( 0.6635E+00, 0.1318E+00)( -0.1442E+00, 0.1756E+00)( 0.2625E+00, 0.2462E+01)( 0.1036E+01, 0.2999E+00)( 0.2421E+01, 0.1453E+00)( -0.2087E-01, 0.1355E-01)( 0.3555E+01, 0.3096E+01)( ( 0.6771E+00, 0.1318E+00)( -0.1381E+00, 0.1749E+00)( 0.1564E+00, 0.2406E+01)( 0.1052E+01, 0.3089E+00)( 0.2433E+01, 0.1479E+00)( -0.1979E-01, 0.1259E-01)( 0.3484E+01, 0.3050E+01)( ( 0.6984E+00, 0.1318E+00)( -0.1294E+00, 0.1751E+00)( 0.1840E-01, 0.2294E+01)( 0.1077E+01, 0.3251E+00)( 0.2452E+01, 0.1521E+00)( -0.1833E-01, 0.1189E-01)( 0.3400E+01, 0.2958E+01)( ( 0.7223E+00, 0.1318E+00)( -0.1214E+00, 0.1771E+00)( -0.8790E-01, 0.2149E+01)( 0.1104E+01, 0.3462E+00)( 0.2474E+01, 0.1574E+00)( -0.1743E-01, 0.1195E-01)( 0.3352E+01, 0.2842E+01)( ( 0.7425E+00, 0.1318E+00)( -0.1169E+00, 0.1796E+00)( -0.1371E+00, 0.2028E+01)( 0.1126E+01, 0.3666E+00)( 0.2494E+01, 0.1624E+00)( -0.1751E-01, 0.1232E-01)( 0.3348E+01, 0.2748E+01)( ( 0.7574E+00, 0.1318E+00)( -0.1150E+00, 0.1814E+00)( -0.1525E+00, 0.1947E+01)( 0.1141E+01, 0.3828E+00)( 0.2508E+01, 0.1665E+00)( -0.1809E-01, 0.1257E-01)( 0.3363E+01, 0.2690E+01)( ( 0.7499E+00, 0.1224E+00)( -0.1144E+00, 0.1793E+00)( -0.2012E+00, 0.1994E+01)( 0.1144E+01, 0.3650E+00)( 0.2503E+01, 0.1551E+00)( -0.1749E-01, 0.1285E-01)( 0.3314E+01, 0.2706E+01)( ( 0.7499E+00, 0.1035E+00)( -0.1095E+00, 0.1773E+00)( -0.3328E+00, 0.1992E+01)( 0.1167E+01, 0.3447E+00)( 0.2508E+01, 0.1363E+00)( -0.1629E-01, 0.1381E-01)( 0.3216E+01, 0.2664E+01)( ( 0.7499E+00, 0.8470E-01)( -0.1008E+00, 0.1754E+00)( -0.5023E+00, 0.1957E+01)( 0.1193E+01, 0.3221E+00)( 0.2513E+01, 0.1167E+00)( -0.1383E-01, 0.1506E-01)( 0.3088E+01, 0.2586E+01)( ( 0.7499E+00, 0.6588E-01)( -0.8621E-01, 0.1731E+00)( -0.7202E+00, 0.1866E+01)( 0.1224E+01, 0.2957E+00)( 0.2517E+01, 0.9617E-01)( -0.9584E-02, 0.1667E-01)( 0.2925E+01, 0.2448E+01)( ( 0.7499E+00, 0.4706E-01)( -0.6233E-01, 0.1689E+00)( -0.9950E+00, 0.1679E+01)( 0.1264E+01, 0.2624E+00)( 0.2520E+01, 0.7423E-01)( -0.2910E-02, 0.1871E-01)( 0.2723E+01, 0.2203E+01)( ( 0.7499E+00, 0.2823E-01)( -0.2275E-01, 0.1584E+00)( -0.1322E+01, 0.1323E+01)( 0.1315E+01, 0.2158E+00)( 0.2524E+01, 0.4985E-01)( 0.6993E-02, 0.2105E-01)( 0.2501E+01, 0.1768E+01)( ( 0.7499E+00, 0.9412E-02)( 0.5115E-01, 0.1334E+00)( -0.1649E+01, 0.6558E+00)( 0.1389E+01, 0.1543E+00)( 0.2527E+01, 0.2089E-01)( 0.2254E-01, 0.2505E-01)( 0.2341E+01, 0.9894E+00)( #Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kk # I1 : 36 # ISPIN : 1 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( -0.3133E+00, -0.3382E-03)( -0.7285E+00, -0.6095E-03)( -0.9566E+00, -0.5834E-03)( -0.1084E+01, -0.4744E-03)( 0.7573E-02, 0.8735E-04)( -0.3075E+01, -0.1918E-02)( ( -0.1200E+01, 0.1703E-01)( -0.3133E+00, -0.1716E-02)( -0.7285E+00, -0.3092E-02)( -0.9566E+00, -0.2958E-02)( -0.1084E+01, -0.2406E-02)( 0.7590E-02, 0.4417E-03)( -0.3075E+01, -0.9730E-02)( ( -0.1200E+01, 0.3914E-01)( -0.3133E+00, -0.3929E-02)( -0.7286E+00, -0.7070E-02)( -0.9567E+00, -0.6759E-02)( -0.1084E+01, -0.5494E-02)( 0.7664E-02, 0.9964E-03)( -0.3075E+01, -0.2226E-01)( ( -0.1200E+01, 0.6588E-01)( -0.3133E+00, -0.6560E-02)( -0.7287E+00, -0.1178E-01)( -0.9570E+00, -0.1124E-01)( -0.1084E+01, -0.9124E-02)( 0.7809E-02, 0.1614E-02)( -0.3075E+01, -0.3708E-01)( ( -0.1200E+01, 0.9262E-01)( -0.3133E+00, -0.9132E-02)( -0.7288E+00, -0.1634E-01)( -0.9572E+00, -0.1556E-01)( -0.1084E+01, -0.1262E-01)( 0.7982E-02, 0.2160E-02)( -0.3076E+01, -0.5149E-01)( ( -0.1200E+01, 0.1147E+00)( -0.3132E+00, -0.1121E-01)( -0.7288E+00, -0.2001E-01)( -0.9574E+00, -0.1902E-01)( -0.1085E+01, -0.1541E-01)( 0.8127E-02, 0.2560E-02)( -0.3076E+01, -0.6309E-01)( ( -0.1200E+01, 0.1284E+00)( -0.3131E+00, -0.1248E-01)( -0.7288E+00, -0.2224E-01)( -0.9575E+00, -0.2111E-01)( -0.1085E+01, -0.1710E-01)( 0.8212E-02, 0.2786E-02)( -0.3076E+01, -0.7015E-01)( ( 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-0.7441E+00, -0.2355E-01)( -0.9717E+00, -0.2172E-01)( -0.1096E+01, -0.1723E-01)( 0.9753E-02, 0.2542E-02)( -0.3124E+01, -0.7357E-01)( ( -0.1075E+01, 0.1318E+00)( -0.3253E+00, -0.1402E-01)( -0.7500E+00, -0.2404E-01)( -0.9772E+00, -0.2195E-01)( -0.1101E+01, -0.1728E-01)( 0.1034E-01, 0.2521E-02)( -0.3143E+01, -0.7477E-01)( ( -0.1037E+01, 0.1318E+00)( -0.3294E+00, -0.1456E-01)( -0.7570E+00, -0.2470E-01)( -0.9835E+00, -0.2230E-01)( -0.1105E+01, -0.1741E-01)( 0.1102E-01, 0.2537E-02)( -0.3164E+01, -0.7644E-01)( ( -0.9938E+00, 0.1318E+00)( -0.3342E+00, -0.1525E-01)( -0.7651E+00, -0.2556E-01)( -0.9908E+00, -0.2279E-01)( -0.1111E+01, -0.1762E-01)( 0.1181E-01, 0.2598E-02)( -0.3189E+01, -0.7862E-01)( ( -0.9464E+00, 0.1318E+00)( -0.3397E+00, -0.1611E-01)( -0.7743E+00, -0.2666E-01)( -0.9990E+00, -0.2342E-01)( -0.1117E+01, -0.1791E-01)( 0.1272E-01, 0.2711E-02)( -0.3218E+01, -0.8140E-01)( ( -0.8949E+00, 0.1318E+00)( -0.3461E+00, -0.1719E-01)( -0.7848E+00, -0.2803E-01)( -0.1008E+01, -0.2423E-01)( 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-0.3477E+01, -0.1200E+00)( ( -0.5194E+00, 0.1318E+00)( -0.4106E+00, -0.3502E-01)( -0.8843E+00, -0.4846E-01)( -0.1088E+01, -0.3484E-01)( -0.1182E+01, -0.2313E-01)( 0.2521E-01, 0.6963E-02)( -0.3540E+01, -0.1345E+00)( ( -0.4492E+00, 0.1318E+00)( -0.4285E+00, -0.4368E-01)( -0.9099E+00, -0.5714E-01)( -0.1107E+01, -0.3866E-01)( -0.1194E+01, -0.2472E-01)( 0.2878E-01, 0.9069E-02)( -0.3611E+01, -0.1551E+00)( ( -0.3779E+00, 0.1318E+00)( -0.4488E+00, -0.5793E-01)( -0.9395E+00, -0.7037E-01)( -0.1128E+01, -0.4398E-01)( -0.1208E+01, -0.2686E-01)( 0.3322E-01, 0.1248E-01)( -0.3691E+01, -0.1867E+00)( ( -0.3060E+00, 0.1318E+00)( -0.4687E+00, -0.8233E-01)( -0.9723E+00, -0.9207E-01)( -0.1151E+01, -0.5196E-01)( -0.1222E+01, -0.2996E-01)( 0.3848E-01, 0.1837E-01)( -0.3776E+01, -0.2379E+00)( ( -0.2339E+00, 0.1318E+00)( -0.4768E+00, -0.1183E+00)( -0.1003E+01, -0.1281E+00)( -0.1176E+01, -0.6465E-01)( -0.1237E+01, -0.3462E-01)( 0.4332E-01, 0.2893E-01)( -0.3849E+01, -0.3168E+00)( ( -0.1620E+00, 0.1318E+00)( 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-0.4473E+01, -0.4868E+00)( #Vac0 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kk # I1 : 36 # ISPIN : 2 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( 0.3133E+00, 0.3382E-03)( 0.7285E+00, 0.6095E-03)( 0.9566E+00, 0.5834E-03)( 0.1084E+01, 0.4744E-03)( -0.7573E-02, -0.8735E-04)( 0.3075E+01, 0.1918E-02)( ( -0.1200E+01, 0.1703E-01)( 0.3133E+00, 0.1716E-02)( 0.7285E+00, 0.3092E-02)( 0.9566E+00, 0.2958E-02)( 0.1084E+01, 0.2406E-02)( -0.7590E-02, -0.4417E-03)( 0.3075E+01, 0.9730E-02)( ( -0.1200E+01, 0.3914E-01)( 0.3133E+00, 0.3929E-02)( 0.7286E+00, 0.7070E-02)( 0.9567E+00, 0.6759E-02)( 0.1084E+01, 0.5494E-02)( -0.7664E-02, -0.9964E-03)( 0.3075E+01, 0.2226E-01)( ( -0.1200E+01, 0.6588E-01)( 0.3133E+00, 0.6560E-02)( 0.7287E+00, 0.1178E-01)( 0.9570E+00, 0.1124E-01)( 0.1084E+01, 0.9124E-02)( -0.7809E-02, -0.1614E-02)( 0.3075E+01, 0.3708E-01)( ( -0.1200E+01, 0.9262E-01)( 0.3133E+00, 0.9132E-02)( 0.7288E+00, 0.1634E-01)( 0.9572E+00, 0.1556E-01)( 0.1084E+01, 0.1262E-01)( -0.7982E-02, -0.2160E-02)( 0.3076E+01, 0.5149E-01)( ( -0.1200E+01, 0.1147E+00)( 0.3132E+00, 0.1121E-01)( 0.7288E+00, 0.2001E-01)( 0.9574E+00, 0.1902E-01)( 0.1085E+01, 0.1541E-01)( -0.8127E-02, -0.2560E-02)( 0.3076E+01, 0.6309E-01)( ( -0.1200E+01, 0.1284E+00)( 0.3131E+00, 0.1248E-01)( 0.7288E+00, 0.2224E-01)( 0.9575E+00, 0.2111E-01)( 0.1085E+01, 0.1710E-01)( -0.8212E-02, -0.2786E-02)( 0.3076E+01, 0.7015E-01)( ( -0.1198E+01, 0.1318E+00)( 0.3133E+00, 0.1280E-01)( 0.7291E+00, 0.2279E-01)( 0.9577E+00, 0.2161E-01)( 0.1085E+01, 0.1749E-01)( -0.8257E-02, -0.2830E-02)( 0.3077E+01, 0.7187E-01)( ( -0.1191E+01, 0.1318E+00)( 0.3139E+00, 0.1285E-01)( 0.7302E+00, 0.2281E-01)( 0.9588E+00, 0.2159E-01)( 0.1086E+01, 0.1744E-01)( -0.8369E-02, -0.2791E-02)( 0.3080E+01, 0.7190E-01)( ( -0.1179E+01, 0.1318E+00)( 0.3151E+00, 0.1294E-01)( 0.7323E+00, 0.2288E-01)( 0.9607E+00, 0.2156E-01)( 0.1087E+01, 0.1737E-01)( -0.8572E-02, -0.2730E-02)( 0.3087E+01, 0.7201E-01)( ( -0.1161E+01, 0.1318E+00)( 0.3168E+00, 0.1308E-01)( 0.7352E+00, 0.2300E-01)( 0.9635E+00, 0.2155E-01)( 0.1090E+01, 0.1729E-01)( -0.8870E-02, -0.2659E-02)( 0.3096E+01, 0.7226E-01)( ( -0.1138E+01, 0.1318E+00)( 0.3191E+00, 0.1330E-01)( 0.7392E+00, 0.2321E-01)( 0.9672E+00, 0.2159E-01)( 0.1093E+01, 0.1724E-01)( -0.9263E-02, -0.2592E-02)( 0.3109E+01, 0.7276E-01)( ( -0.1109E+01, 0.1318E+00)( 0.3219E+00, 0.1361E-01)( 0.7441E+00, 0.2355E-01)( 0.9717E+00, 0.2172E-01)( 0.1096E+01, 0.1723E-01)( -0.9753E-02, -0.2542E-02)( 0.3124E+01, 0.7357E-01)( ( -0.1075E+01, 0.1318E+00)( 0.3253E+00, 0.1402E-01)( 0.7500E+00, 0.2404E-01)( 0.9772E+00, 0.2195E-01)( 0.1101E+01, 0.1728E-01)( -0.1034E-01, -0.2521E-02)( 0.3143E+01, 0.7477E-01)( ( -0.1037E+01, 0.1318E+00)( 0.3294E+00, 0.1456E-01)( 0.7570E+00, 0.2470E-01)( 0.9835E+00, 0.2230E-01)( 0.1105E+01, 0.1741E-01)( -0.1102E-01, -0.2537E-02)( 0.3164E+01, 0.7644E-01)( ( -0.9938E+00, 0.1318E+00)( 0.3342E+00, 0.1525E-01)( 0.7651E+00, 0.2556E-01)( 0.9908E+00, 0.2279E-01)( 0.1111E+01, 0.1762E-01)( -0.1181E-01, -0.2598E-02)( 0.3189E+01, 0.7862E-01)( ( -0.9464E+00, 0.1318E+00)( 0.3397E+00, 0.1611E-01)( 0.7743E+00, 0.2666E-01)( 0.9990E+00, 0.2342E-01)( 0.1117E+01, 0.1791E-01)( -0.1272E-01, -0.2711E-02)( 0.3218E+01, 0.8140E-01)( ( -0.8949E+00, 0.1318E+00)( 0.3461E+00, 0.1719E-01)( 0.7848E+00, 0.2803E-01)( 0.1008E+01, 0.2423E-01)( 0.1124E+01, 0.1829E-01)( -0.1376E-01, -0.2887E-02)( 0.3250E+01, 0.8485E-01)( ( -0.8397E+00, 0.1318E+00)( 0.3534E+00, 0.1855E-01)( 0.7967E+00, 0.2974E-01)( 0.1018E+01, 0.2521E-01)( 0.1132E+01, 0.1877E-01)( -0.1497E-01, -0.3139E-02)( 0.3286E+01, 0.8913E-01)( ( -0.7810E+00, 0.1318E+00)( 0.3618E+00, 0.2026E-01)( 0.8101E+00, 0.3186E-01)( 0.1030E+01, 0.2642E-01)( 0.1141E+01, 0.1934E-01)( -0.1637E-01, -0.3489E-02)( 0.3326E+01, 0.9440E-01)( ( -0.7193E+00, 0.1318E+00)( 0.3714E+00, 0.2246E-01)( 0.8253E+00, 0.3453E-01)( 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0.1425E+01, 0.1306E+00)( -0.1040E-02, -0.9142E-01)( 0.4224E+01, 0.1229E+01)( ( 0.6209E+00, 0.1318E+00)( 0.4116E+00, 0.3333E+00)( 0.1005E+01, 0.5172E+00)( 0.1361E+01, 0.3408E+00)( 0.1428E+01, 0.1356E+00)( 0.8010E-02, -0.9559E-01)( 0.4214E+01, 0.1231E+01)( ( 0.6389E+00, 0.1318E+00)( 0.4108E+00, 0.3300E+00)( 0.9958E+00, 0.5129E+00)( 0.1356E+01, 0.3448E+00)( 0.1431E+01, 0.1391E+00)( 0.1577E-01, -0.9729E-01)( 0.4209E+01, 0.1229E+01)( ( 0.6514E+00, 0.1318E+00)( 0.4108E+00, 0.3274E+00)( 0.9907E+00, 0.5089E+00)( 0.1353E+01, 0.3465E+00)( 0.1433E+01, 0.1413E+00)( 0.2134E-01, -0.9756E-01)( 0.4209E+01, 0.1226E+01)( ( 0.6584E+00, 0.1318E+00)( 0.4111E+00, 0.3259E+00)( 0.9883E+00, 0.5063E+00)( 0.1351E+01, 0.3470E+00)( 0.1434E+01, 0.1425E+00)( 0.2442E-01, -0.9737E-01)( 0.4209E+01, 0.1224E+01)( ( 0.6635E+00, 0.1318E+00)( 0.4115E+00, 0.3247E+00)( 0.9869E+00, 0.5043E+00)( 0.1350E+01, 0.3473E+00)( 0.1434E+01, 0.1433E+00)( 0.2662E-01, -0.9709E-01)( 0.4210E+01, 0.1223E+01)( ( 0.6771E+00, 0.1318E+00)( 0.4132E+00, 0.3216E+00)( 0.9840E+00, 0.4985E+00)( 0.1348E+01, 0.3475E+00)( 0.1437E+01, 0.1453E+00)( 0.3236E-01, -0.9572E-01)( 0.4215E+01, 0.1217E+01)( ( 0.6984E+00, 0.1318E+00)( 0.4181E+00, 0.3171E+00)( 0.9833E+00, 0.4890E+00)( 0.1347E+01, 0.3468E+00)( 0.1440E+01, 0.1483E+00)( 0.4023E-01, -0.9215E-01)( 0.4229E+01, 0.1209E+01)( ( 0.7223E+00, 0.1318E+00)( 0.4270E+00, 0.3135E+00)( 0.9876E+00, 0.4798E+00)( 0.1350E+01, 0.3460E+00)( 0.1445E+01, 0.1517E+00)( 0.4699E-01, -0.8685E-01)( 0.4256E+01, 0.1204E+01)( ( 0.7425E+00, 0.1318E+00)( 0.4369E+00, 0.3127E+00)( 0.9945E+00, 0.4746E+00)( 0.1354E+01, 0.3466E+00)( 0.1450E+01, 0.1550E+00)( 0.5093E-01, -0.8214E-01)( 0.4286E+01, 0.1207E+01)( ( 0.7574E+00, 0.1318E+00)( 0.4453E+00, 0.3138E+00)( 0.1001E+01, 0.4727E+00)( 0.1358E+01, 0.3483E+00)( 0.1453E+01, 0.1578E+00)( 0.5293E-01, -0.7895E-01)( 0.4310E+01, 0.1214E+01)( ( 0.7499E+00, 0.1224E+00)( 0.4415E+00, 0.3075E+00)( 0.9962E+00, 0.4692E+00)( 0.1357E+01, 0.3445E+00)( 0.1453E+01, 0.1540E+00)( 0.5416E-01, -0.8170E-01)( 0.4302E+01, 0.1194E+01)( ( 0.7499E+00, 0.1035E+00)( 0.4415E+00, 0.2942E+00)( 0.9931E+00, 0.4579E+00)( 0.1358E+01, 0.3369E+00)( 0.1457E+01, 0.1488E+00)( 0.5948E-01, -0.8338E-01)( 0.4309E+01, 0.1154E+01)( ( 0.7499E+00, 0.8470E-01)( 0.4401E+00, 0.2774E+00)( 0.9898E+00, 0.4411E+00)( 0.1359E+01, 0.3254E+00)( 0.1460E+01, 0.1425E+00)( 0.6652E-01, -0.8360E-01)( 0.4315E+01, 0.1103E+01)( ( 0.7499E+00, 0.6588E-01)( 0.4375E+00, 0.2558E+00)( 0.9875E+00, 0.4152E+00)( 0.1358E+01, 0.3071E+00)( 0.1464E+01, 0.1340E+00)( 0.7581E-01, -0.8119E-01)( 0.4323E+01, 0.1031E+01)( ( 0.7499E+00, 0.4706E-01)( 0.4352E+00, 0.2269E+00)( 0.9890E+00, 0.3733E+00)( 0.1358E+01, 0.2766E+00)( 0.1467E+01, 0.1215E+00)( 0.8789E-01, -0.7405E-01)( 0.4338E+01, 0.9241E+00)( ( 0.7499E+00, 0.2823E-01)( 0.4375E+00, 0.1864E+00)( 0.1001E+01, 0.3021E+00)( 0.1361E+01, 0.2235E+00)( 0.1472E+01, 0.1007E+00)( 0.1029E+00, -0.5807E-01)( 0.4373E+01, 0.7545E+00)( ( 0.7499E+00, 0.9412E-02)( 0.4623E+00, 0.1321E+00)( 0.1037E+01, 0.1825E+00)( 0.1375E+01, 0.1329E+00)( 0.1478E+01, 0.6367E-01)( 0.1207E+00, -0.2443E-01)( 0.4473E+01, 0.4868E+00)( #Sb51 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kk # I1 : 37 # ISPIN : 1 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( -0.3240E+00, -0.6572E-03)( -0.6008E+00, -0.9363E-03)( 0.7481E+01, -0.1571E+00)( -0.1611E+01, -0.7955E-03)( -0.2806E-02, -0.4449E-05)( 0.4942E+01, -0.1595E+00)( ( -0.1200E+01, 0.1703E-01)( -0.3240E+00, -0.3337E-02)( -0.6008E+00, -0.4755E-02)( 0.7407E+01, -0.7905E+00)( -0.1611E+01, -0.4040E-02)( -0.2807E-02, -0.2248E-04)( 0.4868E+01, -0.8027E+00)( ( -0.1200E+01, 0.3914E-01)( -0.3238E+00, -0.7665E-02)( -0.6006E+00, -0.1093E-01)( 0.7094E+01, -0.1745E+01)( -0.1611E+01, -0.9286E-02)( -0.2811E-02, -0.5060E-04)( 0.4556E+01, -0.1773E+01)( ( -0.1200E+01, 0.6588E-01)( -0.3234E+00, -0.1288E-01)( -0.6003E+00, -0.1838E-01)( 0.6475E+01, -0.2699E+01)( -0.1611E+01, -0.1562E-01)( -0.2819E-02, -0.8154E-04)( 0.3937E+01, -0.2746E+01)( ( -0.1200E+01, 0.9262E-01)( -0.3228E+00, -0.1806E-01)( -0.5999E+00, -0.2580E-01)( 0.5714E+01, -0.3385E+01)( -0.1611E+01, -0.2196E-01)( -0.2828E-02, -0.1084E-03)( 0.3178E+01, -0.3451E+01)( ( -0.1200E+01, 0.1147E+00)( -0.3221E+00, -0.2231E-01)( -0.5994E+00, -0.3193E-01)( 0.5061E+01, -0.3762E+01)( -0.1611E+01, -0.2719E-01)( -0.2836E-02, -0.1275E-03)( 0.2526E+01, -0.3843E+01)( ( -0.1200E+01, 0.1284E+00)( -0.3216E+00, -0.2492E-01)( -0.5990E+00, -0.3570E-01)( 0.4667E+01, -0.3921E+01)( -0.1610E+01, -0.3042E-01)( -0.2840E-02, -0.1382E-03)( 0.2133E+01, -0.4012E+01)( ( -0.1198E+01, 0.1318E+00)( -0.3218E+00, -0.2562E-01)( -0.5994E+00, -0.3668E-01)( 0.4558E+01, -0.3907E+01)( -0.1611E+01, -0.3124E-01)( -0.2843E-02, -0.1402E-03)( 0.2023E+01, -0.4000E+01)( ( -0.1191E+01, 0.1318E+00)( -0.3232E+00, -0.2588E-01)( -0.6013E+00, -0.3688E-01)( 0.4492E+01, -0.3720E+01)( -0.1612E+01, -0.3134E-01)( -0.2848E-02, -0.1382E-03)( 0.1953E+01, -0.3814E+01)( ( -0.1179E+01, 0.1318E+00)( -0.3256E+00, -0.2637E-01)( -0.6048E+00, -0.3725E-01)( 0.4367E+01, -0.3412E+01)( -0.1615E+01, -0.3152E-01)( -0.2857E-02, -0.1352E-03)( 0.1818E+01, -0.3507E+01)( ( -0.1161E+01, 0.1318E+00)( -0.3292E+00, -0.2709E-01)( -0.6099E+00, -0.3779E-01)( 0.4175E+01, -0.3025E+01)( -0.1620E+01, -0.3179E-01)( -0.2872E-02, -0.1317E-03)( 0.1614E+01, -0.3122E+01)( ( -0.1138E+01, 0.1318E+00)( -0.3339E+00, -0.2808E-01)( -0.6166E+00, -0.3853E-01)( 0.3922E+01, -0.2605E+01)( -0.1625E+01, -0.3214E-01)( -0.2891E-02, -0.1286E-03)( 0.1343E+01, -0.2704E+01)( ( -0.1109E+01, 0.1318E+00)( -0.3400E+00, -0.2938E-01)( -0.6250E+00, -0.3947E-01)( 0.3618E+01, -0.2192E+01)( -0.1632E+01, -0.3258E-01)( -0.2915E-02, -0.1266E-03)( 0.1017E+01, -0.2294E+01)( ( -0.1075E+01, 0.1318E+00)( -0.3475E+00, -0.3104E-01)( -0.6351E+00, -0.4065E-01)( 0.3282E+01, -0.1816E+01)( -0.1641E+01, -0.3311E-01)( -0.2944E-02, 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0.6588E-01)( 0.2843E+00, -0.2571E+00)( -0.1410E+01, -0.1850E+01)( -0.9038E+00, -0.2823E+00)( -0.2510E+01, -0.1144E+00)( 0.1987E-01, -0.2630E-02)( -0.4520E+01, -0.2506E+01)( ( 0.7499E+00, 0.4706E-01)( 0.3209E+00, -0.2406E+00)( -0.1705E+01, -0.1751E+01)( -0.9032E+00, -0.2392E+00)( -0.2516E+01, -0.9197E-01)( 0.2243E-01, -0.2584E-02)( -0.4781E+01, -0.2325E+01)( ( 0.7499E+00, 0.2823E-01)( 0.3685E+00, -0.2030E+00)( -0.2119E+01, -0.1525E+01)( -0.9028E+00, -0.1813E+00)( -0.2521E+01, -0.6589E-01)( 0.2545E-01, -0.1996E-02)( -0.5149E+01, -0.1977E+01)( ( 0.7499E+00, 0.9412E-02)( 0.4269E+00, -0.1180E+00)( -0.2710E+01, -0.1098E+01)( -0.9096E+00, -0.9834E-01)( -0.2529E+01, -0.3388E-01)( 0.2891E-01, -0.2219E-03)( -0.5693E+01, -0.1348E+01)( #Sb51 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kk # I1 : 37 # ISPIN : 2 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( 0.3240E+00, 0.6572E-03)( 0.6008E+00, 0.9363E-03)( -0.7481E+01, 0.1571E+00)( 0.1611E+01, 0.7955E-03)( 0.2806E-02, 0.4449E-05)( -0.4942E+01, 0.1595E+00)( ( -0.1200E+01, 0.1703E-01)( 0.3240E+00, 0.3337E-02)( 0.6008E+00, 0.4755E-02)( -0.7407E+01, 0.7905E+00)( 0.1611E+01, 0.4040E-02)( 0.2807E-02, 0.2248E-04)( -0.4868E+01, 0.8027E+00)( ( -0.1200E+01, 0.3914E-01)( 0.3238E+00, 0.7665E-02)( 0.6006E+00, 0.1093E-01)( -0.7094E+01, 0.1745E+01)( 0.1611E+01, 0.9286E-02)( 0.2811E-02, 0.5060E-04)( -0.4556E+01, 0.1773E+01)( ( -0.1200E+01, 0.6588E-01)( 0.3234E+00, 0.1288E-01)( 0.6003E+00, 0.1838E-01)( -0.6475E+01, 0.2699E+01)( 0.1611E+01, 0.1562E-01)( 0.2819E-02, 0.8154E-04)( -0.3937E+01, 0.2746E+01)( ( -0.1200E+01, 0.9262E-01)( 0.3228E+00, 0.1806E-01)( 0.5999E+00, 0.2580E-01)( -0.5714E+01, 0.3385E+01)( 0.1611E+01, 0.2196E-01)( 0.2828E-02, 0.1084E-03)( -0.3178E+01, 0.3451E+01)( ( -0.1200E+01, 0.1147E+00)( 0.3221E+00, 0.2231E-01)( 0.5994E+00, 0.3193E-01)( -0.5061E+01, 0.3762E+01)( 0.1611E+01, 0.2719E-01)( 0.2836E-02, 0.1275E-03)( -0.2526E+01, 0.3843E+01)( ( -0.1200E+01, 0.1284E+00)( 0.3216E+00, 0.2492E-01)( 0.5990E+00, 0.3570E-01)( -0.4667E+01, 0.3921E+01)( 0.1610E+01, 0.3042E-01)( 0.2840E-02, 0.1382E-03)( -0.2133E+01, 0.4012E+01)( ( -0.1198E+01, 0.1318E+00)( 0.3218E+00, 0.2562E-01)( 0.5994E+00, 0.3668E-01)( -0.4558E+01, 0.3907E+01)( 0.1611E+01, 0.3124E-01)( 0.2843E-02, 0.1402E-03)( -0.2023E+01, 0.4000E+01)( ( -0.1191E+01, 0.1318E+00)( 0.3232E+00, 0.2588E-01)( 0.6013E+00, 0.3688E-01)( -0.4492E+01, 0.3720E+01)( 0.1612E+01, 0.3134E-01)( 0.2848E-02, 0.1382E-03)( -0.1953E+01, 0.3814E+01)( ( -0.1179E+01, 0.1318E+00)( 0.3256E+00, 0.2637E-01)( 0.6048E+00, 0.3725E-01)( -0.4367E+01, 0.3412E+01)( 0.1615E+01, 0.3152E-01)( 0.2857E-02, 0.1352E-03)( -0.1818E+01, 0.3507E+01)( ( -0.1161E+01, 0.1318E+00)( 0.3292E+00, 0.2709E-01)( 0.6099E+00, 0.3779E-01)( -0.4175E+01, 0.3025E+01)( 0.1620E+01, 0.3179E-01)( 0.2872E-02, 0.1317E-03)( -0.1614E+01, 0.3122E+01)( ( 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0.1674E+01, 0.3531E-01)( 0.3065E-02, 0.1383E-03)( 0.4641E+00, 0.1115E+01)( ( -0.8949E+00, 0.1318E+00)( 0.3960E+00, 0.4327E-01)( 0.6951E+00, 0.4852E-01)( -0.1969E+01, 0.8165E+00)( 0.1688E+01, 0.3627E-01)( 0.3119E-02, 0.1474E-03)( 0.8126E+00, 0.9447E+00)( ( -0.8397E+00, 0.1318E+00)( 0.4143E+00, 0.4865E-01)( 0.7157E+00, 0.5161E-01)( -0.1695E+01, 0.6747E+00)( 0.1703E+01, 0.3736E-01)( 0.3181E-02, 0.1594E-03)( 0.1142E+01, 0.8125E+00)( ( -0.7810E+00, 0.1318E+00)( 0.4363E+00, 0.5565E-01)( 0.7391E+00, 0.5535E-01)( -0.1447E+01, 0.5625E+00)( 0.1720E+01, 0.3858E-01)( 0.3254E-02, 0.1746E-03)( 0.1452E+01, 0.7123E+00)( ( -0.7193E+00, 0.1318E+00)( 0.4628E+00, 0.6496E-01)( 0.7656E+00, 0.5993E-01)( -0.1224E+01, 0.4738E+00)( 0.1738E+01, 0.3996E-01)( 0.3338E-02, 0.1934E-03)( 0.1746E+01, 0.6388E+00)( ( -0.6548E+00, 0.1318E+00)( 0.4948E+00, 0.7766E-01)( 0.7955E+00, 0.6560E-01)( -0.1024E+01, 0.4036E+00)( 0.1758E+01, 0.4151E-01)( 0.3436E-02, 0.2159E-03)( 0.2028E+01, 0.5886E+00)( ( -0.5880E+00, 0.1318E+00)( 0.5342E+00, 0.9558E-01)( 0.8294E+00, 0.7274E-01)( -0.8442E+00, 0.3480E+00)( 0.1780E+01, 0.4327E-01)( 0.3551E-02, 0.2419E-03)( 0.2303E+01, 0.5599E+00)( ( -0.5194E+00, 0.1318E+00)( 0.5830E+00, 0.1220E+00)( 0.8681E+00, 0.8197E-01)( -0.6823E+00, 0.3042E+00)( 0.1803E+01, 0.4527E-01)( 0.3688E-02, 0.2689E-03)( 0.2575E+01, 0.5537E+00)( ( -0.4492E+00, 0.1318E+00)( 0.6437E+00, 0.1632E+00)( 0.9123E+00, 0.9431E-01)( -0.5359E+00, 0.2698E+00)( 0.1827E+01, 0.4759E-01)( 0.3856E-02, 0.2896E-03)( 0.2851E+01, 0.5752E+00)( ( -0.3779E+00, 0.1318E+00)( 0.7171E+00, 0.2318E+00)( 0.9628E+00, 0.1117E+00)( -0.4025E+00, 0.2433E+00)( 0.1853E+01, 0.5035E-01)( 0.4081E-02, 0.2845E-03)( 0.3135E+01, 0.6375E+00)( ( -0.3060E+00, 0.1318E+00)( 0.7921E+00, 0.3503E+00)( 0.1020E+01, 0.1378E+00)( -0.2805E+00, 0.2240E+00)( 0.1881E+01, 0.5382E-01)( 0.4468E-02, 0.2312E-03)( 0.3416E+01, 0.7661E+00)( ( -0.2339E+00, 0.1318E+00)( 0.8221E+00, 0.5309E+00)( 0.1078E+01, 0.1772E+00)( -0.1689E+00, 0.2119E+00)( 0.1909E+01, 0.5829E-01)( 0.5284E-02, 0.3086E-03)( 0.3645E+01, 0.9785E+00)( ( -0.1620E+00, 0.1318E+00)( 0.7685E+00, 0.7125E+00)( 0.1125E+01, 0.2262E+00)( -0.6936E-01, 0.2063E+00)( 0.1938E+01, 0.6344E-01)( 0.6375E-02, 0.1308E-02)( 0.3768E+01, 0.1210E+01)( ( -0.9077E-01, 0.1318E+00)( 0.7048E+00, 0.8629E+00)( 0.1163E+01, 0.2622E+00)( 0.1683E-01, 0.2010E+00)( 0.1966E+01, 0.6755E-01)( 0.6268E-02, 0.3144E-02)( 0.3857E+01, 0.1397E+01)( ( -0.2059E-01, 0.1318E+00)( 0.6209E+00, 0.1104E+01)( 0.1224E+01, 0.2809E+00)( 0.9833E-01, 0.1910E+00)( 0.1997E+01, 0.7014E-01)( 0.5147E-02, 0.3936E-02)( 0.3945E+01, 0.1650E+01)( ( 0.4808E-01, 0.1318E+00)( 0.2759E+00, 0.1372E+01)( 0.1320E+01, 0.3158E+00)( 0.1803E+00, 0.1830E+00)( 0.2029E+01, 0.7328E-01)( 0.4467E-02, 0.4007E-02)( 0.3810E+01, 0.1948E+01)( ( 0.1148E+00, 0.1318E+00)( -0.2244E+00, 0.1292E+01)( 0.1438E+01, 0.3804E+00)( 0.2602E+00, 0.1790E+00)( 0.2063E+01, 0.7707E-01)( 0.4205E-02, 0.3824E-02)( 0.3541E+01, 0.1932E+01)( ( 0.1793E+00, 0.1318E+00)( -0.4822E+00, 0.9588E+00)( 0.1575E+01, 0.4874E+00)( 0.3387E+00, 0.1792E+00)( 0.2098E+01, 0.8126E-01)( 0.4658E-02, 0.3808E-02)( 0.3535E+01, 0.1710E+01)( ( 0.2410E+00, 0.1318E+00)( -0.5039E+00, 0.6610E+00)( 0.1717E+01, 0.6636E+00)( 0.4154E+00, 0.1854E+00)( 0.2135E+01, 0.8662E-01)( 0.5416E-02, 0.4621E-02)( 0.3769E+01, 0.1601E+01)( ( 0.2997E+00, 0.1318E+00)( -0.4305E+00, 0.4766E+00)( 0.1815E+01, 0.9283E+00)( 0.4884E+00, 0.1989E+00)( 0.2172E+01, 0.9381E-01)( 0.5774E-02, 0.6353E-02)( 0.4050E+01, 0.1704E+01)( ( 0.3550E+00, 0.1318E+00)( -0.3453E+00, 0.3804E+00)( 0.1800E+01, 0.1248E+01)( 0.5545E+00, 0.2196E+00)( 0.2207E+01, 0.1029E+00)( 0.5049E-02, 0.8625E-02)( 0.4221E+01, 0.1959E+01)( ( 0.4064E+00, 0.1318E+00)( -0.2762E+00, 0.3353E+00)( 0.1653E+01, 0.1533E+01)( 0.6111E+00, 0.2446E+00)( 0.2240E+01, 0.1131E+00)( 0.3008E-02, 0.1047E-01)( 0.4231E+01, 0.2236E+01)( ( 0.4539E+00, 0.1318E+00)( -0.2270E+00, 0.3165E+00)( 0.1430E+01, 0.1714E+01)( 0.6581E+00, 0.2707E+00)( 0.2270E+01, 0.1229E+00)( 0.4458E-03, 0.1109E-01)( 0.4132E+01, 0.2435E+01)( ( 0.4969E+00, 0.1318E+00)( -0.1939E+00, 0.3107E+00)( 0.1206E+01, 0.1784E+01)( 0.6964E+00, 0.2959E+00)( 0.2297E+01, 0.1316E+00)( -0.1672E-02, 0.1083E-01)( 0.4005E+01, 0.2533E+01)( ( 0.5354E+00, 0.1318E+00)( -0.1731E+00, 0.3122E+00)( 0.1030E+01, 0.1776E+01)( 0.7264E+00, 0.3187E+00)( 0.2322E+01, 0.1388E+00)( -0.3257E-02, 0.1042E-01)( 0.3902E+01, 0.2556E+01)( ( 0.5690E+00, 0.1318E+00)( -0.1629E+00, 0.3173E+00)( 0.9170E+00, 0.1732E+01)( 0.7492E+00, 0.3373E+00)( 0.2345E+01, 0.1448E+00)( -0.4676E-02, 0.1010E-01)( 0.3844E+01, 0.2541E+01)( ( 0.5976E+00, 0.1318E+00)( -0.1614E+00, 0.3226E+00)( 0.8603E+00, 0.1684E+01)( 0.7667E+00, 0.3507E+00)( 0.2365E+01, 0.1497E+00)( -0.6075E-02, 0.9727E-02)( 0.3825E+01, 0.2517E+01)( ( 0.6209E+00, 0.1318E+00)( -0.1655E+00, 0.3256E+00)( 0.8409E+00, 0.1651E+01)( 0.7804E+00, 0.3594E+00)( 0.2383E+01, 0.1537E+00)( -0.7361E-02, 0.9229E-02)( 0.3831E+01, 0.2499E+01)( ( 0.6389E+00, 0.1318E+00)( -0.1715E+00, 0.3258E+00)( 0.8405E+00, 0.1634E+01)( 0.7913E+00, 0.3644E+00)( 0.2396E+01, 0.1568E+00)( -0.8403E-02, 0.8666E-02)( 0.3848E+01, 0.2490E+01)( ( 0.6514E+00, 0.1318E+00)( -0.1768E+00, 0.3244E+00)( 0.8462E+00, 0.1629E+01)( 0.7995E+00, 0.3671E+00)( 0.2406E+01, 0.1590E+00)( -0.9132E-02, 0.8168E-02)( 0.3866E+01, 0.2488E+01)( ( 0.6584E+00, 0.1318E+00)( -0.1800E+00, 0.3229E+00)( 0.8510E+00, 0.1629E+01)( 0.8042E+00, 0.3683E+00)( 0.2412E+01, 0.1603E+00)( -0.9532E-02, 0.7849E-02)( 0.3878E+01, 0.2489E+01)( ( 0.6635E+00, 0.1318E+00)( -0.1823E+00, 0.3216E+00)( 0.8550E+00, 0.1631E+01)( 0.8079E+00, 0.3691E+00)( 0.2416E+01, 0.1612E+00)( -0.9816E-02, 0.7601E-02)( 0.3887E+01, 0.2491E+01)( ( 0.6771E+00, 0.1318E+00)( -0.1888E+00, 0.3166E+00)( 0.8675E+00, 0.1642E+01)( 0.8183E+00, 0.3710E+00)( 0.2427E+01, 0.1638E+00)( -0.1056E-01, 0.6853E-02)( 0.3914E+01, 0.2500E+01)( ( 0.6984E+00, 0.1318E+00)( -0.1980E+00, 0.3054E+00)( 0.8871E+00, 0.1678E+01)( 0.8368E+00, 0.3734E+00)( 0.2446E+01, 0.1681E+00)( -0.1158E-01, 0.5492E-02)( 0.3960E+01, 0.2530E+01)( ( 0.7223E+00, 0.1318E+00)( -0.2052E+00, 0.2887E+00)( 0.8993E+00, 0.1748E+01)( 0.8611E+00, 0.3766E+00)( 0.2467E+01, 0.1737E+00)( -0.1248E-01, 0.3740E-02)( 0.4010E+01, 0.2591E+01)( ( 0.7425E+00, 0.1318E+00)( -0.2079E+00, 0.2729E+00)( 0.8915E+00, 0.1829E+01)( 0.8844E+00, 0.3809E+00)( 0.2485E+01, 0.1790E+00)( -0.1301E-01, 0.2126E-02)( 0.4040E+01, 0.2664E+01)( ( 0.7574E+00, 0.1318E+00)( -0.2079E+00, 0.2611E+00)( 0.8702E+00, 0.1898E+01)( 0.9028E+00, 0.3854E+00)( 0.2499E+01, 0.1834E+00)( -0.1327E-01, 0.8957E-03)( 0.4051E+01, 0.2729E+01)( ( 0.7499E+00, 0.1224E+00)( -0.2159E+00, 0.2670E+00)( 0.9292E+00, 0.1875E+01)( 0.8961E+00, 0.3711E+00)( 0.2495E+01, 0.1723E+00)( -0.1395E-01, 0.1691E-02)( 0.4090E+01, 0.2687E+01)( ( 0.7499E+00, 0.1035E+00)( -0.2338E+00, 0.2664E+00)( 0.1044E+01, 0.1890E+01)( 0.9003E+00, 0.3456E+00)( 0.2500E+01, 0.1540E+00)( -0.1569E-01, 0.2052E-02)( 0.4195E+01, 0.2658E+01)( ( 0.7499E+00, 0.8470E-01)( -0.2560E+00, 0.2639E+00)( 0.1199E+01, 0.1887E+01)( 0.9029E+00, 0.3166E+00)( 0.2505E+01, 0.1349E+00)( -0.1765E-01, 0.2396E-02)( 0.4333E+01, 0.2604E+01)( ( 0.7499E+00, 0.6588E-01)( -0.2843E+00, 0.2571E+00)( 0.1410E+01, 0.1850E+01)( 0.9038E+00, 0.2823E+00)( 0.2510E+01, 0.1144E+00)( -0.1987E-01, 0.2630E-02)( 0.4520E+01, 0.2506E+01)( ( 0.7499E+00, 0.4706E-01)( -0.3209E+00, 0.2406E+00)( 0.1705E+01, 0.1751E+01)( 0.9032E+00, 0.2392E+00)( 0.2516E+01, 0.9197E-01)( -0.2243E-01, 0.2584E-02)( 0.4781E+01, 0.2325E+01)( ( 0.7499E+00, 0.2823E-01)( -0.3685E+00, 0.2030E+00)( 0.2119E+01, 0.1525E+01)( 0.9028E+00, 0.1813E+00)( 0.2521E+01, 0.6589E-01)( -0.2545E-01, 0.1996E-02)( 0.5149E+01, 0.1977E+01)( ( 0.7499E+00, 0.9412E-02)( -0.4269E+00, 0.1180E+00)( 0.2710E+01, 0.1098E+01)( 0.9096E+00, 0.9834E-01)( 0.2529E+01, 0.3388E-01)( -0.2891E-01, 0.2219E-03)( 0.5693E+01, 0.1348E+01)( #Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kk # I1 : 38 # ISPIN : 1 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( -0.3200E+00, -0.3716E-03)( -0.7411E+00, -0.6734E-03)( -0.9689E+00, -0.6482E-03)( -0.1094E+01, -0.5337E-03)( 0.2467E-01, 0.2383E-03)( -0.3100E+01, -0.1989E-02)( ( -0.1200E+01, 0.1703E-01)( -0.3200E+00, -0.1886E-02)( -0.7411E+00, -0.3415E-02)( -0.9690E+00, -0.3287E-02)( -0.1094E+01, -0.2706E-02)( 0.2472E-01, 0.1205E-02)( -0.3100E+01, -0.1009E-01)( ( -0.1200E+01, 0.3914E-01)( -0.3201E+00, -0.4316E-02)( -0.7412E+00, -0.7807E-02)( -0.9691E+00, -0.7505E-02)( -0.1095E+01, -0.6174E-02)( 0.2490E-01, 0.2724E-02)( -0.3100E+01, -0.2308E-01)( ( -0.1200E+01, 0.6588E-01)( -0.3200E+00, -0.7203E-02)( -0.7414E+00, -0.1299E-01)( -0.9694E+00, -0.1246E-01)( -0.1095E+01, -0.1024E-01)( 0.2525E-01, 0.4428E-02)( -0.3100E+01, -0.3847E-01)( ( -0.1200E+01, 0.9262E-01)( -0.3200E+00, -0.1002E-01)( -0.7415E+00, -0.1801E-01)( -0.9697E+00, -0.1723E-01)( -0.1095E+01, -0.1413E-01)( 0.2567E-01, 0.5955E-02)( -0.3101E+01, -0.5344E-01)( ( -0.1200E+01, 0.1147E+00)( -0.3199E+00, -0.1229E-01)( -0.7415E+00, -0.2204E-01)( -0.9700E+00, -0.2103E-01)( -0.1096E+01, -0.1723E-01)( 0.2602E-01, 0.7087E-02)( -0.3101E+01, -0.6551E-01)( ( -0.1200E+01, 0.1284E+00)( -0.3198E+00, -0.1368E-01)( -0.7415E+00, -0.2448E-01)( -0.9701E+00, -0.2333E-01)( -0.1096E+01, -0.1909E-01)( 0.2623E-01, 0.7736E-02)( -0.3101E+01, -0.7285E-01)( ( -0.1198E+01, 0.1318E+00)( -0.3200E+00, -0.1403E-01)( -0.7418E+00, -0.2508E-01)( -0.9704E+00, -0.2388E-01)( -0.1096E+01, -0.1953E-01)( 0.2635E-01, 0.7866E-02)( -0.3102E+01, -0.7464E-01)( ( -0.1191E+01, 0.1318E+00)( -0.3207E+00, -0.1408E-01)( -0.7431E+00, -0.2510E-01)( -0.9716E+00, -0.2383E-01)( -0.1097E+01, -0.1945E-01)( 0.2667E-01, 0.7774E-02)( -0.3106E+01, -0.7469E-01)( ( -0.1179E+01, 0.1318E+00)( -0.3220E+00, -0.1418E-01)( -0.7453E+00, -0.2516E-01)( -0.9737E+00, -0.2378E-01)( -0.1099E+01, -0.1934E-01)( 0.2725E-01, 0.7628E-02)( -0.3112E+01, -0.7482E-01)( ( -0.1161E+01, 0.1318E+00)( -0.3238E+00, -0.1435E-01)( -0.7486E+00, -0.2529E-01)( -0.9767E+00, -0.2374E-01)( -0.1101E+01, -0.1921E-01)( 0.2811E-01, 0.7460E-02)( -0.3122E+01, -0.7512E-01)( ( -0.1138E+01, 0.1318E+00)( -0.3263E+00, -0.1460E-01)( -0.7529E+00, -0.2552E-01)( -0.9807E+00, -0.2376E-01)( -0.1104E+01, -0.1910E-01)( 0.2923E-01, 0.7307E-02)( -0.3135E+01, -0.7567E-01)( ( -0.1109E+01, 0.1318E+00)( -0.3294E+00, -0.1496E-01)( -0.7583E+00, -0.2590E-01)( -0.9857E+00, -0.2387E-01)( -0.1108E+01, -0.1905E-01)( 0.3063E-01, 0.7204E-02)( -0.3151E+01, -0.7657E-01)( ( -0.1075E+01, 0.1318E+00)( -0.3332E+00, -0.1544E-01)( -0.7648E+00, -0.2645E-01)( -0.9917E+00, -0.2411E-01)( -0.1113E+01, -0.1906E-01)( 0.3231E-01, 0.7183E-02)( -0.3170E+01, -0.7788E-01)( ( -0.1037E+01, 0.1318E+00)( -0.3377E+00, -0.1607E-01)( -0.7724E+00, -0.2722E-01)( -0.9986E+00, -0.2449E-01)( -0.1118E+01, -0.1917E-01)( 0.3427E-01, 0.7267E-02)( -0.3193E+01, -0.7968E-01)( ( -0.9938E+00, 0.1318E+00)( -0.3429E+00, -0.1689E-01)( -0.7813E+00, -0.2823E-01)( -0.1007E+01, -0.2503E-01)( -0.1125E+01, -0.1937E-01)( 0.3655E-01, 0.7480E-02)( -0.3219E+01, -0.8204E-01)( ( -0.9464E+00, 0.1318E+00)( -0.3491E+00, -0.1792E-01)( -0.7915E+00, -0.2953E-01)( -0.1016E+01, -0.2576E-01)( -0.1132E+01, -0.1968E-01)( 0.3917E-01, 0.7849E-02)( -0.3249E+01, -0.8505E-01)( ( -0.8949E+00, 0.1318E+00)( -0.3561E+00, -0.1923E-01)( -0.8031E+00, -0.3118E-01)( -0.1026E+01, -0.2670E-01)( -0.1139E+01, -0.2010E-01)( 0.4219E-01, 0.8407E-02)( -0.3282E+01, -0.8881E-01)( ( -0.8397E+00, 0.1318E+00)( -0.3643E+00, -0.2090E-01)( -0.8164E+00, -0.3326E-01)( -0.1037E+01, -0.2788E-01)( -0.1148E+01, -0.2064E-01)( 0.4569E-01, 0.9206E-02)( -0.3320E+01, -0.9348E-01)( ( -0.7810E+00, 0.1318E+00)( -0.3737E+00, -0.2304E-01)( -0.8314E+00, -0.3589E-01)( -0.1050E+01, -0.2935E-01)( -0.1157E+01, -0.2132E-01)( 0.4978E-01, 0.1032E-01)( -0.3362E+01, -0.9929E-01)( ( -0.7193E+00, 0.1318E+00)( -0.3846E+00, -0.2585E-01)( -0.8484E+00, -0.3926E-01)( -0.1063E+01, -0.3119E-01)( -0.1167E+01, -0.2216E-01)( 0.5462E-01, 0.1189E-01)( -0.3409E+01, -0.1066E+00)( ( -0.6548E+00, 0.1318E+00)( -0.3974E+00, -0.2965E-01)( -0.8679E+00, -0.4366E-01)( -0.1079E+01, -0.3351E-01)( -0.1178E+01, -0.2320E-01)( 0.6043E-01, 0.1410E-01)( -0.3462E+01, -0.1159E+00)( ( -0.5880E+00, 0.1318E+00)( -0.4124E+00, -0.3497E-01)( -0.8902E+00, -0.4958E-01)( -0.1096E+01, -0.3649E-01)( -0.1190E+01, -0.2451E-01)( 0.6749E-01, 0.1732E-01)( -0.3521E+01, -0.1282E+00)( ( -0.5194E+00, 0.1318E+00)( -0.4302E+00, -0.4285E-01)( -0.9161E+00, -0.5788E-01)( -0.1115E+01, -0.4047E-01)( -0.1203E+01, -0.2619E-01)( 0.7621E-01, 0.2221E-01)( -0.3588E+01, -0.1452E+00)( ( -0.4492E+00, 0.1318E+00)( -0.4513E+00, -0.5533E-01)( -0.9462E+00, -0.7021E-01)( -0.1137E+01, -0.4602E-01)( -0.1217E+01, -0.2846E-01)( 0.8702E-01, 0.3007E-01)( -0.3664E+01, -0.1700E+00)( ( -0.3779E+00, 0.1318E+00)( -0.4751E+00, -0.7664E-01)( -0.9811E+00, -0.8987E-01)( -0.1161E+01, -0.5432E-01)( -0.1232E+01, -0.3175E-01)( 0.9998E-01, 0.4354E-01)( -0.3749E+01, -0.2090E+00)( ( -0.3060E+00, 0.1318E+00)( -0.4953E+00, -0.1141E+00)( -0.1019E+01, -0.1235E+00)( -0.1187E+01, -0.6758E-01)( -0.1248E+01, -0.3686E-01)( 0.1126E+00, 0.6769E-01)( -0.3837E+01, -0.2743E+00)( ( -0.2339E+00, 0.1318E+00)( -0.4902E+00, -0.1664E+00)( -0.1048E+01, -0.1800E+00)( -0.1212E+01, -0.8841E-01)( -0.1263E+01, -0.4458E-01)( 0.1134E+00, 0.1068E+00)( -0.3899E+01, -0.3726E+00)( ( -0.1620E+00, 0.1318E+00)( -0.4488E+00, -0.1953E+00)( -0.1038E+01, -0.2498E+00)( -0.1227E+01, -0.1143E+00)( -0.1275E+01, -0.5332E-01)( 0.8434E-01, 0.1471E+00)( -0.3904E+01, -0.4657E+00)( ( -0.9077E-01, 0.1318E+00)( -0.4173E+00, -0.1781E+00)( -0.9876E+00, -0.2782E+00)( -0.1234E+01, -0.1338E+00)( -0.1284E+01, -0.5819E-01)( 0.3487E-01, 0.1546E+00)( -0.3888E+01, -0.4937E+00)( ( -0.2059E-01, 0.1318E+00)( -0.4248E+00, -0.1529E+00)( -0.9673E+00, -0.2574E+00)( -0.1244E+01, -0.1466E+00)( -0.1297E+01, -0.5976E-01)( 0.8022E-02, 0.1333E+00)( -0.3925E+01, -0.4833E+00)( ( 0.4808E-01, 0.1318E+00)( -0.4500E+00, -0.1455E+00)( -0.9799E+00, -0.2440E+00)( -0.1252E+01, -0.1627E+00)( -0.1313E+01, -0.6370E-01)( 0.3252E-04, 0.1192E+00)( -0.3994E+01, -0.4967E+00)( ( 0.1148E+00, 0.1318E+00)( -0.4810E+00, -0.1491E+00)( -0.1003E+01, -0.2338E+00)( -0.1254E+01, -0.1650E+00)( -0.1327E+01, -0.6737E-01)( -0.6088E-02, 0.1062E+00)( -0.4071E+01, -0.5091E+00)( ( 0.1793E+00, 0.1318E+00)( -0.5210E+00, -0.1675E+00)( -0.1047E+01, -0.2304E+00)( -0.1275E+01, -0.1574E+00)( -0.1343E+01, -0.6925E-01)( -0.1832E-02, 0.9215E-01)( -0.4187E+01, -0.5324E+00)( ( 0.2410E+00, 0.1318E+00)( -0.5608E+00, -0.2114E+00)( -0.1105E+01, -0.2515E+00)( -0.1312E+01, -0.1605E+00)( -0.1363E+01, -0.7268E-01)( 0.1201E-01, 0.8698E-01)( -0.4329E+01, -0.6091E+00)( ( 0.2997E+00, 0.1318E+00)( -0.5795E+00, -0.2827E+00)( -0.1162E+01, -0.3052E+00)( -0.1352E+01, -0.1815E+00)( -0.1385E+01, -0.8094E-01)( 0.2754E-01, 0.9483E-01)( -0.4451E+01, -0.7555E+00)( ( 0.3550E+00, 0.1318E+00)( -0.5560E+00, -0.3594E+00)( -0.1193E+01, -0.3865E+00)( -0.1384E+01, -0.2175E+00)( -0.1405E+01, -0.9433E-01)( 0.3672E-01, 0.1137E+00)( -0.4501E+01, -0.9440E+00)( ( 0.4064E+00, 0.1318E+00)( -0.4994E+00, -0.4073E+00)( -0.1185E+01, -0.4728E+00)( -0.1400E+01, -0.2592E+00)( -0.1420E+01, -0.1103E+00)( 0.3526E-01, 0.1371E+00)( -0.4469E+01, -0.1112E+01)( ( 0.4539E+00, 0.1318E+00)( -0.4405E+00, -0.4173E+00)( -0.1147E+01, -0.5405E+00)( -0.1403E+01, -0.2968E+00)( -0.1429E+01, -0.1254E+00)( 0.2416E-01, 0.1589E+00)( -0.4395E+01, -0.1221E+01)( ( 0.4969E+00, 0.1318E+00)( -0.3989E+00, -0.4043E+00)( -0.1095E+01, -0.5803E+00)( -0.1398E+01, -0.3263E+00)( -0.1435E+01, -0.1378E+00)( 0.6408E-02, 0.1756E+00)( -0.4321E+01, -0.1273E+01)( ( 0.5354E+00, 0.1318E+00)( -0.3760E+00, -0.3844E+00)( -0.1046E+01, -0.5937E+00)( -0.1390E+01, -0.3478E+00)( -0.1439E+01, -0.1468E+00)( -0.1438E-01, 0.1854E+00)( -0.4265E+01, -0.1287E+01)( ( 0.5690E+00, 0.1318E+00)( -0.3663E+00, -0.3661E+00)( -0.1008E+01, -0.5890E+00)( -0.1381E+01, -0.3621E+00)( -0.1443E+01, -0.1531E+00)( -0.3429E-01, 0.1886E+00)( -0.4233E+01, -0.1282E+01)( ( 0.5976E+00, 0.1318E+00)( -0.3642E+00, -0.3519E+00)( -0.9851E+00, -0.5772E+00)( -0.1373E+01, -0.3701E+00)( -0.1447E+01, -0.1577E+00)( -0.5092E-01, 0.1875E+00)( -0.4220E+01, -0.1269E+01)( ( 0.6209E+00, 0.1318E+00)( -0.3658E+00, -0.3418E+00)( -0.9732E+00, -0.5651E+00)( -0.1367E+01, -0.3735E+00)( -0.1451E+01, -0.1613E+00)( -0.6357E-01, 0.1843E+00)( -0.4221E+01, -0.1257E+01)( ( 0.6389E+00, 0.1318E+00)( -0.3689E+00, -0.3350E+00)( -0.9680E+00, -0.5556E+00)( -0.1365E+01, -0.3746E+00)( -0.1454E+01, -0.1640E+00)( -0.7244E-01, 0.1806E+00)( -0.4228E+01, -0.1249E+01)( ( 0.6514E+00, 0.1318E+00)( -0.3719E+00, -0.3309E+00)( -0.9663E+00, -0.5493E+00)( -0.1364E+01, -0.3749E+00)( -0.1456E+01, -0.1658E+00)( -0.7806E-01, 0.1777E+00)( -0.4237E+01, -0.1243E+01)( ( 0.6584E+00, 0.1318E+00)( -0.3738E+00, -0.3289E+00)( -0.9660E+00, -0.5460E+00)( -0.1364E+01, -0.3750E+00)( -0.1458E+01, -0.1669E+00)( -0.8097E-01, 0.1759E+00)( -0.4243E+01, -0.1241E+01)( ( 0.6635E+00, 0.1318E+00)( -0.3754E+00, -0.3275E+00)( -0.9661E+00, -0.5437E+00)( -0.1364E+01, -0.3750E+00)( -0.1459E+01, -0.1676E+00)( -0.8298E-01, 0.1745E+00)( -0.4248E+01, -0.1239E+01)( ( 0.6771E+00, 0.1318E+00)( -0.3801E+00, -0.3244E+00)( -0.9672E+00, -0.5381E+00)( -0.1366E+01, -0.3751E+00)( -0.1462E+01, -0.1697E+00)( -0.8795E-01, 0.1707E+00)( -0.4263E+01, -0.1237E+01)( ( 0.6984E+00, 0.1318E+00)( -0.3890E+00, -0.3212E+00)( -0.9717E+00, -0.5316E+00)( -0.1370E+01, -0.3763E+00)( -0.1467E+01, -0.1733E+00)( -0.9434E-01, 0.1648E+00)( -0.4292E+01, -0.1238E+01)( ( 0.7223E+00, 0.1318E+00)( -0.4005E+00, -0.3209E+00)( -0.9794E+00, -0.5284E+00)( -0.1377E+01, -0.3801E+00)( -0.1473E+01, -0.1779E+00)( -0.9977E-01, 0.1588E+00)( -0.4329E+01, -0.1249E+01)( ( 0.7425E+00, 0.1318E+00)( -0.4109E+00, -0.3236E+00)( -0.9865E+00, -0.5295E+00)( -0.1384E+01, -0.3862E+00)( -0.1478E+01, -0.1827E+00)( -0.1035E+00, 0.1548E+00)( -0.4362E+01, -0.1267E+01)( ( 0.7574E+00, 0.1318E+00)( -0.4184E+00, -0.3273E+00)( -0.9912E+00, -0.5324E+00)( -0.1388E+01, -0.3924E+00)( -0.1481E+01, -0.1867E+00)( -0.1061E+00, 0.1527E+00)( -0.4385E+01, -0.1286E+01)( ( 0.7499E+00, 0.1224E+00)( -0.4171E+00, -0.3201E+00)( -0.9909E+00, -0.5274E+00)( -0.1390E+01, -0.3860E+00)( -0.1482E+01, -0.1823E+00)( -0.1061E+00, 0.1551E+00)( -0.4386E+01, -0.1261E+01)( ( 0.7499E+00, 0.1035E+00)( -0.4224E+00, -0.3078E+00)( -0.9963E+00, -0.5184E+00)( -0.1399E+01, -0.3775E+00)( -0.1488E+01, -0.1770E+00)( -0.1085E+00, 0.1569E+00)( -0.4414E+01, -0.1224E+01)( ( 0.7499E+00, 0.8470E-01)( -0.4288E+00, -0.2918E+00)( -0.1005E+01, -0.5047E+00)( -0.1411E+01, -0.3645E+00)( -0.1494E+01, -0.1702E+00)( -0.1107E+00, 0.1560E+00)( -0.4449E+01, -0.1175E+01)( ( 0.7499E+00, 0.6588E-01)( -0.4369E+00, -0.2701E+00)( -0.1019E+01, -0.4831E+00)( -0.1426E+01, -0.3436E+00)( -0.1502E+01, -0.1608E+00)( -0.1124E+00, 0.1506E+00)( -0.4497E+01, -0.1107E+01)( ( 0.7499E+00, 0.4706E-01)( -0.4479E+00, -0.2389E+00)( -0.1045E+01, -0.4478E+00)( -0.1448E+01, -0.3085E+00)( -0.1511E+01, -0.1464E+00)( -0.1136E+00, 0.1372E+00)( -0.4565E+01, -0.1004E+01)( ( 0.7499E+00, 0.2823E-01)( -0.4636E+00, -0.1895E+00)( -0.1090E+01, -0.3874E+00)( -0.1479E+01, -0.2461E+00)( -0.1523E+01, -0.1222E+00)( -0.1147E+00, 0.1089E+00)( -0.4670E+01, -0.8363E+00)( ( 0.7499E+00, 0.9412E-02)( -0.4856E+00, -0.9910E-01)( -0.1189E+01, -0.3014E+00)( -0.1525E+01, -0.1289E+00)( -0.1541E+01, -0.8295E-01)( -0.1174E+00, 0.5259E-01)( -0.4857E+01, -0.5597E+00)( #Vac0 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kk # I1 : 38 # ISPIN : 2 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( 0.3200E+00, 0.3716E-03)( 0.7411E+00, 0.6734E-03)( 0.9689E+00, 0.6482E-03)( 0.1094E+01, 0.5337E-03)( -0.2467E-01, -0.2383E-03)( 0.3100E+01, 0.1989E-02)( ( -0.1200E+01, 0.1703E-01)( 0.3200E+00, 0.1886E-02)( 0.7411E+00, 0.3415E-02)( 0.9690E+00, 0.3287E-02)( 0.1094E+01, 0.2706E-02)( -0.2472E-01, -0.1205E-02)( 0.3100E+01, 0.1009E-01)( ( -0.1200E+01, 0.3914E-01)( 0.3201E+00, 0.4316E-02)( 0.7412E+00, 0.7807E-02)( 0.9691E+00, 0.7505E-02)( 0.1095E+01, 0.6174E-02)( -0.2490E-01, -0.2724E-02)( 0.3100E+01, 0.2308E-01)( ( -0.1200E+01, 0.6588E-01)( 0.3200E+00, 0.7203E-02)( 0.7414E+00, 0.1299E-01)( 0.9694E+00, 0.1246E-01)( 0.1095E+01, 0.1024E-01)( -0.2525E-01, -0.4428E-02)( 0.3100E+01, 0.3847E-01)( ( -0.1200E+01, 0.9262E-01)( 0.3200E+00, 0.1002E-01)( 0.7415E+00, 0.1801E-01)( 0.9697E+00, 0.1723E-01)( 0.1095E+01, 0.1413E-01)( -0.2567E-01, -0.5955E-02)( 0.3101E+01, 0.5344E-01)( ( -0.1200E+01, 0.1147E+00)( 0.3199E+00, 0.1229E-01)( 0.7415E+00, 0.2204E-01)( 0.9700E+00, 0.2103E-01)( 0.1096E+01, 0.1723E-01)( -0.2602E-01, -0.7087E-02)( 0.3101E+01, 0.6551E-01)( ( -0.1200E+01, 0.1284E+00)( 0.3198E+00, 0.1368E-01)( 0.7415E+00, 0.2448E-01)( 0.9701E+00, 0.2333E-01)( 0.1096E+01, 0.1909E-01)( -0.2623E-01, -0.7736E-02)( 0.3101E+01, 0.7285E-01)( ( -0.1198E+01, 0.1318E+00)( 0.3200E+00, 0.1403E-01)( 0.7418E+00, 0.2508E-01)( 0.9704E+00, 0.2388E-01)( 0.1096E+01, 0.1953E-01)( -0.2635E-01, -0.7866E-02)( 0.3102E+01, 0.7464E-01)( ( -0.1191E+01, 0.1318E+00)( 0.3207E+00, 0.1408E-01)( 0.7431E+00, 0.2510E-01)( 0.9716E+00, 0.2383E-01)( 0.1097E+01, 0.1945E-01)( -0.2667E-01, -0.7774E-02)( 0.3106E+01, 0.7469E-01)( ( -0.1179E+01, 0.1318E+00)( 0.3220E+00, 0.1418E-01)( 0.7453E+00, 0.2516E-01)( 0.9737E+00, 0.2378E-01)( 0.1099E+01, 0.1934E-01)( -0.2725E-01, -0.7628E-02)( 0.3112E+01, 0.7482E-01)( ( -0.1161E+01, 0.1318E+00)( 0.3238E+00, 0.1435E-01)( 0.7486E+00, 0.2529E-01)( 0.9767E+00, 0.2374E-01)( 0.1101E+01, 0.1921E-01)( -0.2811E-01, -0.7460E-02)( 0.3122E+01, 0.7512E-01)( ( -0.1138E+01, 0.1318E+00)( 0.3263E+00, 0.1460E-01)( 0.7529E+00, 0.2552E-01)( 0.9807E+00, 0.2376E-01)( 0.1104E+01, 0.1910E-01)( -0.2923E-01, -0.7307E-02)( 0.3135E+01, 0.7567E-01)( ( -0.1109E+01, 0.1318E+00)( 0.3294E+00, 0.1496E-01)( 0.7583E+00, 0.2590E-01)( 0.9857E+00, 0.2387E-01)( 0.1108E+01, 0.1905E-01)( -0.3063E-01, -0.7204E-02)( 0.3151E+01, 0.7657E-01)( ( -0.1075E+01, 0.1318E+00)( 0.3332E+00, 0.1544E-01)( 0.7648E+00, 0.2645E-01)( 0.9917E+00, 0.2411E-01)( 0.1113E+01, 0.1906E-01)( -0.3231E-01, -0.7183E-02)( 0.3170E+01, 0.7788E-01)( ( -0.1037E+01, 0.1318E+00)( 0.3377E+00, 0.1607E-01)( 0.7724E+00, 0.2722E-01)( 0.9986E+00, 0.2449E-01)( 0.1118E+01, 0.1917E-01)( -0.3427E-01, -0.7267E-02)( 0.3193E+01, 0.7968E-01)( ( -0.9938E+00, 0.1318E+00)( 0.3429E+00, 0.1689E-01)( 0.7813E+00, 0.2823E-01)( 0.1007E+01, 0.2503E-01)( 0.1125E+01, 0.1937E-01)( -0.3655E-01, -0.7480E-02)( 0.3219E+01, 0.8204E-01)( ( -0.9464E+00, 0.1318E+00)( 0.3491E+00, 0.1792E-01)( 0.7915E+00, 0.2953E-01)( 0.1016E+01, 0.2576E-01)( 0.1132E+01, 0.1968E-01)( -0.3917E-01, -0.7849E-02)( 0.3249E+01, 0.8505E-01)( ( -0.8949E+00, 0.1318E+00)( 0.3561E+00, 0.1923E-01)( 0.8031E+00, 0.3118E-01)( 0.1026E+01, 0.2670E-01)( 0.1139E+01, 0.2010E-01)( -0.4219E-01, -0.8407E-02)( 0.3282E+01, 0.8881E-01)( ( -0.8397E+00, 0.1318E+00)( 0.3643E+00, 0.2090E-01)( 0.8164E+00, 0.3326E-01)( 0.1037E+01, 0.2788E-01)( 0.1148E+01, 0.2064E-01)( -0.4569E-01, -0.9206E-02)( 0.3320E+01, 0.9348E-01)( ( -0.7810E+00, 0.1318E+00)( 0.3737E+00, 0.2304E-01)( 0.8314E+00, 0.3589E-01)( 0.1050E+01, 0.2935E-01)( 0.1157E+01, 0.2132E-01)( -0.4978E-01, -0.1032E-01)( 0.3362E+01, 0.9929E-01)( ( -0.7193E+00, 0.1318E+00)( 0.3846E+00, 0.2585E-01)( 0.8484E+00, 0.3926E-01)( 0.1063E+01, 0.3119E-01)( 0.1167E+01, 0.2216E-01)( -0.5462E-01, -0.1189E-01)( 0.3409E+01, 0.1066E+00)( ( -0.6548E+00, 0.1318E+00)( 0.3974E+00, 0.2965E-01)( 0.8679E+00, 0.4366E-01)( 0.1079E+01, 0.3351E-01)( 0.1178E+01, 0.2320E-01)( -0.6043E-01, -0.1410E-01)( 0.3462E+01, 0.1159E+00)( ( -0.5880E+00, 0.1318E+00)( 0.4124E+00, 0.3497E-01)( 0.8902E+00, 0.4958E-01)( 0.1096E+01, 0.3649E-01)( 0.1190E+01, 0.2451E-01)( -0.6749E-01, -0.1732E-01)( 0.3521E+01, 0.1282E+00)( ( -0.5194E+00, 0.1318E+00)( 0.4302E+00, 0.4285E-01)( 0.9161E+00, 0.5788E-01)( 0.1115E+01, 0.4047E-01)( 0.1203E+01, 0.2619E-01)( -0.7621E-01, -0.2221E-01)( 0.3588E+01, 0.1452E+00)( ( -0.4492E+00, 0.1318E+00)( 0.4513E+00, 0.5533E-01)( 0.9462E+00, 0.7021E-01)( 0.1137E+01, 0.4602E-01)( 0.1217E+01, 0.2846E-01)( -0.8702E-01, -0.3007E-01)( 0.3664E+01, 0.1700E+00)( ( -0.3779E+00, 0.1318E+00)( 0.4751E+00, 0.7664E-01)( 0.9811E+00, 0.8987E-01)( 0.1161E+01, 0.5432E-01)( 0.1232E+01, 0.3175E-01)( -0.9998E-01, -0.4354E-01)( 0.3749E+01, 0.2090E+00)( ( -0.3060E+00, 0.1318E+00)( 0.4953E+00, 0.1141E+00)( 0.1019E+01, 0.1235E+00)( 0.1187E+01, 0.6758E-01)( 0.1248E+01, 0.3686E-01)( -0.1126E+00, -0.6769E-01)( 0.3837E+01, 0.2743E+00)( ( -0.2339E+00, 0.1318E+00)( 0.4902E+00, 0.1664E+00)( 0.1048E+01, 0.1800E+00)( 0.1212E+01, 0.8841E-01)( 0.1263E+01, 0.4458E-01)( -0.1134E+00, -0.1068E+00)( 0.3899E+01, 0.3726E+00)( ( -0.1620E+00, 0.1318E+00)( 0.4488E+00, 0.1953E+00)( 0.1038E+01, 0.2498E+00)( 0.1227E+01, 0.1143E+00)( 0.1275E+01, 0.5332E-01)( -0.8434E-01, -0.1471E+00)( 0.3904E+01, 0.4657E+00)( ( -0.9077E-01, 0.1318E+00)( 0.4173E+00, 0.1781E+00)( 0.9876E+00, 0.2782E+00)( 0.1234E+01, 0.1338E+00)( 0.1284E+01, 0.5819E-01)( -0.3487E-01, -0.1546E+00)( 0.3888E+01, 0.4937E+00)( ( -0.2059E-01, 0.1318E+00)( 0.4248E+00, 0.1529E+00)( 0.9673E+00, 0.2574E+00)( 0.1244E+01, 0.1466E+00)( 0.1297E+01, 0.5976E-01)( -0.8022E-02, -0.1333E+00)( 0.3925E+01, 0.4833E+00)( ( 0.4808E-01, 0.1318E+00)( 0.4500E+00, 0.1455E+00)( 0.9799E+00, 0.2440E+00)( 0.1252E+01, 0.1627E+00)( 0.1313E+01, 0.6370E-01)( -0.3252E-04, -0.1192E+00)( 0.3994E+01, 0.4967E+00)( ( 0.1148E+00, 0.1318E+00)( 0.4810E+00, 0.1491E+00)( 0.1003E+01, 0.2338E+00)( 0.1254E+01, 0.1650E+00)( 0.1327E+01, 0.6737E-01)( 0.6088E-02, -0.1062E+00)( 0.4071E+01, 0.5091E+00)( ( 0.1793E+00, 0.1318E+00)( 0.5210E+00, 0.1675E+00)( 0.1047E+01, 0.2304E+00)( 0.1275E+01, 0.1574E+00)( 0.1343E+01, 0.6925E-01)( 0.1832E-02, -0.9215E-01)( 0.4187E+01, 0.5324E+00)( ( 0.2410E+00, 0.1318E+00)( 0.5608E+00, 0.2114E+00)( 0.1105E+01, 0.2515E+00)( 0.1312E+01, 0.1605E+00)( 0.1363E+01, 0.7268E-01)( -0.1201E-01, -0.8698E-01)( 0.4329E+01, 0.6091E+00)( ( 0.2997E+00, 0.1318E+00)( 0.5795E+00, 0.2827E+00)( 0.1162E+01, 0.3052E+00)( 0.1352E+01, 0.1815E+00)( 0.1385E+01, 0.8094E-01)( -0.2754E-01, -0.9483E-01)( 0.4451E+01, 0.7555E+00)( ( 0.3550E+00, 0.1318E+00)( 0.5560E+00, 0.3594E+00)( 0.1193E+01, 0.3865E+00)( 0.1384E+01, 0.2175E+00)( 0.1405E+01, 0.9433E-01)( -0.3672E-01, -0.1137E+00)( 0.4501E+01, 0.9440E+00)( ( 0.4064E+00, 0.1318E+00)( 0.4994E+00, 0.4073E+00)( 0.1185E+01, 0.4728E+00)( 0.1400E+01, 0.2592E+00)( 0.1420E+01, 0.1103E+00)( -0.3526E-01, -0.1371E+00)( 0.4469E+01, 0.1112E+01)( ( 0.4539E+00, 0.1318E+00)( 0.4405E+00, 0.4173E+00)( 0.1147E+01, 0.5405E+00)( 0.1403E+01, 0.2968E+00)( 0.1429E+01, 0.1254E+00)( -0.2416E-01, -0.1589E+00)( 0.4395E+01, 0.1221E+01)( ( 0.4969E+00, 0.1318E+00)( 0.3989E+00, 0.4043E+00)( 0.1095E+01, 0.5803E+00)( 0.1398E+01, 0.3263E+00)( 0.1435E+01, 0.1378E+00)( -0.6408E-02, -0.1756E+00)( 0.4321E+01, 0.1273E+01)( ( 0.5354E+00, 0.1318E+00)( 0.3760E+00, 0.3844E+00)( 0.1046E+01, 0.5937E+00)( 0.1390E+01, 0.3478E+00)( 0.1439E+01, 0.1468E+00)( 0.1438E-01, -0.1854E+00)( 0.4265E+01, 0.1287E+01)( ( 0.5690E+00, 0.1318E+00)( 0.3663E+00, 0.3661E+00)( 0.1008E+01, 0.5890E+00)( 0.1381E+01, 0.3621E+00)( 0.1443E+01, 0.1531E+00)( 0.3429E-01, -0.1886E+00)( 0.4233E+01, 0.1282E+01)( ( 0.5976E+00, 0.1318E+00)( 0.3642E+00, 0.3519E+00)( 0.9851E+00, 0.5772E+00)( 0.1373E+01, 0.3701E+00)( 0.1447E+01, 0.1577E+00)( 0.5092E-01, -0.1875E+00)( 0.4220E+01, 0.1269E+01)( ( 0.6209E+00, 0.1318E+00)( 0.3658E+00, 0.3418E+00)( 0.9732E+00, 0.5651E+00)( 0.1367E+01, 0.3735E+00)( 0.1451E+01, 0.1613E+00)( 0.6357E-01, -0.1843E+00)( 0.4221E+01, 0.1257E+01)( ( 0.6389E+00, 0.1318E+00)( 0.3689E+00, 0.3350E+00)( 0.9680E+00, 0.5556E+00)( 0.1365E+01, 0.3746E+00)( 0.1454E+01, 0.1640E+00)( 0.7244E-01, -0.1806E+00)( 0.4228E+01, 0.1249E+01)( ( 0.6514E+00, 0.1318E+00)( 0.3719E+00, 0.3309E+00)( 0.9663E+00, 0.5493E+00)( 0.1364E+01, 0.3749E+00)( 0.1456E+01, 0.1658E+00)( 0.7806E-01, -0.1777E+00)( 0.4237E+01, 0.1243E+01)( ( 0.6584E+00, 0.1318E+00)( 0.3738E+00, 0.3289E+00)( 0.9660E+00, 0.5460E+00)( 0.1364E+01, 0.3750E+00)( 0.1458E+01, 0.1669E+00)( 0.8097E-01, -0.1759E+00)( 0.4243E+01, 0.1241E+01)( ( 0.6635E+00, 0.1318E+00)( 0.3754E+00, 0.3275E+00)( 0.9661E+00, 0.5437E+00)( 0.1364E+01, 0.3750E+00)( 0.1459E+01, 0.1676E+00)( 0.8298E-01, -0.1745E+00)( 0.4248E+01, 0.1239E+01)( ( 0.6771E+00, 0.1318E+00)( 0.3801E+00, 0.3244E+00)( 0.9672E+00, 0.5381E+00)( 0.1366E+01, 0.3751E+00)( 0.1462E+01, 0.1697E+00)( 0.8795E-01, -0.1707E+00)( 0.4263E+01, 0.1237E+01)( ( 0.6984E+00, 0.1318E+00)( 0.3890E+00, 0.3212E+00)( 0.9717E+00, 0.5316E+00)( 0.1370E+01, 0.3763E+00)( 0.1467E+01, 0.1733E+00)( 0.9434E-01, -0.1648E+00)( 0.4292E+01, 0.1238E+01)( ( 0.7223E+00, 0.1318E+00)( 0.4005E+00, 0.3209E+00)( 0.9794E+00, 0.5284E+00)( 0.1377E+01, 0.3801E+00)( 0.1473E+01, 0.1779E+00)( 0.9977E-01, -0.1588E+00)( 0.4329E+01, 0.1249E+01)( ( 0.7425E+00, 0.1318E+00)( 0.4109E+00, 0.3236E+00)( 0.9865E+00, 0.5295E+00)( 0.1384E+01, 0.3862E+00)( 0.1478E+01, 0.1827E+00)( 0.1035E+00, -0.1548E+00)( 0.4362E+01, 0.1267E+01)( ( 0.7574E+00, 0.1318E+00)( 0.4184E+00, 0.3273E+00)( 0.9912E+00, 0.5324E+00)( 0.1388E+01, 0.3924E+00)( 0.1481E+01, 0.1867E+00)( 0.1061E+00, -0.1527E+00)( 0.4385E+01, 0.1286E+01)( ( 0.7499E+00, 0.1224E+00)( 0.4171E+00, 0.3201E+00)( 0.9909E+00, 0.5274E+00)( 0.1390E+01, 0.3860E+00)( 0.1482E+01, 0.1823E+00)( 0.1061E+00, -0.1551E+00)( 0.4386E+01, 0.1261E+01)( ( 0.7499E+00, 0.1035E+00)( 0.4224E+00, 0.3078E+00)( 0.9963E+00, 0.5184E+00)( 0.1399E+01, 0.3775E+00)( 0.1488E+01, 0.1770E+00)( 0.1085E+00, -0.1569E+00)( 0.4414E+01, 0.1224E+01)( ( 0.7499E+00, 0.8470E-01)( 0.4288E+00, 0.2918E+00)( 0.1005E+01, 0.5047E+00)( 0.1411E+01, 0.3645E+00)( 0.1494E+01, 0.1702E+00)( 0.1107E+00, -0.1560E+00)( 0.4449E+01, 0.1175E+01)( ( 0.7499E+00, 0.6588E-01)( 0.4369E+00, 0.2701E+00)( 0.1019E+01, 0.4831E+00)( 0.1426E+01, 0.3436E+00)( 0.1502E+01, 0.1608E+00)( 0.1124E+00, -0.1506E+00)( 0.4497E+01, 0.1107E+01)( ( 0.7499E+00, 0.4706E-01)( 0.4479E+00, 0.2389E+00)( 0.1045E+01, 0.4478E+00)( 0.1448E+01, 0.3085E+00)( 0.1511E+01, 0.1464E+00)( 0.1136E+00, -0.1372E+00)( 0.4565E+01, 0.1004E+01)( ( 0.7499E+00, 0.2823E-01)( 0.4636E+00, 0.1895E+00)( 0.1090E+01, 0.3874E+00)( 0.1479E+01, 0.2461E+00)( 0.1523E+01, 0.1222E+00)( 0.1147E+00, -0.1089E+00)( 0.4670E+01, 0.8363E+00)( ( 0.7499E+00, 0.9412E-02)( 0.4856E+00, 0.9910E-01)( 0.1189E+01, 0.3014E+00)( 0.1525E+01, 0.1289E+00)( 0.1541E+01, 0.8295E-01)( 0.1174E+00, -0.5259E-01)( 0.4857E+01, 0.5597E+00)( #Te52 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kk # I1 : 39 # ISPIN : 1 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( -0.3559E+00, -0.8270E-03)( -0.6412E+00, -0.9880E-03)( 0.1146E+01, -0.9816E-02)( -0.1605E+01, -0.8392E-03)( -0.1079E-01, 0.1780E-04)( -0.1466E+01, -0.1245E-01)( ( -0.1200E+01, 0.1703E-01)( -0.3559E+00, -0.4199E-02)( 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-0.2413E+01, -0.1427E+00)( 0.1493E-02, -0.3351E-03)( -0.3661E+01, -0.3022E+01)( ( 0.6389E+00, 0.1318E+00)( 0.1535E+00, -0.1713E+00)( -0.2870E+00, -0.2374E+01)( -0.1035E+01, -0.2910E+00)( -0.2428E+01, -0.1461E+00)( 0.1455E-02, 0.5011E-03)( -0.3596E+01, -0.2982E+01)( ( 0.6514E+00, 0.1318E+00)( 0.1482E+00, -0.1688E+00)( -0.2181E+00, -0.2335E+01)( -0.1050E+01, -0.2977E+00)( -0.2439E+01, -0.1486E+00)( 0.1416E-02, 0.1029E-02)( -0.3558E+01, -0.2949E+01)( ( 0.6584E+00, 0.1318E+00)( 0.1453E+00, -0.1675E+00)( -0.1822E+00, -0.2312E+01)( -0.1059E+01, -0.3017E+00)( -0.2446E+01, -0.1500E+00)( 0.1398E-02, 0.1305E-02)( -0.3540E+01, -0.2930E+01)( ( 0.6635E+00, 0.1318E+00)( 0.1432E+00, -0.1666E+00)( -0.1576E+00, -0.2294E+01)( -0.1065E+01, -0.3048E+00)( -0.2450E+01, -0.1511E+00)( 0.1388E-02, 0.1497E-02)( -0.3528E+01, -0.2915E+01)( ( 0.6771E+00, 0.1318E+00)( 0.1374E+00, -0.1645E+00)( -0.9623E-01, -0.2245E+01)( -0.1082E+01, -0.3137E+00)( -0.2463E+01, -0.1542E+00)( 0.1385E-02, 0.1998E-02)( -0.3502E+01, -0.2875E+01)( ( 0.6984E+00, 0.1318E+00)( 0.1285E+00, -0.1622E+00)( -0.1784E-01, -0.2165E+01)( -0.1109E+01, -0.3296E+00)( -0.2482E+01, -0.1594E+00)( 0.1482E-02, 0.2759E-02)( -0.3479E+01, -0.2813E+01)( ( 0.7223E+00, 0.1318E+00)( 0.1192E+00, -0.1610E+00)( 0.4658E-01, -0.2079E+01)( -0.1138E+01, -0.3508E+00)( -0.2505E+01, -0.1660E+00)( 0.1760E-02, 0.3724E-02)( -0.3476E+01, -0.2753E+01)( ( 0.7425E+00, 0.1318E+00)( 0.1122E+00, -0.1609E+00)( 0.8655E-01, -0.2016E+01)( -0.1163E+01, -0.3714E+00)( -0.2524E+01, -0.1723E+00)( 0.2086E-02, 0.4774E-02)( -0.3486E+01, -0.2716E+01)( ( 0.7574E+00, 0.1318E+00)( 0.1078E+00, -0.1613E+00)( 0.1115E+00, -0.1978E+01)( -0.1180E+01, -0.3879E+00)( -0.2539E+01, -0.1772E+00)( 0.2310E-02, 0.5737E-02)( -0.3497E+01, -0.2699E+01)( ( 0.7499E+00, 0.1224E+00)( 0.1096E+00, -0.1582E+00)( 0.1235E+00, -0.2011E+01)( -0.1182E+01, -0.3685E+00)( -0.2535E+01, -0.1656E+00)( 0.2819E-02, 0.5048E-02)( -0.3481E+01, -0.2698E+01)( ( 0.7499E+00, 0.1035E+00)( 0.1077E+00, -0.1522E+00)( 0.1744E+00, -0.2027E+01)( -0.1205E+01, -0.3451E+00)( -0.2541E+01, -0.1469E+00)( 0.4093E-02, 0.4398E-02)( -0.3459E+01, -0.2666E+01)( ( 0.7499E+00, 0.8470E-01)( 0.1039E+00, -0.1454E+00)( 0.2270E+00, -0.2016E+01)( -0.1230E+01, -0.3194E+00)( -0.2547E+01, -0.1275E+00)( 0.5369E-02, 0.3171E-02)( -0.3441E+01, -0.2605E+01)( ( 0.7499E+00, 0.6588E-01)( 0.9699E-01, -0.1373E+00)( 0.2798E+00, -0.1960E+01)( -0.1260E+01, -0.2901E+00)( -0.2554E+01, -0.1070E+00)( 0.6512E-02, 0.1001E-02)( -0.3431E+01, -0.2493E+01)( ( 0.7499E+00, 0.4706E-01)( 0.8492E-01, -0.1261E+00)( 0.3292E+00, -0.1820E+01)( -0.1296E+01, -0.2550E+00)( -0.2562E+01, -0.8472E-01)( 0.7185E-02, -0.2750E-02)( -0.3437E+01, -0.2288E+01)( ( 0.7499E+00, 0.2823E-01)( 0.6446E-01, -0.1074E+00)( 0.3662E+00, -0.1524E+01)( -0.1344E+01, -0.2091E+00)( -0.2570E+01, -0.5902E-01)( 0.6514E-02, -0.9249E-02)( -0.3477E+01, -0.1909E+01)( ( 0.7499E+00, 0.9412E-02)( 0.3073E-01, -0.7196E-01)( 0.3447E+00, -0.9501E+00)( -0.1417E+01, -0.1534E+00)( -0.2580E+01, -0.2664E-01)( 0.4741E-03, -0.2359E-01)( -0.3620E+01, -0.1226E+01)( #Te52 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kk # I1 : 39 # ISPIN : 2 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( 0.3559E+00, 0.8270E-03)( 0.6412E+00, 0.9880E-03)( -0.1146E+01, 0.9816E-02)( 0.1605E+01, 0.8392E-03)( 0.1079E-01, -0.1780E-04)( 0.1466E+01, 0.1245E-01)( ( -0.1200E+01, 0.1703E-01)( 0.3559E+00, 0.4199E-02)( 0.6412E+00, 0.5016E-02)( -0.1145E+01, 0.4983E-01)( 0.1605E+01, 0.4261E-02)( 0.1079E-01, -0.8997E-04)( 0.1467E+01, 0.6322E-01)( ( -0.1200E+01, 0.3914E-01)( 0.3556E+00, 0.9637E-02)( 0.6411E+00, 0.1152E-01)( -0.1141E+01, 0.1143E+00)( 0.1605E+01, 0.9787E-02)( 0.1077E-01, -0.2028E-03)( 0.1471E+01, 0.1450E+00)( ( -0.1200E+01, 0.6588E-01)( 0.3551E+00, 0.1617E-01)( 0.6408E+00, 0.1934E-01)( -0.1131E+01, 0.1914E+00)( 0.1605E+01, 0.1645E-01)( 0.1073E-01, -0.3281E-03)( 0.1481E+01, 0.2431E+00)( ( -0.1200E+01, 0.9262E-01)( 0.3543E+00, 0.2262E-01)( 0.6404E+00, 0.2711E-01)( -0.1116E+01, 0.2672E+00)( 0.1605E+01, 0.2307E-01)( 0.1069E-01, -0.4386E-03)( 0.1494E+01, 0.3396E+00)( ( -0.1200E+01, 0.1147E+00)( 0.3534E+00, 0.2790E-01)( 0.6399E+00, 0.3348E-01)( -0.1100E+01, 0.3285E+00)( 0.1604E+01, 0.2853E-01)( 0.1065E-01, -0.5195E-03)( 0.1508E+01, 0.4179E+00)( ( -0.1200E+01, 0.1284E+00)( 0.3528E+00, 0.3112E-01)( 0.6395E+00, 0.3740E-01)( -0.1089E+01, 0.3656E+00)( 0.1604E+01, 0.3190E-01)( 0.1063E-01, -0.5653E-03)( 0.1519E+01, 0.4655E+00)( ( -0.1198E+01, 0.1318E+00)( 0.3530E+00, 0.3199E-01)( 0.6399E+00, 0.3841E-01)( -0.1081E+01, 0.3732E+00)( 0.1605E+01, 0.3274E-01)( 0.1062E-01, -0.5735E-03)( 0.1527E+01, 0.4758E+00)( ( -0.1191E+01, 0.1318E+00)( 0.3547E+00, 0.3235E-01)( 0.6419E+00, 0.3862E-01)( -0.1063E+01, 0.3671E+00)( 0.1606E+01, 0.3283E-01)( 0.1060E-01, -0.5625E-03)( 0.1551E+01, 0.4703E+00)( ( -0.1179E+01, 0.1318E+00)( 0.3577E+00, 0.3300E-01)( 0.6456E+00, 0.3900E-01)( -0.1030E+01, 0.3565E+00)( 0.1609E+01, 0.3298E-01)( 0.1056E-01, -0.5444E-03)( 0.1593E+01, 0.4609E+00)( ( -0.1161E+01, 0.1318E+00)( 0.3621E+00, 0.3399E-01)( 0.6508E+00, 0.3957E-01)( -0.9850E+00, 0.3422E+00)( 0.1614E+01, 0.3322E-01)( 0.1050E-01, -0.5214E-03)( 0.1652E+01, 0.4484E+00)( ( -0.1138E+01, 0.1318E+00)( 0.3681E+00, 0.3536E-01)( 0.6578E+00, 0.4035E-01)( -0.9288E+00, 0.3249E+00)( 0.1620E+01, 0.3354E-01)( 0.1042E-01, -0.4961E-03)( 0.1727E+01, 0.4337E+00)( ( -0.1109E+01, 0.1318E+00)( 0.3757E+00, 0.3718E-01)( 0.6666E+00, 0.4137E-01)( -0.8636E+00, 0.3058E+00)( 0.1627E+01, 0.3395E-01)( 0.1033E-01, -0.4710E-03)( 0.1816E+01, 0.4178E+00)( ( -0.1075E+01, 0.1318E+00)( 0.3851E+00, 0.3953E-01)( 0.6771E+00, 0.4265E-01)( -0.7914E+00, 0.2856E+00)( 0.1636E+01, 0.3445E-01)( 0.1022E-01, -0.4477E-03)( 0.1917E+01, 0.4018E+00)( ( -0.1037E+01, 0.1318E+00)( 0.3966E+00, 0.4254E-01)( 0.6897E+00, 0.4425E-01)( -0.7143E+00, 0.2652E+00)( 0.1646E+01, 0.3506E-01)( 0.1010E-01, -0.4272E-03)( 0.2028E+01, 0.3866E+00)( ( -0.9938E+00, 0.1318E+00)( 0.4106E+00, 0.4639E-01)( 0.7043E+00, 0.4619E-01)( -0.6339E+00, 0.2453E+00)( 0.1657E+01, 0.3578E-01)( 0.9971E-02, -0.4101E-03)( 0.2148E+01, 0.3732E+00)( ( -0.9464E+00, 0.1318E+00)( 0.4274E+00, 0.5131E-01)( 0.7211E+00, 0.4855E-01)( -0.5518E+00, 0.2263E+00)( 0.1670E+01, 0.3662E-01)( 0.9831E-02, -0.3968E-03)( 0.2277E+01, 0.3623E+00)( ( -0.8949E+00, 0.1318E+00)( 0.4476E+00, 0.5767E-01)( 0.7403E+00, 0.5140E-01)( -0.4694E+00, 0.2086E+00)( 0.1685E+01, 0.3757E-01)( 0.9683E-02, -0.3877E-03)( 0.2413E+01, 0.3548E+00)( ( -0.8397E+00, 0.1318E+00)( 0.4720E+00, 0.6600E-01)( 0.7622E+00, 0.5484E-01)( -0.3876E+00, 0.1924E+00)( 0.1701E+01, 0.3866E-01)( 0.9526E-02, -0.3836E-03)( 0.2557E+01, 0.3515E+00)( ( -0.7810E+00, 0.1318E+00)( 0.5016E+00, 0.7711E-01)( 0.7871E+00, 0.5899E-01)( -0.3071E+00, 0.1779E+00)( 0.1718E+01, 0.3988E-01)( 0.9361E-02, -0.3861E-03)( 0.2709E+01, 0.3535E+00)( ( -0.7193E+00, 0.1318E+00)( 0.5379E+00, 0.9229E-01)( 0.8153E+00, 0.6405E-01)( -0.2285E+00, 0.1651E+00)( 0.1737E+01, 0.4125E-01)( 0.9187E-02, -0.3982E-03)( 0.2871E+01, 0.3623E+00)( ( -0.6548E+00, 0.1318E+00)( 0.5829E+00, 0.1137E+00)( 0.8474E+00, 0.7026E-01)( -0.1520E+00, 0.1539E+00)( 0.1758E+01, 0.4279E-01)( 0.9000E-02, -0.4254E-03)( 0.3045E+01, 0.3803E+00)( ( -0.5880E+00, 0.1318E+00)( 0.6395E+00, 0.1451E+00)( 0.8839E+00, 0.7799E-01)( -0.7780E-01, 0.1444E+00)( 0.1780E+01, 0.4451E-01)( 0.8796E-02, -0.4779E-03)( 0.3234E+01, 0.4115E+00)( ( -0.5194E+00, 0.1318E+00)( 0.7113E+00, 0.1934E+00)( 0.9255E+00, 0.8778E-01)( -0.5817E-02, 0.1365E+00)( 0.1803E+01, 0.4644E-01)( 0.8570E-02, -0.5765E-03)( 0.3443E+01, 0.4636E+00)( ( -0.4492E+00, 0.1318E+00)( 0.8024E+00, 0.2724E+00)( 0.9732E+00, 0.1005E+00)( 0.6405E-01, 0.1302E+00)( 0.1828E+01, 0.4862E-01)( 0.8318E-02, -0.7645E-03)( 0.3676E+01, 0.5510E+00)( ( -0.3779E+00, 0.1318E+00)( 0.9124E+00, 0.4107E+00)( 0.1028E+01, 0.1177E+00)( 0.1320E+00, 0.1256E+00)( 0.1855E+01, 0.5112E-01)( 0.8064E-02, -0.1135E-02)( 0.3935E+01, 0.7040E+00)( ( -0.3060E+00, 0.1318E+00)( 0.1012E+01, 0.6628E+00)( 0.1090E+01, 0.1420E+00)( 0.1982E+00, 0.1228E+00)( 0.1883E+01, 0.5405E-01)( 0.7973E-02, -0.1853E-02)( 0.4192E+01, 0.9798E+00)( ( -0.2339E+00, 0.1318E+00)( 0.9738E+00, 0.1074E+01)( 0.1158E+01, 0.1762E+00)( 0.2627E+00, 0.1221E+00)( 0.1913E+01, 0.5751E-01)( 0.8596E-02, -0.2883E-02)( 0.4316E+01, 0.1427E+01)( ( -0.1620E+00, 0.1318E+00)( 0.5959E+00, 0.1487E+01)( 0.1229E+01, 0.2183E+00)( 0.3249E+00, 0.1237E+00)( 0.1943E+01, 0.6132E-01)( 0.1027E-01, -0.3215E-02)( 0.4103E+01, 0.1888E+01)( ( -0.9077E-01, 0.1318E+00)( -0.2513E-01, 0.1517E+01)( 0.1308E+01, 0.2655E+00)( 0.3850E+00, 0.1269E+00)( 0.1975E+01, 0.6524E-01)( 0.1180E-01, -0.2162E-02)( 0.3655E+01, 0.1972E+01)( ( -0.2059E-01, 0.1318E+00)( -0.3854E+00, 0.1174E+01)( 0.1402E+01, 0.3301E+00)( 0.4431E+00, 0.1325E+00)( 0.2008E+01, 0.6961E-01)( 0.1242E-01, -0.5652E-03)( 0.3480E+01, 0.1706E+01)( ( 0.4808E-01, 0.1318E+00)( -0.4680E+00, 0.8981E+00)( 0.1494E+01, 0.4160E+00)( 0.4963E+00, 0.1396E+00)( 0.2041E+01, 0.7447E-01)( 0.1231E-01, 0.1156E-02)( 0.3576E+01, 0.1529E+01)( ( 0.1148E+00, 0.1318E+00)( -0.5094E+00, 0.7015E+00)( 0.1595E+01, 0.5047E+00)( 0.5470E+00, 0.1424E+00)( 0.2074E+01, 0.7852E-01)( 0.1125E-01, 0.2515E-02)( 0.3718E+01, 0.1430E+01)( ( 0.1793E+00, 0.1318E+00)( -0.5031E+00, 0.5185E+00)( 0.1735E+01, 0.6215E+00)( 0.6020E+00, 0.1439E+00)( 0.2110E+01, 0.8213E-01)( 0.9999E-02, 0.2789E-02)( 0.3954E+01, 0.1369E+01)( ( 0.2410E+00, 0.1318E+00)( -0.4470E+00, 0.3794E+00)( 0.1901E+01, 0.8188E+00)( 0.6603E+00, 0.1498E+00)( 0.2146E+01, 0.8654E-01)( 0.9571E-02, 0.2499E-02)( 0.4270E+01, 0.1437E+01)( ( 0.2997E+00, 0.1318E+00)( -0.3748E+00, 0.2942E+00)( 0.2032E+01, 0.1132E+01)( 0.7180E+00, 0.1620E+00)( 0.2184E+01, 0.9234E-01)( 0.1002E-01, 0.2709E-02)( 0.4569E+01, 0.1683E+01)( ( 0.3550E+00, 0.1318E+00)( -0.3108E+00, 0.2494E+00)( 0.2040E+01, 0.1535E+01)( 0.7714E+00, 0.1797E+00)( 0.2220E+01, 0.9946E-01)( 0.1054E-01, 0.4305E-02)( 0.4731E+01, 0.2067E+01)( ( 0.4064E+00, 0.1318E+00)( -0.2630E+00, 0.2274E+00)( 0.1884E+01, 0.1930E+01)( 0.8183E+00, 0.1997E+00)( 0.2255E+01, 0.1073E+00)( 0.9349E-02, 0.7090E-02)( 0.4703E+01, 0.2471E+01)( ( 0.4539E+00, 0.1318E+00)( -0.2308E+00, 0.2156E+00)( 0.1610E+01, 0.2226E+01)( 0.8590E+00, 0.2188E+00)( 0.2287E+01, 0.1150E+00)( 0.5757E-02, 0.8714E-02)( 0.4531E+01, 0.2784E+01)( ( 0.4969E+00, 0.1318E+00)( -0.2094E+00, 0.2063E+00)( 0.1300E+01, 0.2402E+01)( 0.8955E+00, 0.2355E+00)( 0.2317E+01, 0.1220E+00)( 0.1976E-02, 0.7700E-02)( 0.4305E+01, 0.2974E+01)( ( 0.5354E+00, 0.1318E+00)( -0.1938E+00, 0.1973E+00)( 0.1006E+01, 0.2481E+01)( 0.9291E+00, 0.2495E+00)( 0.2345E+01, 0.1283E+00)( -0.2308E-03, 0.5404E-02)( 0.4086E+01, 0.3062E+01)( ( 0.5690E+00, 0.1318E+00)( -0.1810E+00, 0.1886E+00)( 0.7523E+00, 0.2494E+01)( 0.9605E+00, 0.2616E+00)( 0.2371E+01, 0.1337E+00)( -0.1151E-02, 0.3237E-02)( 0.3902E+01, 0.3081E+01)( ( 0.5976E+00, 0.1318E+00)( -0.1701E+00, 0.1811E+00)( 0.5488E+00, 0.2467E+01)( 0.9894E+00, 0.2725E+00)( 0.2394E+01, 0.1385E+00)( -0.1451E-02, 0.1556E-02)( 0.3760E+01, 0.3060E+01)( ( 0.6209E+00, 0.1318E+00)( -0.1608E+00, 0.1754E+00)( 0.3951E+00, 0.2421E+01)( 0.1015E+01, 0.2824E+00)( 0.2413E+01, 0.1427E+00)( -0.1493E-02, 0.3351E-03)( 0.3661E+01, 0.3022E+01)( ( 0.6389E+00, 0.1318E+00)( -0.1535E+00, 0.1713E+00)( 0.2870E+00, 0.2374E+01)( 0.1035E+01, 0.2910E+00)( 0.2428E+01, 0.1461E+00)( -0.1455E-02, -0.5011E-03)( 0.3596E+01, 0.2982E+01)( ( 0.6514E+00, 0.1318E+00)( -0.1482E+00, 0.1688E+00)( 0.2181E+00, 0.2335E+01)( 0.1050E+01, 0.2977E+00)( 0.2439E+01, 0.1486E+00)( -0.1416E-02, -0.1029E-02)( 0.3558E+01, 0.2949E+01)( ( 0.6584E+00, 0.1318E+00)( -0.1453E+00, 0.1675E+00)( 0.1822E+00, 0.2312E+01)( 0.1059E+01, 0.3017E+00)( 0.2446E+01, 0.1500E+00)( -0.1398E-02, -0.1305E-02)( 0.3540E+01, 0.2930E+01)( ( 0.6635E+00, 0.1318E+00)( -0.1432E+00, 0.1666E+00)( 0.1576E+00, 0.2294E+01)( 0.1065E+01, 0.3048E+00)( 0.2450E+01, 0.1511E+00)( -0.1388E-02, -0.1497E-02)( 0.3528E+01, 0.2915E+01)( ( 0.6771E+00, 0.1318E+00)( -0.1374E+00, 0.1645E+00)( 0.9623E-01, 0.2245E+01)( 0.1082E+01, 0.3137E+00)( 0.2463E+01, 0.1542E+00)( -0.1385E-02, -0.1998E-02)( 0.3502E+01, 0.2875E+01)( ( 0.6984E+00, 0.1318E+00)( -0.1285E+00, 0.1622E+00)( 0.1784E-01, 0.2165E+01)( 0.1109E+01, 0.3296E+00)( 0.2482E+01, 0.1594E+00)( -0.1482E-02, -0.2759E-02)( 0.3479E+01, 0.2813E+01)( ( 0.7223E+00, 0.1318E+00)( -0.1192E+00, 0.1610E+00)( -0.4658E-01, 0.2079E+01)( 0.1138E+01, 0.3508E+00)( 0.2505E+01, 0.1660E+00)( -0.1760E-02, -0.3724E-02)( 0.3476E+01, 0.2753E+01)( ( 0.7425E+00, 0.1318E+00)( -0.1122E+00, 0.1609E+00)( -0.8655E-01, 0.2016E+01)( 0.1163E+01, 0.3714E+00)( 0.2524E+01, 0.1723E+00)( -0.2086E-02, -0.4774E-02)( 0.3486E+01, 0.2716E+01)( ( 0.7574E+00, 0.1318E+00)( -0.1078E+00, 0.1613E+00)( -0.1115E+00, 0.1978E+01)( 0.1180E+01, 0.3879E+00)( 0.2539E+01, 0.1772E+00)( -0.2310E-02, -0.5737E-02)( 0.3497E+01, 0.2699E+01)( ( 0.7499E+00, 0.1224E+00)( -0.1096E+00, 0.1582E+00)( -0.1235E+00, 0.2011E+01)( 0.1182E+01, 0.3685E+00)( 0.2535E+01, 0.1656E+00)( -0.2819E-02, -0.5048E-02)( 0.3481E+01, 0.2698E+01)( ( 0.7499E+00, 0.1035E+00)( -0.1077E+00, 0.1522E+00)( -0.1744E+00, 0.2027E+01)( 0.1205E+01, 0.3451E+00)( 0.2541E+01, 0.1469E+00)( -0.4093E-02, -0.4398E-02)( 0.3459E+01, 0.2666E+01)( ( 0.7499E+00, 0.8470E-01)( -0.1039E+00, 0.1454E+00)( -0.2270E+00, 0.2016E+01)( 0.1230E+01, 0.3194E+00)( 0.2547E+01, 0.1275E+00)( -0.5369E-02, -0.3171E-02)( 0.3441E+01, 0.2605E+01)( ( 0.7499E+00, 0.6588E-01)( -0.9699E-01, 0.1373E+00)( -0.2798E+00, 0.1960E+01)( 0.1260E+01, 0.2901E+00)( 0.2554E+01, 0.1070E+00)( -0.6512E-02, -0.1001E-02)( 0.3431E+01, 0.2493E+01)( ( 0.7499E+00, 0.4706E-01)( -0.8492E-01, 0.1261E+00)( -0.3292E+00, 0.1820E+01)( 0.1296E+01, 0.2550E+00)( 0.2562E+01, 0.8472E-01)( -0.7185E-02, 0.2750E-02)( 0.3437E+01, 0.2288E+01)( ( 0.7499E+00, 0.2823E-01)( -0.6446E-01, 0.1074E+00)( -0.3662E+00, 0.1524E+01)( 0.1344E+01, 0.2091E+00)( 0.2570E+01, 0.5902E-01)( -0.6514E-02, 0.9249E-02)( 0.3477E+01, 0.1909E+01)( ( 0.7499E+00, 0.9412E-02)( -0.3073E-01, 0.7196E-01)( -0.3447E+00, 0.9501E+00)( 0.1417E+01, 0.1534E+00)( 0.2580E+01, 0.2664E-01)( -0.4741E-03, 0.2359E-01)( 0.3620E+01, 0.1226E+01)( #Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kk # I1 : 40 # ISPIN : 1 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( -0.3202E+00, -0.2902E-03)( -0.7572E+00, -0.5225E-03)( -0.1008E+01, -0.5057E-03)( -0.1154E+01, -0.4182E-03)( 0.4679E-02, 0.2268E-04)( -0.3235E+01, -0.1714E-02)( ( -0.1200E+01, 0.1703E-01)( -0.3202E+00, -0.1474E-02)( -0.7572E+00, -0.2653E-02)( -0.1008E+01, -0.2568E-02)( -0.1154E+01, -0.2124E-02)( 0.4678E-02, 0.1152E-03)( -0.3235E+01, -0.8704E-02)( ( -0.1200E+01, 0.3914E-01)( -0.3201E+00, -0.3386E-02)( -0.7571E+00, -0.6096E-02)( -0.1008E+01, -0.5901E-02)( -0.1154E+01, -0.4880E-02)( 0.4671E-02, 0.2650E-03)( -0.3234E+01, -0.2000E-01)( ( -0.1200E+01, 0.6588E-01)( -0.3200E+00, -0.5691E-02)( -0.7570E+00, -0.1025E-01)( -0.1008E+01, -0.9923E-02)( -0.1154E+01, -0.8208E-02)( 0.4657E-02, 0.4464E-03)( -0.3234E+01, -0.3362E-01)( ( -0.1200E+01, 0.9262E-01)( -0.3199E+00, -0.7988E-02)( -0.7567E+00, -0.1439E-01)( -0.1008E+01, -0.1393E-01)( -0.1153E+01, -0.1153E-01)( 0.4638E-02, 0.6278E-03)( -0.3233E+01, -0.4721E-01)( ( -0.1200E+01, 0.1147E+00)( -0.3197E+00, -0.9880E-02)( -0.7565E+00, -0.1780E-01)( -0.1008E+01, -0.1724E-01)( -0.1153E+01, -0.1427E-01)( 0.4617E-02, 0.7773E-03)( -0.3233E+01, -0.5841E-01)( ( -0.1200E+01, 0.1284E+00)( -0.3196E+00, -0.1105E-01)( -0.7563E+00, -0.1990E-01)( -0.1008E+01, -0.1928E-01)( -0.1153E+01, -0.1596E-01)( 0.4603E-02, 0.8693E-03)( -0.3232E+01, -0.6531E-01)( ( -0.1198E+01, 0.1318E+00)( -0.3197E+00, -0.1135E-01)( -0.7565E+00, -0.2044E-01)( -0.1008E+01, -0.1980E-01)( -0.1153E+01, -0.1638E-01)( 0.4610E-02, 0.8936E-03)( -0.3233E+01, -0.6707E-01)( ( -0.1191E+01, 0.1318E+00)( -0.3203E+00, -0.1142E-01)( -0.7576E+00, -0.2054E-01)( -0.1009E+01, -0.1987E-01)( -0.1154E+01, -0.1643E-01)( 0.4657E-02, 0.9014E-03)( -0.3237E+01, -0.6735E-01)( ( -0.1179E+01, 0.1318E+00)( -0.3214E+00, -0.1154E-01)( -0.7595E+00, -0.2072E-01)( -0.1011E+01, -0.2000E-01)( -0.1156E+01, -0.1651E-01)( 0.4743E-02, 0.9158E-03)( -0.3243E+01, -0.6786E-01)( ( -0.1161E+01, 0.1318E+00)( -0.3229E+00, -0.1173E-01)( -0.7624E+00, -0.2100E-01)( -0.1014E+01, -0.2020E-01)( -0.1158E+01, -0.1663E-01)( 0.4867E-02, 0.9374E-03)( -0.3252E+01, -0.6861E-01)( ( -0.1138E+01, 0.1318E+00)( -0.3250E+00, -0.1198E-01)( -0.7661E+00, -0.2137E-01)( -0.1017E+01, -0.2047E-01)( -0.1161E+01, -0.1679E-01)( 0.5032E-02, 0.9671E-03)( -0.3264E+01, -0.6963E-01)( ( -0.1109E+01, 0.1318E+00)( -0.3276E+00, -0.1230E-01)( -0.7707E+00, -0.2184E-01)( -0.1022E+01, -0.2081E-01)( -0.1165E+01, -0.1699E-01)( 0.5241E-02, 0.1006E-02)( -0.3279E+01, -0.7094E-01)( ( -0.1075E+01, 0.1318E+00)( -0.3308E+00, -0.1271E-01)( -0.7763E+00, -0.2243E-01)( -0.1027E+01, -0.2123E-01)( -0.1169E+01, -0.1724E-01)( 0.5497E-02, 0.1057E-02)( -0.3298E+01, -0.7256E-01)( ( -0.1037E+01, 0.1318E+00)( -0.3345E+00, -0.1321E-01)( -0.7829E+00, -0.2316E-01)( -0.1033E+01, -0.2174E-01)( -0.1174E+01, -0.1754E-01)( 0.5806E-02, 0.1123E-02)( -0.3319E+01, -0.7453E-01)( ( -0.9938E+00, 0.1318E+00)( -0.3389E+00, -0.1382E-01)( -0.7905E+00, -0.2404E-01)( -0.1040E+01, -0.2236E-01)( -0.1180E+01, -0.1789E-01)( 0.6174E-02, 0.1206E-02)( -0.3343E+01, -0.7690E-01)( ( -0.9464E+00, 0.1318E+00)( -0.3439E+00, -0.1456E-01)( -0.7993E+00, -0.2509E-01)( -0.1048E+01, -0.2308E-01)( -0.1186E+01, -0.1831E-01)( 0.6610E-02, 0.1313E-02)( -0.3371E+01, -0.7974E-01)( ( -0.8949E+00, 0.1318E+00)( -0.3497E+00, -0.1546E-01)( -0.8092E+00, -0.2636E-01)( -0.1058E+01, -0.2394E-01)( -0.1194E+01, -0.1879E-01)( 0.7128E-02, 0.1450E-02)( -0.3403E+01, -0.8312E-01)( ( -0.8397E+00, 0.1318E+00)( -0.3562E+00, -0.1657E-01)( -0.8204E+00, -0.2790E-01)( -0.1068E+01, -0.2496E-01)( -0.1202E+01, -0.1936E-01)( 0.7742E-02, 0.1629E-02)( -0.3438E+01, -0.8715E-01)( ( -0.7810E+00, 0.1318E+00)( -0.3637E+00, -0.1793E-01)( -0.8330E+00, -0.2976E-01)( -0.1079E+01, -0.2616E-01)( -0.1210E+01, -0.2001E-01)( 0.8476E-02, 0.1863E-02)( -0.3478E+01, -0.9199E-01)( ( -0.7193E+00, 0.1318E+00)( -0.3723E+00, -0.1964E-01)( -0.8472E+00, -0.3206E-01)( -0.1091E+01, -0.2760E-01)( -0.1220E+01, -0.2076E-01)( 0.9358E-02, 0.2179E-02)( -0.3521E+01, -0.9789E-01)( ( -0.6548E+00, 0.1318E+00)( -0.3820E+00, -0.2185E-01)( -0.8632E+00, -0.3496E-01)( -0.1105E+01, -0.2934E-01)( -0.1230E+01, -0.2165E-01)( 0.1043E-01, 0.2613E-02)( -0.3570E+01, -0.1052E+00)( ( -0.5880E+00, 0.1318E+00)( -0.3932E+00, -0.2480E-01)( -0.8811E+00, -0.3871E-01)( -0.1120E+01, -0.3149E-01)( -0.1241E+01, -0.2271E-01)( 0.1175E-01, 0.3232E-02)( -0.3624E+01, -0.1145E+00)( ( -0.5194E+00, 0.1318E+00)( -0.4061E+00, -0.2892E-01)( -0.9015E+00, -0.4377E-01)( -0.1137E+01, -0.3423E-01)( -0.1253E+01, -0.2402E-01)( 0.1339E-01, 0.4155E-02)( -0.3684E+01, -0.1268E+00)( ( -0.4492E+00, 0.1318E+00)( -0.4210E+00, -0.3508E-01)( -0.9246E+00, -0.5100E-01)( -0.1155E+01, -0.3790E-01)( -0.1266E+01, -0.2568E-01)( 0.1545E-01, 0.5611E-02)( -0.3751E+01, -0.1440E+00)( ( -0.3779E+00, 0.1318E+00)( -0.4377E+00, -0.4502E-01)( -0.9507E+00, -0.6211E-01)( -0.1176E+01, -0.4311E-01)( -0.1280E+01, -0.2797E-01)( 0.1795E-01, 0.8069E-02)( -0.3826E+01, -0.1701E+00)( ( -0.3060E+00, 0.1318E+00)( -0.4538E+00, -0.6167E-01)( -0.9786E+00, -0.8045E-01)( -0.1198E+01, -0.5115E-01)( -0.1295E+01, -0.3134E-01)( 0.2059E-01, 0.1247E-01)( -0.3904E+01, -0.2121E+00)( ( -0.2339E+00, 0.1318E+00)( -0.4610E+00, -0.8446E-01)( -0.1002E+01, -0.1097E+00)( -0.1220E+01, -0.6407E-01)( -0.1309E+01, -0.3639E-01)( 0.2147E-01, 0.1996E-01)( -0.3970E+01, -0.2746E+00)( ( -0.1620E+00, 0.1318E+00)( -0.4558E+00, -0.9938E-01)( -0.1007E+01, -0.1420E+00)( -0.1236E+01, -0.8168E-01)( -0.1322E+01, -0.4232E-01)( 0.1646E-01, 0.2878E-01)( -0.4003E+01, -0.3366E+00)( ( -0.9077E-01, 0.1318E+00)( -0.4542E+00, -0.9824E-01)( -0.9991E+00, -0.1536E+00)( 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-0.4362E+00)( -0.1429E+01, -0.2905E+00)( -0.1509E+01, -0.1275E+00)( -0.2391E-01, 0.5323E-01)( -0.4573E+01, -0.1106E+01)( ( 0.6584E+00, 0.1318E+00)( -0.5070E+00, -0.3048E+00)( -0.1107E+01, -0.4348E+00)( -0.1430E+01, -0.2910E+00)( -0.1510E+01, -0.1279E+00)( -0.2530E-01, 0.5266E-01)( -0.4579E+01, -0.1106E+01)( ( 0.6635E+00, 0.1318E+00)( -0.5086E+00, -0.3049E+00)( -0.1107E+01, -0.4337E+00)( -0.1431E+01, -0.2912E+00)( -0.1511E+01, -0.1282E+00)( -0.2627E-01, 0.5221E-01)( -0.4583E+01, -0.1106E+01)( ( 0.6771E+00, 0.1318E+00)( -0.5134E+00, -0.3056E+00)( -0.1109E+01, -0.4309E+00)( -0.1433E+01, -0.2919E+00)( -0.1514E+01, -0.1291E+00)( -0.2873E-01, 0.5082E-01)( -0.4598E+01, -0.1107E+01)( ( 0.6984E+00, 0.1318E+00)( -0.5224E+00, -0.3084E+00)( -0.1114E+01, -0.4270E+00)( -0.1437E+01, -0.2932E+00)( -0.1520E+01, -0.1306E+00)( -0.3202E-01, 0.4833E-01)( -0.4625E+01, -0.1111E+01)( ( 0.7223E+00, 0.1318E+00)( -0.5338E+00, -0.3147E+00)( -0.1124E+01, -0.4250E+00)( -0.1443E+01, -0.2954E+00)( -0.1527E+01, 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-0.1046E+01)( ( 0.7499E+00, 0.6588E-01)( -0.5905E+00, -0.2820E+00)( -0.1157E+01, -0.3697E+00)( -0.1468E+01, -0.2634E+00)( -0.1547E+01, -0.1094E+00)( -0.4662E-01, 0.4201E-01)( -0.4808E+01, -0.9824E+00)( ( 0.7499E+00, 0.4706E-01)( -0.6147E+00, -0.2619E+00)( -0.1173E+01, -0.3325E+00)( -0.1474E+01, -0.2399E+00)( -0.1551E+01, -0.9631E-01)( -0.5119E-01, 0.3801E-01)( -0.4864E+01, -0.8926E+00)( ( 0.7499E+00, 0.2823E-01)( -0.6563E+00, -0.2365E+00)( -0.1204E+01, -0.2709E+00)( -0.1483E+01, -0.2004E+00)( -0.1555E+01, -0.7655E-01)( -0.5762E-01, 0.2946E-01)( -0.4956E+01, -0.7549E+00)( ( 0.7499E+00, 0.9412E-02)( -0.7470E+00, -0.2287E+00)( -0.1270E+01, -0.1667E+00)( -0.1505E+01, -0.1391E+00)( -0.1558E+01, -0.4183E-01)( -0.6757E-01, 0.1067E-01)( -0.5148E+01, -0.5657E+00)( #Vac0 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kk # I1 : 40 # ISPIN : 2 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( 0.3202E+00, 0.2902E-03)( 0.7572E+00, 0.5225E-03)( 0.1008E+01, 0.5057E-03)( 0.1154E+01, 0.4182E-03)( -0.4679E-02, -0.2268E-04)( 0.3235E+01, 0.1714E-02)( ( -0.1200E+01, 0.1703E-01)( 0.3202E+00, 0.1474E-02)( 0.7572E+00, 0.2653E-02)( 0.1008E+01, 0.2568E-02)( 0.1154E+01, 0.2124E-02)( -0.4678E-02, -0.1152E-03)( 0.3235E+01, 0.8704E-02)( ( -0.1200E+01, 0.3914E-01)( 0.3201E+00, 0.3386E-02)( 0.7571E+00, 0.6096E-02)( 0.1008E+01, 0.5901E-02)( 0.1154E+01, 0.4880E-02)( -0.4671E-02, -0.2650E-03)( 0.3234E+01, 0.2000E-01)( ( -0.1200E+01, 0.6588E-01)( 0.3200E+00, 0.5691E-02)( 0.7570E+00, 0.1025E-01)( 0.1008E+01, 0.9923E-02)( 0.1154E+01, 0.8208E-02)( -0.4657E-02, -0.4464E-03)( 0.3234E+01, 0.3362E-01)( ( -0.1200E+01, 0.9262E-01)( 0.3199E+00, 0.7988E-02)( 0.7567E+00, 0.1439E-01)( 0.1008E+01, 0.1393E-01)( 0.1153E+01, 0.1153E-01)( -0.4638E-02, -0.6278E-03)( 0.3233E+01, 0.4721E-01)( ( -0.1200E+01, 0.1147E+00)( 0.3197E+00, 0.9880E-02)( 0.7565E+00, 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0.3252E+01, 0.6861E-01)( ( -0.1138E+01, 0.1318E+00)( 0.3250E+00, 0.1198E-01)( 0.7661E+00, 0.2137E-01)( 0.1017E+01, 0.2047E-01)( 0.1161E+01, 0.1679E-01)( -0.5032E-02, -0.9671E-03)( 0.3264E+01, 0.6963E-01)( ( -0.1109E+01, 0.1318E+00)( 0.3276E+00, 0.1230E-01)( 0.7707E+00, 0.2184E-01)( 0.1022E+01, 0.2081E-01)( 0.1165E+01, 0.1699E-01)( -0.5241E-02, -0.1006E-02)( 0.3279E+01, 0.7094E-01)( ( -0.1075E+01, 0.1318E+00)( 0.3308E+00, 0.1271E-01)( 0.7763E+00, 0.2243E-01)( 0.1027E+01, 0.2123E-01)( 0.1169E+01, 0.1724E-01)( -0.5497E-02, -0.1057E-02)( 0.3298E+01, 0.7256E-01)( ( -0.1037E+01, 0.1318E+00)( 0.3345E+00, 0.1321E-01)( 0.7829E+00, 0.2316E-01)( 0.1033E+01, 0.2174E-01)( 0.1174E+01, 0.1754E-01)( -0.5806E-02, -0.1123E-02)( 0.3319E+01, 0.7453E-01)( ( -0.9938E+00, 0.1318E+00)( 0.3389E+00, 0.1382E-01)( 0.7905E+00, 0.2404E-01)( 0.1040E+01, 0.2236E-01)( 0.1180E+01, 0.1789E-01)( -0.6174E-02, -0.1206E-02)( 0.3343E+01, 0.7690E-01)( ( -0.9464E+00, 0.1318E+00)( 0.3439E+00, 0.1456E-01)( 0.7993E+00, 0.2509E-01)( 0.1048E+01, 0.2308E-01)( 0.1186E+01, 0.1831E-01)( -0.6610E-02, -0.1313E-02)( 0.3371E+01, 0.7974E-01)( ( -0.8949E+00, 0.1318E+00)( 0.3497E+00, 0.1546E-01)( 0.8092E+00, 0.2636E-01)( 0.1058E+01, 0.2394E-01)( 0.1194E+01, 0.1879E-01)( -0.7128E-02, -0.1450E-02)( 0.3403E+01, 0.8312E-01)( ( -0.8397E+00, 0.1318E+00)( 0.3562E+00, 0.1657E-01)( 0.8204E+00, 0.2790E-01)( 0.1068E+01, 0.2496E-01)( 0.1202E+01, 0.1936E-01)( -0.7742E-02, -0.1629E-02)( 0.3438E+01, 0.8715E-01)( ( -0.7810E+00, 0.1318E+00)( 0.3637E+00, 0.1793E-01)( 0.8330E+00, 0.2976E-01)( 0.1079E+01, 0.2616E-01)( 0.1210E+01, 0.2001E-01)( -0.8476E-02, -0.1863E-02)( 0.3478E+01, 0.9199E-01)( ( -0.7193E+00, 0.1318E+00)( 0.3723E+00, 0.1964E-01)( 0.8472E+00, 0.3206E-01)( 0.1091E+01, 0.2760E-01)( 0.1220E+01, 0.2076E-01)( -0.9358E-02, -0.2179E-02)( 0.3521E+01, 0.9789E-01)( ( -0.6548E+00, 0.1318E+00)( 0.3820E+00, 0.2185E-01)( 0.8632E+00, 0.3496E-01)( 0.1105E+01, 0.2934E-01)( 0.1230E+01, 0.2165E-01)( -0.1043E-01, -0.2613E-02)( 0.3570E+01, 0.1052E+00)( ( -0.5880E+00, 0.1318E+00)( 0.3932E+00, 0.2480E-01)( 0.8811E+00, 0.3871E-01)( 0.1120E+01, 0.3149E-01)( 0.1241E+01, 0.2271E-01)( -0.1175E-01, -0.3232E-02)( 0.3624E+01, 0.1145E+00)( ( -0.5194E+00, 0.1318E+00)( 0.4061E+00, 0.2892E-01)( 0.9015E+00, 0.4377E-01)( 0.1137E+01, 0.3423E-01)( 0.1253E+01, 0.2402E-01)( -0.1339E-01, -0.4155E-02)( 0.3684E+01, 0.1268E+00)( ( -0.4492E+00, 0.1318E+00)( 0.4210E+00, 0.3508E-01)( 0.9246E+00, 0.5100E-01)( 0.1155E+01, 0.3790E-01)( 0.1266E+01, 0.2568E-01)( -0.1545E-01, -0.5611E-02)( 0.3751E+01, 0.1440E+00)( ( -0.3779E+00, 0.1318E+00)( 0.4377E+00, 0.4502E-01)( 0.9507E+00, 0.6211E-01)( 0.1176E+01, 0.4311E-01)( 0.1280E+01, 0.2797E-01)( -0.1795E-01, -0.8069E-02)( 0.3826E+01, 0.1701E+00)( ( -0.3060E+00, 0.1318E+00)( 0.4538E+00, 0.6167E-01)( 0.9786E+00, 0.8045E-01)( 0.1198E+01, 0.5115E-01)( 0.1295E+01, 0.3134E-01)( -0.2059E-01, -0.1247E-01)( 0.3904E+01, 0.2121E+00)( ( -0.2339E+00, 0.1318E+00)( 0.4610E+00, 0.8446E-01)( 0.1002E+01, 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0.2246E+00)( 0.1476E+01, 0.9582E-01)( -0.1126E-01, -0.3792E-01)( 0.4619E+01, 0.1012E+01)( ( 0.4969E+00, 0.1318E+00)( 0.5053E+00, 0.3138E+00)( 0.1158E+01, 0.4356E+00)( 0.1442E+01, 0.2509E+00)( 0.1484E+01, 0.1058E+00)( -0.7311E-02, -0.4515E-01)( 0.4582E+01, 0.1061E+01)( ( 0.5354E+00, 0.1318E+00)( 0.4980E+00, 0.3103E+00)( 0.1136E+01, 0.4432E+00)( 0.1437E+01, 0.2689E+00)( 0.1490E+01, 0.1136E+00)( -0.1200E-02, -0.5064E-01)( 0.4560E+01, 0.1085E+01)( ( 0.5690E+00, 0.1318E+00)( 0.4961E+00, 0.3081E+00)( 0.1122E+01, 0.4446E+00)( 0.1432E+01, 0.2795E+00)( 0.1495E+01, 0.1191E+00)( 0.5661E-02, -0.5379E-01)( 0.4551E+01, 0.1097E+01)( ( 0.5976E+00, 0.1318E+00)( 0.4967E+00, 0.3067E+00)( 0.1114E+01, 0.4435E+00)( 0.1429E+01, 0.2852E+00)( 0.1499E+01, 0.1228E+00)( 0.1206E-01, -0.5495E-01)( 0.4551E+01, 0.1103E+01)( ( 0.6209E+00, 0.1318E+00)( 0.4990E+00, 0.3057E+00)( 0.1109E+01, 0.4412E+00)( 0.1428E+01, 0.2882E+00)( 0.1503E+01, 0.1251E+00)( 0.1735E-01, -0.5482E-01)( 0.4556E+01, 0.1105E+01)( ( 0.6389E+00, 0.1318E+00)( 0.5020E+00, 0.3050E+00)( 0.1107E+01, 0.4385E+00)( 0.1429E+01, 0.2897E+00)( 0.1506E+01, 0.1266E+00)( 0.2130E-01, -0.5406E-01)( 0.4565E+01, 0.1106E+01)( ( 0.6514E+00, 0.1318E+00)( 0.5050E+00, 0.3048E+00)( 0.1106E+01, 0.4362E+00)( 0.1429E+01, 0.2905E+00)( 0.1509E+01, 0.1275E+00)( 0.2391E-01, -0.5323E-01)( 0.4573E+01, 0.1106E+01)( ( 0.6584E+00, 0.1318E+00)( 0.5070E+00, 0.3048E+00)( 0.1107E+01, 0.4348E+00)( 0.1430E+01, 0.2910E+00)( 0.1510E+01, 0.1279E+00)( 0.2530E-01, -0.5266E-01)( 0.4579E+01, 0.1106E+01)( ( 0.6635E+00, 0.1318E+00)( 0.5086E+00, 0.3049E+00)( 0.1107E+01, 0.4337E+00)( 0.1431E+01, 0.2912E+00)( 0.1511E+01, 0.1282E+00)( 0.2627E-01, -0.5221E-01)( 0.4583E+01, 0.1106E+01)( ( 0.6771E+00, 0.1318E+00)( 0.5134E+00, 0.3056E+00)( 0.1109E+01, 0.4309E+00)( 0.1433E+01, 0.2919E+00)( 0.1514E+01, 0.1291E+00)( 0.2873E-01, -0.5082E-01)( 0.4598E+01, 0.1107E+01)( ( 0.6984E+00, 0.1318E+00)( 0.5224E+00, 0.3084E+00)( 0.1114E+01, 0.4270E+00)( 0.1437E+01, 0.2932E+00)( 0.1520E+01, 0.1306E+00)( 0.3202E-01, -0.4833E-01)( 0.4625E+01, 0.1111E+01)( ( 0.7223E+00, 0.1318E+00)( 0.5338E+00, 0.3147E+00)( 0.1124E+01, 0.4250E+00)( 0.1443E+01, 0.2954E+00)( 0.1527E+01, 0.1328E+00)( 0.3483E-01, -0.4534E-01)( 0.4663E+01, 0.1123E+01)( ( 0.7425E+00, 0.1318E+00)( 0.5436E+00, 0.3228E+00)( 0.1133E+01, 0.4261E+00)( 0.1450E+01, 0.2986E+00)( 0.1533E+01, 0.1353E+00)( 0.3658E-01, -0.4294E-01)( 0.4697E+01, 0.1140E+01)( ( 0.7574E+00, 0.1318E+00)( 0.5506E+00, 0.3302E+00)( 0.1141E+01, 0.4286E+00)( 0.1455E+01, 0.3018E+00)( 0.1538E+01, 0.1375E+00)( 0.3759E-01, -0.4138E-01)( 0.4722E+01, 0.1157E+01)( ( 0.7499E+00, 0.1224E+00)( 0.5519E+00, 0.3217E+00)( 0.1139E+01, 0.4222E+00)( 0.1454E+01, 0.2968E+00)( 0.1537E+01, 0.1333E+00)( 0.3812E-01, -0.4273E-01)( 0.4720E+01, 0.1131E+01)( ( 0.7499E+00, 0.1035E+00)( 0.5622E+00, 0.3110E+00)( 0.1142E+01, 0.4101E+00)( 0.1459E+01, 0.2889E+00)( 0.1540E+01, 0.1267E+00)( 0.4042E-01, -0.4352E-01)( 0.4744E+01, 0.1093E+01)( ( 0.7499E+00, 0.8470E-01)( 0.5744E+00, 0.2980E+00)( 0.1148E+01, 0.3936E+00)( 0.1463E+01, 0.2785E+00)( 0.1543E+01, 0.1190E+00)( 0.4317E-01, -0.4349E-01)( 0.4771E+01, 0.1046E+01)( ( 0.7499E+00, 0.6588E-01)( 0.5905E+00, 0.2820E+00)( 0.1157E+01, 0.3697E+00)( 0.1468E+01, 0.2634E+00)( 0.1547E+01, 0.1094E+00)( 0.4662E-01, -0.4201E-01)( 0.4808E+01, 0.9824E+00)( ( 0.7499E+00, 0.4706E-01)( 0.6147E+00, 0.2619E+00)( 0.1173E+01, 0.3325E+00)( 0.1474E+01, 0.2399E+00)( 0.1551E+01, 0.9631E-01)( 0.5119E-01, -0.3801E-01)( 0.4864E+01, 0.8926E+00)( ( 0.7499E+00, 0.2823E-01)( 0.6563E+00, 0.2365E+00)( 0.1204E+01, 0.2709E+00)( 0.1483E+01, 0.2004E+00)( 0.1555E+01, 0.7655E-01)( 0.5762E-01, -0.2946E-01)( 0.4956E+01, 0.7549E+00)( ( 0.7499E+00, 0.9412E-02)( 0.7470E+00, 0.2287E+00)( 0.1270E+01, 0.1667E+00)( 0.1505E+01, 0.1391E+00)( 0.1558E+01, 0.4183E-01)( 0.6757E-01, -0.1067E-01)( 0.5148E+01, 0.5657E+00)( #Te52 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kk # I1 : 41 # ISPIN : 1 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( -0.3559E+00, -0.8270E-03)( -0.6412E+00, -0.9880E-03)( 0.1146E+01, -0.9816E-02)( -0.1605E+01, -0.8392E-03)( -0.1079E-01, 0.1780E-04)( -0.1466E+01, -0.1245E-01)( ( -0.1200E+01, 0.1703E-01)( -0.3559E+00, -0.4199E-02)( -0.6412E+00, -0.5016E-02)( 0.1145E+01, -0.4983E-01)( -0.1605E+01, -0.4261E-02)( -0.1079E-01, 0.8997E-04)( -0.1467E+01, -0.6322E-01)( ( -0.1200E+01, 0.3914E-01)( -0.3556E+00, -0.9637E-02)( -0.6411E+00, -0.1152E-01)( 0.1141E+01, -0.1143E+00)( -0.1605E+01, -0.9787E-02)( -0.1077E-01, 0.2028E-03)( -0.1471E+01, -0.1450E+00)( ( -0.1200E+01, 0.6588E-01)( -0.3551E+00, -0.1617E-01)( -0.6408E+00, -0.1934E-01)( 0.1131E+01, -0.1914E+00)( -0.1605E+01, -0.1645E-01)( -0.1073E-01, 0.3281E-03)( -0.1481E+01, -0.2431E+00)( ( -0.1200E+01, 0.9262E-01)( -0.3543E+00, -0.2262E-01)( -0.6404E+00, -0.2711E-01)( 0.1116E+01, -0.2672E+00)( -0.1605E+01, -0.2307E-01)( -0.1069E-01, 0.4386E-03)( -0.1494E+01, -0.3396E+00)( ( -0.1200E+01, 0.1147E+00)( -0.3534E+00, -0.2790E-01)( -0.6399E+00, -0.3348E-01)( 0.1100E+01, -0.3285E+00)( -0.1604E+01, -0.2853E-01)( -0.1065E-01, 0.5195E-03)( -0.1508E+01, -0.4179E+00)( ( -0.1200E+01, 0.1284E+00)( -0.3528E+00, -0.3112E-01)( -0.6395E+00, -0.3740E-01)( 0.1089E+01, -0.3656E+00)( -0.1604E+01, -0.3190E-01)( -0.1063E-01, 0.5653E-03)( -0.1519E+01, -0.4655E+00)( ( -0.1198E+01, 0.1318E+00)( -0.3530E+00, -0.3199E-01)( -0.6399E+00, -0.3841E-01)( 0.1081E+01, -0.3732E+00)( -0.1605E+01, -0.3274E-01)( -0.1062E-01, 0.5735E-03)( -0.1527E+01, -0.4758E+00)( ( -0.1191E+01, 0.1318E+00)( -0.3547E+00, -0.3235E-01)( -0.6419E+00, -0.3862E-01)( 0.1063E+01, -0.3671E+00)( -0.1606E+01, -0.3283E-01)( -0.1060E-01, 0.5625E-03)( -0.1551E+01, -0.4703E+00)( ( -0.1179E+01, 0.1318E+00)( -0.3577E+00, -0.3300E-01)( -0.6456E+00, -0.3900E-01)( 0.1030E+01, -0.3565E+00)( -0.1609E+01, -0.3298E-01)( -0.1056E-01, 0.5444E-03)( -0.1593E+01, 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-0.1978E+01)( -0.1180E+01, -0.3879E+00)( -0.2539E+01, -0.1772E+00)( 0.2310E-02, 0.5737E-02)( -0.3497E+01, -0.2699E+01)( ( 0.7499E+00, 0.1224E+00)( 0.1096E+00, -0.1582E+00)( 0.1235E+00, -0.2011E+01)( -0.1182E+01, -0.3685E+00)( -0.2535E+01, -0.1656E+00)( 0.2819E-02, 0.5048E-02)( -0.3481E+01, -0.2698E+01)( ( 0.7499E+00, 0.1035E+00)( 0.1077E+00, -0.1522E+00)( 0.1744E+00, -0.2027E+01)( -0.1205E+01, -0.3451E+00)( -0.2541E+01, -0.1469E+00)( 0.4093E-02, 0.4398E-02)( -0.3459E+01, -0.2666E+01)( ( 0.7499E+00, 0.8470E-01)( 0.1039E+00, -0.1454E+00)( 0.2270E+00, -0.2016E+01)( -0.1230E+01, -0.3194E+00)( -0.2547E+01, -0.1275E+00)( 0.5369E-02, 0.3171E-02)( -0.3441E+01, -0.2605E+01)( ( 0.7499E+00, 0.6588E-01)( 0.9699E-01, -0.1373E+00)( 0.2798E+00, -0.1960E+01)( -0.1260E+01, -0.2901E+00)( -0.2554E+01, -0.1070E+00)( 0.6512E-02, 0.1001E-02)( -0.3431E+01, -0.2493E+01)( ( 0.7499E+00, 0.4706E-01)( 0.8492E-01, -0.1261E+00)( 0.3292E+00, -0.1820E+01)( -0.1296E+01, -0.2550E+00)( -0.2562E+01, -0.8472E-01)( 0.7185E-02, -0.2750E-02)( -0.3437E+01, -0.2288E+01)( ( 0.7499E+00, 0.2823E-01)( 0.6446E-01, -0.1074E+00)( 0.3662E+00, -0.1524E+01)( -0.1344E+01, -0.2091E+00)( -0.2570E+01, -0.5902E-01)( 0.6514E-02, -0.9249E-02)( -0.3477E+01, -0.1909E+01)( ( 0.7499E+00, 0.9412E-02)( 0.3073E-01, -0.7196E-01)( 0.3447E+00, -0.9501E+00)( -0.1417E+01, -0.1534E+00)( -0.2580E+01, -0.2664E-01)( 0.4740E-03, -0.2359E-01)( -0.3620E+01, -0.1226E+01)( #Te52 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kk # I1 : 41 # ISPIN : 2 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( 0.3559E+00, 0.8270E-03)( 0.6412E+00, 0.9880E-03)( -0.1146E+01, 0.9816E-02)( 0.1605E+01, 0.8392E-03)( 0.1079E-01, -0.1780E-04)( 0.1466E+01, 0.1245E-01)( ( -0.1200E+01, 0.1703E-01)( 0.3559E+00, 0.4199E-02)( 0.6412E+00, 0.5016E-02)( -0.1145E+01, 0.4983E-01)( 0.1605E+01, 0.4261E-02)( 0.1079E-01, -0.8997E-04)( 0.1467E+01, 0.6322E-01)( ( -0.1200E+01, 0.3914E-01)( 0.3556E+00, 0.9637E-02)( 0.6411E+00, 0.1152E-01)( -0.1141E+01, 0.1143E+00)( 0.1605E+01, 0.9787E-02)( 0.1077E-01, -0.2028E-03)( 0.1471E+01, 0.1450E+00)( ( -0.1200E+01, 0.6588E-01)( 0.3551E+00, 0.1617E-01)( 0.6408E+00, 0.1934E-01)( -0.1131E+01, 0.1914E+00)( 0.1605E+01, 0.1645E-01)( 0.1073E-01, -0.3281E-03)( 0.1481E+01, 0.2431E+00)( ( -0.1200E+01, 0.9262E-01)( 0.3543E+00, 0.2262E-01)( 0.6404E+00, 0.2711E-01)( -0.1116E+01, 0.2672E+00)( 0.1605E+01, 0.2307E-01)( 0.1069E-01, -0.4386E-03)( 0.1494E+01, 0.3396E+00)( ( -0.1200E+01, 0.1147E+00)( 0.3534E+00, 0.2790E-01)( 0.6399E+00, 0.3348E-01)( -0.1100E+01, 0.3285E+00)( 0.1604E+01, 0.2853E-01)( 0.1065E-01, -0.5195E-03)( 0.1508E+01, 0.4179E+00)( ( -0.1200E+01, 0.1284E+00)( 0.3528E+00, 0.3112E-01)( 0.6395E+00, 0.3740E-01)( -0.1089E+01, 0.3656E+00)( 0.1604E+01, 0.3190E-01)( 0.1063E-01, -0.5653E-03)( 0.1519E+01, 0.4655E+00)( ( -0.1198E+01, 0.1318E+00)( 0.3530E+00, 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0.2495E+00)( 0.2345E+01, 0.1283E+00)( -0.2308E-03, 0.5404E-02)( 0.4086E+01, 0.3062E+01)( ( 0.5690E+00, 0.1318E+00)( -0.1810E+00, 0.1886E+00)( 0.7523E+00, 0.2494E+01)( 0.9605E+00, 0.2616E+00)( 0.2371E+01, 0.1337E+00)( -0.1151E-02, 0.3237E-02)( 0.3902E+01, 0.3081E+01)( ( 0.5976E+00, 0.1318E+00)( -0.1701E+00, 0.1811E+00)( 0.5488E+00, 0.2467E+01)( 0.9894E+00, 0.2725E+00)( 0.2394E+01, 0.1385E+00)( -0.1451E-02, 0.1556E-02)( 0.3760E+01, 0.3060E+01)( ( 0.6209E+00, 0.1318E+00)( -0.1608E+00, 0.1754E+00)( 0.3951E+00, 0.2421E+01)( 0.1015E+01, 0.2824E+00)( 0.2413E+01, 0.1427E+00)( -0.1493E-02, 0.3351E-03)( 0.3661E+01, 0.3022E+01)( ( 0.6389E+00, 0.1318E+00)( -0.1535E+00, 0.1713E+00)( 0.2870E+00, 0.2374E+01)( 0.1035E+01, 0.2910E+00)( 0.2428E+01, 0.1461E+00)( -0.1455E-02, -0.5011E-03)( 0.3596E+01, 0.2982E+01)( ( 0.6514E+00, 0.1318E+00)( -0.1482E+00, 0.1688E+00)( 0.2181E+00, 0.2335E+01)( 0.1050E+01, 0.2977E+00)( 0.2439E+01, 0.1486E+00)( -0.1416E-02, -0.1029E-02)( 0.3558E+01, 0.2949E+01)( ( 0.6584E+00, 0.1318E+00)( -0.1453E+00, 0.1675E+00)( 0.1822E+00, 0.2312E+01)( 0.1059E+01, 0.3017E+00)( 0.2446E+01, 0.1500E+00)( -0.1398E-02, -0.1305E-02)( 0.3540E+01, 0.2930E+01)( ( 0.6635E+00, 0.1318E+00)( -0.1432E+00, 0.1666E+00)( 0.1576E+00, 0.2294E+01)( 0.1065E+01, 0.3048E+00)( 0.2450E+01, 0.1511E+00)( -0.1388E-02, -0.1497E-02)( 0.3528E+01, 0.2915E+01)( ( 0.6771E+00, 0.1318E+00)( -0.1374E+00, 0.1645E+00)( 0.9623E-01, 0.2245E+01)( 0.1082E+01, 0.3137E+00)( 0.2463E+01, 0.1542E+00)( -0.1385E-02, -0.1998E-02)( 0.3502E+01, 0.2875E+01)( ( 0.6984E+00, 0.1318E+00)( -0.1285E+00, 0.1622E+00)( 0.1784E-01, 0.2165E+01)( 0.1109E+01, 0.3296E+00)( 0.2482E+01, 0.1594E+00)( -0.1482E-02, -0.2759E-02)( 0.3479E+01, 0.2813E+01)( ( 0.7223E+00, 0.1318E+00)( -0.1192E+00, 0.1610E+00)( -0.4658E-01, 0.2079E+01)( 0.1138E+01, 0.3508E+00)( 0.2505E+01, 0.1660E+00)( -0.1760E-02, -0.3724E-02)( 0.3476E+01, 0.2753E+01)( ( 0.7425E+00, 0.1318E+00)( -0.1122E+00, 0.1609E+00)( -0.8655E-01, 0.2016E+01)( 0.1163E+01, 0.3714E+00)( 0.2524E+01, 0.1723E+00)( -0.2086E-02, -0.4774E-02)( 0.3486E+01, 0.2716E+01)( ( 0.7574E+00, 0.1318E+00)( -0.1078E+00, 0.1613E+00)( -0.1115E+00, 0.1978E+01)( 0.1180E+01, 0.3879E+00)( 0.2539E+01, 0.1772E+00)( -0.2310E-02, -0.5737E-02)( 0.3497E+01, 0.2699E+01)( ( 0.7499E+00, 0.1224E+00)( -0.1096E+00, 0.1582E+00)( -0.1235E+00, 0.2011E+01)( 0.1182E+01, 0.3685E+00)( 0.2535E+01, 0.1656E+00)( -0.2819E-02, -0.5048E-02)( 0.3481E+01, 0.2698E+01)( ( 0.7499E+00, 0.1035E+00)( -0.1077E+00, 0.1522E+00)( -0.1744E+00, 0.2027E+01)( 0.1205E+01, 0.3451E+00)( 0.2541E+01, 0.1469E+00)( -0.4093E-02, -0.4398E-02)( 0.3459E+01, 0.2666E+01)( ( 0.7499E+00, 0.8470E-01)( -0.1039E+00, 0.1454E+00)( -0.2270E+00, 0.2016E+01)( 0.1230E+01, 0.3194E+00)( 0.2547E+01, 0.1275E+00)( -0.5369E-02, -0.3171E-02)( 0.3441E+01, 0.2605E+01)( ( 0.7499E+00, 0.6588E-01)( -0.9699E-01, 0.1373E+00)( -0.2798E+00, 0.1960E+01)( 0.1260E+01, 0.2901E+00)( 0.2554E+01, 0.1070E+00)( -0.6512E-02, -0.1001E-02)( 0.3431E+01, 0.2493E+01)( ( 0.7499E+00, 0.4706E-01)( -0.8492E-01, 0.1261E+00)( -0.3292E+00, 0.1820E+01)( 0.1296E+01, 0.2550E+00)( 0.2562E+01, 0.8472E-01)( -0.7185E-02, 0.2750E-02)( 0.3437E+01, 0.2288E+01)( ( 0.7499E+00, 0.2823E-01)( -0.6446E-01, 0.1074E+00)( -0.3662E+00, 0.1524E+01)( 0.1344E+01, 0.2091E+00)( 0.2570E+01, 0.5902E-01)( -0.6514E-02, 0.9249E-02)( 0.3477E+01, 0.1909E+01)( ( 0.7499E+00, 0.9412E-02)( -0.3073E-01, 0.7196E-01)( -0.3447E+00, 0.9501E+00)( 0.1417E+01, 0.1534E+00)( 0.2580E+01, 0.2664E-01)( -0.4740E-03, 0.2359E-01)( 0.3620E+01, 0.1226E+01)( #Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kk # I1 : 42 # ISPIN : 1 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( -0.3200E+00, -0.3716E-03)( -0.7411E+00, -0.6734E-03)( -0.9689E+00, -0.6482E-03)( -0.1094E+01, -0.5337E-03)( 0.2467E-01, 0.2383E-03)( -0.3100E+01, -0.1989E-02)( ( -0.1200E+01, 0.1703E-01)( -0.3200E+00, -0.1886E-02)( -0.7411E+00, -0.3415E-02)( -0.9690E+00, -0.3287E-02)( -0.1094E+01, -0.2706E-02)( 0.2472E-01, 0.1205E-02)( -0.3100E+01, -0.1009E-01)( ( -0.1200E+01, 0.3914E-01)( -0.3201E+00, -0.4316E-02)( -0.7412E+00, -0.7807E-02)( -0.9691E+00, -0.7505E-02)( -0.1095E+01, -0.6174E-02)( 0.2490E-01, 0.2724E-02)( -0.3100E+01, -0.2308E-01)( ( -0.1200E+01, 0.6588E-01)( -0.3200E+00, -0.7203E-02)( -0.7414E+00, -0.1299E-01)( -0.9694E+00, -0.1246E-01)( -0.1095E+01, -0.1024E-01)( 0.2525E-01, 0.4428E-02)( -0.3100E+01, -0.3847E-01)( ( -0.1200E+01, 0.9262E-01)( -0.3200E+00, -0.1002E-01)( -0.7415E+00, -0.1801E-01)( -0.9697E+00, -0.1723E-01)( -0.1095E+01, -0.1413E-01)( 0.2567E-01, 0.5955E-02)( -0.3101E+01, -0.5344E-01)( ( -0.1200E+01, 0.1147E+00)( -0.3199E+00, -0.1229E-01)( -0.7415E+00, -0.2204E-01)( -0.9700E+00, -0.2103E-01)( -0.1096E+01, -0.1723E-01)( 0.2602E-01, 0.7087E-02)( -0.3101E+01, -0.6551E-01)( ( -0.1200E+01, 0.1284E+00)( -0.3198E+00, -0.1368E-01)( -0.7415E+00, 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-0.9910E-01)( -0.1189E+01, -0.3014E+00)( -0.1525E+01, -0.1289E+00)( -0.1541E+01, -0.8294E-01)( -0.1174E+00, 0.5259E-01)( -0.4857E+01, -0.5597E+00)( #Vac0 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kk # I1 : 42 # ISPIN : 2 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( 0.3200E+00, 0.3716E-03)( 0.7411E+00, 0.6734E-03)( 0.9689E+00, 0.6482E-03)( 0.1094E+01, 0.5337E-03)( -0.2467E-01, -0.2383E-03)( 0.3100E+01, 0.1989E-02)( ( -0.1200E+01, 0.1703E-01)( 0.3200E+00, 0.1886E-02)( 0.7411E+00, 0.3415E-02)( 0.9690E+00, 0.3287E-02)( 0.1094E+01, 0.2706E-02)( -0.2472E-01, -0.1205E-02)( 0.3100E+01, 0.1009E-01)( ( -0.1200E+01, 0.3914E-01)( 0.3201E+00, 0.4316E-02)( 0.7412E+00, 0.7807E-02)( 0.9691E+00, 0.7505E-02)( 0.1095E+01, 0.6174E-02)( -0.2490E-01, -0.2724E-02)( 0.3100E+01, 0.2308E-01)( ( -0.1200E+01, 0.6588E-01)( 0.3200E+00, 0.7203E-02)( 0.7414E+00, 0.1299E-01)( 0.9694E+00, 0.1246E-01)( 0.1095E+01, 0.1024E-01)( -0.2525E-01, -0.4428E-02)( 0.3100E+01, 0.3847E-01)( ( -0.1200E+01, 0.9262E-01)( 0.3200E+00, 0.1002E-01)( 0.7415E+00, 0.1801E-01)( 0.9697E+00, 0.1723E-01)( 0.1095E+01, 0.1413E-01)( -0.2567E-01, -0.5955E-02)( 0.3101E+01, 0.5344E-01)( ( -0.1200E+01, 0.1147E+00)( 0.3199E+00, 0.1229E-01)( 0.7415E+00, 0.2204E-01)( 0.9700E+00, 0.2103E-01)( 0.1096E+01, 0.1723E-01)( -0.2602E-01, -0.7087E-02)( 0.3101E+01, 0.6551E-01)( ( -0.1200E+01, 0.1284E+00)( 0.3198E+00, 0.1368E-01)( 0.7415E+00, 0.2448E-01)( 0.9701E+00, 0.2333E-01)( 0.1096E+01, 0.1909E-01)( -0.2623E-01, -0.7736E-02)( 0.3101E+01, 0.7285E-01)( ( -0.1198E+01, 0.1318E+00)( 0.3200E+00, 0.1403E-01)( 0.7418E+00, 0.2508E-01)( 0.9704E+00, 0.2388E-01)( 0.1096E+01, 0.1953E-01)( -0.2635E-01, -0.7866E-02)( 0.3102E+01, 0.7464E-01)( ( -0.1191E+01, 0.1318E+00)( 0.3207E+00, 0.1408E-01)( 0.7431E+00, 0.2510E-01)( 0.9716E+00, 0.2383E-01)( 0.1097E+01, 0.1945E-01)( -0.2667E-01, -0.7774E-02)( 0.3106E+01, 0.7469E-01)( ( -0.1179E+01, 0.1318E+00)( 0.3220E+00, 0.1418E-01)( 0.7453E+00, 0.2516E-01)( 0.9737E+00, 0.2378E-01)( 0.1099E+01, 0.1934E-01)( -0.2725E-01, -0.7628E-02)( 0.3112E+01, 0.7482E-01)( ( -0.1161E+01, 0.1318E+00)( 0.3238E+00, 0.1435E-01)( 0.7486E+00, 0.2529E-01)( 0.9767E+00, 0.2374E-01)( 0.1101E+01, 0.1921E-01)( -0.2811E-01, -0.7460E-02)( 0.3122E+01, 0.7512E-01)( ( -0.1138E+01, 0.1318E+00)( 0.3263E+00, 0.1460E-01)( 0.7529E+00, 0.2552E-01)( 0.9807E+00, 0.2376E-01)( 0.1104E+01, 0.1910E-01)( -0.2923E-01, -0.7307E-02)( 0.3135E+01, 0.7567E-01)( ( -0.1109E+01, 0.1318E+00)( 0.3294E+00, 0.1496E-01)( 0.7583E+00, 0.2590E-01)( 0.9857E+00, 0.2387E-01)( 0.1108E+01, 0.1905E-01)( -0.3063E-01, -0.7204E-02)( 0.3151E+01, 0.7657E-01)( ( -0.1075E+01, 0.1318E+00)( 0.3332E+00, 0.1544E-01)( 0.7648E+00, 0.2645E-01)( 0.9917E+00, 0.2411E-01)( 0.1113E+01, 0.1906E-01)( -0.3231E-01, -0.7183E-02)( 0.3170E+01, 0.7788E-01)( ( -0.1037E+01, 0.1318E+00)( 0.3377E+00, 0.1607E-01)( 0.7724E+00, 0.2722E-01)( 0.9986E+00, 0.2449E-01)( 0.1118E+01, 0.1917E-01)( -0.3427E-01, -0.7267E-02)( 0.3193E+01, 0.7968E-01)( ( -0.9938E+00, 0.1318E+00)( 0.3429E+00, 0.1689E-01)( 0.7813E+00, 0.2823E-01)( 0.1007E+01, 0.2503E-01)( 0.1125E+01, 0.1937E-01)( -0.3655E-01, -0.7480E-02)( 0.3219E+01, 0.8204E-01)( ( -0.9464E+00, 0.1318E+00)( 0.3491E+00, 0.1792E-01)( 0.7915E+00, 0.2953E-01)( 0.1016E+01, 0.2576E-01)( 0.1132E+01, 0.1968E-01)( -0.3917E-01, -0.7849E-02)( 0.3249E+01, 0.8505E-01)( ( -0.8949E+00, 0.1318E+00)( 0.3561E+00, 0.1923E-01)( 0.8031E+00, 0.3118E-01)( 0.1026E+01, 0.2670E-01)( 0.1139E+01, 0.2010E-01)( -0.4219E-01, -0.8407E-02)( 0.3282E+01, 0.8881E-01)( ( -0.8397E+00, 0.1318E+00)( 0.3643E+00, 0.2090E-01)( 0.8164E+00, 0.3326E-01)( 0.1037E+01, 0.2788E-01)( 0.1148E+01, 0.2064E-01)( -0.4569E-01, -0.9206E-02)( 0.3320E+01, 0.9348E-01)( ( -0.7810E+00, 0.1318E+00)( 0.3737E+00, 0.2304E-01)( 0.8314E+00, 0.3589E-01)( 0.1050E+01, 0.2935E-01)( 0.1157E+01, 0.2132E-01)( -0.4978E-01, -0.1032E-01)( 0.3362E+01, 0.9929E-01)( ( -0.7193E+00, 0.1318E+00)( 0.3846E+00, 0.2585E-01)( 0.8484E+00, 0.3926E-01)( 0.1063E+01, 0.3119E-01)( 0.1167E+01, 0.2216E-01)( -0.5462E-01, -0.1189E-01)( 0.3409E+01, 0.1066E+00)( ( -0.6548E+00, 0.1318E+00)( 0.3974E+00, 0.2965E-01)( 0.8679E+00, 0.4366E-01)( 0.1079E+01, 0.3351E-01)( 0.1178E+01, 0.2320E-01)( -0.6043E-01, -0.1410E-01)( 0.3462E+01, 0.1159E+00)( ( -0.5880E+00, 0.1318E+00)( 0.4124E+00, 0.3497E-01)( 0.8902E+00, 0.4958E-01)( 0.1096E+01, 0.3649E-01)( 0.1190E+01, 0.2451E-01)( -0.6749E-01, -0.1732E-01)( 0.3521E+01, 0.1282E+00)( ( -0.5194E+00, 0.1318E+00)( 0.4302E+00, 0.4285E-01)( 0.9161E+00, 0.5788E-01)( 0.1115E+01, 0.4047E-01)( 0.1203E+01, 0.2619E-01)( -0.7621E-01, -0.2221E-01)( 0.3588E+01, 0.1452E+00)( ( -0.4492E+00, 0.1318E+00)( 0.4513E+00, 0.5533E-01)( 0.9462E+00, 0.7021E-01)( 0.1137E+01, 0.4602E-01)( 0.1217E+01, 0.2846E-01)( -0.8702E-01, -0.3007E-01)( 0.3664E+01, 0.1700E+00)( ( -0.3779E+00, 0.1318E+00)( 0.4751E+00, 0.7664E-01)( 0.9811E+00, 0.8987E-01)( 0.1161E+01, 0.5432E-01)( 0.1232E+01, 0.3175E-01)( -0.9998E-01, -0.4354E-01)( 0.3749E+01, 0.2090E+00)( ( -0.3060E+00, 0.1318E+00)( 0.4953E+00, 0.1141E+00)( 0.1019E+01, 0.1235E+00)( 0.1187E+01, 0.6758E-01)( 0.1248E+01, 0.3686E-01)( -0.1126E+00, -0.6769E-01)( 0.3837E+01, 0.2743E+00)( ( -0.2339E+00, 0.1318E+00)( 0.4902E+00, 0.1664E+00)( 0.1048E+01, 0.1800E+00)( 0.1212E+01, 0.8841E-01)( 0.1263E+01, 0.4458E-01)( -0.1134E+00, -0.1068E+00)( 0.3899E+01, 0.3726E+00)( ( -0.1620E+00, 0.1318E+00)( 0.4488E+00, 0.1953E+00)( 0.1038E+01, 0.2498E+00)( 0.1227E+01, 0.1143E+00)( 0.1275E+01, 0.5332E-01)( -0.8434E-01, -0.1471E+00)( 0.3904E+01, 0.4657E+00)( ( -0.9077E-01, 0.1318E+00)( 0.4173E+00, 0.1781E+00)( 0.9876E+00, 0.2782E+00)( 0.1234E+01, 0.1338E+00)( 0.1284E+01, 0.5819E-01)( -0.3487E-01, -0.1546E+00)( 0.3888E+01, 0.4937E+00)( ( -0.2059E-01, 0.1318E+00)( 0.4248E+00, 0.1529E+00)( 0.9673E+00, 0.2574E+00)( 0.1244E+01, 0.1466E+00)( 0.1297E+01, 0.5976E-01)( -0.8022E-02, -0.1333E+00)( 0.3925E+01, 0.4833E+00)( ( 0.4808E-01, 0.1318E+00)( 0.4500E+00, 0.1455E+00)( 0.9799E+00, 0.2440E+00)( 0.1252E+01, 0.1627E+00)( 0.1313E+01, 0.6370E-01)( -0.3251E-04, -0.1192E+00)( 0.3994E+01, 0.4967E+00)( ( 0.1148E+00, 0.1318E+00)( 0.4810E+00, 0.1491E+00)( 0.1003E+01, 0.2338E+00)( 0.1254E+01, 0.1650E+00)( 0.1327E+01, 0.6737E-01)( 0.6088E-02, -0.1062E+00)( 0.4071E+01, 0.5091E+00)( ( 0.1793E+00, 0.1318E+00)( 0.5210E+00, 0.1675E+00)( 0.1047E+01, 0.2304E+00)( 0.1275E+01, 0.1574E+00)( 0.1343E+01, 0.6925E-01)( 0.1832E-02, -0.9215E-01)( 0.4187E+01, 0.5324E+00)( ( 0.2410E+00, 0.1318E+00)( 0.5608E+00, 0.2114E+00)( 0.1105E+01, 0.2515E+00)( 0.1312E+01, 0.1605E+00)( 0.1363E+01, 0.7268E-01)( -0.1201E-01, -0.8698E-01)( 0.4329E+01, 0.6091E+00)( ( 0.2997E+00, 0.1318E+00)( 0.5795E+00, 0.2827E+00)( 0.1162E+01, 0.3052E+00)( 0.1352E+01, 0.1815E+00)( 0.1385E+01, 0.8094E-01)( -0.2754E-01, -0.9483E-01)( 0.4451E+01, 0.7555E+00)( ( 0.3550E+00, 0.1318E+00)( 0.5560E+00, 0.3594E+00)( 0.1193E+01, 0.3865E+00)( 0.1384E+01, 0.2175E+00)( 0.1405E+01, 0.9433E-01)( -0.3672E-01, -0.1137E+00)( 0.4501E+01, 0.9440E+00)( ( 0.4064E+00, 0.1318E+00)( 0.4994E+00, 0.4073E+00)( 0.1185E+01, 0.4728E+00)( 0.1400E+01, 0.2592E+00)( 0.1420E+01, 0.1103E+00)( -0.3526E-01, -0.1371E+00)( 0.4469E+01, 0.1112E+01)( ( 0.4539E+00, 0.1318E+00)( 0.4405E+00, 0.4173E+00)( 0.1147E+01, 0.5405E+00)( 0.1403E+01, 0.2968E+00)( 0.1429E+01, 0.1254E+00)( -0.2416E-01, -0.1589E+00)( 0.4395E+01, 0.1221E+01)( ( 0.4969E+00, 0.1318E+00)( 0.3989E+00, 0.4043E+00)( 0.1095E+01, 0.5803E+00)( 0.1398E+01, 0.3263E+00)( 0.1435E+01, 0.1378E+00)( -0.6408E-02, -0.1756E+00)( 0.4321E+01, 0.1273E+01)( ( 0.5354E+00, 0.1318E+00)( 0.3760E+00, 0.3844E+00)( 0.1046E+01, 0.5937E+00)( 0.1390E+01, 0.3478E+00)( 0.1439E+01, 0.1468E+00)( 0.1438E-01, -0.1854E+00)( 0.4265E+01, 0.1287E+01)( ( 0.5690E+00, 0.1318E+00)( 0.3663E+00, 0.3661E+00)( 0.1008E+01, 0.5890E+00)( 0.1381E+01, 0.3621E+00)( 0.1443E+01, 0.1531E+00)( 0.3429E-01, -0.1886E+00)( 0.4233E+01, 0.1282E+01)( ( 0.5976E+00, 0.1318E+00)( 0.3642E+00, 0.3519E+00)( 0.9851E+00, 0.5772E+00)( 0.1373E+01, 0.3701E+00)( 0.1447E+01, 0.1577E+00)( 0.5092E-01, -0.1875E+00)( 0.4220E+01, 0.1269E+01)( ( 0.6209E+00, 0.1318E+00)( 0.3658E+00, 0.3418E+00)( 0.9732E+00, 0.5651E+00)( 0.1367E+01, 0.3735E+00)( 0.1451E+01, 0.1613E+00)( 0.6357E-01, -0.1843E+00)( 0.4221E+01, 0.1257E+01)( ( 0.6389E+00, 0.1318E+00)( 0.3689E+00, 0.3350E+00)( 0.9680E+00, 0.5556E+00)( 0.1365E+01, 0.3746E+00)( 0.1454E+01, 0.1640E+00)( 0.7244E-01, -0.1806E+00)( 0.4228E+01, 0.1249E+01)( ( 0.6514E+00, 0.1318E+00)( 0.3719E+00, 0.3309E+00)( 0.9663E+00, 0.5493E+00)( 0.1364E+01, 0.3749E+00)( 0.1456E+01, 0.1658E+00)( 0.7806E-01, -0.1777E+00)( 0.4237E+01, 0.1243E+01)( ( 0.6584E+00, 0.1318E+00)( 0.3738E+00, 0.3289E+00)( 0.9660E+00, 0.5460E+00)( 0.1364E+01, 0.3750E+00)( 0.1458E+01, 0.1669E+00)( 0.8097E-01, -0.1759E+00)( 0.4243E+01, 0.1241E+01)( ( 0.6635E+00, 0.1318E+00)( 0.3754E+00, 0.3275E+00)( 0.9661E+00, 0.5437E+00)( 0.1364E+01, 0.3750E+00)( 0.1459E+01, 0.1676E+00)( 0.8298E-01, -0.1745E+00)( 0.4248E+01, 0.1239E+01)( ( 0.6771E+00, 0.1318E+00)( 0.3801E+00, 0.3244E+00)( 0.9672E+00, 0.5381E+00)( 0.1366E+01, 0.3751E+00)( 0.1462E+01, 0.1697E+00)( 0.8795E-01, -0.1707E+00)( 0.4263E+01, 0.1237E+01)( ( 0.6984E+00, 0.1318E+00)( 0.3890E+00, 0.3212E+00)( 0.9717E+00, 0.5316E+00)( 0.1370E+01, 0.3763E+00)( 0.1467E+01, 0.1733E+00)( 0.9434E-01, -0.1648E+00)( 0.4292E+01, 0.1238E+01)( ( 0.7223E+00, 0.1318E+00)( 0.4005E+00, 0.3209E+00)( 0.9794E+00, 0.5284E+00)( 0.1377E+01, 0.3801E+00)( 0.1473E+01, 0.1779E+00)( 0.9977E-01, -0.1588E+00)( 0.4329E+01, 0.1249E+01)( ( 0.7425E+00, 0.1318E+00)( 0.4109E+00, 0.3236E+00)( 0.9865E+00, 0.5295E+00)( 0.1384E+01, 0.3862E+00)( 0.1478E+01, 0.1827E+00)( 0.1035E+00, -0.1548E+00)( 0.4362E+01, 0.1267E+01)( ( 0.7574E+00, 0.1318E+00)( 0.4184E+00, 0.3273E+00)( 0.9912E+00, 0.5324E+00)( 0.1388E+01, 0.3924E+00)( 0.1481E+01, 0.1867E+00)( 0.1061E+00, -0.1527E+00)( 0.4385E+01, 0.1286E+01)( ( 0.7499E+00, 0.1224E+00)( 0.4171E+00, 0.3201E+00)( 0.9909E+00, 0.5274E+00)( 0.1390E+01, 0.3860E+00)( 0.1482E+01, 0.1823E+00)( 0.1061E+00, -0.1551E+00)( 0.4386E+01, 0.1261E+01)( ( 0.7499E+00, 0.1035E+00)( 0.4224E+00, 0.3078E+00)( 0.9963E+00, 0.5184E+00)( 0.1399E+01, 0.3775E+00)( 0.1488E+01, 0.1770E+00)( 0.1085E+00, -0.1569E+00)( 0.4414E+01, 0.1224E+01)( ( 0.7499E+00, 0.8470E-01)( 0.4288E+00, 0.2918E+00)( 0.1005E+01, 0.5047E+00)( 0.1411E+01, 0.3645E+00)( 0.1494E+01, 0.1702E+00)( 0.1107E+00, -0.1560E+00)( 0.4449E+01, 0.1175E+01)( ( 0.7499E+00, 0.6588E-01)( 0.4369E+00, 0.2701E+00)( 0.1019E+01, 0.4831E+00)( 0.1426E+01, 0.3436E+00)( 0.1502E+01, 0.1608E+00)( 0.1124E+00, -0.1506E+00)( 0.4497E+01, 0.1107E+01)( ( 0.7499E+00, 0.4706E-01)( 0.4479E+00, 0.2389E+00)( 0.1045E+01, 0.4478E+00)( 0.1448E+01, 0.3085E+00)( 0.1511E+01, 0.1464E+00)( 0.1136E+00, -0.1372E+00)( 0.4565E+01, 0.1004E+01)( ( 0.7499E+00, 0.2823E-01)( 0.4636E+00, 0.1895E+00)( 0.1090E+01, 0.3874E+00)( 0.1479E+01, 0.2461E+00)( 0.1523E+01, 0.1222E+00)( 0.1147E+00, -0.1089E+00)( 0.4670E+01, 0.8363E+00)( ( 0.7499E+00, 0.9412E-02)( 0.4856E+00, 0.9910E-01)( 0.1189E+01, 0.3014E+00)( 0.1525E+01, 0.1289E+00)( 0.1541E+01, 0.8294E-01)( 0.1174E+00, -0.5259E-01)( 0.4857E+01, 0.5597E+00)( #Sb51 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kk # I1 : 43 # ISPIN : 1 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( -0.3240E+00, -0.6572E-03)( -0.6008E+00, -0.9363E-03)( 0.7481E+01, -0.1571E+00)( -0.1611E+01, -0.7955E-03)( -0.2806E-02, -0.4449E-05)( 0.4942E+01, -0.1595E+00)( ( -0.1200E+01, 0.1703E-01)( -0.3240E+00, -0.3337E-02)( -0.6008E+00, -0.4755E-02)( 0.7407E+01, -0.7905E+00)( -0.1611E+01, -0.4040E-02)( -0.2807E-02, -0.2248E-04)( 0.4868E+01, -0.8027E+00)( ( -0.1200E+01, 0.3914E-01)( -0.3238E+00, -0.7665E-02)( -0.6006E+00, -0.1093E-01)( 0.7094E+01, -0.1745E+01)( -0.1611E+01, -0.9286E-02)( -0.2811E-02, -0.5060E-04)( 0.4556E+01, -0.1773E+01)( ( -0.1200E+01, 0.6588E-01)( -0.3234E+00, -0.1288E-01)( -0.6003E+00, -0.1838E-01)( 0.6475E+01, -0.2699E+01)( -0.1611E+01, -0.1562E-01)( -0.2819E-02, -0.8154E-04)( 0.3937E+01, -0.2746E+01)( ( -0.1200E+01, 0.9262E-01)( -0.3228E+00, -0.1806E-01)( -0.5999E+00, -0.2580E-01)( 0.5714E+01, -0.3385E+01)( -0.1611E+01, -0.2196E-01)( -0.2828E-02, -0.1084E-03)( 0.3178E+01, -0.3451E+01)( ( -0.1200E+01, 0.1147E+00)( -0.3221E+00, -0.2231E-01)( -0.5994E+00, -0.3193E-01)( 0.5061E+01, -0.3762E+01)( -0.1611E+01, -0.2719E-01)( -0.2836E-02, -0.1275E-03)( 0.2526E+01, -0.3843E+01)( ( -0.1200E+01, 0.1284E+00)( -0.3216E+00, -0.2492E-01)( -0.5990E+00, -0.3570E-01)( 0.4667E+01, -0.3921E+01)( -0.1610E+01, -0.3042E-01)( -0.2840E-02, -0.1382E-03)( 0.2133E+01, -0.4012E+01)( ( -0.1198E+01, 0.1318E+00)( -0.3218E+00, -0.2562E-01)( -0.5994E+00, -0.3668E-01)( 0.4558E+01, -0.3907E+01)( -0.1611E+01, -0.3124E-01)( -0.2843E-02, -0.1402E-03)( 0.2023E+01, -0.4000E+01)( ( -0.1191E+01, 0.1318E+00)( -0.3232E+00, -0.2588E-01)( -0.6013E+00, -0.3688E-01)( 0.4492E+01, -0.3720E+01)( -0.1612E+01, -0.3134E-01)( -0.2848E-02, -0.1382E-03)( 0.1953E+01, -0.3814E+01)( ( -0.1179E+01, 0.1318E+00)( -0.3256E+00, -0.2637E-01)( -0.6048E+00, -0.3725E-01)( 0.4367E+01, -0.3412E+01)( -0.1615E+01, -0.3152E-01)( -0.2857E-02, -0.1352E-03)( 0.1818E+01, -0.3507E+01)( ( -0.1161E+01, 0.1318E+00)( -0.3292E+00, -0.2709E-01)( -0.6099E+00, -0.3779E-01)( 0.4175E+01, -0.3025E+01)( -0.1620E+01, -0.3179E-01)( -0.2872E-02, -0.1317E-03)( 0.1614E+01, -0.3122E+01)( ( -0.1138E+01, 0.1318E+00)( -0.3339E+00, -0.2808E-01)( -0.6166E+00, -0.3853E-01)( 0.3922E+01, -0.2605E+01)( -0.1625E+01, -0.3214E-01)( -0.2891E-02, -0.1286E-03)( 0.1343E+01, -0.2704E+01)( ( -0.1109E+01, 0.1318E+00)( -0.3400E+00, -0.2938E-01)( -0.6250E+00, -0.3947E-01)( 0.3618E+01, -0.2192E+01)( -0.1632E+01, -0.3258E-01)( -0.2915E-02, -0.1266E-03)( 0.1017E+01, -0.2294E+01)( ( -0.1075E+01, 0.1318E+00)( -0.3475E+00, -0.3104E-01)( -0.6351E+00, -0.4065E-01)( 0.3282E+01, -0.1816E+01)( -0.1641E+01, -0.3311E-01)( -0.2944E-02, -0.1263E-03)( 0.6562E+00, -0.1921E+01)( ( -0.1037E+01, 0.1318E+00)( -0.3566E+00, -0.3313E-01)( -0.6470E+00, -0.4209E-01)( 0.2936E+01, -0.1489E+01)( -0.1650E+01, -0.3374E-01)( -0.2978E-02, -0.1280E-03)( 0.2789E+00, -0.1598E+01)( ( -0.9938E+00, 0.1318E+00)( -0.3675E+00, -0.3576E-01)( -0.6609E+00, -0.4385E-01)( 0.2595E+01, -0.1217E+01)( -0.1661E+01, -0.3447E-01)( -0.3018E-02, -0.1319E-03)( -0.9822E-01, -0.1331E+01)( ( -0.9464E+00, 0.1318E+00)( -0.3805E+00, -0.3907E-01)( -0.6769E+00, -0.4597E-01)( 0.2270E+01, -0.9947E+00)( -0.1674E+01, -0.3531E-01)( -0.3065E-02, -0.1383E-03)( -0.4641E+00, -0.1115E+01)( ( -0.8949E+00, 0.1318E+00)( -0.3960E+00, -0.4327E-01)( -0.6951E+00, -0.4852E-01)( 0.1969E+01, -0.8165E+00)( -0.1688E+01, -0.3627E-01)( -0.3119E-02, -0.1474E-03)( -0.8126E+00, -0.9447E+00)( ( -0.8397E+00, 0.1318E+00)( -0.4143E+00, -0.4865E-01)( -0.7157E+00, -0.5161E-01)( 0.1695E+01, -0.6747E+00)( -0.1703E+01, -0.3736E-01)( -0.3181E-02, -0.1594E-03)( -0.1142E+01, -0.8125E+00)( ( -0.7810E+00, 0.1318E+00)( -0.4363E+00, -0.5565E-01)( -0.7391E+00, -0.5535E-01)( 0.1447E+01, -0.5625E+00)( -0.1720E+01, -0.3858E-01)( -0.3254E-02, -0.1746E-03)( -0.1452E+01, -0.7123E+00)( ( -0.7193E+00, 0.1318E+00)( -0.4628E+00, -0.6496E-01)( -0.7656E+00, -0.5993E-01)( 0.1224E+01, -0.4738E+00)( -0.1738E+01, -0.3996E-01)( -0.3338E-02, -0.1934E-03)( -0.1746E+01, -0.6388E+00)( ( -0.6548E+00, 0.1318E+00)( -0.4948E+00, -0.7766E-01)( -0.7955E+00, -0.6560E-01)( 0.1024E+01, -0.4036E+00)( -0.1758E+01, -0.4151E-01)( -0.3436E-02, -0.2159E-03)( -0.2028E+01, -0.5886E+00)( ( -0.5880E+00, 0.1318E+00)( -0.5342E+00, -0.9558E-01)( -0.8294E+00, -0.7274E-01)( 0.8442E+00, -0.3480E+00)( -0.1780E+01, -0.4327E-01)( -0.3551E-02, -0.2418E-03)( -0.2303E+01, -0.5599E+00)( ( -0.5194E+00, 0.1318E+00)( -0.5830E+00, -0.1220E+00)( -0.8681E+00, -0.8197E-01)( 0.6823E+00, -0.3042E+00)( -0.1803E+01, -0.4527E-01)( -0.3688E-02, -0.2689E-03)( -0.2575E+01, -0.5537E+00)( ( -0.4492E+00, 0.1318E+00)( -0.6437E+00, -0.1632E+00)( -0.9123E+00, -0.9431E-01)( 0.5359E+00, -0.2698E+00)( -0.1827E+01, -0.4759E-01)( -0.3856E-02, -0.2896E-03)( -0.2851E+01, -0.5752E+00)( ( -0.3779E+00, 0.1318E+00)( -0.7171E+00, -0.2318E+00)( -0.9628E+00, -0.1117E+00)( 0.4025E+00, -0.2433E+00)( -0.1853E+01, -0.5035E-01)( -0.4081E-02, -0.2845E-03)( -0.3135E+01, -0.6375E+00)( ( -0.3060E+00, 0.1318E+00)( -0.7921E+00, -0.3503E+00)( -0.1020E+01, -0.1378E+00)( 0.2805E+00, -0.2240E+00)( -0.1881E+01, -0.5382E-01)( -0.4468E-02, -0.2312E-03)( -0.3416E+01, -0.7661E+00)( ( -0.2339E+00, 0.1318E+00)( -0.8221E+00, -0.5309E+00)( -0.1078E+01, -0.1772E+00)( 0.1689E+00, -0.2119E+00)( -0.1909E+01, -0.5829E-01)( -0.5284E-02, -0.3086E-03)( -0.3645E+01, -0.9785E+00)( ( -0.1620E+00, 0.1318E+00)( -0.7685E+00, -0.7125E+00)( -0.1125E+01, -0.2262E+00)( 0.6936E-01, -0.2063E+00)( -0.1938E+01, -0.6344E-01)( -0.6375E-02, -0.1308E-02)( -0.3768E+01, -0.1210E+01)( ( -0.9077E-01, 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-0.6636E+00)( -0.4154E+00, -0.1854E+00)( -0.2135E+01, -0.8662E-01)( -0.5416E-02, -0.4621E-02)( -0.3769E+01, -0.1601E+01)( ( 0.2997E+00, 0.1318E+00)( 0.4305E+00, -0.4766E+00)( -0.1815E+01, -0.9283E+00)( -0.4884E+00, -0.1989E+00)( -0.2172E+01, -0.9381E-01)( -0.5774E-02, -0.6353E-02)( -0.4050E+01, -0.1704E+01)( ( 0.3550E+00, 0.1318E+00)( 0.3453E+00, -0.3804E+00)( -0.1800E+01, -0.1248E+01)( -0.5545E+00, -0.2196E+00)( -0.2207E+01, -0.1029E+00)( -0.5049E-02, -0.8625E-02)( -0.4221E+01, -0.1959E+01)( ( 0.4064E+00, 0.1318E+00)( 0.2762E+00, -0.3353E+00)( -0.1653E+01, -0.1533E+01)( -0.6111E+00, -0.2446E+00)( -0.2240E+01, -0.1131E+00)( -0.3008E-02, -0.1047E-01)( -0.4231E+01, -0.2236E+01)( ( 0.4539E+00, 0.1318E+00)( 0.2270E+00, -0.3165E+00)( -0.1430E+01, -0.1714E+01)( -0.6581E+00, -0.2707E+00)( -0.2270E+01, -0.1229E+00)( -0.4458E-03, -0.1109E-01)( -0.4132E+01, -0.2435E+01)( ( 0.4969E+00, 0.1318E+00)( 0.1939E+00, -0.3107E+00)( -0.1206E+01, -0.1784E+01)( -0.6964E+00, -0.2959E+00)( -0.2297E+01, -0.1316E+00)( 0.1672E-02, -0.1083E-01)( -0.4005E+01, -0.2533E+01)( ( 0.5354E+00, 0.1318E+00)( 0.1731E+00, -0.3122E+00)( -0.1030E+01, -0.1776E+01)( -0.7264E+00, -0.3187E+00)( -0.2322E+01, -0.1388E+00)( 0.3257E-02, -0.1042E-01)( -0.3902E+01, -0.2556E+01)( ( 0.5690E+00, 0.1318E+00)( 0.1629E+00, -0.3173E+00)( -0.9170E+00, -0.1732E+01)( -0.7492E+00, -0.3373E+00)( -0.2345E+01, -0.1448E+00)( 0.4676E-02, -0.1010E-01)( -0.3844E+01, -0.2541E+01)( ( 0.5976E+00, 0.1318E+00)( 0.1614E+00, -0.3226E+00)( -0.8603E+00, -0.1684E+01)( -0.7667E+00, -0.3507E+00)( -0.2365E+01, -0.1497E+00)( 0.6075E-02, -0.9727E-02)( -0.3825E+01, -0.2517E+01)( ( 0.6209E+00, 0.1318E+00)( 0.1655E+00, -0.3256E+00)( -0.8409E+00, -0.1651E+01)( -0.7804E+00, -0.3594E+00)( -0.2383E+01, -0.1537E+00)( 0.7361E-02, -0.9229E-02)( -0.3831E+01, -0.2499E+01)( ( 0.6389E+00, 0.1318E+00)( 0.1715E+00, -0.3258E+00)( -0.8405E+00, -0.1634E+01)( -0.7913E+00, -0.3644E+00)( -0.2396E+01, -0.1568E+00)( 0.8403E-02, -0.8666E-02)( -0.3848E+01, -0.2490E+01)( ( 0.6514E+00, 0.1318E+00)( 0.1768E+00, -0.3244E+00)( -0.8462E+00, -0.1629E+01)( -0.7995E+00, -0.3671E+00)( -0.2406E+01, -0.1590E+00)( 0.9132E-02, -0.8168E-02)( -0.3866E+01, -0.2488E+01)( ( 0.6584E+00, 0.1318E+00)( 0.1800E+00, -0.3229E+00)( -0.8510E+00, -0.1629E+01)( -0.8042E+00, -0.3683E+00)( -0.2412E+01, -0.1603E+00)( 0.9532E-02, -0.7849E-02)( -0.3878E+01, -0.2489E+01)( ( 0.6635E+00, 0.1318E+00)( 0.1823E+00, -0.3216E+00)( -0.8550E+00, -0.1631E+01)( -0.8079E+00, -0.3691E+00)( -0.2416E+01, -0.1612E+00)( 0.9816E-02, -0.7601E-02)( -0.3887E+01, -0.2491E+01)( ( 0.6771E+00, 0.1318E+00)( 0.1888E+00, -0.3166E+00)( -0.8675E+00, -0.1642E+01)( -0.8183E+00, -0.3710E+00)( -0.2427E+01, -0.1638E+00)( 0.1056E-01, -0.6853E-02)( -0.3914E+01, -0.2500E+01)( ( 0.6984E+00, 0.1318E+00)( 0.1980E+00, -0.3054E+00)( -0.8871E+00, -0.1678E+01)( -0.8368E+00, -0.3734E+00)( -0.2446E+01, -0.1681E+00)( 0.1158E-01, -0.5492E-02)( -0.3960E+01, -0.2530E+01)( ( 0.7223E+00, 0.1318E+00)( 0.2052E+00, -0.2887E+00)( -0.8993E+00, -0.1748E+01)( -0.8611E+00, -0.3766E+00)( -0.2467E+01, -0.1737E+00)( 0.1248E-01, -0.3740E-02)( -0.4010E+01, -0.2591E+01)( ( 0.7425E+00, 0.1318E+00)( 0.2079E+00, -0.2729E+00)( -0.8915E+00, -0.1829E+01)( -0.8844E+00, -0.3809E+00)( -0.2485E+01, -0.1790E+00)( 0.1301E-01, -0.2126E-02)( -0.4040E+01, -0.2664E+01)( ( 0.7574E+00, 0.1318E+00)( 0.2079E+00, -0.2611E+00)( -0.8702E+00, -0.1898E+01)( -0.9028E+00, -0.3854E+00)( -0.2499E+01, -0.1834E+00)( 0.1327E-01, -0.8957E-03)( -0.4051E+01, -0.2729E+01)( ( 0.7499E+00, 0.1224E+00)( 0.2159E+00, -0.2670E+00)( -0.9292E+00, -0.1875E+01)( -0.8961E+00, -0.3711E+00)( -0.2495E+01, -0.1723E+00)( 0.1395E-01, -0.1691E-02)( -0.4090E+01, -0.2687E+01)( ( 0.7499E+00, 0.1035E+00)( 0.2338E+00, -0.2664E+00)( -0.1044E+01, -0.1890E+01)( -0.9003E+00, -0.3456E+00)( -0.2500E+01, -0.1540E+00)( 0.1569E-01, -0.2052E-02)( -0.4195E+01, -0.2658E+01)( ( 0.7499E+00, 0.8470E-01)( 0.2560E+00, -0.2639E+00)( -0.1199E+01, -0.1887E+01)( -0.9029E+00, -0.3166E+00)( -0.2505E+01, -0.1349E+00)( 0.1765E-01, -0.2396E-02)( -0.4333E+01, -0.2604E+01)( ( 0.7499E+00, 0.6588E-01)( 0.2843E+00, -0.2571E+00)( -0.1410E+01, -0.1850E+01)( -0.9038E+00, -0.2823E+00)( -0.2510E+01, -0.1144E+00)( 0.1987E-01, -0.2630E-02)( -0.4520E+01, -0.2506E+01)( ( 0.7499E+00, 0.4706E-01)( 0.3209E+00, -0.2406E+00)( -0.1705E+01, -0.1751E+01)( -0.9032E+00, -0.2392E+00)( -0.2516E+01, -0.9197E-01)( 0.2243E-01, -0.2584E-02)( -0.4781E+01, -0.2325E+01)( ( 0.7499E+00, 0.2823E-01)( 0.3685E+00, -0.2030E+00)( -0.2119E+01, -0.1525E+01)( -0.9028E+00, -0.1813E+00)( -0.2521E+01, -0.6589E-01)( 0.2545E-01, -0.1996E-02)( -0.5149E+01, -0.1977E+01)( ( 0.7499E+00, 0.9412E-02)( 0.4269E+00, -0.1180E+00)( -0.2710E+01, -0.1098E+01)( -0.9096E+00, -0.9834E-01)( -0.2529E+01, -0.3388E-01)( 0.2891E-01, -0.2218E-03)( -0.5693E+01, -0.1348E+01)( #Sb51 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kk # I1 : 43 # ISPIN : 2 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( 0.3240E+00, 0.6572E-03)( 0.6008E+00, 0.9363E-03)( -0.7481E+01, 0.1571E+00)( 0.1611E+01, 0.7955E-03)( 0.2806E-02, 0.4449E-05)( -0.4942E+01, 0.1595E+00)( ( -0.1200E+01, 0.1703E-01)( 0.3240E+00, 0.3337E-02)( 0.6008E+00, 0.4755E-02)( -0.7407E+01, 0.7905E+00)( 0.1611E+01, 0.4040E-02)( 0.2807E-02, 0.2248E-04)( -0.4868E+01, 0.8027E+00)( ( -0.1200E+01, 0.3914E-01)( 0.3238E+00, 0.7665E-02)( 0.6006E+00, 0.1093E-01)( -0.7094E+01, 0.1745E+01)( 0.1611E+01, 0.9286E-02)( 0.2811E-02, 0.5060E-04)( -0.4556E+01, 0.1773E+01)( ( -0.1200E+01, 0.6588E-01)( 0.3234E+00, 0.1288E-01)( 0.6003E+00, 0.1838E-01)( -0.6475E+01, 0.2699E+01)( 0.1611E+01, 0.1562E-01)( 0.2819E-02, 0.8154E-04)( -0.3937E+01, 0.2746E+01)( ( -0.1200E+01, 0.9262E-01)( 0.3228E+00, 0.1806E-01)( 0.5999E+00, 0.2580E-01)( -0.5714E+01, 0.3385E+01)( 0.1611E+01, 0.2196E-01)( 0.2828E-02, 0.1084E-03)( -0.3178E+01, 0.3451E+01)( ( -0.1200E+01, 0.1147E+00)( 0.3221E+00, 0.2231E-01)( 0.5994E+00, 0.3193E-01)( -0.5061E+01, 0.3762E+01)( 0.1611E+01, 0.2719E-01)( 0.2836E-02, 0.1275E-03)( -0.2526E+01, 0.3843E+01)( ( -0.1200E+01, 0.1284E+00)( 0.3216E+00, 0.2492E-01)( 0.5990E+00, 0.3570E-01)( -0.4667E+01, 0.3921E+01)( 0.1610E+01, 0.3042E-01)( 0.2840E-02, 0.1382E-03)( -0.2133E+01, 0.4012E+01)( ( -0.1198E+01, 0.1318E+00)( 0.3218E+00, 0.2562E-01)( 0.5994E+00, 0.3668E-01)( -0.4558E+01, 0.3907E+01)( 0.1611E+01, 0.3124E-01)( 0.2843E-02, 0.1402E-03)( -0.2023E+01, 0.4000E+01)( ( -0.1191E+01, 0.1318E+00)( 0.3232E+00, 0.2588E-01)( 0.6013E+00, 0.3688E-01)( -0.4492E+01, 0.3720E+01)( 0.1612E+01, 0.3134E-01)( 0.2848E-02, 0.1382E-03)( -0.1953E+01, 0.3814E+01)( ( -0.1179E+01, 0.1318E+00)( 0.3256E+00, 0.2637E-01)( 0.6048E+00, 0.3725E-01)( -0.4367E+01, 0.3412E+01)( 0.1615E+01, 0.3152E-01)( 0.2857E-02, 0.1352E-03)( -0.1818E+01, 0.3507E+01)( ( -0.1161E+01, 0.1318E+00)( 0.3292E+00, 0.2709E-01)( 0.6099E+00, 0.3779E-01)( -0.4175E+01, 0.3025E+01)( 0.1620E+01, 0.3179E-01)( 0.2872E-02, 0.1317E-03)( -0.1614E+01, 0.3122E+01)( ( -0.1138E+01, 0.1318E+00)( 0.3339E+00, 0.2808E-01)( 0.6166E+00, 0.3853E-01)( -0.3922E+01, 0.2605E+01)( 0.1625E+01, 0.3214E-01)( 0.2891E-02, 0.1286E-03)( -0.1343E+01, 0.2704E+01)( ( -0.1109E+01, 0.1318E+00)( 0.3400E+00, 0.2938E-01)( 0.6250E+00, 0.3947E-01)( -0.3618E+01, 0.2192E+01)( 0.1632E+01, 0.3258E-01)( 0.2915E-02, 0.1266E-03)( -0.1017E+01, 0.2294E+01)( ( -0.1075E+01, 0.1318E+00)( 0.3475E+00, 0.3104E-01)( 0.6351E+00, 0.4065E-01)( -0.3282E+01, 0.1816E+01)( 0.1641E+01, 0.3311E-01)( 0.2944E-02, 0.1263E-03)( -0.6562E+00, 0.1921E+01)( ( -0.1037E+01, 0.1318E+00)( 0.3566E+00, 0.3313E-01)( 0.6470E+00, 0.4209E-01)( -0.2936E+01, 0.1489E+01)( 0.1650E+01, 0.3374E-01)( 0.2978E-02, 0.1280E-03)( -0.2789E+00, 0.1598E+01)( ( -0.9938E+00, 0.1318E+00)( 0.3675E+00, 0.3576E-01)( 0.6609E+00, 0.4385E-01)( -0.2595E+01, 0.1217E+01)( 0.1661E+01, 0.3447E-01)( 0.3018E-02, 0.1319E-03)( 0.9822E-01, 0.1331E+01)( ( -0.9464E+00, 0.1318E+00)( 0.3805E+00, 0.3907E-01)( 0.6769E+00, 0.4597E-01)( -0.2270E+01, 0.9947E+00)( 0.1674E+01, 0.3531E-01)( 0.3065E-02, 0.1383E-03)( 0.4641E+00, 0.1115E+01)( ( -0.8949E+00, 0.1318E+00)( 0.3960E+00, 0.4327E-01)( 0.6951E+00, 0.4852E-01)( -0.1969E+01, 0.8165E+00)( 0.1688E+01, 0.3627E-01)( 0.3119E-02, 0.1474E-03)( 0.8126E+00, 0.9447E+00)( ( -0.8397E+00, 0.1318E+00)( 0.4143E+00, 0.4865E-01)( 0.7157E+00, 0.5161E-01)( -0.1695E+01, 0.6747E+00)( 0.1703E+01, 0.3736E-01)( 0.3181E-02, 0.1594E-03)( 0.1142E+01, 0.8125E+00)( ( -0.7810E+00, 0.1318E+00)( 0.4363E+00, 0.5565E-01)( 0.7391E+00, 0.5535E-01)( -0.1447E+01, 0.5625E+00)( 0.1720E+01, 0.3858E-01)( 0.3254E-02, 0.1746E-03)( 0.1452E+01, 0.7123E+00)( ( -0.7193E+00, 0.1318E+00)( 0.4628E+00, 0.6496E-01)( 0.7656E+00, 0.5993E-01)( -0.1224E+01, 0.4738E+00)( 0.1738E+01, 0.3996E-01)( 0.3338E-02, 0.1934E-03)( 0.1746E+01, 0.6388E+00)( ( -0.6548E+00, 0.1318E+00)( 0.4948E+00, 0.7766E-01)( 0.7955E+00, 0.6560E-01)( -0.1024E+01, 0.4036E+00)( 0.1758E+01, 0.4151E-01)( 0.3436E-02, 0.2159E-03)( 0.2028E+01, 0.5886E+00)( ( -0.5880E+00, 0.1318E+00)( 0.5342E+00, 0.9558E-01)( 0.8294E+00, 0.7274E-01)( -0.8442E+00, 0.3480E+00)( 0.1780E+01, 0.4327E-01)( 0.3551E-02, 0.2418E-03)( 0.2303E+01, 0.5599E+00)( ( -0.5194E+00, 0.1318E+00)( 0.5830E+00, 0.1220E+00)( 0.8681E+00, 0.8197E-01)( -0.6823E+00, 0.3042E+00)( 0.1803E+01, 0.4527E-01)( 0.3688E-02, 0.2689E-03)( 0.2575E+01, 0.5537E+00)( ( -0.4492E+00, 0.1318E+00)( 0.6437E+00, 0.1632E+00)( 0.9123E+00, 0.9431E-01)( -0.5359E+00, 0.2698E+00)( 0.1827E+01, 0.4759E-01)( 0.3856E-02, 0.2896E-03)( 0.2851E+01, 0.5752E+00)( ( -0.3779E+00, 0.1318E+00)( 0.7171E+00, 0.2318E+00)( 0.9628E+00, 0.1117E+00)( -0.4025E+00, 0.2433E+00)( 0.1853E+01, 0.5035E-01)( 0.4081E-02, 0.2845E-03)( 0.3135E+01, 0.6375E+00)( ( -0.3060E+00, 0.1318E+00)( 0.7921E+00, 0.3503E+00)( 0.1020E+01, 0.1378E+00)( -0.2805E+00, 0.2240E+00)( 0.1881E+01, 0.5382E-01)( 0.4468E-02, 0.2312E-03)( 0.3416E+01, 0.7661E+00)( ( -0.2339E+00, 0.1318E+00)( 0.8221E+00, 0.5309E+00)( 0.1078E+01, 0.1772E+00)( -0.1689E+00, 0.2119E+00)( 0.1909E+01, 0.5829E-01)( 0.5284E-02, 0.3086E-03)( 0.3645E+01, 0.9785E+00)( ( -0.1620E+00, 0.1318E+00)( 0.7685E+00, 0.7125E+00)( 0.1125E+01, 0.2262E+00)( -0.6936E-01, 0.2063E+00)( 0.1938E+01, 0.6344E-01)( 0.6375E-02, 0.1308E-02)( 0.3768E+01, 0.1210E+01)( ( -0.9077E-01, 0.1318E+00)( 0.7048E+00, 0.8629E+00)( 0.1163E+01, 0.2622E+00)( 0.1683E-01, 0.2010E+00)( 0.1966E+01, 0.6755E-01)( 0.6268E-02, 0.3144E-02)( 0.3857E+01, 0.1397E+01)( ( -0.2059E-01, 0.1318E+00)( 0.6209E+00, 0.1104E+01)( 0.1224E+01, 0.2809E+00)( 0.9833E-01, 0.1910E+00)( 0.1997E+01, 0.7014E-01)( 0.5147E-02, 0.3936E-02)( 0.3945E+01, 0.1650E+01)( ( 0.4808E-01, 0.1318E+00)( 0.2759E+00, 0.1372E+01)( 0.1320E+01, 0.3158E+00)( 0.1803E+00, 0.1830E+00)( 0.2029E+01, 0.7328E-01)( 0.4467E-02, 0.4007E-02)( 0.3810E+01, 0.1948E+01)( ( 0.1148E+00, 0.1318E+00)( -0.2244E+00, 0.1292E+01)( 0.1438E+01, 0.3804E+00)( 0.2602E+00, 0.1790E+00)( 0.2063E+01, 0.7707E-01)( 0.4205E-02, 0.3824E-02)( 0.3541E+01, 0.1932E+01)( ( 0.1793E+00, 0.1318E+00)( -0.4822E+00, 0.9588E+00)( 0.1575E+01, 0.4874E+00)( 0.3387E+00, 0.1792E+00)( 0.2098E+01, 0.8126E-01)( 0.4658E-02, 0.3808E-02)( 0.3535E+01, 0.1710E+01)( ( 0.2410E+00, 0.1318E+00)( -0.5039E+00, 0.6610E+00)( 0.1717E+01, 0.6636E+00)( 0.4154E+00, 0.1854E+00)( 0.2135E+01, 0.8662E-01)( 0.5416E-02, 0.4621E-02)( 0.3769E+01, 0.1601E+01)( ( 0.2997E+00, 0.1318E+00)( -0.4305E+00, 0.4766E+00)( 0.1815E+01, 0.9283E+00)( 0.4884E+00, 0.1989E+00)( 0.2172E+01, 0.9381E-01)( 0.5774E-02, 0.6353E-02)( 0.4050E+01, 0.1704E+01)( ( 0.3550E+00, 0.1318E+00)( -0.3453E+00, 0.3804E+00)( 0.1800E+01, 0.1248E+01)( 0.5545E+00, 0.2196E+00)( 0.2207E+01, 0.1029E+00)( 0.5049E-02, 0.8625E-02)( 0.4221E+01, 0.1959E+01)( ( 0.4064E+00, 0.1318E+00)( -0.2762E+00, 0.3353E+00)( 0.1653E+01, 0.1533E+01)( 0.6111E+00, 0.2446E+00)( 0.2240E+01, 0.1131E+00)( 0.3008E-02, 0.1047E-01)( 0.4231E+01, 0.2236E+01)( ( 0.4539E+00, 0.1318E+00)( -0.2270E+00, 0.3165E+00)( 0.1430E+01, 0.1714E+01)( 0.6581E+00, 0.2707E+00)( 0.2270E+01, 0.1229E+00)( 0.4458E-03, 0.1109E-01)( 0.4132E+01, 0.2435E+01)( ( 0.4969E+00, 0.1318E+00)( -0.1939E+00, 0.3107E+00)( 0.1206E+01, 0.1784E+01)( 0.6964E+00, 0.2959E+00)( 0.2297E+01, 0.1316E+00)( -0.1672E-02, 0.1083E-01)( 0.4005E+01, 0.2533E+01)( ( 0.5354E+00, 0.1318E+00)( -0.1731E+00, 0.3122E+00)( 0.1030E+01, 0.1776E+01)( 0.7264E+00, 0.3187E+00)( 0.2322E+01, 0.1388E+00)( -0.3257E-02, 0.1042E-01)( 0.3902E+01, 0.2556E+01)( ( 0.5690E+00, 0.1318E+00)( -0.1629E+00, 0.3173E+00)( 0.9170E+00, 0.1732E+01)( 0.7492E+00, 0.3373E+00)( 0.2345E+01, 0.1448E+00)( -0.4676E-02, 0.1010E-01)( 0.3844E+01, 0.2541E+01)( ( 0.5976E+00, 0.1318E+00)( -0.1614E+00, 0.3226E+00)( 0.8603E+00, 0.1684E+01)( 0.7667E+00, 0.3507E+00)( 0.2365E+01, 0.1497E+00)( -0.6075E-02, 0.9727E-02)( 0.3825E+01, 0.2517E+01)( ( 0.6209E+00, 0.1318E+00)( -0.1655E+00, 0.3256E+00)( 0.8409E+00, 0.1651E+01)( 0.7804E+00, 0.3594E+00)( 0.2383E+01, 0.1537E+00)( -0.7361E-02, 0.9229E-02)( 0.3831E+01, 0.2499E+01)( ( 0.6389E+00, 0.1318E+00)( -0.1715E+00, 0.3258E+00)( 0.8405E+00, 0.1634E+01)( 0.7913E+00, 0.3644E+00)( 0.2396E+01, 0.1568E+00)( -0.8403E-02, 0.8666E-02)( 0.3848E+01, 0.2490E+01)( ( 0.6514E+00, 0.1318E+00)( -0.1768E+00, 0.3244E+00)( 0.8462E+00, 0.1629E+01)( 0.7995E+00, 0.3671E+00)( 0.2406E+01, 0.1590E+00)( -0.9132E-02, 0.8168E-02)( 0.3866E+01, 0.2488E+01)( ( 0.6584E+00, 0.1318E+00)( -0.1800E+00, 0.3229E+00)( 0.8510E+00, 0.1629E+01)( 0.8042E+00, 0.3683E+00)( 0.2412E+01, 0.1603E+00)( -0.9532E-02, 0.7849E-02)( 0.3878E+01, 0.2489E+01)( ( 0.6635E+00, 0.1318E+00)( -0.1823E+00, 0.3216E+00)( 0.8550E+00, 0.1631E+01)( 0.8079E+00, 0.3691E+00)( 0.2416E+01, 0.1612E+00)( -0.9816E-02, 0.7601E-02)( 0.3887E+01, 0.2491E+01)( ( 0.6771E+00, 0.1318E+00)( -0.1888E+00, 0.3166E+00)( 0.8675E+00, 0.1642E+01)( 0.8183E+00, 0.3710E+00)( 0.2427E+01, 0.1638E+00)( -0.1056E-01, 0.6853E-02)( 0.3914E+01, 0.2500E+01)( ( 0.6984E+00, 0.1318E+00)( -0.1980E+00, 0.3054E+00)( 0.8871E+00, 0.1678E+01)( 0.8368E+00, 0.3734E+00)( 0.2446E+01, 0.1681E+00)( -0.1158E-01, 0.5492E-02)( 0.3960E+01, 0.2530E+01)( ( 0.7223E+00, 0.1318E+00)( -0.2052E+00, 0.2887E+00)( 0.8993E+00, 0.1748E+01)( 0.8611E+00, 0.3766E+00)( 0.2467E+01, 0.1737E+00)( -0.1248E-01, 0.3740E-02)( 0.4010E+01, 0.2591E+01)( ( 0.7425E+00, 0.1318E+00)( -0.2079E+00, 0.2729E+00)( 0.8915E+00, 0.1829E+01)( 0.8844E+00, 0.3809E+00)( 0.2485E+01, 0.1790E+00)( -0.1301E-01, 0.2126E-02)( 0.4040E+01, 0.2664E+01)( ( 0.7574E+00, 0.1318E+00)( -0.2079E+00, 0.2611E+00)( 0.8702E+00, 0.1898E+01)( 0.9028E+00, 0.3854E+00)( 0.2499E+01, 0.1834E+00)( -0.1327E-01, 0.8957E-03)( 0.4051E+01, 0.2729E+01)( ( 0.7499E+00, 0.1224E+00)( -0.2159E+00, 0.2670E+00)( 0.9292E+00, 0.1875E+01)( 0.8961E+00, 0.3711E+00)( 0.2495E+01, 0.1723E+00)( -0.1395E-01, 0.1691E-02)( 0.4090E+01, 0.2687E+01)( ( 0.7499E+00, 0.1035E+00)( -0.2338E+00, 0.2664E+00)( 0.1044E+01, 0.1890E+01)( 0.9003E+00, 0.3456E+00)( 0.2500E+01, 0.1540E+00)( -0.1569E-01, 0.2052E-02)( 0.4195E+01, 0.2658E+01)( ( 0.7499E+00, 0.8470E-01)( -0.2560E+00, 0.2639E+00)( 0.1199E+01, 0.1887E+01)( 0.9029E+00, 0.3166E+00)( 0.2505E+01, 0.1349E+00)( -0.1765E-01, 0.2396E-02)( 0.4333E+01, 0.2604E+01)( ( 0.7499E+00, 0.6588E-01)( -0.2843E+00, 0.2571E+00)( 0.1410E+01, 0.1850E+01)( 0.9038E+00, 0.2823E+00)( 0.2510E+01, 0.1144E+00)( -0.1987E-01, 0.2630E-02)( 0.4520E+01, 0.2506E+01)( ( 0.7499E+00, 0.4706E-01)( -0.3209E+00, 0.2406E+00)( 0.1705E+01, 0.1751E+01)( 0.9032E+00, 0.2392E+00)( 0.2516E+01, 0.9197E-01)( -0.2243E-01, 0.2584E-02)( 0.4781E+01, 0.2325E+01)( ( 0.7499E+00, 0.2823E-01)( -0.3685E+00, 0.2030E+00)( 0.2119E+01, 0.1525E+01)( 0.9028E+00, 0.1813E+00)( 0.2521E+01, 0.6589E-01)( -0.2545E-01, 0.1996E-02)( 0.5149E+01, 0.1977E+01)( ( 0.7499E+00, 0.9412E-02)( -0.4269E+00, 0.1180E+00)( 0.2710E+01, 0.1098E+01)( 0.9096E+00, 0.9834E-01)( 0.2529E+01, 0.3388E-01)( -0.2891E-01, 0.2218E-03)( 0.5693E+01, 0.1348E+01)( #Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kk # I1 : 44 # ISPIN : 1 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( -0.3133E+00, -0.3382E-03)( -0.7285E+00, -0.6095E-03)( -0.9566E+00, -0.5834E-03)( -0.1084E+01, -0.4744E-03)( 0.7573E-02, 0.8735E-04)( -0.3075E+01, -0.1918E-02)( ( -0.1200E+01, 0.1703E-01)( -0.3133E+00, -0.1716E-02)( -0.7285E+00, -0.3092E-02)( -0.9566E+00, -0.2958E-02)( -0.1084E+01, -0.2406E-02)( 0.7590E-02, 0.4417E-03)( -0.3075E+01, -0.9730E-02)( ( -0.1200E+01, 0.3914E-01)( -0.3133E+00, -0.3929E-02)( -0.7286E+00, -0.7070E-02)( -0.9567E+00, -0.6759E-02)( -0.1084E+01, -0.5494E-02)( 0.7664E-02, 0.9964E-03)( -0.3075E+01, -0.2226E-01)( ( -0.1200E+01, 0.6588E-01)( -0.3133E+00, -0.6560E-02)( -0.7287E+00, -0.1178E-01)( -0.9570E+00, -0.1124E-01)( -0.1084E+01, -0.9124E-02)( 0.7809E-02, 0.1614E-02)( -0.3075E+01, -0.3708E-01)( ( -0.1200E+01, 0.9262E-01)( -0.3133E+00, -0.9132E-02)( -0.7288E+00, -0.1634E-01)( -0.9572E+00, -0.1556E-01)( -0.1084E+01, -0.1262E-01)( 0.7982E-02, 0.2160E-02)( -0.3076E+01, -0.5149E-01)( ( -0.1200E+01, 0.1147E+00)( -0.3132E+00, -0.1121E-01)( -0.7288E+00, -0.2001E-01)( -0.9574E+00, -0.1902E-01)( -0.1085E+01, -0.1541E-01)( 0.8127E-02, 0.2560E-02)( -0.3076E+01, -0.6309E-01)( ( -0.1200E+01, 0.1284E+00)( -0.3131E+00, -0.1248E-01)( -0.7288E+00, -0.2224E-01)( -0.9575E+00, -0.2111E-01)( -0.1085E+01, -0.1710E-01)( 0.8212E-02, 0.2786E-02)( -0.3076E+01, -0.7015E-01)( ( -0.1198E+01, 0.1318E+00)( -0.3133E+00, -0.1280E-01)( -0.7291E+00, -0.2279E-01)( -0.9577E+00, -0.2161E-01)( -0.1085E+01, -0.1749E-01)( 0.8257E-02, 0.2830E-02)( -0.3077E+01, -0.7187E-01)( ( -0.1191E+01, 0.1318E+00)( -0.3139E+00, -0.1285E-01)( -0.7302E+00, -0.2281E-01)( -0.9588E+00, -0.2159E-01)( -0.1086E+01, -0.1744E-01)( 0.8369E-02, 0.2791E-02)( -0.3080E+01, -0.7190E-01)( ( -0.1179E+01, 0.1318E+00)( -0.3151E+00, -0.1294E-01)( -0.7323E+00, -0.2288E-01)( -0.9607E+00, -0.2156E-01)( -0.1087E+01, -0.1737E-01)( 0.8572E-02, 0.2730E-02)( -0.3087E+01, -0.7201E-01)( ( -0.1161E+01, 0.1318E+00)( -0.3168E+00, -0.1308E-01)( -0.7352E+00, -0.2300E-01)( -0.9635E+00, -0.2155E-01)( -0.1090E+01, -0.1729E-01)( 0.8870E-02, 0.2659E-02)( -0.3096E+01, -0.7226E-01)( ( -0.1138E+01, 0.1318E+00)( -0.3191E+00, -0.1330E-01)( -0.7392E+00, -0.2321E-01)( -0.9672E+00, -0.2159E-01)( -0.1093E+01, -0.1724E-01)( 0.9263E-02, 0.2592E-02)( -0.3109E+01, -0.7276E-01)( ( -0.1109E+01, 0.1318E+00)( -0.3219E+00, -0.1361E-01)( -0.7441E+00, -0.2355E-01)( -0.9717E+00, -0.2172E-01)( -0.1096E+01, -0.1723E-01)( 0.9753E-02, 0.2542E-02)( -0.3124E+01, -0.7357E-01)( ( -0.1075E+01, 0.1318E+00)( -0.3253E+00, -0.1402E-01)( -0.7500E+00, -0.2404E-01)( -0.9772E+00, -0.2195E-01)( -0.1101E+01, -0.1728E-01)( 0.1034E-01, 0.2521E-02)( -0.3143E+01, -0.7477E-01)( ( -0.1037E+01, 0.1318E+00)( -0.3294E+00, -0.1456E-01)( -0.7570E+00, -0.2470E-01)( -0.9835E+00, -0.2230E-01)( -0.1105E+01, -0.1741E-01)( 0.1102E-01, 0.2537E-02)( -0.3164E+01, -0.7644E-01)( ( -0.9938E+00, 0.1318E+00)( -0.3342E+00, -0.1525E-01)( -0.7651E+00, -0.2556E-01)( -0.9908E+00, -0.2279E-01)( -0.1111E+01, -0.1762E-01)( 0.1181E-01, 0.2598E-02)( -0.3189E+01, -0.7862E-01)( ( -0.9464E+00, 0.1318E+00)( -0.3397E+00, -0.1611E-01)( -0.7743E+00, -0.2666E-01)( -0.9990E+00, -0.2342E-01)( -0.1117E+01, -0.1791E-01)( 0.1272E-01, 0.2711E-02)( -0.3218E+01, -0.8140E-01)( ( -0.8949E+00, 0.1318E+00)( -0.3461E+00, -0.1719E-01)( -0.7848E+00, -0.2803E-01)( -0.1008E+01, -0.2423E-01)( -0.1124E+01, -0.1829E-01)( 0.1376E-01, 0.2887E-02)( -0.3250E+01, -0.8485E-01)( ( -0.8397E+00, 0.1318E+00)( -0.3534E+00, -0.1855E-01)( -0.7967E+00, -0.2974E-01)( -0.1018E+01, -0.2521E-01)( -0.1132E+01, -0.1877E-01)( 0.1497E-01, 0.3139E-02)( -0.3286E+01, -0.8913E-01)( ( -0.7810E+00, 0.1318E+00)( -0.3618E+00, -0.2026E-01)( -0.8101E+00, -0.3186E-01)( -0.1030E+01, -0.2642E-01)( -0.1141E+01, -0.1934E-01)( 0.1637E-01, 0.3489E-02)( -0.3326E+01, -0.9440E-01)( ( -0.7193E+00, 0.1318E+00)( -0.3714E+00, -0.2246E-01)( 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-0.9890E+00, -0.3733E+00)( -0.1358E+01, -0.2766E+00)( -0.1467E+01, -0.1215E+00)( -0.8789E-01, 0.7405E-01)( -0.4338E+01, -0.9241E+00)( ( 0.7499E+00, 0.2823E-01)( -0.4375E+00, -0.1864E+00)( -0.1001E+01, -0.3021E+00)( -0.1361E+01, -0.2235E+00)( -0.1472E+01, -0.1007E+00)( -0.1029E+00, 0.5807E-01)( -0.4373E+01, -0.7545E+00)( ( 0.7499E+00, 0.9412E-02)( -0.4623E+00, -0.1321E+00)( -0.1037E+01, -0.1825E+00)( -0.1375E+01, -0.1329E+00)( -0.1478E+01, -0.6367E-01)( -0.1207E+00, 0.2443E-01)( -0.4473E+01, -0.4868E+00)( #Vac0 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kk # I1 : 44 # ISPIN : 2 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( 0.3133E+00, 0.3382E-03)( 0.7285E+00, 0.6095E-03)( 0.9566E+00, 0.5834E-03)( 0.1084E+01, 0.4744E-03)( -0.7573E-02, -0.8735E-04)( 0.3075E+01, 0.1918E-02)( ( -0.1200E+01, 0.1703E-01)( 0.3133E+00, 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0.1318E+00)( 0.4369E+00, 0.3127E+00)( 0.9945E+00, 0.4746E+00)( 0.1354E+01, 0.3466E+00)( 0.1450E+01, 0.1550E+00)( 0.5093E-01, -0.8214E-01)( 0.4286E+01, 0.1207E+01)( ( 0.7574E+00, 0.1318E+00)( 0.4453E+00, 0.3138E+00)( 0.1001E+01, 0.4727E+00)( 0.1358E+01, 0.3483E+00)( 0.1453E+01, 0.1578E+00)( 0.5293E-01, -0.7895E-01)( 0.4310E+01, 0.1214E+01)( ( 0.7499E+00, 0.1224E+00)( 0.4415E+00, 0.3075E+00)( 0.9962E+00, 0.4692E+00)( 0.1357E+01, 0.3445E+00)( 0.1453E+01, 0.1540E+00)( 0.5416E-01, -0.8170E-01)( 0.4302E+01, 0.1194E+01)( ( 0.7499E+00, 0.1035E+00)( 0.4415E+00, 0.2942E+00)( 0.9931E+00, 0.4579E+00)( 0.1358E+01, 0.3369E+00)( 0.1457E+01, 0.1488E+00)( 0.5948E-01, -0.8338E-01)( 0.4309E+01, 0.1154E+01)( ( 0.7499E+00, 0.8470E-01)( 0.4401E+00, 0.2774E+00)( 0.9898E+00, 0.4411E+00)( 0.1359E+01, 0.3254E+00)( 0.1460E+01, 0.1425E+00)( 0.6652E-01, -0.8360E-01)( 0.4315E+01, 0.1103E+01)( ( 0.7499E+00, 0.6588E-01)( 0.4375E+00, 0.2558E+00)( 0.9875E+00, 0.4152E+00)( 0.1358E+01, 0.3071E+00)( 0.1464E+01, 0.1340E+00)( 0.7581E-01, -0.8119E-01)( 0.4323E+01, 0.1031E+01)( ( 0.7499E+00, 0.4706E-01)( 0.4352E+00, 0.2269E+00)( 0.9890E+00, 0.3733E+00)( 0.1358E+01, 0.2766E+00)( 0.1467E+01, 0.1215E+00)( 0.8789E-01, -0.7405E-01)( 0.4338E+01, 0.9241E+00)( ( 0.7499E+00, 0.2823E-01)( 0.4375E+00, 0.1864E+00)( 0.1001E+01, 0.3021E+00)( 0.1361E+01, 0.2235E+00)( 0.1472E+01, 0.1007E+00)( 0.1029E+00, -0.5807E-01)( 0.4373E+01, 0.7545E+00)( ( 0.7499E+00, 0.9412E-02)( 0.4623E+00, 0.1321E+00)( 0.1037E+01, 0.1825E+00)( 0.1375E+01, 0.1329E+00)( 0.1478E+01, 0.6367E-01)( 0.1207E+00, -0.2443E-01)( 0.4473E+01, 0.4868E+00)( #Te52 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kk # I1 : 45 # ISPIN : 1 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( -0.3486E+00, -0.7808E-03)( -0.6319E+00, -0.9481E-03)( 0.1210E+01, -0.1031E-01)( -0.1598E+01, -0.8110E-03)( -0.1343E-01, -0.1648E-04)( -0.1382E+01, -0.1286E-01)( ( -0.1200E+01, 0.1703E-01)( -0.3485E+00, -0.3965E-02)( -0.6319E+00, -0.4814E-02)( 0.1209E+01, -0.5232E-01)( -0.1598E+01, -0.4118E-02)( -0.1343E-01, -0.8341E-04)( -0.1383E+01, -0.6530E-01)( ( -0.1200E+01, 0.3914E-01)( -0.3483E+00, -0.9103E-02)( -0.6318E+00, -0.1106E-01)( 0.1204E+01, -0.1200E+00)( -0.1598E+01, -0.9463E-02)( -0.1344E-01, -0.1891E-03)( -0.1387E+01, -0.1498E+00)( ( -0.1200E+01, 0.6588E-01)( -0.3478E+00, -0.1528E-01)( -0.6315E+00, -0.1859E-01)( 0.1193E+01, -0.2010E+00)( -0.1598E+01, -0.1592E-01)( -0.1345E-01, -0.3092E-03)( -0.1397E+01, -0.2511E+00)( ( -0.1200E+01, 0.9262E-01)( -0.3470E+00, -0.2140E-01)( -0.6310E+00, -0.2608E-01)( 0.1177E+01, -0.2804E+00)( -0.1598E+01, -0.2235E-01)( -0.1346E-01, -0.4192E-03)( -0.1412E+01, -0.3507E+00)( ( -0.1200E+01, 0.1147E+00)( -0.3462E+00, -0.2641E-01)( -0.6305E+00, -0.3225E-01)( 0.1160E+01, -0.3446E+00)( -0.1597E+01, -0.2767E-01)( -0.1347E-01, -0.5026E-03)( -0.1428E+01, -0.4314E+00)( ( 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-0.1749E+00)( -0.1564E+00, -0.2406E+01)( -0.1052E+01, -0.3089E+00)( -0.2433E+01, -0.1479E+00)( 0.1979E-01, -0.1259E-01)( -0.3483E+01, -0.3050E+01)( ( 0.6984E+00, 0.1318E+00)( 0.1294E+00, -0.1751E+00)( -0.1840E-01, -0.2294E+01)( -0.1077E+01, -0.3251E+00)( -0.2452E+01, -0.1521E+00)( 0.1833E-01, -0.1189E-01)( -0.3400E+01, -0.2958E+01)( ( 0.7223E+00, 0.1318E+00)( 0.1214E+00, -0.1771E+00)( 0.8790E-01, -0.2149E+01)( -0.1104E+01, -0.3462E+00)( -0.2474E+01, -0.1574E+00)( 0.1743E-01, -0.1195E-01)( -0.3352E+01, -0.2842E+01)( ( 0.7425E+00, 0.1318E+00)( 0.1169E+00, -0.1796E+00)( 0.1371E+00, -0.2028E+01)( -0.1126E+01, -0.3666E+00)( -0.2494E+01, -0.1624E+00)( 0.1751E-01, -0.1232E-01)( -0.3348E+01, -0.2748E+01)( ( 0.7574E+00, 0.1318E+00)( 0.1150E+00, -0.1814E+00)( 0.1525E+00, -0.1947E+01)( -0.1141E+01, -0.3828E+00)( -0.2508E+01, -0.1665E+00)( 0.1809E-01, -0.1257E-01)( -0.3363E+01, -0.2690E+01)( ( 0.7499E+00, 0.1224E+00)( 0.1144E+00, -0.1793E+00)( 0.2012E+00, -0.1994E+01)( -0.1144E+01, -0.3650E+00)( -0.2503E+01, -0.1551E+00)( 0.1749E-01, -0.1285E-01)( -0.3314E+01, -0.2706E+01)( ( 0.7499E+00, 0.1035E+00)( 0.1095E+00, -0.1773E+00)( 0.3328E+00, -0.1992E+01)( -0.1167E+01, -0.3447E+00)( -0.2508E+01, -0.1363E+00)( 0.1629E-01, -0.1381E-01)( -0.3216E+01, -0.2664E+01)( ( 0.7499E+00, 0.8470E-01)( 0.1008E+00, -0.1754E+00)( 0.5023E+00, -0.1957E+01)( -0.1193E+01, -0.3221E+00)( -0.2513E+01, -0.1167E+00)( 0.1383E-01, -0.1506E-01)( -0.3088E+01, -0.2586E+01)( ( 0.7499E+00, 0.6588E-01)( 0.8621E-01, -0.1731E+00)( 0.7202E+00, -0.1866E+01)( -0.1224E+01, -0.2957E+00)( -0.2517E+01, -0.9617E-01)( 0.9584E-02, -0.1667E-01)( -0.2925E+01, -0.2448E+01)( ( 0.7499E+00, 0.4706E-01)( 0.6233E-01, -0.1689E+00)( 0.9950E+00, -0.1679E+01)( -0.1264E+01, -0.2624E+00)( -0.2520E+01, -0.7423E-01)( 0.2910E-02, -0.1871E-01)( -0.2724E+01, -0.2203E+01)( ( 0.7499E+00, 0.2823E-01)( 0.2275E-01, -0.1584E+00)( 0.1322E+01, -0.1323E+01)( -0.1315E+01, -0.2158E+00)( -0.2524E+01, -0.4985E-01)( -0.6993E-02, -0.2105E-01)( -0.2501E+01, -0.1768E+01)( ( 0.7499E+00, 0.9412E-02)( -0.5116E-01, -0.1334E+00)( 0.1649E+01, -0.6558E+00)( -0.1389E+01, -0.1543E+00)( -0.2527E+01, -0.2089E-01)( -0.2254E-01, -0.2504E-01)( -0.2341E+01, -0.9894E+00)( #Te52 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kk # I1 : 45 # ISPIN : 2 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( 0.3486E+00, 0.7808E-03)( 0.6319E+00, 0.9481E-03)( -0.1210E+01, 0.1031E-01)( 0.1598E+01, 0.8110E-03)( 0.1343E-01, 0.1648E-04)( 0.1382E+01, 0.1286E-01)( ( -0.1200E+01, 0.1703E-01)( 0.3485E+00, 0.3965E-02)( 0.6319E+00, 0.4814E-02)( -0.1209E+01, 0.5232E-01)( 0.1598E+01, 0.4118E-02)( 0.1343E-01, 0.8341E-04)( 0.1383E+01, 0.6530E-01)( ( -0.1200E+01, 0.3914E-01)( 0.3483E+00, 0.9103E-02)( 0.6318E+00, 0.1106E-01)( -0.1204E+01, 0.1200E+00)( 0.1598E+01, 0.9463E-02)( 0.1344E-01, 0.1891E-03)( 0.1387E+01, 0.1498E+00)( ( -0.1200E+01, 0.6588E-01)( 0.3478E+00, 0.1528E-01)( 0.6315E+00, 0.1859E-01)( -0.1193E+01, 0.2010E+00)( 0.1598E+01, 0.1592E-01)( 0.1345E-01, 0.3092E-03)( 0.1397E+01, 0.2511E+00)( ( -0.1200E+01, 0.9262E-01)( 0.3470E+00, 0.2140E-01)( 0.6310E+00, 0.2608E-01)( -0.1177E+01, 0.2804E+00)( 0.1598E+01, 0.2235E-01)( 0.1346E-01, 0.4192E-03)( 0.1412E+01, 0.3507E+00)( ( -0.1200E+01, 0.1147E+00)( 0.3462E+00, 0.2641E-01)( 0.6305E+00, 0.3225E-01)( -0.1160E+01, 0.3446E+00)( 0.1597E+01, 0.2767E-01)( 0.1347E-01, 0.5026E-03)( 0.1428E+01, 0.4314E+00)( ( -0.1200E+01, 0.1284E+00)( 0.3456E+00, 0.2948E-01)( 0.6301E+00, 0.3604E-01)( -0.1148E+01, 0.3835E+00)( 0.1597E+01, 0.3095E-01)( 0.1347E-01, 0.5512E-03)( 0.1439E+01, 0.4805E+00)( ( -0.1198E+01, 0.1318E+00)( 0.3458E+00, 0.3031E-01)( 0.6305E+00, 0.3702E-01)( -0.1140E+01, 0.3913E+00)( 0.1598E+01, 0.3177E-01)( 0.1348E-01, 0.5626E-03)( 0.1448E+01, 0.4910E+00)( ( -0.1191E+01, 0.1318E+00)( 0.3474E+00, 0.3065E-01)( 0.6324E+00, 0.3723E-01)( -0.1120E+01, 0.3847E+00)( 0.1599E+01, 0.3187E-01)( 0.1350E-01, 0.5624E-03)( 0.1472E+01, 0.4850E+00)( ( -0.1179E+01, 0.1318E+00)( 0.3502E+00, 0.3127E-01)( 0.6360E+00, 0.3761E-01)( -0.1087E+01, 0.3733E+00)( 0.1602E+01, 0.3204E-01)( 0.1355E-01, 0.5631E-03)( 0.1516E+01, 0.4748E+00)( ( -0.1161E+01, 0.1318E+00)( 0.3544E+00, 0.3220E-01)( 0.6411E+00, 0.3818E-01)( -0.1039E+01, 0.3578E+00)( 0.1607E+01, 0.3229E-01)( 0.1362E-01, 0.5667E-03)( 0.1577E+01, 0.4611E+00)( ( -0.1138E+01, 0.1318E+00)( 0.3601E+00, 0.3348E-01)( 0.6478E+00, 0.3895E-01)( -0.9808E+00, 0.3393E+00)( 0.1612E+01, 0.3263E-01)( 0.1371E-01, 0.5754E-03)( 0.1653E+01, 0.4449E+00)( ( -0.1109E+01, 0.1318E+00)( 0.3673E+00, 0.3516E-01)( 0.6563E+00, 0.3994E-01)( -0.9130E+00, 0.3187E+00)( 0.1620E+01, 0.3305E-01)( 0.1382E-01, 0.5914E-03)( 0.1744E+01, 0.4274E+00)( ( -0.1075E+01, 0.1318E+00)( 0.3763E+00, 0.3734E-01)( 0.6665E+00, 0.4118E-01)( -0.8380E+00, 0.2970E+00)( 0.1628E+01, 0.3357E-01)( 0.1396E-01, 0.6170E-03)( 0.1847E+01, 0.4097E+00)( ( -0.1037E+01, 0.1318E+00)( 0.3872E+00, 0.4010E-01)( 0.6786E+00, 0.4271E-01)( -0.7580E+00, 0.2752E+00)( 0.1638E+01, 0.3419E-01)( 0.1414E-01, 0.6541E-03)( 0.1960E+01, 0.3928E+00)( ( -0.9938E+00, 0.1318E+00)( 0.4003E+00, 0.4362E-01)( 0.6927E+00, 0.4456E-01)( -0.6748E+00, 0.2539E+00)( 0.1649E+01, 0.3491E-01)( 0.1435E-01, 0.7050E-03)( 0.2082E+01, 0.3777E+00)( ( -0.9464E+00, 0.1318E+00)( 0.4162E+00, 0.4810E-01)( 0.7090E+00, 0.4679E-01)( -0.5901E+00, 0.2336E+00)( 0.1662E+01, 0.3574E-01)( 0.1460E-01, 0.7725E-03)( 0.2211E+01, 0.3650E+00)( ( -0.8949E+00, 0.1318E+00)( 0.4351E+00, 0.5384E-01)( 0.7275E+00, 0.4947E-01)( -0.5052E+00, 0.2148E+00)( 0.1676E+01, 0.3668E-01)( 0.1491E-01, 0.8605E-03)( 0.2348E+01, 0.3556E+00)( ( -0.8397E+00, 0.1318E+00)( 0.4580E+00, 0.6130E-01)( 0.7486E+00, 0.5268E-01)( -0.4212E+00, 0.1976E+00)( 0.1692E+01, 0.3775E-01)( 0.1527E-01, 0.9743E-03)( 0.2492E+01, 0.3503E+00)( ( -0.7810E+00, 0.1318E+00)( 0.4856E+00, 0.7116E-01)( 0.7725E+00, 0.5655E-01)( -0.3388E+00, 0.1822E+00)( 0.1709E+01, 0.3894E-01)( 0.1572E-01, 0.1122E-02)( 0.2644E+01, 0.3499E+00)( ( -0.7193E+00, 0.1318E+00)( 0.5192E+00, 0.8449E-01)( 0.7996E+00, 0.6122E-01)( -0.2584E+00, 0.1685E+00)( 0.1727E+01, 0.4028E-01)( 0.1625E-01, 0.1317E-02)( 0.2804E+01, 0.3558E+00)( ( -0.6548E+00, 0.1318E+00)( 0.5607E+00, 0.1030E+00)( 0.8302E+00, 0.6691E-01)( -0.1805E+00, 0.1567E+00)( 0.1747E+01, 0.4177E-01)( 0.1691E-01, 0.1579E-02)( 0.2974E+01, 0.3700E+00)( ( -0.5880E+00, 0.1318E+00)( 0.6125E+00, 0.1297E+00)( 0.8650E+00, 0.7391E-01)( -0.1051E+00, 0.1465E+00)( 0.1769E+01, 0.4343E-01)( 0.1771E-01, 0.1942E-02)( 0.3159E+01, 0.3955E+00)( ( -0.5194E+00, 0.1318E+00)( 0.6779E+00, 0.1699E+00)( 0.9045E+00, 0.8264E-01)( -0.3224E-01, 0.1380E+00)( 0.1792E+01, 0.4527E-01)( 0.1871E-01, 0.2465E-02)( 0.3360E+01, 0.4383E+00)( ( -0.4492E+00, 0.1318E+00)( 0.7611E+00, 0.2340E+00)( 0.9496E+00, 0.9374E-01)( 0.3827E-01, 0.1311E+00)( 0.1816E+01, 0.4733E-01)( 0.1996E-01, 0.3261E-02)( 0.3585E+01, 0.5094E+00)( ( -0.3779E+00, 0.1318E+00)( 0.8645E+00, 0.3428E+00)( 0.1001E+01, 0.1083E+00)( 0.1066E+00, 0.1258E+00)( 0.1842E+01, 0.4963E-01)( 0.2149E-01, 0.4553E-02)( 0.3836E+01, 0.6311E+00)( ( -0.3060E+00, 0.1318E+00)( 0.9759E+00, 0.5377E+00)( 0.1060E+01, 0.1279E+00)( 0.1729E+00, 0.1222E+00)( 0.1870E+01, 0.5224E-01)( 0.2313E-01, 0.6751E-02)( 0.4102E+01, 0.8468E+00)( ( -0.2339E+00, 0.1318E+00)( 0.1026E+01, 0.8744E+00)( 0.1127E+01, 0.1549E+00)( 0.2374E+00, 0.1205E+00)( 0.1899E+01, 0.5524E-01)( 0.2411E-01, 0.1018E-01)( 0.4313E+01, 0.1215E+01)( ( -0.1620E+00, 0.1318E+00)( 0.8438E+00, 0.1341E+01)( 0.1201E+01, 0.1903E+00)( 0.2998E+00, 0.1207E+00)( 0.1929E+01, 0.5868E-01)( 0.2349E-01, 0.1408E-01)( 0.4297E+01, 0.1725E+01)( ( -0.9077E-01, 0.1318E+00)( 0.2507E+00, 0.1643E+01)( 0.1285E+01, 0.2360E+00)( 0.3601E+00, 0.1227E+00)( 0.1960E+01, 0.6260E-01)( 0.2144E-01, 0.1725E-01)( 0.3877E+01, 0.2081E+01)( ( -0.2059E-01, 0.1318E+00)( -0.3423E+00, 0.1383E+01)( 0.1378E+01, 0.3009E+00)( 0.4184E+00, 0.1265E+00)( 0.1993E+01, 0.6723E-01)( 0.1920E-01, 0.1919E-01)( 0.3466E+01, 0.1896E+01)( ( 0.4808E-01, 0.1318E+00)( -0.5145E+00, 0.9927E+00)( 0.1467E+01, 0.3838E+00)( 0.4732E+00, 0.1317E+00)( 0.2025E+01, 0.7218E-01)( 0.1662E-01, 0.2099E-01)( 0.3467E+01, 0.1601E+01)( ( 0.1148E+00, 0.1318E+00)( -0.5335E+00, 0.7436E+00)( 0.1564E+01, 0.4669E+00)( 0.5260E+00, 0.1344E+00)( 0.2058E+01, 0.7619E-01)( 0.1376E-01, 0.2047E-01)( 0.3628E+01, 0.1442E+01)( ( 0.1793E+00, 0.1318E+00)( -0.5199E+00, 0.5555E+00)( 0.1701E+01, 0.5776E+00)( 0.5818E+00, 0.1369E+00)( 0.2092E+01, 0.7977E-01)( 0.1429E-01, 0.1913E-01)( 0.3869E+01, 0.1369E+01)( ( 0.2410E+00, 0.1318E+00)( -0.4671E+00, 0.4076E+00)( 0.1857E+01, 0.7668E+00)( 0.6397E+00, 0.1434E+00)( 0.2128E+01, 0.8416E-01)( 0.1703E-01, 0.2091E-01)( 0.4175E+01, 0.1423E+01)( ( 0.2997E+00, 0.1318E+00)( -0.3938E+00, 0.3131E+00)( 0.1972E+01, 0.1058E+01)( 0.6968E+00, 0.1554E+00)( 0.2164E+01, 0.8989E-01)( 0.1864E-01, 0.2675E-01)( 0.4458E+01, 0.1643E+01)( ( 0.3550E+00, 0.1318E+00)( -0.3267E+00, 0.2625E+00)( 0.1973E+01, 0.1409E+01)( 0.7501E+00, 0.1728E+00)( 0.2199E+01, 0.9682E-01)( 0.1584E-01, 0.3503E-01)( 0.4611E+01, 0.1977E+01)( ( 0.4064E+00, 0.1318E+00)( -0.2763E+00, 0.2373E+00)( 0.1851E+01, 0.1735E+01)( 0.7968E+00, 0.1932E+00)( 0.2233E+01, 0.1044E+00)( 0.7582E-02, 0.4153E-01)( 0.4612E+01, 0.2312E+01)( ( 0.4539E+00, 0.1318E+00)( -0.2417E+00, 0.2234E+00)( 0.1664E+01, 0.1986E+01)( 0.8368E+00, 0.2128E+00)( 0.2264E+01, 0.1118E+00)( -0.3042E-02, 0.4291E-01)( 0.4521E+01, 0.2577E+01)( ( 0.4969E+00, 0.1318E+00)( -0.2183E+00, 0.2130E+00)( 0.1463E+01, 0.2173E+01)( 0.8721E+00, 0.2296E+00)( 0.2294E+01, 0.1185E+00)( -0.1219E-01, 0.3978E-01)( 0.4398E+01, 0.2774E+01)( ( 0.5354E+00, 0.1318E+00)( -0.2011E+00, 0.2033E+00)( 0.1260E+01, 0.2322E+01)( 0.9047E+00, 0.2434E+00)( 0.2321E+01, 0.1244E+00)( -0.1851E-01, 0.3452E-01)( 0.4266E+01, 0.2928E+01)( ( 0.5690E+00, 0.1318E+00)( -0.1869E+00, 0.1944E+00)( 0.1047E+01, 0.2438E+01)( 0.9354E+00, 0.2554E+00)( 0.2346E+01, 0.1295E+00)( -0.2219E-01, 0.2870E-01)( 0.4119E+01, 0.3046E+01)( ( 0.5976E+00, 0.1318E+00)( -0.1746E+00, 0.1870E+00)( 0.8305E+00, 0.2509E+01)( 0.9636E+00, 0.2665E+00)( 0.2367E+01, 0.1341E+00)( -0.2362E-01, 0.2331E-01)( 0.3963E+01, 0.3120E+01)( ( 0.6209E+00, 0.1318E+00)( -0.1640E+00, 0.1817E+00)( 0.6323E+00, 0.2533E+01)( 0.9881E+00, 0.2767E+00)( 0.2386E+01, 0.1379E+00)( -0.2349E-01, 0.1910E-01)( 0.3819E+01, 0.3149E+01)( ( 0.6389E+00, 0.1318E+00)( -0.1556E+00, 0.1785E+00)( 0.4731E+00, 0.2523E+01)( 0.1008E+01, 0.2857E+00)( 0.2401E+01, 0.1409E+00)( -0.2265E-01, 0.1632E-01)( 0.3703E+01, 0.3144E+01)( ( 0.6514E+00, 0.1318E+00)( -0.1498E+00, 0.1768E+00)( 0.3635E+00, 0.2499E+01)( 0.1022E+01, 0.2926E+00)( 0.2411E+01, 0.1431E+00)( -0.2181E-01, 0.1474E-01)( 0.3625E+01, 0.3126E+01)( ( 0.6584E+00, 0.1318E+00)( -0.1465E+00, 0.1760E+00)( 0.3041E+00, 0.2479E+01)( 0.1030E+01, 0.2967E+00)( 0.2417E+01, 0.1444E+00)( -0.2127E-01, 0.1401E-01)( 0.3583E+01, 0.3110E+01)( ( 0.6635E+00, 0.1318E+00)( -0.1442E+00, 0.1756E+00)( 0.2625E+00, 0.2462E+01)( 0.1036E+01, 0.2999E+00)( 0.2421E+01, 0.1453E+00)( -0.2087E-01, 0.1355E-01)( 0.3555E+01, 0.3096E+01)( ( 0.6771E+00, 0.1318E+00)( -0.1381E+00, 0.1749E+00)( 0.1564E+00, 0.2406E+01)( 0.1052E+01, 0.3089E+00)( 0.2433E+01, 0.1479E+00)( -0.1979E-01, 0.1259E-01)( 0.3483E+01, 0.3050E+01)( ( 0.6984E+00, 0.1318E+00)( -0.1294E+00, 0.1751E+00)( 0.1840E-01, 0.2294E+01)( 0.1077E+01, 0.3251E+00)( 0.2452E+01, 0.1521E+00)( -0.1833E-01, 0.1189E-01)( 0.3400E+01, 0.2958E+01)( ( 0.7223E+00, 0.1318E+00)( -0.1214E+00, 0.1771E+00)( -0.8790E-01, 0.2149E+01)( 0.1104E+01, 0.3462E+00)( 0.2474E+01, 0.1574E+00)( -0.1743E-01, 0.1195E-01)( 0.3352E+01, 0.2842E+01)( ( 0.7425E+00, 0.1318E+00)( -0.1169E+00, 0.1796E+00)( -0.1371E+00, 0.2028E+01)( 0.1126E+01, 0.3666E+00)( 0.2494E+01, 0.1624E+00)( -0.1751E-01, 0.1232E-01)( 0.3348E+01, 0.2748E+01)( ( 0.7574E+00, 0.1318E+00)( -0.1150E+00, 0.1814E+00)( -0.1525E+00, 0.1947E+01)( 0.1141E+01, 0.3828E+00)( 0.2508E+01, 0.1665E+00)( -0.1809E-01, 0.1257E-01)( 0.3363E+01, 0.2690E+01)( ( 0.7499E+00, 0.1224E+00)( -0.1144E+00, 0.1793E+00)( -0.2012E+00, 0.1994E+01)( 0.1144E+01, 0.3650E+00)( 0.2503E+01, 0.1551E+00)( -0.1749E-01, 0.1285E-01)( 0.3314E+01, 0.2706E+01)( ( 0.7499E+00, 0.1035E+00)( -0.1095E+00, 0.1773E+00)( -0.3328E+00, 0.1992E+01)( 0.1167E+01, 0.3447E+00)( 0.2508E+01, 0.1363E+00)( -0.1629E-01, 0.1381E-01)( 0.3216E+01, 0.2664E+01)( ( 0.7499E+00, 0.8470E-01)( -0.1008E+00, 0.1754E+00)( -0.5023E+00, 0.1957E+01)( 0.1193E+01, 0.3221E+00)( 0.2513E+01, 0.1167E+00)( -0.1383E-01, 0.1506E-01)( 0.3088E+01, 0.2586E+01)( ( 0.7499E+00, 0.6588E-01)( -0.8621E-01, 0.1731E+00)( -0.7202E+00, 0.1866E+01)( 0.1224E+01, 0.2957E+00)( 0.2517E+01, 0.9617E-01)( -0.9584E-02, 0.1667E-01)( 0.2925E+01, 0.2448E+01)( ( 0.7499E+00, 0.4706E-01)( -0.6233E-01, 0.1689E+00)( -0.9950E+00, 0.1679E+01)( 0.1264E+01, 0.2624E+00)( 0.2520E+01, 0.7423E-01)( -0.2910E-02, 0.1871E-01)( 0.2724E+01, 0.2203E+01)( ( 0.7499E+00, 0.2823E-01)( -0.2275E-01, 0.1584E+00)( -0.1322E+01, 0.1323E+01)( 0.1315E+01, 0.2158E+00)( 0.2524E+01, 0.4985E-01)( 0.6993E-02, 0.2105E-01)( 0.2501E+01, 0.1768E+01)( ( 0.7499E+00, 0.9412E-02)( 0.5116E-01, 0.1334E+00)( -0.1649E+01, 0.6558E+00)( 0.1389E+01, 0.1543E+00)( 0.2527E+01, 0.2089E-01)( 0.2254E-01, 0.2504E-01)( 0.2341E+01, 0.9894E+00)( #Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kk # I1 : 46 # ISPIN : 1 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( -0.3133E+00, -0.3380E-03)( -0.7285E+00, -0.6092E-03)( -0.9566E+00, -0.5830E-03)( -0.1084E+01, -0.4740E-03)( 0.7579E-02, 0.8712E-04)( -0.3075E+01, -0.1917E-02)( ( -0.1200E+01, 0.1703E-01)( -0.3133E+00, -0.1715E-02)( -0.7285E+00, -0.3090E-02)( -0.9566E+00, -0.2956E-02)( -0.1084E+01, -0.2404E-02)( 0.7596E-02, 0.4405E-03)( -0.3075E+01, -0.9725E-02)( ( -0.1200E+01, 0.3914E-01)( -0.3133E+00, -0.3928E-02)( -0.7286E+00, -0.7067E-02)( -0.9568E+00, -0.6755E-02)( -0.1084E+01, 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-0.3255E+00)( -0.1460E+01, -0.1426E+00)( -0.6653E-01, 0.8365E-01)( -0.4315E+01, -0.1103E+01)( ( 0.7499E+00, 0.6588E-01)( -0.4375E+00, -0.2555E+00)( -0.9873E+00, -0.4156E+00)( -0.1359E+01, -0.3072E+00)( -0.1464E+01, -0.1341E+00)( -0.7581E-01, 0.8126E-01)( -0.4323E+01, -0.1031E+01)( ( 0.7499E+00, 0.4706E-01)( -0.4351E+00, -0.2263E+00)( -0.9887E+00, -0.3740E+00)( -0.1359E+01, -0.2767E+00)( -0.1467E+01, -0.1217E+00)( -0.8787E-01, 0.7415E-01)( -0.4338E+01, -0.9245E+00)( ( 0.7499E+00, 0.2823E-01)( -0.4372E+00, -0.1851E+00)( -0.1000E+01, -0.3037E+00)( -0.1362E+01, -0.2235E+00)( -0.1472E+01, -0.1012E+00)( -0.1028E+00, 0.5827E-01)( -0.4374E+01, -0.7552E+00)( ( 0.7499E+00, 0.9412E-02)( -0.4588E+00, -0.1315E+00)( -0.1042E+01, -0.1836E+00)( -0.1375E+01, -0.1335E+00)( -0.1480E+01, -0.6375E-01)( -0.1199E+00, 0.2453E-01)( -0.4476E+01, -0.4877E+00)( #Vac0 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kk # I1 : 46 # ISPIN : 2 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( 0.3133E+00, 0.3380E-03)( 0.7285E+00, 0.6092E-03)( 0.9566E+00, 0.5830E-03)( 0.1084E+01, 0.4740E-03)( -0.7579E-02, -0.8712E-04)( 0.3075E+01, 0.1917E-02)( ( -0.1200E+01, 0.1703E-01)( 0.3133E+00, 0.1715E-02)( 0.7285E+00, 0.3090E-02)( 0.9566E+00, 0.2956E-02)( 0.1084E+01, 0.2404E-02)( -0.7596E-02, -0.4405E-03)( 0.3075E+01, 0.9725E-02)( ( -0.1200E+01, 0.3914E-01)( 0.3133E+00, 0.3928E-02)( 0.7286E+00, 0.7067E-02)( 0.9568E+00, 0.6755E-02)( 0.1084E+01, 0.5490E-02)( -0.7669E-02, -0.9940E-03)( 0.3075E+01, 0.2224E-01)( ( -0.1200E+01, 0.6588E-01)( 0.3133E+00, 0.6559E-02)( 0.7287E+00, 0.1177E-01)( 0.9570E+00, 0.1123E-01)( 0.1084E+01, 0.9119E-02)( -0.7813E-02, -0.1610E-02)( 0.3075E+01, 0.3707E-01)( ( -0.1200E+01, 0.9262E-01)( 0.3133E+00, 0.9130E-02)( 0.7288E+00, 0.1634E-01)( 0.9572E+00, 0.1555E-01)( 0.1084E+01, 0.1261E-01)( -0.7985E-02, -0.2156E-02)( 0.3076E+01, 0.5147E-01)( ( -0.1200E+01, 0.1147E+00)( 0.3132E+00, 0.1121E-01)( 0.7289E+00, 0.2001E-01)( 0.9574E+00, 0.1901E-01)( 0.1085E+01, 0.1540E-01)( -0.8129E-02, -0.2556E-02)( 0.3076E+01, 0.6308E-01)( ( -0.1200E+01, 0.1284E+00)( 0.3131E+00, 0.1248E-01)( 0.7288E+00, 0.2224E-01)( 0.9575E+00, 0.2111E-01)( 0.1085E+01, 0.1709E-01)( -0.8213E-02, -0.2782E-02)( 0.3076E+01, 0.7013E-01)( ( -0.1198E+01, 0.1318E+00)( 0.3133E+00, 0.1280E-01)( 0.7291E+00, 0.2279E-01)( 0.9577E+00, 0.2161E-01)( 0.1085E+01, 0.1749E-01)( -0.8259E-02, -0.2826E-02)( 0.3077E+01, 0.7185E-01)( ( -0.1191E+01, 0.1318E+00)( 0.3139E+00, 0.1284E-01)( 0.7302E+00, 0.2281E-01)( 0.9588E+00, 0.2158E-01)( 0.1086E+01, 0.1744E-01)( -0.8370E-02, -0.2788E-02)( 0.3080E+01, 0.7189E-01)( ( -0.1179E+01, 0.1318E+00)( 0.3151E+00, 0.1294E-01)( 0.7323E+00, 0.2287E-01)( 0.9607E+00, 0.2155E-01)( 0.1087E+01, 0.1736E-01)( -0.8573E-02, -0.2727E-02)( 0.3087E+01, 0.7200E-01)( ( -0.1161E+01, 0.1318E+00)( 0.3168E+00, 0.1308E-01)( 0.7353E+00, 0.2300E-01)( 0.9635E+00, 0.2155E-01)( 0.1090E+01, 0.1729E-01)( -0.8871E-02, -0.2656E-02)( 0.3096E+01, 0.7226E-01)( ( -0.1138E+01, 0.1318E+00)( 0.3191E+00, 0.1330E-01)( 0.7392E+00, 0.2321E-01)( 0.9672E+00, 0.2159E-01)( 0.1093E+01, 0.1723E-01)( -0.9264E-02, -0.2589E-02)( 0.3109E+01, 0.7275E-01)( ( -0.1109E+01, 0.1318E+00)( 0.3219E+00, 0.1361E-01)( 0.7441E+00, 0.2355E-01)( 0.9717E+00, 0.2172E-01)( 0.1096E+01, 0.1723E-01)( -0.9754E-02, -0.2540E-02)( 0.3124E+01, 0.7356E-01)( ( -0.1075E+01, 0.1318E+00)( 0.3253E+00, 0.1402E-01)( 0.7501E+00, 0.2404E-01)( 0.9772E+00, 0.2195E-01)( 0.1101E+01, 0.1728E-01)( -0.1034E-01, -0.2519E-02)( 0.3143E+01, 0.7477E-01)( ( -0.1037E+01, 0.1318E+00)( 0.3294E+00, 0.1456E-01)( 0.7570E+00, 0.2470E-01)( 0.9835E+00, 0.2230E-01)( 0.1105E+01, 0.1741E-01)( -0.1102E-01, -0.2536E-02)( 0.3164E+01, 0.7644E-01)( ( -0.9938E+00, 0.1318E+00)( 0.3342E+00, 0.1525E-01)( 0.7651E+00, 0.2556E-01)( 0.9908E+00, 0.2279E-01)( 0.1111E+01, 0.1762E-01)( -0.1182E-01, -0.2597E-02)( 0.3189E+01, 0.7862E-01)( ( -0.9464E+00, 0.1318E+00)( 0.3397E+00, 0.1611E-01)( 0.7743E+00, 0.2666E-01)( 0.9990E+00, 0.2343E-01)( 0.1117E+01, 0.1791E-01)( -0.1272E-01, -0.2711E-02)( 0.3218E+01, 0.8140E-01)( ( -0.8949E+00, 0.1318E+00)( 0.3461E+00, 0.1719E-01)( 0.7849E+00, 0.2804E-01)( 0.1008E+01, 0.2423E-01)( 0.1124E+01, 0.1829E-01)( -0.1377E-01, -0.2886E-02)( 0.3250E+01, 0.8486E-01)( ( -0.8397E+00, 0.1318E+00)( 0.3534E+00, 0.1855E-01)( 0.7967E+00, 0.2974E-01)( 0.1018E+01, 0.2522E-01)( 0.1132E+01, 0.1877E-01)( -0.1497E-01, -0.3139E-02)( 0.3286E+01, 0.8913E-01)( ( -0.7810E+00, 0.1318E+00)( 0.3618E+00, 0.2026E-01)( 0.8102E+00, 0.3187E-01)( 0.1030E+01, 0.2642E-01)( 0.1141E+01, 0.1934E-01)( -0.1637E-01, -0.3489E-02)( 0.3326E+01, 0.9441E-01)( ( -0.7193E+00, 0.1318E+00)( 0.3714E+00, 0.2247E-01)( 0.8253E+00, 0.3453E-01)( 0.1042E+01, 0.2790E-01)( 0.1150E+01, 0.2004E-01)( -0.1801E-01, -0.3971E-02)( 0.3371E+01, 0.1010E+00)( ( -0.6548E+00, 0.1318E+00)( 0.3825E+00, 0.2537E-01)( 0.8425E+00, 0.3794E-01)( 0.1056E+01, 0.2971E-01)( 0.1160E+01, 0.2088E-01)( -0.1997E-01, -0.4639E-02)( 0.3421E+01, 0.1093E+00)( ( -0.5880E+00, 0.1318E+00)( 0.3955E+00, 0.2934E-01)( 0.8620E+00, 0.4241E-01)( 0.1072E+01, 0.3196E-01)( 0.1170E+01, 0.2189E-01)( -0.2233E-01, -0.5584E-02)( 0.3477E+01, 0.1200E+00)( ( -0.5194E+00, 0.1318E+00)( 0.4107E+00, 0.3503E-01)( 0.8843E+00, 0.4847E-01)( 0.1088E+01, 0.3485E-01)( 0.1182E+01, 0.2313E-01)( -0.2521E-01, -0.6963E-02)( 0.3540E+01, 0.1345E+00)( ( -0.4492E+00, 0.1318E+00)( 0.4285E+00, 0.4370E-01)( 0.9100E+00, 0.5715E-01)( 0.1107E+01, 0.3866E-01)( 0.1194E+01, 0.2472E-01)( -0.2878E-01, -0.9068E-02)( 0.3611E+01, 0.1552E+00)( ( -0.3779E+00, 0.1318E+00)( 0.4489E+00, 0.5796E-01)( 0.9395E+00, 0.7040E-01)( 0.1128E+01, 0.4399E-01)( 0.1208E+01, 0.2687E-01)( -0.3322E-01, -0.1247E-01)( 0.3691E+01, 0.1867E+00)( ( -0.3060E+00, 0.1318E+00)( 0.4688E+00, 0.8237E-01)( 0.9724E+00, 0.9211E-01)( 0.1151E+01, 0.5197E-01)( 0.1222E+01, 0.2996E-01)( -0.3848E-01, -0.1836E-01)( 0.3776E+01, 0.2380E+00)( ( -0.2339E+00, 0.1318E+00)( 0.4768E+00, 0.1184E+00)( 0.1003E+01, 0.1282E+00)( 0.1176E+01, 0.6467E-01)( 0.1237E+01, 0.3463E-01)( -0.4332E-01, -0.2893E-01)( 0.3849E+01, 0.3169E+00)( ( -0.1620E+00, 0.1318E+00)( 0.4624E+00, 0.1500E+00)( 0.1017E+01, 0.1790E+00)( 0.1198E+01, 0.8413E-01)( 0.1250E+01, 0.4103E-01)( -0.4232E-01, -0.4604E-01)( 0.3885E+01, 0.4081E+00)( ( -0.9077E-01, 0.1318E+00)( 0.4386E+00, 0.1558E+00)( 0.9983E+00, 0.2207E+00)( 0.1211E+01, 0.1055E+00)( 0.1261E+01, 0.4679E-01)( -0.2650E-01, -0.6121E-01)( 0.3882E+01, 0.4675E+00)( ( -0.2059E-01, 0.1318E+00)( 0.4360E+00, 0.1404E+00)( 0.9776E+00, 0.2243E+00)( 0.1220E+01, 0.1197E+00)( 0.1273E+01, 0.4916E-01)( -0.7549E-02, -0.5863E-01)( 0.3899E+01, 0.4750E+00)( ( 0.4808E-01, 0.1318E+00)( 0.4557E+00, 0.1332E+00)( 0.9801E+00, 0.2173E+00)( 0.1229E+01, 0.1329E+00)( 0.1287E+01, 0.5169E-01)( 0.9903E-04, -0.5082E-01)( 0.3952E+01, 0.4842E+00)( ( 0.1148E+00, 0.1318E+00)( 0.4833E+00, 0.1372E+00)( 0.9977E+00, 0.2067E+00)( 0.1236E+01, 0.1371E+00)( 0.1301E+01, 0.5483E-01)( 0.3787E-02, -0.4448E-01)( 0.4021E+01, 0.4913E+00)( ( 0.1793E+00, 0.1318E+00)( 0.5187E+00, 0.1546E+00)( 0.1038E+01, 0.2032E+00)( 0.1254E+01, 0.1333E+00)( 0.1316E+01, 0.5715E-01)( 0.4072E-02, -0.3778E-01)( 0.4131E+01, 0.5104E+00)( ( 0.2410E+00, 0.1318E+00)( 0.5534E+00, 0.1950E+00)( 0.1092E+01, 0.2230E+00)( 0.1286E+01, 0.1365E+00)( 0.1333E+01, 0.5985E-01)( -0.3006E-04, -0.3282E-01)( 0.4265E+01, 0.5815E+00)( ( 0.2997E+00, 0.1318E+00)( 0.5670E+00, 0.2580E+00)( 0.1143E+01, 0.2718E+00)( 0.1322E+01, 0.1535E+00)( 0.1352E+01, 0.6564E-01)( -0.6746E-02, -0.3197E-01)( 0.4377E+01, 0.7170E+00)( ( 0.3550E+00, 0.1318E+00)( 0.5439E+00, 0.3196E+00)( 0.1171E+01, 0.3445E+00)( 0.1351E+01, 0.1815E+00)( 0.1370E+01, 0.7511E-01)( -0.1362E-01, -0.3552E-01)( 0.4423E+01, 0.8852E+00)( ( 0.4064E+00, 0.1318E+00)( 0.5003E+00, 0.3527E+00)( 0.1163E+01, 0.4198E+00)( 0.1371E+01, 0.2146E+00)( 0.1385E+01, 0.8643E-01)( -0.1891E-01, -0.4279E-01)( 0.4401E+01, 0.1031E+01)( ( 0.4539E+00, 0.1318E+00)( 0.4618E+00, 0.3593E+00)( 0.1130E+01, 0.4743E+00)( 0.1381E+01, 0.2479E+00)( 0.1397E+01, 0.9747E-01)( -0.2144E-01, -0.5263E-01)( 0.4348E+01, 0.1126E+01)( ( 0.4969E+00, 0.1318E+00)( 0.4375E+00, 0.3538E+00)( 0.1092E+01, 0.5038E+00)( 0.1383E+01, 0.2774E+00)( 0.1406E+01, 0.1074E+00)( -0.2071E-01, -0.6367E-01)( 0.4299E+01, 0.1179E+01)( ( 0.5354E+00, 0.1318E+00)( 0.4246E+00, 0.3466E+00)( 0.1060E+01, 0.5164E+00)( 0.1381E+01, 0.3017E+00)( 0.1414E+01, 0.1163E+00)( -0.1672E-01, -0.7465E-01)( 0.4263E+01, 0.1206E+01)( ( 0.5690E+00, 0.1318E+00)( 0.4179E+00, 0.3412E+00)( 0.1036E+01, 0.5204E+00)( 0.1375E+01, 0.3203E+00)( 0.1420E+01, 0.1241E+00)( -0.9826E-02, -0.8430E-01)( 0.4239E+01, 0.1222E+01)( ( 0.5976E+00, 0.1318E+00)( 0.4139E+00, 0.3370E+00)( 0.1018E+01, 0.5201E+00)( 0.1368E+01, 0.3331E+00)( 0.1425E+01, 0.1307E+00)( -0.1037E-02, -0.9144E-01)( 0.4224E+01, 0.1229E+01)( ( 0.6209E+00, 0.1318E+00)( 0.4117E+00, 0.3334E+00)( 0.1005E+01, 0.5171E+00)( 0.1361E+01, 0.3409E+00)( 0.1429E+01, 0.1356E+00)( 0.8013E-02, -0.9560E-01)( 0.4214E+01, 0.1231E+01)( ( 0.6389E+00, 0.1318E+00)( 0.4108E+00, 0.3300E+00)( 0.9958E+00, 0.5129E+00)( 0.1356E+01, 0.3448E+00)( 0.1431E+01, 0.1391E+00)( 0.1577E-01, -0.9730E-01)( 0.4210E+01, 0.1230E+01)( ( 0.6514E+00, 0.1318E+00)( 0.4108E+00, 0.3275E+00)( 0.9908E+00, 0.5089E+00)( 0.1353E+01, 0.3465E+00)( 0.1433E+01, 0.1413E+00)( 0.2134E-01, -0.9757E-01)( 0.4209E+01, 0.1227E+01)( ( 0.6584E+00, 0.1318E+00)( 0.4111E+00, 0.3259E+00)( 0.9884E+00, 0.5063E+00)( 0.1351E+01, 0.3471E+00)( 0.1434E+01, 0.1425E+00)( 0.2442E-01, -0.9738E-01)( 0.4209E+01, 0.1224E+01)( ( 0.6635E+00, 0.1318E+00)( 0.4115E+00, 0.3248E+00)( 0.9870E+00, 0.5043E+00)( 0.1350E+01, 0.3473E+00)( 0.1435E+01, 0.1433E+00)( 0.2662E-01, -0.9710E-01)( 0.4210E+01, 0.1223E+01)( ( 0.6771E+00, 0.1318E+00)( 0.4132E+00, 0.3217E+00)( 0.9841E+00, 0.4985E+00)( 0.1348E+01, 0.3475E+00)( 0.1437E+01, 0.1453E+00)( 0.3236E-01, -0.9574E-01)( 0.4215E+01, 0.1217E+01)( ( 0.6984E+00, 0.1318E+00)( 0.4181E+00, 0.3171E+00)( 0.9834E+00, 0.4891E+00)( 0.1347E+01, 0.3468E+00)( 0.1440E+01, 0.1483E+00)( 0.4023E-01, -0.9217E-01)( 0.4229E+01, 0.1209E+01)( ( 0.7223E+00, 0.1318E+00)( 0.4269E+00, 0.3135E+00)( 0.9876E+00, 0.4799E+00)( 0.1350E+01, 0.3460E+00)( 0.1445E+01, 0.1518E+00)( 0.4699E-01, -0.8688E-01)( 0.4257E+01, 0.1204E+01)( ( 0.7425E+00, 0.1318E+00)( 0.4369E+00, 0.3127E+00)( 0.9945E+00, 0.4747E+00)( 0.1354E+01, 0.3467E+00)( 0.1450E+01, 0.1551E+00)( 0.5094E-01, -0.8217E-01)( 0.4286E+01, 0.1207E+01)( ( 0.7574E+00, 0.1318E+00)( 0.4453E+00, 0.3138E+00)( 0.1001E+01, 0.4728E+00)( 0.1358E+01, 0.3484E+00)( 0.1453E+01, 0.1579E+00)( 0.5294E-01, -0.7898E-01)( 0.4311E+01, 0.1214E+01)( ( 0.7499E+00, 0.1224E+00)( 0.4414E+00, 0.3074E+00)( 0.9962E+00, 0.4693E+00)( 0.1357E+01, 0.3445E+00)( 0.1453E+01, 0.1541E+00)( 0.5418E-01, -0.8173E-01)( 0.4302E+01, 0.1194E+01)( ( 0.7499E+00, 0.1035E+00)( 0.4414E+00, 0.2941E+00)( 0.9931E+00, 0.4581E+00)( 0.1358E+01, 0.3370E+00)( 0.1457E+01, 0.1489E+00)( 0.5949E-01, -0.8342E-01)( 0.4309E+01, 0.1155E+01)( ( 0.7499E+00, 0.8470E-01)( 0.4400E+00, 0.2773E+00)( 0.9897E+00, 0.4414E+00)( 0.1359E+01, 0.3255E+00)( 0.1460E+01, 0.1426E+00)( 0.6653E-01, -0.8365E-01)( 0.4315E+01, 0.1103E+01)( ( 0.7499E+00, 0.6588E-01)( 0.4375E+00, 0.2555E+00)( 0.9873E+00, 0.4156E+00)( 0.1359E+01, 0.3072E+00)( 0.1464E+01, 0.1341E+00)( 0.7581E-01, -0.8126E-01)( 0.4323E+01, 0.1031E+01)( ( 0.7499E+00, 0.4706E-01)( 0.4351E+00, 0.2263E+00)( 0.9887E+00, 0.3740E+00)( 0.1359E+01, 0.2767E+00)( 0.1467E+01, 0.1217E+00)( 0.8787E-01, -0.7415E-01)( 0.4338E+01, 0.9245E+00)( ( 0.7499E+00, 0.2823E-01)( 0.4372E+00, 0.1851E+00)( 0.1000E+01, 0.3037E+00)( 0.1362E+01, 0.2235E+00)( 0.1472E+01, 0.1012E+00)( 0.1028E+00, -0.5827E-01)( 0.4374E+01, 0.7552E+00)( ( 0.7499E+00, 0.9412E-02)( 0.4588E+00, 0.1315E+00)( 0.1042E+01, 0.1836E+00)( 0.1375E+01, 0.1335E+00)( 0.1480E+01, 0.6375E-01)( 0.1199E+00, -0.2453E-01)( 0.4476E+01, 0.4877E+00)( #Sb51 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kk # I1 : 47 # ISPIN : 1 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( -0.3241E+00, -0.6576E-03)( -0.6009E+00, -0.9365E-03)( 0.7459E+01, -0.1563E+00)( -0.1611E+01, -0.7956E-03)( -0.2802E-02, -0.4430E-05)( 0.4920E+01, -0.1587E+00)( ( -0.1200E+01, 0.1703E-01)( -0.3240E+00, -0.3339E-02)( -0.6009E+00, -0.4756E-02)( 0.7386E+01, -0.7864E+00)( -0.1611E+01, -0.4041E-02)( -0.2803E-02, -0.2239E-04)( 0.4847E+01, -0.7985E+00)( ( -0.1200E+01, 0.3914E-01)( -0.3239E+00, -0.7670E-02)( -0.6008E+00, -0.1093E-01)( 0.7076E+01, -0.1737E+01)( -0.1611E+01, -0.9288E-02)( -0.2807E-02, -0.5040E-04)( 0.4537E+01, -0.1765E+01)( ( -0.1200E+01, 0.6588E-01)( -0.3235E+00, -0.1289E-01)( -0.6005E+00, -0.1838E-01)( 0.6460E+01, -0.2686E+01)( -0.1611E+01, -0.1563E-01)( -0.2815E-02, -0.8124E-04)( 0.3923E+01, -0.2733E+01)( ( -0.1200E+01, 0.9262E-01)( -0.3228E+00, -0.1807E-01)( -0.6000E+00, -0.2581E-01)( 0.5705E+01, -0.3372E+01)( -0.1611E+01, -0.2196E-01)( -0.2825E-02, -0.1080E-03)( 0.3168E+01, -0.3437E+01)( ( -0.1200E+01, 0.1147E+00)( -0.3222E+00, -0.2232E-01)( -0.5995E+00, -0.3194E-01)( 0.5055E+01, -0.3748E+01)( -0.1611E+01, -0.2719E-01)( -0.2832E-02, -0.1271E-03)( 0.2519E+01, -0.3830E+01)( ( -0.1200E+01, 0.1284E+00)( -0.3217E+00, -0.2493E-01)( -0.5991E+00, -0.3571E-01)( 0.4663E+01, -0.3908E+01)( -0.1610E+01, -0.3043E-01)( -0.2837E-02, -0.1378E-03)( 0.2128E+01, -0.3999E+01)( ( -0.1198E+01, 0.1318E+00)( -0.3219E+00, -0.2563E-01)( -0.5995E+00, -0.3669E-01)( 0.4554E+01, -0.3894E+01)( -0.1611E+01, -0.3124E-01)( -0.2839E-02, -0.1398E-03)( 0.2019E+01, -0.3988E+01)( ( -0.1191E+01, 0.1318E+00)( -0.3232E+00, -0.2590E-01)( -0.6014E+00, -0.3689E-01)( 0.4488E+01, -0.3708E+01)( -0.1612E+01, -0.3134E-01)( -0.2844E-02, -0.1379E-03)( 0.1948E+01, -0.3802E+01)( ( -0.1179E+01, 0.1318E+00)( -0.3257E+00, -0.2638E-01)( -0.6049E+00, -0.3726E-01)( 0.4362E+01, -0.3401E+01)( -0.1615E+01, -0.3153E-01)( -0.2854E-02, -0.1348E-03)( 0.1813E+01, -0.3496E+01)( ( -0.1161E+01, 0.1318E+00)( -0.3292E+00, -0.2711E-01)( -0.6100E+00, -0.3780E-01)( 0.4170E+01, -0.3015E+01)( -0.1620E+01, -0.3179E-01)( -0.2868E-02, -0.1314E-03)( 0.1608E+01, -0.3112E+01)( ( -0.1138E+01, 0.1318E+00)( -0.3340E+00, -0.2810E-01)( -0.6167E+00, -0.3854E-01)( 0.3916E+01, -0.2597E+01)( -0.1625E+01, -0.3214E-01)( -0.2887E-02, -0.1283E-03)( 0.1337E+01, -0.2696E+01)( ( -0.1109E+01, 0.1318E+00)( -0.3401E+00, -0.2940E-01)( -0.6251E+00, -0.3948E-01)( 0.3613E+01, -0.2186E+01)( -0.1632E+01, -0.3258E-01)( -0.2911E-02, -0.1264E-03)( 0.1012E+01, -0.2288E+01)( ( -0.1075E+01, 0.1318E+00)( -0.3476E+00, -0.3106E-01)( -0.6352E+00, -0.4066E-01)( 0.3278E+01, -0.1811E+01)( -0.1641E+01, -0.3311E-01)( -0.2940E-02, -0.1260E-03)( 0.6514E+00, -0.1916E+01)( ( -0.1037E+01, 0.1318E+00)( -0.3567E+00, -0.3315E-01)( -0.6471E+00, -0.4211E-01)( 0.2932E+01, -0.1486E+01)( -0.1650E+01, -0.3374E-01)( -0.2974E-02, -0.1277E-03)( 0.2746E+00, -0.1595E+01)( ( -0.9938E+00, 0.1318E+00)( -0.3676E+00, -0.3578E-01)( -0.6610E+00, -0.4386E-01)( 0.2591E+01, -0.1214E+01)( -0.1662E+01, -0.3447E-01)( -0.3015E-02, -0.1317E-03)( -0.1020E+00, -0.1328E+01)( ( -0.9464E+00, 0.1318E+00)( -0.3806E+00, -0.3910E-01)( -0.6770E+00, -0.4598E-01)( 0.2267E+01, -0.9928E+00)( -0.1674E+01, -0.3532E-01)( -0.3061E-02, -0.1381E-03)( -0.4674E+00, -0.1113E+01)( ( -0.8949E+00, 0.1318E+00)( -0.3961E+00, -0.4330E-01)( -0.6952E+00, -0.4854E-01)( 0.1967E+01, -0.8151E+00)( -0.1688E+01, -0.3628E-01)( -0.3115E-02, -0.1472E-03)( -0.8155E+00, -0.9433E+00)( ( -0.8397E+00, 0.1318E+00)( -0.4145E+00, -0.4869E-01)( -0.7159E+00, -0.5163E-01)( 0.1693E+01, -0.6737E+00)( -0.1703E+01, -0.3736E-01)( -0.3177E-02, -0.1592E-03)( -0.1144E+01, -0.8115E+00)( ( -0.7810E+00, 0.1318E+00)( -0.4365E+00, -0.5570E-01)( -0.7393E+00, -0.5538E-01)( 0.1445E+01, -0.5617E+00)( -0.1720E+01, -0.3859E-01)( -0.3249E-02, -0.1743E-03)( -0.1454E+01, -0.7116E+00)( ( -0.7193E+00, 0.1318E+00)( 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0.4018E+00, -0.2431E+00)( -0.1853E+01, -0.5037E-01)( -0.4076E-02, -0.2824E-03)( -0.3136E+01, -0.6378E+00)( ( -0.3060E+00, 0.1318E+00)( -0.7925E+00, -0.3510E+00)( -0.1020E+01, -0.1379E+00)( 0.2798E+00, -0.2239E+00)( -0.1881E+01, -0.5384E-01)( -0.4464E-02, -0.2277E-03)( -0.3418E+01, -0.7669E+00)( ( -0.2339E+00, 0.1318E+00)( -0.8222E+00, -0.5319E+00)( -0.1078E+01, -0.1773E+00)( 0.1682E+00, -0.2118E+00)( -0.1909E+01, -0.5831E-01)( -0.5283E-02, -0.3050E-03)( -0.3647E+01, -0.9796E+00)( ( -0.1620E+00, 0.1318E+00)( -0.7683E+00, -0.7135E+00)( -0.1125E+01, -0.2264E+00)( 0.6878E-01, -0.2062E+00)( -0.1938E+01, -0.6346E-01)( -0.6377E-02, -0.1309E-02)( -0.3769E+01, -0.1211E+01)( ( -0.9077E-01, 0.1318E+00)( -0.7045E+00, -0.8641E+00)( -0.1163E+01, -0.2623E+00)( -0.1736E-01, -0.2009E+00)( -0.1966E+01, -0.6756E-01)( -0.6264E-02, -0.3152E-02)( -0.3857E+01, -0.1398E+01)( ( -0.2059E-01, 0.1318E+00)( -0.6198E+00, -0.1105E+01)( -0.1225E+01, -0.2810E+00)( -0.9885E-01, -0.1909E+00)( -0.1997E+01, -0.7015E-01)( 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-0.2412E+01, -0.1603E+00)( 0.9554E-02, -0.7846E-02)( -0.3878E+01, -0.2489E+01)( ( 0.6635E+00, 0.1318E+00)( 0.1824E+00, -0.3214E+00)( -0.8551E+00, -0.1631E+01)( -0.8082E+00, -0.3692E+00)( -0.2416E+01, -0.1613E+00)( 0.9839E-02, -0.7597E-02)( -0.3887E+01, -0.2491E+01)( ( 0.6771E+00, 0.1318E+00)( 0.1889E+00, -0.3164E+00)( -0.8677E+00, -0.1642E+01)( -0.8186E+00, -0.3711E+00)( -0.2428E+01, -0.1639E+00)( 0.1058E-01, -0.6845E-02)( -0.3914E+01, -0.2500E+01)( ( 0.6984E+00, 0.1318E+00)( 0.1981E+00, -0.3051E+00)( -0.8873E+00, -0.1679E+01)( -0.8372E+00, -0.3734E+00)( -0.2446E+01, -0.1682E+00)( 0.1160E-01, -0.5477E-02)( -0.3961E+01, -0.2531E+01)( ( 0.7223E+00, 0.1318E+00)( 0.2052E+00, -0.2885E+00)( -0.8994E+00, -0.1750E+01)( -0.8615E+00, -0.3766E+00)( -0.2467E+01, -0.1738E+00)( 0.1250E-01, -0.3715E-02)( -0.4010E+01, -0.2592E+01)( ( 0.7425E+00, 0.1318E+00)( 0.2079E+00, -0.2726E+00)( -0.8911E+00, -0.1831E+01)( -0.8849E+00, -0.3809E+00)( -0.2486E+01, -0.1791E+00)( 0.1303E-01, -0.2096E-02)( -0.4041E+01, -0.2666E+01)( ( 0.7574E+00, 0.1318E+00)( 0.2079E+00, -0.2608E+00)( -0.8695E+00, -0.1900E+01)( -0.9032E+00, -0.3855E+00)( -0.2500E+01, -0.1835E+00)( 0.1329E-01, -0.8619E-03)( -0.4051E+01, -0.2730E+01)( ( 0.7499E+00, 0.1224E+00)( 0.2159E+00, -0.2667E+00)( -0.9287E+00, -0.1877E+01)( -0.8965E+00, -0.3712E+00)( -0.2495E+01, -0.1724E+00)( 0.1397E-01, -0.1655E-02)( -0.4091E+01, -0.2689E+01)( ( 0.7499E+00, 0.1035E+00)( 0.2339E+00, -0.2660E+00)( -0.1044E+01, -0.1893E+01)( -0.9008E+00, -0.3456E+00)( -0.2501E+01, -0.1541E+00)( 0.1572E-01, -0.2006E-02)( -0.4196E+01, -0.2661E+01)( ( 0.7499E+00, 0.8470E-01)( 0.2561E+00, -0.2634E+00)( -0.1199E+01, -0.1890E+01)( -0.9034E+00, -0.3165E+00)( -0.2506E+01, -0.1350E+00)( 0.1768E-01, -0.2334E-02)( -0.4334E+01, -0.2608E+01)( ( 0.7499E+00, 0.6588E-01)( 0.2844E+00, -0.2564E+00)( -0.1412E+01, -0.1856E+01)( -0.9043E+00, -0.2820E+00)( -0.2511E+01, -0.1145E+00)( 0.1991E-01, -0.2535E-02)( -0.4523E+01, -0.2511E+01)( ( 0.7499E+00, 0.4706E-01)( 0.3212E+00, -0.2397E+00)( -0.1709E+01, -0.1760E+01)( -0.9037E+00, -0.2386E+00)( -0.2516E+01, -0.9208E-01)( 0.2251E-01, -0.2414E-02)( -0.4785E+01, -0.2333E+01)( ( 0.7499E+00, 0.2823E-01)( 0.3691E+00, -0.2014E+00)( -0.2130E+01, -0.1543E+01)( -0.9030E+00, -0.1798E+00)( -0.2522E+01, -0.6611E-01)( 0.2567E-01, -0.1613E-02)( -0.5160E+01, -0.1992E+01)( ( 0.7499E+00, 0.9412E-02)( 0.4293E+00, -0.1156E+00)( -0.2765E+01, -0.1116E+01)( -0.9062E+00, -0.9628E-01)( -0.2530E+01, -0.3421E-01)( 0.3025E-01, 0.2635E-03)( -0.5741E+01, -0.1362E+01)( #Sb51 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kk # I1 : 47 # ISPIN : 2 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( 0.3241E+00, 0.6576E-03)( 0.6009E+00, 0.9365E-03)( -0.7459E+01, 0.1563E+00)( 0.1611E+01, 0.7956E-03)( 0.2802E-02, 0.4430E-05)( -0.4920E+01, 0.1587E+00)( ( -0.1200E+01, 0.1703E-01)( 0.3240E+00, 0.3339E-02)( 0.6009E+00, 0.4756E-02)( -0.7386E+01, 0.7864E+00)( 0.1611E+01, 0.4041E-02)( 0.2803E-02, 0.2239E-04)( -0.4847E+01, 0.7985E+00)( ( -0.1200E+01, 0.3914E-01)( 0.3239E+00, 0.7670E-02)( 0.6008E+00, 0.1093E-01)( -0.7076E+01, 0.1737E+01)( 0.1611E+01, 0.9288E-02)( 0.2807E-02, 0.5040E-04)( -0.4537E+01, 0.1765E+01)( ( -0.1200E+01, 0.6588E-01)( 0.3235E+00, 0.1289E-01)( 0.6005E+00, 0.1838E-01)( -0.6460E+01, 0.2686E+01)( 0.1611E+01, 0.1563E-01)( 0.2815E-02, 0.8124E-04)( -0.3923E+01, 0.2733E+01)( ( -0.1200E+01, 0.9262E-01)( 0.3228E+00, 0.1807E-01)( 0.6000E+00, 0.2581E-01)( -0.5705E+01, 0.3372E+01)( 0.1611E+01, 0.2196E-01)( 0.2825E-02, 0.1080E-03)( -0.3168E+01, 0.3437E+01)( ( -0.1200E+01, 0.1147E+00)( 0.3222E+00, 0.2232E-01)( 0.5995E+00, 0.3194E-01)( -0.5055E+01, 0.3748E+01)( 0.1611E+01, 0.2719E-01)( 0.2832E-02, 0.1271E-03)( -0.2519E+01, 0.3830E+01)( ( -0.1200E+01, 0.1284E+00)( 0.3217E+00, 0.2493E-01)( 0.5991E+00, 0.3571E-01)( -0.4663E+01, 0.3908E+01)( 0.1610E+01, 0.3043E-01)( 0.2837E-02, 0.1378E-03)( -0.2128E+01, 0.3999E+01)( ( -0.1198E+01, 0.1318E+00)( 0.3219E+00, 0.2563E-01)( 0.5995E+00, 0.3669E-01)( -0.4554E+01, 0.3894E+01)( 0.1611E+01, 0.3124E-01)( 0.2839E-02, 0.1398E-03)( -0.2019E+01, 0.3988E+01)( ( -0.1191E+01, 0.1318E+00)( 0.3232E+00, 0.2590E-01)( 0.6014E+00, 0.3689E-01)( -0.4488E+01, 0.3708E+01)( 0.1612E+01, 0.3134E-01)( 0.2844E-02, 0.1379E-03)( -0.1948E+01, 0.3802E+01)( ( -0.1179E+01, 0.1318E+00)( 0.3257E+00, 0.2638E-01)( 0.6049E+00, 0.3726E-01)( -0.4362E+01, 0.3401E+01)( 0.1615E+01, 0.3153E-01)( 0.2854E-02, 0.1348E-03)( -0.1813E+01, 0.3496E+01)( ( -0.1161E+01, 0.1318E+00)( 0.3292E+00, 0.2711E-01)( 0.6100E+00, 0.3780E-01)( -0.4170E+01, 0.3015E+01)( 0.1620E+01, 0.3179E-01)( 0.2868E-02, 0.1314E-03)( -0.1608E+01, 0.3112E+01)( ( -0.1138E+01, 0.1318E+00)( 0.3340E+00, 0.2810E-01)( 0.6167E+00, 0.3854E-01)( -0.3916E+01, 0.2597E+01)( 0.1625E+01, 0.3214E-01)( 0.2887E-02, 0.1283E-03)( -0.1337E+01, 0.2696E+01)( ( -0.1109E+01, 0.1318E+00)( 0.3401E+00, 0.2940E-01)( 0.6251E+00, 0.3948E-01)( -0.3613E+01, 0.2186E+01)( 0.1632E+01, 0.3258E-01)( 0.2911E-02, 0.1264E-03)( -0.1012E+01, 0.2288E+01)( ( -0.1075E+01, 0.1318E+00)( 0.3476E+00, 0.3106E-01)( 0.6352E+00, 0.4066E-01)( -0.3278E+01, 0.1811E+01)( 0.1641E+01, 0.3311E-01)( 0.2940E-02, 0.1260E-03)( -0.6514E+00, 0.1916E+01)( ( -0.1037E+01, 0.1318E+00)( 0.3567E+00, 0.3315E-01)( 0.6471E+00, 0.4211E-01)( -0.2932E+01, 0.1486E+01)( 0.1650E+01, 0.3374E-01)( 0.2974E-02, 0.1277E-03)( -0.2746E+00, 0.1595E+01)( ( -0.9938E+00, 0.1318E+00)( 0.3676E+00, 0.3578E-01)( 0.6610E+00, 0.4386E-01)( -0.2591E+01, 0.1214E+01)( 0.1662E+01, 0.3447E-01)( 0.3015E-02, 0.1317E-03)( 0.1020E+00, 0.1328E+01)( ( -0.9464E+00, 0.1318E+00)( 0.3806E+00, 0.3910E-01)( 0.6770E+00, 0.4598E-01)( -0.2267E+01, 0.9928E+00)( 0.1674E+01, 0.3532E-01)( 0.3061E-02, 0.1381E-03)( 0.4674E+00, 0.1113E+01)( ( -0.8949E+00, 0.1318E+00)( 0.3961E+00, 0.4330E-01)( 0.6952E+00, 0.4854E-01)( -0.1967E+01, 0.8151E+00)( 0.1688E+01, 0.3628E-01)( 0.3115E-02, 0.1472E-03)( 0.8155E+00, 0.9433E+00)( ( -0.8397E+00, 0.1318E+00)( 0.4145E+00, 0.4869E-01)( 0.7159E+00, 0.5163E-01)( -0.1693E+01, 0.6737E+00)( 0.1703E+01, 0.3736E-01)( 0.3177E-02, 0.1592E-03)( 0.1144E+01, 0.8115E+00)( ( -0.7810E+00, 0.1318E+00)( 0.4365E+00, 0.5570E-01)( 0.7393E+00, 0.5538E-01)( -0.1445E+01, 0.5617E+00)( 0.1720E+01, 0.3859E-01)( 0.3249E-02, 0.1743E-03)( 0.1454E+01, 0.7116E+00)( ( -0.7193E+00, 0.1318E+00)( 0.4629E+00, 0.6502E-01)( 0.7657E+00, 0.5996E-01)( -0.1222E+01, 0.4732E+00)( 0.1739E+01, 0.3997E-01)( 0.3333E-02, 0.1931E-03)( 0.1748E+01, 0.6383E+00)( ( -0.6548E+00, 0.1318E+00)( 0.4950E+00, 0.7774E-01)( 0.7957E+00, 0.6564E-01)( -0.1022E+01, 0.4031E+00)( 0.1758E+01, 0.4152E-01)( 0.3432E-02, 0.2155E-03)( 0.2030E+01, 0.5882E+00)( ( -0.5880E+00, 0.1318E+00)( 0.5344E+00, 0.9569E-01)( 0.8296E+00, 0.7278E-01)( -0.8430E+00, 0.3477E+00)( 0.1780E+01, 0.4328E-01)( 0.3547E-02, 0.2413E-03)( 0.2304E+01, 0.5597E+00)( ( -0.5194E+00, 0.1318E+00)( 0.5833E+00, 0.1222E+00)( 0.8683E+00, 0.8201E-01)( 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-0.9153E-02, 0.8166E-02)( 0.3867E+01, 0.2488E+01)( ( 0.6584E+00, 0.1318E+00)( -0.1801E+00, 0.3228E+00)( 0.8510E+00, 0.1630E+01)( 0.8046E+00, 0.3684E+00)( 0.2412E+01, 0.1603E+00)( -0.9554E-02, 0.7846E-02)( 0.3878E+01, 0.2489E+01)( ( 0.6635E+00, 0.1318E+00)( -0.1824E+00, 0.3214E+00)( 0.8551E+00, 0.1631E+01)( 0.8082E+00, 0.3692E+00)( 0.2416E+01, 0.1613E+00)( -0.9839E-02, 0.7597E-02)( 0.3887E+01, 0.2491E+01)( ( 0.6771E+00, 0.1318E+00)( -0.1889E+00, 0.3164E+00)( 0.8677E+00, 0.1642E+01)( 0.8186E+00, 0.3711E+00)( 0.2428E+01, 0.1639E+00)( -0.1058E-01, 0.6845E-02)( 0.3914E+01, 0.2500E+01)( ( 0.6984E+00, 0.1318E+00)( -0.1981E+00, 0.3051E+00)( 0.8873E+00, 0.1679E+01)( 0.8372E+00, 0.3734E+00)( 0.2446E+01, 0.1682E+00)( -0.1160E-01, 0.5477E-02)( 0.3961E+01, 0.2531E+01)( ( 0.7223E+00, 0.1318E+00)( -0.2052E+00, 0.2885E+00)( 0.8994E+00, 0.1750E+01)( 0.8615E+00, 0.3766E+00)( 0.2467E+01, 0.1738E+00)( -0.1250E-01, 0.3715E-02)( 0.4010E+01, 0.2592E+01)( ( 0.7425E+00, 0.1318E+00)( -0.2079E+00, 0.2726E+00)( 0.8911E+00, 0.1831E+01)( 0.8849E+00, 0.3809E+00)( 0.2486E+01, 0.1791E+00)( -0.1303E-01, 0.2096E-02)( 0.4041E+01, 0.2666E+01)( ( 0.7574E+00, 0.1318E+00)( -0.2079E+00, 0.2608E+00)( 0.8695E+00, 0.1900E+01)( 0.9032E+00, 0.3855E+00)( 0.2500E+01, 0.1835E+00)( -0.1329E-01, 0.8619E-03)( 0.4051E+01, 0.2730E+01)( ( 0.7499E+00, 0.1224E+00)( -0.2159E+00, 0.2667E+00)( 0.9287E+00, 0.1877E+01)( 0.8965E+00, 0.3712E+00)( 0.2495E+01, 0.1724E+00)( -0.1397E-01, 0.1655E-02)( 0.4091E+01, 0.2689E+01)( ( 0.7499E+00, 0.1035E+00)( -0.2339E+00, 0.2660E+00)( 0.1044E+01, 0.1893E+01)( 0.9008E+00, 0.3456E+00)( 0.2501E+01, 0.1541E+00)( -0.1572E-01, 0.2006E-02)( 0.4196E+01, 0.2661E+01)( ( 0.7499E+00, 0.8470E-01)( -0.2561E+00, 0.2634E+00)( 0.1199E+01, 0.1890E+01)( 0.9034E+00, 0.3165E+00)( 0.2506E+01, 0.1350E+00)( -0.1768E-01, 0.2334E-02)( 0.4334E+01, 0.2608E+01)( ( 0.7499E+00, 0.6588E-01)( -0.2844E+00, 0.2564E+00)( 0.1412E+01, 0.1856E+01)( 0.9043E+00, 0.2820E+00)( 0.2511E+01, 0.1145E+00)( -0.1991E-01, 0.2535E-02)( 0.4523E+01, 0.2511E+01)( ( 0.7499E+00, 0.4706E-01)( -0.3212E+00, 0.2397E+00)( 0.1709E+01, 0.1760E+01)( 0.9037E+00, 0.2386E+00)( 0.2516E+01, 0.9208E-01)( -0.2251E-01, 0.2414E-02)( 0.4785E+01, 0.2333E+01)( ( 0.7499E+00, 0.2823E-01)( -0.3691E+00, 0.2014E+00)( 0.2130E+01, 0.1543E+01)( 0.9030E+00, 0.1798E+00)( 0.2522E+01, 0.6611E-01)( -0.2567E-01, 0.1613E-02)( 0.5160E+01, 0.1992E+01)( ( 0.7499E+00, 0.9412E-02)( -0.4293E+00, 0.1156E+00)( 0.2765E+01, 0.1116E+01)( 0.9062E+00, 0.9628E-01)( 0.2530E+01, 0.3421E-01)( -0.3025E-01, -0.2635E-03)( 0.5741E+01, 0.1362E+01)( #Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kk # I1 : 48 # ISPIN : 1 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( -0.3201E+00, -0.3716E-03)( -0.7412E+00, -0.6730E-03)( -0.9690E+00, -0.6478E-03)( -0.1094E+01, -0.5333E-03)( 0.2472E-01, 0.2377E-03)( -0.3100E+01, -0.1988E-02)( ( -0.1200E+01, 0.1703E-01)( -0.3201E+00, -0.1885E-02)( -0.7412E+00, -0.3414E-02)( -0.9691E+00, -0.3285E-02)( -0.1094E+01, -0.2704E-02)( 0.2476E-01, 0.1203E-02)( -0.3100E+01, -0.1008E-01)( ( -0.1200E+01, 0.3914E-01)( -0.3201E+00, -0.4316E-02)( -0.7413E+00, -0.7804E-02)( -0.9692E+00, -0.7501E-02)( -0.1095E+01, -0.6170E-02)( 0.2494E-01, 0.2718E-02)( -0.3100E+01, -0.2307E-01)( ( -0.1200E+01, 0.6588E-01)( -0.3201E+00, -0.7203E-02)( -0.7414E+00, -0.1299E-01)( -0.9695E+00, -0.1246E-01)( -0.1095E+01, -0.1023E-01)( 0.2529E-01, 0.4420E-02)( -0.3101E+01, -0.3846E-01)( ( -0.1200E+01, 0.9262E-01)( -0.3200E+00, -0.1002E-01)( -0.7416E+00, -0.1801E-01)( -0.9698E+00, -0.1722E-01)( -0.1095E+01, -0.1413E-01)( 0.2571E-01, 0.5946E-02)( -0.3101E+01, -0.5343E-01)( ( -0.1200E+01, 0.1147E+00)( -0.3200E+00, -0.1230E-01)( -0.7416E+00, -0.2204E-01)( -0.9701E+00, -0.2103E-01)( -0.1096E+01, -0.1722E-01)( 0.2605E-01, 0.7079E-02)( -0.3101E+01, -0.6550E-01)( ( -0.1200E+01, 0.1284E+00)( -0.3199E+00, -0.1368E-01)( -0.7416E+00, -0.2448E-01)( -0.9702E+00, -0.2333E-01)( -0.1096E+01, -0.1909E-01)( 0.2626E-01, 0.7728E-02)( -0.3101E+01, -0.7284E-01)( ( -0.1198E+01, 0.1318E+00)( -0.3200E+00, -0.1403E-01)( -0.7419E+00, -0.2508E-01)( -0.9705E+00, -0.2387E-01)( -0.1096E+01, -0.1952E-01)( 0.2638E-01, 0.7859E-02)( -0.3102E+01, -0.7464E-01)( ( -0.1191E+01, 0.1318E+00)( -0.3207E+00, -0.1408E-01)( -0.7431E+00, -0.2510E-01)( -0.9716E+00, -0.2383E-01)( -0.1097E+01, -0.1945E-01)( 0.2670E-01, 0.7766E-02)( -0.3106E+01, -0.7469E-01)( ( -0.1179E+01, 0.1318E+00)( -0.3220E+00, -0.1418E-01)( -0.7454E+00, -0.2516E-01)( -0.9737E+00, -0.2377E-01)( -0.1099E+01, -0.1933E-01)( 0.2728E-01, 0.7621E-02)( -0.3113E+01, -0.7483E-01)( ( -0.1161E+01, 0.1318E+00)( -0.3239E+00, -0.1435E-01)( -0.7487E+00, -0.2529E-01)( -0.9768E+00, -0.2374E-01)( -0.1101E+01, -0.1921E-01)( 0.2814E-01, 0.7454E-02)( -0.3122E+01, -0.7513E-01)( ( -0.1138E+01, 0.1318E+00)( -0.3264E+00, -0.1460E-01)( -0.7530E+00, -0.2552E-01)( -0.9808E+00, -0.2376E-01)( -0.1104E+01, -0.1910E-01)( 0.2926E-01, 0.7303E-02)( -0.3135E+01, -0.7568E-01)( ( -0.1109E+01, 0.1318E+00)( -0.3295E+00, -0.1496E-01)( -0.7584E+00, -0.2590E-01)( -0.9858E+00, -0.2387E-01)( -0.1108E+01, -0.1905E-01)( 0.3066E-01, 0.7201E-02)( -0.3151E+01, -0.7658E-01)( ( -0.1075E+01, 0.1318E+00)( -0.3332E+00, -0.1544E-01)( -0.7649E+00, -0.2646E-01)( -0.9918E+00, -0.2411E-01)( -0.1113E+01, -0.1906E-01)( 0.3234E-01, 0.7181E-02)( -0.3171E+01, -0.7789E-01)( ( -0.1037E+01, 0.1318E+00)( -0.3377E+00, -0.1608E-01)( -0.7725E+00, -0.2722E-01)( -0.9987E+00, -0.2449E-01)( -0.1119E+01, -0.1917E-01)( 0.3431E-01, 0.7266E-02)( -0.3193E+01, -0.7970E-01)( ( -0.9938E+00, 0.1318E+00)( -0.3430E+00, -0.1689E-01)( -0.7814E+00, -0.2824E-01)( -0.1007E+01, -0.2504E-01)( -0.1125E+01, -0.1937E-01)( 0.3658E-01, 0.7480E-02)( -0.3219E+01, -0.8206E-01)( ( -0.9464E+00, 0.1318E+00)( -0.3491E+00, -0.1793E-01)( -0.7916E+00, -0.2954E-01)( -0.1016E+01, -0.2577E-01)( -0.1132E+01, -0.1968E-01)( 0.3920E-01, 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0.1551E+00)( -0.4387E+01, -0.1261E+01)( ( 0.7499E+00, 0.1035E+00)( -0.4227E+00, -0.3080E+00)( -0.9965E+00, -0.5186E+00)( -0.1399E+01, -0.3777E+00)( -0.1488E+01, -0.1771E+00)( -0.1086E+00, 0.1568E+00)( -0.4415E+01, -0.1225E+01)( ( 0.7499E+00, 0.8470E-01)( -0.4292E+00, -0.2919E+00)( -0.1005E+01, -0.5049E+00)( -0.1411E+01, -0.3647E+00)( -0.1494E+01, -0.1703E+00)( -0.1107E+00, 0.1559E+00)( -0.4451E+01, -0.1176E+01)( ( 0.7499E+00, 0.6588E-01)( -0.4373E+00, -0.2702E+00)( -0.1020E+01, -0.4836E+00)( -0.1427E+01, -0.3439E+00)( -0.1502E+01, -0.1609E+00)( -0.1124E+00, 0.1504E+00)( -0.4498E+01, -0.1108E+01)( ( 0.7499E+00, 0.4706E-01)( -0.4485E+00, -0.2388E+00)( -0.1045E+01, -0.4488E+00)( -0.1449E+01, -0.3088E+00)( -0.1511E+01, -0.1465E+00)( -0.1137E+00, 0.1368E+00)( -0.4567E+01, -0.1006E+01)( ( 0.7499E+00, 0.2823E-01)( -0.4643E+00, -0.1887E+00)( -0.1090E+01, -0.3903E+00)( -0.1481E+01, -0.2461E+00)( -0.1523E+01, -0.1225E+00)( -0.1151E+00, 0.1079E+00)( -0.4674E+01, -0.8397E+00)( ( 0.7499E+00, 0.9412E-02)( -0.4855E+00, -0.9685E-01)( -0.1195E+01, -0.3060E+00)( -0.1526E+01, -0.1282E+00)( -0.1543E+01, -0.8347E-01)( -0.1203E+00, 0.5181E-01)( -0.4870E+01, -0.5628E+00)( #Vac0 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kk # I1 : 48 # ISPIN : 2 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( 0.3201E+00, 0.3716E-03)( 0.7412E+00, 0.6730E-03)( 0.9690E+00, 0.6478E-03)( 0.1094E+01, 0.5333E-03)( -0.2472E-01, -0.2377E-03)( 0.3100E+01, 0.1988E-02)( ( -0.1200E+01, 0.1703E-01)( 0.3201E+00, 0.1885E-02)( 0.7412E+00, 0.3414E-02)( 0.9691E+00, 0.3285E-02)( 0.1094E+01, 0.2704E-02)( -0.2476E-01, -0.1203E-02)( 0.3100E+01, 0.1008E-01)( ( -0.1200E+01, 0.3914E-01)( 0.3201E+00, 0.4316E-02)( 0.7413E+00, 0.7804E-02)( 0.9692E+00, 0.7501E-02)( 0.1095E+01, 0.6170E-02)( -0.2494E-01, -0.2718E-02)( 0.3100E+01, 0.2307E-01)( ( -0.1200E+01, 0.6588E-01)( 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0.3750E+00)( 0.1459E+01, 0.1677E+00)( 0.8309E-01, -0.1744E+00)( 0.4248E+01, 0.1239E+01)( ( 0.6771E+00, 0.1318E+00)( 0.3803E+00, 0.3243E+00)( 0.9674E+00, 0.5380E+00)( 0.1366E+01, 0.3751E+00)( 0.1462E+01, 0.1698E+00)( 0.8806E-01, -0.1706E+00)( 0.4263E+01, 0.1237E+01)( ( 0.6984E+00, 0.1318E+00)( 0.3892E+00, 0.3213E+00)( 0.9719E+00, 0.5316E+00)( 0.1370E+01, 0.3763E+00)( 0.1467E+01, 0.1733E+00)( 0.9443E-01, -0.1647E+00)( 0.4292E+01, 0.1238E+01)( ( 0.7223E+00, 0.1318E+00)( 0.4007E+00, 0.3209E+00)( 0.9796E+00, 0.5285E+00)( 0.1377E+01, 0.3802E+00)( 0.1473E+01, 0.1780E+00)( 0.9985E-01, -0.1587E+00)( 0.4330E+01, 0.1249E+01)( ( 0.7425E+00, 0.1318E+00)( 0.4111E+00, 0.3237E+00)( 0.9867E+00, 0.5296E+00)( 0.1384E+01, 0.3863E+00)( 0.1478E+01, 0.1828E+00)( 0.1035E+00, -0.1547E+00)( 0.4363E+01, 0.1268E+01)( ( 0.7574E+00, 0.1318E+00)( 0.4187E+00, 0.3275E+00)( 0.9914E+00, 0.5325E+00)( 0.1388E+01, 0.3926E+00)( 0.1481E+01, 0.1868E+00)( 0.1061E+00, -0.1526E+00)( 0.4386E+01, 0.1287E+01)( ( 0.7499E+00, 0.1224E+00)( 0.4173E+00, 0.3203E+00)( 0.9911E+00, 0.5276E+00)( 0.1390E+01, 0.3861E+00)( 0.1482E+01, 0.1824E+00)( 0.1061E+00, -0.1551E+00)( 0.4387E+01, 0.1261E+01)( ( 0.7499E+00, 0.1035E+00)( 0.4227E+00, 0.3080E+00)( 0.9965E+00, 0.5186E+00)( 0.1399E+01, 0.3777E+00)( 0.1488E+01, 0.1771E+00)( 0.1086E+00, -0.1568E+00)( 0.4415E+01, 0.1225E+01)( ( 0.7499E+00, 0.8470E-01)( 0.4292E+00, 0.2919E+00)( 0.1005E+01, 0.5049E+00)( 0.1411E+01, 0.3647E+00)( 0.1494E+01, 0.1703E+00)( 0.1107E+00, -0.1559E+00)( 0.4451E+01, 0.1176E+01)( ( 0.7499E+00, 0.6588E-01)( 0.4373E+00, 0.2702E+00)( 0.1020E+01, 0.4836E+00)( 0.1427E+01, 0.3439E+00)( 0.1502E+01, 0.1609E+00)( 0.1124E+00, -0.1504E+00)( 0.4498E+01, 0.1108E+01)( ( 0.7499E+00, 0.4706E-01)( 0.4485E+00, 0.2388E+00)( 0.1045E+01, 0.4488E+00)( 0.1449E+01, 0.3088E+00)( 0.1511E+01, 0.1465E+00)( 0.1137E+00, -0.1368E+00)( 0.4567E+01, 0.1006E+01)( ( 0.7499E+00, 0.2823E-01)( 0.4643E+00, 0.1887E+00)( 0.1090E+01, 0.3903E+00)( 0.1481E+01, 0.2461E+00)( 0.1523E+01, 0.1225E+00)( 0.1151E+00, -0.1079E+00)( 0.4674E+01, 0.8397E+00)( ( 0.7499E+00, 0.9412E-02)( 0.4855E+00, 0.9685E-01)( 0.1195E+01, 0.3060E+00)( 0.1526E+01, 0.1282E+00)( 0.1543E+01, 0.8347E-01)( 0.1203E+00, -0.5181E-01)( 0.4870E+01, 0.5628E+00)( #Te52 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kk # I1 : 49 # ISPIN : 1 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( -0.3560E+00, -0.8273E-03)( -0.6413E+00, -0.9882E-03)( 0.1146E+01, -0.9815E-02)( -0.1605E+01, -0.8392E-03)( -0.1078E-01, 0.1769E-04)( -0.1467E+01, -0.1245E-01)( ( -0.1200E+01, 0.1703E-01)( -0.3559E+00, -0.4200E-02)( -0.6413E+00, -0.5017E-02)( 0.1145E+01, -0.4982E-01)( -0.1605E+01, -0.4261E-02)( -0.1078E-01, 0.8944E-04)( -0.1468E+01, -0.6321E-01)( ( -0.1200E+01, 0.3914E-01)( -0.3557E+00, -0.9640E-02)( -0.6412E+00, -0.1152E-01)( 0.1141E+01, -0.1143E+00)( -0.1605E+01, 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-0.2981E+01)( ( 0.6514E+00, 0.1318E+00)( 0.1481E+00, -0.1686E+00)( -0.2160E+00, -0.2334E+01)( -0.1051E+01, -0.2980E+00)( -0.2440E+01, -0.1487E+00)( 0.1449E-02, 0.1012E-02)( -0.3557E+01, -0.2948E+01)( ( 0.6584E+00, 0.1318E+00)( 0.1451E+00, -0.1674E+00)( -0.1802E+00, -0.2311E+01)( -0.1059E+01, -0.3020E+00)( -0.2446E+01, -0.1501E+00)( 0.1431E-02, 0.1287E-02)( -0.3539E+01, -0.2929E+01)( ( 0.6635E+00, 0.1318E+00)( 0.1430E+00, -0.1665E+00)( -0.1556E+00, -0.2293E+01)( -0.1065E+01, -0.3051E+00)( -0.2450E+01, -0.1512E+00)( 0.1421E-02, 0.1478E-02)( -0.3527E+01, -0.2914E+01)( ( 0.6771E+00, 0.1318E+00)( 0.1371E+00, -0.1644E+00)( -0.9439E-01, -0.2243E+01)( -0.1082E+01, -0.3140E+00)( -0.2463E+01, -0.1543E+00)( 0.1420E-02, 0.1975E-02)( -0.3501E+01, -0.2874E+01)( ( 0.6984E+00, 0.1318E+00)( 0.1283E+00, -0.1622E+00)( -0.1622E-01, -0.2163E+01)( -0.1109E+01, -0.3301E+00)( -0.2483E+01, -0.1595E+00)( 0.1523E-02, 0.2731E-02)( -0.3478E+01, -0.2812E+01)( ( 0.7223E+00, 0.1318E+00)( 0.1189E+00, -0.1610E+00)( 0.4791E-01, -0.2077E+01)( -0.1139E+01, -0.3513E+00)( -0.2505E+01, -0.1662E+00)( 0.1812E-02, 0.3696E-02)( -0.3476E+01, -0.2752E+01)( ( 0.7425E+00, 0.1318E+00)( 0.1120E+00, -0.1610E+00)( 0.8758E-01, -0.2015E+01)( -0.1163E+01, -0.3720E+00)( -0.2525E+01, -0.1724E+00)( 0.2148E-02, 0.4752E-02)( -0.3486E+01, -0.2715E+01)( ( 0.7574E+00, 0.1318E+00)( 0.1076E+00, -0.1614E+00)( 0.1123E+00, -0.1977E+01)( -0.1180E+01, -0.3886E+00)( -0.2539E+01, -0.1774E+00)( 0.2379E-02, 0.5724E-02)( -0.3497E+01, -0.2698E+01)( ( 0.7499E+00, 0.1224E+00)( 0.1093E+00, -0.1583E+00)( 0.1244E+00, -0.2009E+01)( -0.1183E+01, -0.3692E+00)( -0.2535E+01, -0.1657E+00)( 0.2892E-02, 0.5025E-02)( -0.3481E+01, -0.2697E+01)( ( 0.7499E+00, 0.1035E+00)( 0.1075E+00, -0.1524E+00)( 0.1751E+00, -0.2024E+01)( -0.1205E+01, -0.3459E+00)( -0.2541E+01, -0.1470E+00)( 0.4182E-02, 0.4357E-02)( -0.3460E+01, -0.2665E+01)( ( 0.7499E+00, 0.8470E-01)( 0.1036E+00, -0.1458E+00)( 0.2276E+00, -0.2013E+01)( -0.1231E+01, -0.3203E+00)( -0.2548E+01, -0.1276E+00)( 0.5480E-02, 0.3095E-02)( -0.3442E+01, -0.2604E+01)( ( 0.7499E+00, 0.6588E-01)( 0.9649E-01, -0.1379E+00)( 0.2802E+00, -0.1955E+01)( -0.1261E+01, -0.2914E+00)( -0.2555E+01, -0.1072E+00)( 0.6652E-02, 0.8491E-03)( -0.3432E+01, -0.2491E+01)( ( 0.7499E+00, 0.4706E-01)( 0.8402E-01, -0.1273E+00)( 0.3298E+00, -0.1812E+01)( -0.1297E+01, -0.2570E+00)( -0.2562E+01, -0.8488E-01)( 0.7350E-02, -0.3088E-02)( -0.3438E+01, -0.2285E+01)( ( 0.7499E+00, 0.2823E-01)( 0.6210E-01, -0.1101E+00)( 0.3696E+00, -0.1510E+01)( -0.1347E+01, -0.2129E+00)( -0.2571E+01, -0.5917E-01)( 0.6483E-02, -0.1011E-01)( -0.3479E+01, -0.1902E+01)( ( 0.7499E+00, 0.9412E-02)( 0.2128E-01, -0.7497E-01)( 0.3716E+00, -0.9301E+00)( -0.1428E+01, -0.1575E+00)( -0.2580E+01, -0.2671E-01)( -0.2019E-02, -0.2442E-01)( -0.3617E+01, -0.1214E+01)( #Te52 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kk # I1 : 49 # ISPIN : 2 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( 0.3560E+00, 0.8273E-03)( 0.6413E+00, 0.9882E-03)( -0.1146E+01, 0.9815E-02)( 0.1605E+01, 0.8392E-03)( 0.1078E-01, -0.1769E-04)( 0.1467E+01, 0.1245E-01)( ( -0.1200E+01, 0.1703E-01)( 0.3559E+00, 0.4200E-02)( 0.6413E+00, 0.5017E-02)( -0.1145E+01, 0.4982E-01)( 0.1605E+01, 0.4261E-02)( 0.1078E-01, -0.8944E-04)( 0.1468E+01, 0.6321E-01)( ( -0.1200E+01, 0.3914E-01)( 0.3557E+00, 0.9640E-02)( 0.6412E+00, 0.1152E-01)( -0.1141E+01, 0.1143E+00)( 0.1605E+01, 0.9788E-02)( 0.1076E-01, -0.2017E-03)( 0.1472E+01, 0.1450E+00)( ( -0.1200E+01, 0.6588E-01)( 0.3552E+00, 0.1617E-01)( 0.6409E+00, 0.1934E-01)( -0.1131E+01, 0.1914E+00)( 0.1605E+01, 0.1645E-01)( 0.1072E-01, -0.3263E-03)( 0.1481E+01, 0.2431E+00)( ( -0.1200E+01, 0.9262E-01)( 0.3544E+00, 0.2263E-01)( 0.6405E+00, 0.2711E-01)( -0.1116E+01, 0.2672E+00)( 0.1605E+01, 0.2307E-01)( 0.1068E-01, -0.4363E-03)( 0.1495E+01, 0.3396E+00)( ( -0.1200E+01, 0.1147E+00)( 0.3535E+00, 0.2791E-01)( 0.6400E+00, 0.3349E-01)( -0.1100E+01, 0.3285E+00)( 0.1604E+01, 0.2853E-01)( 0.1064E-01, -0.5167E-03)( 0.1509E+01, 0.4179E+00)( ( -0.1200E+01, 0.1284E+00)( 0.3529E+00, 0.3113E-01)( 0.6396E+00, 0.3741E-01)( -0.1088E+01, 0.3656E+00)( 0.1604E+01, 0.3190E-01)( 0.1062E-01, -0.5624E-03)( 0.1519E+01, 0.4655E+00)( ( -0.1198E+01, 0.1318E+00)( 0.3531E+00, 0.3200E-01)( 0.6400E+00, 0.3842E-01)( -0.1081E+01, 0.3731E+00)( 0.1605E+01, 0.3274E-01)( 0.1061E-01, -0.5705E-03)( 0.1527E+01, 0.4757E+00)( ( -0.1191E+01, 0.1318E+00)( 0.3547E+00, 0.3236E-01)( 0.6420E+00, 0.3863E-01)( -0.1062E+01, 0.3670E+00)( 0.1606E+01, 0.3283E-01)( 0.1059E-01, -0.5595E-03)( 0.1551E+01, 0.4703E+00)( ( -0.1179E+01, 0.1318E+00)( 0.3578E+00, 0.3302E-01)( 0.6457E+00, 0.3901E-01)( -0.1030E+01, 0.3564E+00)( 0.1609E+01, 0.3299E-01)( 0.1055E-01, -0.5414E-03)( 0.1594E+01, 0.4609E+00)( ( -0.1161E+01, 0.1318E+00)( 0.3622E+00, 0.3401E-01)( 0.6509E+00, 0.3958E-01)( -0.9847E+00, 0.3421E+00)( 0.1614E+01, 0.3322E-01)( 0.1049E-01, -0.5185E-03)( 0.1653E+01, 0.4484E+00)( ( -0.1138E+01, 0.1318E+00)( 0.3681E+00, 0.3538E-01)( 0.6579E+00, 0.4036E-01)( -0.9286E+00, 0.3249E+00)( 0.1620E+01, 0.3354E-01)( 0.1041E-01, -0.4933E-03)( 0.1728E+01, 0.4337E+00)( ( -0.1109E+01, 0.1318E+00)( 0.3757E+00, 0.3720E-01)( 0.6667E+00, 0.4138E-01)( -0.8634E+00, 0.3058E+00)( 0.1627E+01, 0.3395E-01)( 0.1032E-01, -0.4681E-03)( 0.1816E+01, 0.4178E+00)( ( -0.1075E+01, 0.1318E+00)( 0.3852E+00, 0.3955E-01)( 0.6773E+00, 0.4267E-01)( -0.7912E+00, 0.2856E+00)( 0.1636E+01, 0.3446E-01)( 0.1021E-01, -0.4448E-03)( 0.1917E+01, 0.4018E+00)( ( -0.1037E+01, 0.1318E+00)( 0.3967E+00, 0.4257E-01)( 0.6898E+00, 0.4426E-01)( -0.7141E+00, 0.2652E+00)( 0.1646E+01, 0.3507E-01)( 0.1010E-01, -0.4243E-03)( 0.2028E+01, 0.3867E+00)( ( -0.9938E+00, 0.1318E+00)( 0.4107E+00, 0.4641E-01)( 0.7044E+00, 0.4621E-01)( -0.6337E+00, 0.2452E+00)( 0.1657E+01, 0.3579E-01)( 0.9966E-02, -0.4071E-03)( 0.2149E+01, 0.3732E+00)( ( -0.9464E+00, 0.1318E+00)( 0.4275E+00, 0.5134E-01)( 0.7212E+00, 0.4857E-01)( -0.5516E+00, 0.2262E+00)( 0.1670E+01, 0.3662E-01)( 0.9827E-02, -0.3936E-03)( 0.2277E+01, 0.3624E+00)( ( -0.8949E+00, 0.1318E+00)( 0.4477E+00, 0.5771E-01)( 0.7405E+00, 0.5142E-01)( -0.4692E+00, 0.2085E+00)( 0.1685E+01, 0.3758E-01)( 0.9680E-02, -0.3843E-03)( 0.2414E+01, 0.3549E+00)( ( -0.8397E+00, 0.1318E+00)( 0.4721E+00, 0.6605E-01)( 0.7624E+00, 0.5486E-01)( -0.3874E+00, 0.1924E+00)( 0.1701E+01, 0.3866E-01)( 0.9525E-02, -0.3799E-03)( 0.2557E+01, 0.3516E+00)( ( -0.7810E+00, 0.1318E+00)( 0.5018E+00, 0.7717E-01)( 0.7873E+00, 0.5902E-01)( -0.3069E+00, 0.1779E+00)( 0.1718E+01, 0.3989E-01)( 0.9362E-02, -0.3820E-03)( 0.2710E+01, 0.3536E+00)( ( -0.7193E+00, 0.1318E+00)( 0.5381E+00, 0.9237E-01)( 0.8155E+00, 0.6408E-01)( -0.2283E+00, 0.1651E+00)( 0.1737E+01, 0.4126E-01)( 0.9189E-02, -0.3935E-03)( 0.2872E+01, 0.3624E+00)( ( -0.6548E+00, 0.1318E+00)( 0.5832E+00, 0.1138E+00)( 0.8476E+00, 0.7030E-01)( -0.1518E+00, 0.1539E+00)( 0.1758E+01, 0.4280E-01)( 0.9004E-02, -0.4198E-03)( 0.3046E+01, 0.3804E+00)( ( -0.5880E+00, 0.1318E+00)( 0.6397E+00, 0.1452E+00)( 0.8841E+00, 0.7804E-01)( -0.7762E-01, 0.1444E+00)( 0.1780E+01, 0.4452E-01)( 0.8803E-02, -0.4712E-03)( 0.3235E+01, 0.4118E+00)( ( -0.5194E+00, 0.1318E+00)( 0.7116E+00, 0.1936E+00)( 0.9257E+00, 0.8784E-01)( -0.5638E-02, 0.1366E+00)( 0.1803E+01, 0.4645E-01)( 0.8580E-02, -0.5680E-03)( 0.3444E+01, 0.4639E+00)( ( -0.4492E+00, 0.1318E+00)( 0.8028E+00, 0.2728E+00)( 0.9734E+00, 0.1006E+00)( 0.6423E-01, 0.1303E+00)( 0.1828E+01, 0.4863E-01)( 0.8333E-02, -0.7531E-03)( 0.3677E+01, 0.5516E+00)( ( -0.3779E+00, 0.1318E+00)( 0.9129E+00, 0.4115E+00)( 0.1028E+01, 0.1178E+00)( 0.1322E+00, 0.1256E+00)( 0.1855E+01, 0.5113E-01)( 0.8084E-02, -0.1119E-02)( 0.3937E+01, 0.7049E+00)( ( -0.3060E+00, 0.1318E+00)( 0.1012E+01, 0.6642E+00)( 0.1091E+01, 0.1422E+00)( 0.1984E+00, 0.1228E+00)( 0.1883E+01, 0.5406E-01)( 0.7994E-02, -0.1828E-02)( 0.4193E+01, 0.9814E+00)( ( -0.2339E+00, 0.1318E+00)( 0.9729E+00, 0.1075E+01)( 0.1159E+01, 0.1764E+00)( 0.2628E+00, 0.1222E+00)( 0.1913E+01, 0.5752E-01)( 0.8614E-02, -0.2850E-02)( 0.4316E+01, 0.1429E+01)( ( -0.1620E+00, 0.1318E+00)( 0.5936E+00, 0.1488E+01)( 0.1229E+01, 0.2185E+00)( 0.3251E+00, 0.1237E+00)( 0.1943E+01, 0.6134E-01)( 0.1028E-01, -0.3182E-02)( 0.4101E+01, 0.1889E+01)( ( -0.9077E-01, 0.1318E+00)( -0.2733E-01, 0.1516E+01)( 0.1309E+01, 0.2658E+00)( 0.3852E+00, 0.1269E+00)( 0.1975E+01, 0.6525E-01)( 0.1182E-01, -0.2130E-02)( 0.3654E+01, 0.1972E+01)( ( -0.2059E-01, 0.1318E+00)( -0.3860E+00, 0.1173E+01)( 0.1402E+01, 0.3305E+00)( 0.4433E+00, 0.1326E+00)( 0.2008E+01, 0.6964E-01)( 0.1245E-01, -0.5215E-03)( 0.3480E+01, 0.1705E+01)( ( 0.4808E-01, 0.1318E+00)( -0.4682E+00, 0.8972E+00)( 0.1495E+01, 0.4166E+00)( 0.4965E+00, 0.1396E+00)( 0.2041E+01, 0.7450E-01)( 0.1233E-01, 0.1211E-02)( 0.3577E+01, 0.1529E+01)( ( 0.1148E+00, 0.1318E+00)( -0.5096E+00, 0.7006E+00)( 0.1596E+01, 0.5054E+00)( 0.5473E+00, 0.1424E+00)( 0.2075E+01, 0.7854E-01)( 0.1127E-01, 0.2568E-02)( 0.3719E+01, 0.1429E+01)( ( 0.1793E+00, 0.1318E+00)( -0.5029E+00, 0.5176E+00)( 0.1736E+01, 0.6227E+00)( 0.6023E+00, 0.1439E+00)( 0.2110E+01, 0.8215E-01)( 0.1003E-01, 0.2854E-02)( 0.3955E+01, 0.1369E+01)( ( 0.2410E+00, 0.1318E+00)( -0.4466E+00, 0.3787E+00)( 0.1902E+01, 0.8208E+00)( 0.6606E+00, 0.1499E+00)( 0.2147E+01, 0.8657E-01)( 0.9610E-02, 0.2604E-02)( 0.4272E+01, 0.1439E+01)( ( 0.2997E+00, 0.1318E+00)( -0.3743E+00, 0.2939E+00)( 0.2032E+01, 0.1135E+01)( 0.7184E+00, 0.1621E+00)( 0.2184E+01, 0.9239E-01)( 0.1003E-01, 0.2866E-02)( 0.4570E+01, 0.1686E+01)( ( 0.3550E+00, 0.1318E+00)( -0.3103E+00, 0.2492E+00)( 0.2039E+01, 0.1538E+01)( 0.7717E+00, 0.1799E+00)( 0.2220E+01, 0.9952E-01)( 0.1047E-01, 0.4481E-02)( 0.4731E+01, 0.2071E+01)( ( 0.4064E+00, 0.1318E+00)( -0.2627E+00, 0.2274E+00)( 0.1881E+01, 0.1932E+01)( 0.8186E+00, 0.1999E+00)( 0.2255E+01, 0.1074E+00)( 0.9190E-02, 0.7211E-02)( 0.4701E+01, 0.2474E+01)( ( 0.4539E+00, 0.1318E+00)( -0.2306E+00, 0.2156E+00)( 0.1607E+01, 0.2227E+01)( 0.8593E+00, 0.2191E+00)( 0.2287E+01, 0.1151E+00)( 0.5590E-02, 0.8736E-02)( 0.4529E+01, 0.2786E+01)( ( 0.4969E+00, 0.1318E+00)( -0.2093E+00, 0.2064E+00)( 0.1297E+01, 0.2403E+01)( 0.8958E+00, 0.2357E+00)( 0.2318E+01, 0.1221E+00)( 0.1866E-02, 0.7668E-02)( 0.4303E+01, 0.2974E+01)( ( 0.5354E+00, 0.1318E+00)( -0.1937E+00, 0.1972E+00)( 0.1003E+01, 0.2481E+01)( 0.9295E+00, 0.2497E+00)( 0.2346E+01, 0.1283E+00)( -0.2908E-03, 0.5376E-02)( 0.4084E+01, 0.3062E+01)( ( 0.5690E+00, 0.1318E+00)( -0.1810E+00, 0.1885E+00)( 0.7498E+00, 0.2493E+01)( 0.9609E+00, 0.2618E+00)( 0.2371E+01, 0.1338E+00)( -0.1191E-02, 0.3227E-02)( 0.3900E+01, 0.3081E+01)( ( 0.5976E+00, 0.1318E+00)( -0.1700E+00, 0.1810E+00)( 0.5464E+00, 0.2466E+01)( 0.9898E+00, 0.2727E+00)( 0.2394E+01, 0.1386E+00)( -0.1486E-02, 0.1558E-02)( 0.3759E+01, 0.3060E+01)( ( 0.6209E+00, 0.1318E+00)( -0.1607E+00, 0.1752E+00)( 0.3928E+00, 0.2420E+01)( 0.1015E+01, 0.2826E+00)( 0.2413E+01, 0.1427E+00)( -0.1526E-02, 0.3437E-03)( 0.3659E+01, 0.3021E+01)( ( 0.6389E+00, 0.1318E+00)( -0.1533E+00, 0.1712E+00)( 0.2848E+00, 0.2373E+01)( 0.1036E+01, 0.2913E+00)( 0.2429E+01, 0.1462E+00)( -0.1487E-02, -0.4879E-03)( 0.3595E+01, 0.2981E+01)( ( 0.6514E+00, 0.1318E+00)( -0.1481E+00, 0.1686E+00)( 0.2160E+00, 0.2334E+01)( 0.1051E+01, 0.2980E+00)( 0.2440E+01, 0.1487E+00)( -0.1449E-02, -0.1012E-02)( 0.3557E+01, 0.2948E+01)( ( 0.6584E+00, 0.1318E+00)( -0.1451E+00, 0.1674E+00)( 0.1802E+00, 0.2311E+01)( 0.1059E+01, 0.3020E+00)( 0.2446E+01, 0.1501E+00)( -0.1431E-02, -0.1287E-02)( 0.3539E+01, 0.2929E+01)( ( 0.6635E+00, 0.1318E+00)( -0.1430E+00, 0.1665E+00)( 0.1556E+00, 0.2293E+01)( 0.1065E+01, 0.3051E+00)( 0.2450E+01, 0.1512E+00)( -0.1421E-02, -0.1478E-02)( 0.3527E+01, 0.2914E+01)( ( 0.6771E+00, 0.1318E+00)( -0.1371E+00, 0.1644E+00)( 0.9439E-01, 0.2243E+01)( 0.1082E+01, 0.3140E+00)( 0.2463E+01, 0.1543E+00)( -0.1420E-02, -0.1975E-02)( 0.3501E+01, 0.2874E+01)( ( 0.6984E+00, 0.1318E+00)( -0.1283E+00, 0.1622E+00)( 0.1622E-01, 0.2163E+01)( 0.1109E+01, 0.3301E+00)( 0.2483E+01, 0.1595E+00)( -0.1523E-02, -0.2731E-02)( 0.3478E+01, 0.2812E+01)( ( 0.7223E+00, 0.1318E+00)( -0.1189E+00, 0.1610E+00)( -0.4791E-01, 0.2077E+01)( 0.1139E+01, 0.3513E+00)( 0.2505E+01, 0.1662E+00)( -0.1812E-02, -0.3696E-02)( 0.3476E+01, 0.2752E+01)( ( 0.7425E+00, 0.1318E+00)( -0.1120E+00, 0.1610E+00)( -0.8758E-01, 0.2015E+01)( 0.1163E+01, 0.3720E+00)( 0.2525E+01, 0.1724E+00)( -0.2148E-02, -0.4752E-02)( 0.3486E+01, 0.2715E+01)( ( 0.7574E+00, 0.1318E+00)( -0.1076E+00, 0.1614E+00)( -0.1123E+00, 0.1977E+01)( 0.1180E+01, 0.3886E+00)( 0.2539E+01, 0.1774E+00)( -0.2379E-02, -0.5724E-02)( 0.3497E+01, 0.2698E+01)( ( 0.7499E+00, 0.1224E+00)( -0.1093E+00, 0.1583E+00)( -0.1244E+00, 0.2009E+01)( 0.1183E+01, 0.3692E+00)( 0.2535E+01, 0.1657E+00)( -0.2892E-02, -0.5025E-02)( 0.3481E+01, 0.2697E+01)( ( 0.7499E+00, 0.1035E+00)( -0.1075E+00, 0.1524E+00)( -0.1751E+00, 0.2024E+01)( 0.1205E+01, 0.3459E+00)( 0.2541E+01, 0.1470E+00)( -0.4182E-02, -0.4357E-02)( 0.3460E+01, 0.2665E+01)( ( 0.7499E+00, 0.8470E-01)( -0.1036E+00, 0.1458E+00)( -0.2276E+00, 0.2013E+01)( 0.1231E+01, 0.3203E+00)( 0.2548E+01, 0.1276E+00)( -0.5480E-02, -0.3095E-02)( 0.3442E+01, 0.2604E+01)( ( 0.7499E+00, 0.6588E-01)( -0.9649E-01, 0.1379E+00)( -0.2802E+00, 0.1955E+01)( 0.1261E+01, 0.2914E+00)( 0.2555E+01, 0.1072E+00)( -0.6652E-02, -0.8491E-03)( 0.3432E+01, 0.2491E+01)( ( 0.7499E+00, 0.4706E-01)( -0.8402E-01, 0.1273E+00)( -0.3298E+00, 0.1812E+01)( 0.1297E+01, 0.2570E+00)( 0.2562E+01, 0.8488E-01)( -0.7350E-02, 0.3088E-02)( 0.3438E+01, 0.2285E+01)( ( 0.7499E+00, 0.2823E-01)( -0.6210E-01, 0.1101E+00)( -0.3696E+00, 0.1510E+01)( 0.1347E+01, 0.2129E+00)( 0.2571E+01, 0.5917E-01)( -0.6483E-02, 0.1011E-01)( 0.3479E+01, 0.1902E+01)( ( 0.7499E+00, 0.9412E-02)( -0.2128E-01, 0.7497E-01)( -0.3716E+00, 0.9301E+00)( 0.1428E+01, 0.1575E+00)( 0.2580E+01, 0.2671E-01)( 0.2019E-02, 0.2442E-01)( 0.3617E+01, 0.1214E+01)( #Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kk # I1 : 50 # ISPIN : 1 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( -0.3203E+00, -0.2906E-03)( -0.7575E+00, -0.5231E-03)( -0.1009E+01, -0.5061E-03)( -0.1154E+01, -0.4185E-03)( 0.4707E-02, 0.2276E-04)( -0.3236E+01, -0.1716E-02)( ( -0.1200E+01, 0.1703E-01)( -0.3203E+00, -0.1476E-02)( -0.7575E+00, -0.2656E-02)( -0.1009E+01, -0.2570E-02)( -0.1154E+01, -0.2125E-02)( 0.4706E-02, 0.1156E-03)( -0.3236E+01, -0.8712E-02)( ( -0.1200E+01, 0.3914E-01)( -0.3203E+00, -0.3390E-02)( -0.7574E+00, -0.6103E-02)( -0.1009E+01, -0.5906E-02)( -0.1154E+01, -0.4883E-02)( 0.4700E-02, 0.2658E-03)( -0.3235E+01, -0.2002E-01)( ( -0.1200E+01, 0.6588E-01)( -0.3202E+00, -0.5700E-02)( -0.7572E+00, -0.1026E-01)( -0.1008E+01, -0.9931E-02)( -0.1154E+01, -0.8213E-02)( 0.4686E-02, 0.4478E-03)( -0.3235E+01, -0.3366E-01)( ( -0.1200E+01, 0.9262E-01)( -0.3200E+00, -0.8000E-02)( -0.7570E+00, -0.1441E-01)( -0.1008E+01, -0.1394E-01)( -0.1154E+01, -0.1154E-01)( 0.4666E-02, 0.6296E-03)( -0.3234E+01, -0.4726E-01)( ( -0.1200E+01, 0.1147E+00)( -0.3199E+00, -0.9895E-02)( -0.7568E+00, -0.1782E-01)( -0.1008E+01, -0.1725E-01)( -0.1154E+01, -0.1428E-01)( 0.4646E-02, 0.7795E-03)( -0.3234E+01, -0.5847E-01)( ( -0.1200E+01, 0.1284E+00)( -0.3197E+00, -0.1106E-01)( -0.7566E+00, -0.1992E-01)( -0.1008E+01, -0.1930E-01)( -0.1153E+01, -0.1597E-01)( 0.4631E-02, 0.8717E-03)( -0.3233E+01, -0.6538E-01)( ( -0.1198E+01, 0.1318E+00)( -0.3198E+00, -0.1136E-01)( -0.7568E+00, -0.2046E-01)( -0.1008E+01, -0.1981E-01)( -0.1154E+01, -0.1639E-01)( 0.4639E-02, 0.8960E-03)( -0.3234E+01, -0.6714E-01)( ( -0.1191E+01, 0.1318E+00)( -0.3204E+00, -0.1143E-01)( -0.7579E+00, -0.2056E-01)( -0.1009E+01, -0.1989E-01)( -0.1155E+01, -0.1644E-01)( 0.4686E-02, 0.9039E-03)( -0.3237E+01, -0.6742E-01)( ( -0.1179E+01, 0.1318E+00)( -0.3215E+00, -0.1156E-01)( -0.7598E+00, -0.2075E-01)( -0.1011E+01, -0.2002E-01)( -0.1156E+01, -0.1652E-01)( 0.4771E-02, 0.9184E-03)( -0.3244E+01, -0.6793E-01)( ( -0.1161E+01, 0.1318E+00)( -0.3231E+00, -0.1175E-01)( -0.7626E+00, -0.2102E-01)( -0.1014E+01, -0.2022E-01)( -0.1158E+01, -0.1664E-01)( 0.4896E-02, 0.9400E-03)( -0.3253E+01, -0.6869E-01)( ( -0.1138E+01, 0.1318E+00)( -0.3252E+00, -0.1200E-01)( -0.7664E+00, -0.2140E-01)( -0.1017E+01, -0.2049E-01)( -0.1161E+01, -0.1680E-01)( 0.5062E-02, 0.9699E-03)( -0.3265E+01, -0.6971E-01)( ( -0.1109E+01, 0.1318E+00)( -0.3278E+00, -0.1232E-01)( -0.7710E+00, -0.2187E-01)( -0.1022E+01, -0.2083E-01)( -0.1165E+01, -0.1700E-01)( 0.5271E-02, 0.1009E-02)( -0.3280E+01, -0.7102E-01)( ( -0.1075E+01, 0.1318E+00)( -0.3309E+00, -0.1273E-01)( -0.7766E+00, -0.2247E-01)( -0.1027E+01, -0.2125E-01)( -0.1169E+01, -0.1725E-01)( 0.5528E-02, 0.1061E-02)( -0.3299E+01, -0.7264E-01)( ( -0.1037E+01, 0.1318E+00)( -0.3347E+00, -0.1324E-01)( -0.7832E+00, -0.2319E-01)( -0.1033E+01, -0.2177E-01)( -0.1174E+01, -0.1755E-01)( 0.5838E-02, 0.1126E-02)( -0.3320E+01, -0.7462E-01)( ( -0.9938E+00, 0.1318E+00)( -0.3391E+00, -0.1385E-01)( -0.7909E+00, -0.2407E-01)( -0.1041E+01, -0.2238E-01)( -0.1180E+01, -0.1791E-01)( 0.6207E-02, 0.1210E-02)( -0.3344E+01, -0.7700E-01)( ( -0.9464E+00, 0.1318E+00)( -0.3441E+00, -0.1459E-01)( -0.7996E+00, -0.2514E-01)( -0.1049E+01, -0.2311E-01)( -0.1187E+01, -0.1833E-01)( 0.6645E-02, 0.1318E-02)( -0.3372E+01, -0.7985E-01)( ( -0.8949E+00, 0.1318E+00)( -0.3499E+00, -0.1550E-01)( -0.8096E+00, -0.2641E-01)( -0.1058E+01, -0.2397E-01)( -0.1194E+01, -0.1881E-01)( 0.7164E-02, 0.1456E-02)( -0.3404E+01, -0.8323E-01)( ( -0.8397E+00, 0.1318E+00)( -0.3565E+00, -0.1660E-01)( -0.8208E+00, -0.2795E-01)( -0.1068E+01, -0.2499E-01)( -0.1202E+01, -0.1937E-01)( 0.7781E-02, 0.1636E-02)( -0.3439E+01, -0.8728E-01)( ( -0.7810E+00, 0.1318E+00)( -0.3640E+00, -0.1797E-01)( -0.8334E+00, -0.2982E-01)( -0.1079E+01, -0.2620E-01)( -0.1211E+01, -0.2002E-01)( 0.8518E-02, 0.1872E-02)( -0.3479E+01, -0.9215E-01)( ( -0.7193E+00, 0.1318E+00)( -0.3725E+00, -0.1970E-01)( -0.8476E+00, -0.3214E-01)( 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0.1804E-01, 0.8150E-02)( -0.3828E+01, -0.1709E+00)( ( -0.3060E+00, 0.1318E+00)( -0.4541E+00, -0.6218E-01)( -0.9792E+00, -0.8102E-01)( -0.1198E+01, -0.5140E-01)( -0.1295E+01, -0.3144E-01)( 0.2066E-01, 0.1261E-01)( -0.3906E+01, -0.2134E+00)( ( -0.2339E+00, 0.1318E+00)( -0.4610E+00, -0.8499E-01)( -0.1002E+01, -0.1105E+00)( -0.1220E+01, -0.6445E-01)( -0.1309E+01, -0.3654E-01)( 0.2146E-01, 0.2018E-01)( -0.3971E+01, -0.2763E+00)( ( -0.1620E+00, 0.1318E+00)( -0.4556E+00, -0.9953E-01)( -0.1006E+01, -0.1426E+00)( -0.1236E+01, -0.8211E-01)( -0.1322E+01, -0.4245E-01)( 0.1626E-01, 0.2895E-01)( -0.4004E+01, -0.3377E+00)( ( -0.9077E-01, 0.1318E+00)( -0.4543E+00, -0.9810E-01)( -0.9991E+00, -0.1536E+00)( -0.1244E+01, -0.9410E-01)( -0.1333E+01, -0.4574E-01)( 0.5621E-02, 0.3109E-01)( -0.4024E+01, -0.3604E+00)( ( -0.2059E-01, 0.1318E+00)( -0.4688E+00, -0.9394E-01)( -0.1010E+01, -0.1478E+00)( -0.1256E+01, -0.9625E-01)( -0.1346E+01, -0.4670E-01)( -0.3183E-03, 0.2586E-01)( -0.4081E+01, -0.3588E+00)( ( 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-0.5513E+00, -0.3311E+00)( -0.1142E+01, -0.4290E+00)( -0.1455E+01, -0.3022E+00)( -0.1538E+01, -0.1378E+00)( -0.3766E-01, 0.4124E-01)( -0.4725E+01, -0.1159E+01)( ( 0.7499E+00, 0.1224E+00)( -0.5527E+00, -0.3226E+00)( -0.1140E+01, -0.4226E+00)( -0.1455E+01, -0.2972E+00)( -0.1538E+01, -0.1336E+00)( -0.3819E-01, 0.4257E-01)( -0.4723E+01, -0.1133E+01)( ( 0.7499E+00, 0.1035E+00)( -0.5632E+00, -0.3121E+00)( -0.1144E+01, -0.4106E+00)( -0.1459E+01, -0.2893E+00)( -0.1541E+01, -0.1270E+00)( -0.4042E-01, 0.4333E-01)( -0.4747E+01, -0.1096E+01)( ( 0.7499E+00, 0.8470E-01)( -0.5756E+00, -0.2993E+00)( -0.1150E+01, -0.3943E+00)( -0.1464E+01, -0.2790E+00)( -0.1544E+01, -0.1193E+00)( -0.4307E-01, 0.4325E-01)( -0.4776E+01, -0.1049E+01)( ( 0.7499E+00, 0.6588E-01)( -0.5919E+00, -0.2839E+00)( -0.1159E+01, -0.3710E+00)( -0.1470E+01, -0.2641E+00)( -0.1548E+01, -0.1098E+00)( -0.4633E-01, 0.4170E-01)( -0.4815E+01, -0.9870E+00)( ( 0.7499E+00, 0.4706E-01)( -0.6166E+00, -0.2654E+00)( -0.1177E+01, -0.3349E+00)( -0.1477E+01, -0.2409E+00)( -0.1552E+01, -0.9678E-01)( -0.5056E-01, 0.3754E-01)( -0.4874E+01, -0.9005E+00)( ( 0.7499E+00, 0.2823E-01)( -0.6607E+00, -0.2441E+00)( -0.1213E+01, -0.2753E+00)( -0.1488E+01, -0.2026E+00)( -0.1558E+01, -0.7688E-01)( -0.5642E-01, 0.2855E-01)( -0.4976E+01, -0.7704E+00)( ( 0.7499E+00, 0.9412E-02)( -0.7700E+00, -0.2360E+00)( -0.1288E+01, -0.1708E+00)( -0.1521E+01, -0.1404E+00)( -0.1562E+01, -0.4075E-01)( -0.6652E-01, 0.9009E-02)( -0.5208E+01, -0.5790E+00)( #Vac0 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kk # I1 : 50 # ISPIN : 2 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( 0.3203E+00, 0.2906E-03)( 0.7575E+00, 0.5231E-03)( 0.1009E+01, 0.5061E-03)( 0.1154E+01, 0.4185E-03)( -0.4707E-02, -0.2276E-04)( 0.3236E+01, 0.1716E-02)( ( -0.1200E+01, 0.1703E-01)( 0.3203E+00, 0.1476E-02)( 0.7575E+00, 0.2656E-02)( 0.1009E+01, 0.2570E-02)( 0.1154E+01, 0.2125E-02)( -0.4706E-02, -0.1156E-03)( 0.3236E+01, 0.8712E-02)( ( -0.1200E+01, 0.3914E-01)( 0.3203E+00, 0.3390E-02)( 0.7574E+00, 0.6103E-02)( 0.1009E+01, 0.5906E-02)( 0.1154E+01, 0.4883E-02)( -0.4700E-02, -0.2658E-03)( 0.3235E+01, 0.2002E-01)( ( -0.1200E+01, 0.6588E-01)( 0.3202E+00, 0.5700E-02)( 0.7572E+00, 0.1026E-01)( 0.1008E+01, 0.9931E-02)( 0.1154E+01, 0.8213E-02)( -0.4686E-02, -0.4478E-03)( 0.3235E+01, 0.3366E-01)( ( -0.1200E+01, 0.9262E-01)( 0.3200E+00, 0.8000E-02)( 0.7570E+00, 0.1441E-01)( 0.1008E+01, 0.1394E-01)( 0.1154E+01, 0.1154E-01)( -0.4666E-02, -0.6296E-03)( 0.3234E+01, 0.4726E-01)( ( -0.1200E+01, 0.1147E+00)( 0.3199E+00, 0.9895E-02)( 0.7568E+00, 0.1782E-01)( 0.1008E+01, 0.1725E-01)( 0.1154E+01, 0.1428E-01)( -0.4646E-02, -0.7795E-03)( 0.3234E+01, 0.5847E-01)( ( -0.1200E+01, 0.1284E+00)( 0.3197E+00, 0.1106E-01)( 0.7566E+00, 0.1992E-01)( 0.1008E+01, 0.1930E-01)( 0.1153E+01, 0.1597E-01)( -0.4631E-02, -0.8717E-03)( 0.3233E+01, 0.6538E-01)( ( -0.1198E+01, 0.1318E+00)( 0.3198E+00, 0.1136E-01)( 0.7568E+00, 0.2046E-01)( 0.1008E+01, 0.1981E-01)( 0.1154E+01, 0.1639E-01)( -0.4639E-02, -0.8960E-03)( 0.3234E+01, 0.6714E-01)( ( -0.1191E+01, 0.1318E+00)( 0.3204E+00, 0.1143E-01)( 0.7579E+00, 0.2056E-01)( 0.1009E+01, 0.1989E-01)( 0.1155E+01, 0.1644E-01)( -0.4686E-02, -0.9039E-03)( 0.3237E+01, 0.6742E-01)( ( -0.1179E+01, 0.1318E+00)( 0.3215E+00, 0.1156E-01)( 0.7598E+00, 0.2075E-01)( 0.1011E+01, 0.2002E-01)( 0.1156E+01, 0.1652E-01)( -0.4771E-02, -0.9184E-03)( 0.3244E+01, 0.6793E-01)( ( -0.1161E+01, 0.1318E+00)( 0.3231E+00, 0.1175E-01)( 0.7626E+00, 0.2102E-01)( 0.1014E+01, 0.2022E-01)( 0.1158E+01, 0.1664E-01)( -0.4896E-02, -0.9400E-03)( 0.3253E+01, 0.6869E-01)( ( -0.1138E+01, 0.1318E+00)( 0.3252E+00, 0.1200E-01)( 0.7664E+00, 0.2140E-01)( 0.1017E+01, 0.2049E-01)( 0.1161E+01, 0.1680E-01)( -0.5062E-02, -0.9699E-03)( 0.3265E+01, 0.6971E-01)( ( -0.1109E+01, 0.1318E+00)( 0.3278E+00, 0.1232E-01)( 0.7710E+00, 0.2187E-01)( 0.1022E+01, 0.2083E-01)( 0.1165E+01, 0.1700E-01)( -0.5271E-02, -0.1009E-02)( 0.3280E+01, 0.7102E-01)( ( -0.1075E+01, 0.1318E+00)( 0.3309E+00, 0.1273E-01)( 0.7766E+00, 0.2247E-01)( 0.1027E+01, 0.2125E-01)( 0.1169E+01, 0.1725E-01)( -0.5528E-02, -0.1061E-02)( 0.3299E+01, 0.7264E-01)( ( -0.1037E+01, 0.1318E+00)( 0.3347E+00, 0.1324E-01)( 0.7832E+00, 0.2319E-01)( 0.1033E+01, 0.2177E-01)( 0.1174E+01, 0.1755E-01)( -0.5838E-02, -0.1126E-02)( 0.3320E+01, 0.7462E-01)( ( -0.9938E+00, 0.1318E+00)( 0.3391E+00, 0.1385E-01)( 0.7909E+00, 0.2407E-01)( 0.1041E+01, 0.2238E-01)( 0.1180E+01, 0.1791E-01)( -0.6207E-02, -0.1210E-02)( 0.3344E+01, 0.7700E-01)( ( -0.9464E+00, 0.1318E+00)( 0.3441E+00, 0.1459E-01)( 0.7996E+00, 0.2514E-01)( 0.1049E+01, 0.2311E-01)( 0.1187E+01, 0.1833E-01)( -0.6645E-02, -0.1318E-02)( 0.3372E+01, 0.7985E-01)( ( -0.8949E+00, 0.1318E+00)( 0.3499E+00, 0.1550E-01)( 0.8096E+00, 0.2641E-01)( 0.1058E+01, 0.2397E-01)( 0.1194E+01, 0.1881E-01)( -0.7164E-02, -0.1456E-02)( 0.3404E+01, 0.8323E-01)( ( -0.8397E+00, 0.1318E+00)( 0.3565E+00, 0.1660E-01)( 0.8208E+00, 0.2795E-01)( 0.1068E+01, 0.2499E-01)( 0.1202E+01, 0.1937E-01)( -0.7781E-02, -0.1636E-02)( 0.3439E+01, 0.8728E-01)( ( -0.7810E+00, 0.1318E+00)( 0.3640E+00, 0.1797E-01)( 0.8334E+00, 0.2982E-01)( 0.1079E+01, 0.2620E-01)( 0.1211E+01, 0.2002E-01)( -0.8518E-02, -0.1872E-02)( 0.3479E+01, 0.9215E-01)( ( -0.7193E+00, 0.1318E+00)( 0.3725E+00, 0.1970E-01)( 0.8476E+00, 0.3214E-01)( 0.1092E+01, 0.2764E-01)( 0.1220E+01, 0.2078E-01)( -0.9404E-02, -0.2190E-02)( 0.3523E+01, 0.9807E-01)( ( -0.6548E+00, 0.1318E+00)( 0.3823E+00, 0.2192E-01)( 0.8636E+00, 0.3505E-01)( 0.1106E+01, 0.2939E-01)( 0.1230E+01, 0.2168E-01)( -0.1048E-01, -0.2628E-02)( 0.3571E+01, 0.1054E+00)( ( -0.5880E+00, 0.1318E+00)( 0.3936E+00, 0.2488E-01)( 0.8816E+00, 0.3882E-01)( 0.1121E+01, 0.3155E-01)( 0.1241E+01, 0.2274E-01)( -0.1181E-01, -0.3253E-02)( 0.3626E+01, 0.1147E+00)( ( -0.5194E+00, 0.1318E+00)( 0.4065E+00, 0.2904E-01)( 0.9020E+00, 0.4392E-01)( 0.1137E+01, 0.3431E-01)( 0.1253E+01, 0.2405E-01)( -0.1346E-01, -0.4185E-02)( 0.3686E+01, 0.1271E+00)( ( -0.4492E+00, 0.1318E+00)( 0.4214E+00, 0.3527E-01)( 0.9252E+00, 0.5121E-01)( 0.1156E+01, 0.3800E-01)( 0.1266E+01, 0.2573E-01)( -0.1552E-01, -0.5658E-02)( 0.3753E+01, 0.1446E+00)( ( -0.3779E+00, 0.1318E+00)( 0.4381E+00, 0.4533E-01)( 0.9514E+00, 0.6245E-01)( 0.1176E+01, 0.4327E-01)( 0.1280E+01, 0.2803E-01)( -0.1804E-01, -0.8150E-02)( 0.3828E+01, 0.1709E+00)( ( -0.3060E+00, 0.1318E+00)( 0.4541E+00, 0.6218E-01)( 0.9792E+00, 0.8102E-01)( 0.1198E+01, 0.5140E-01)( 0.1295E+01, 0.3144E-01)( -0.2066E-01, -0.1261E-01)( 0.3906E+01, 0.2134E+00)( ( -0.2339E+00, 0.1318E+00)( 0.4610E+00, 0.8499E-01)( 0.1002E+01, 0.1105E+00)( 0.1220E+01, 0.6445E-01)( 0.1309E+01, 0.3654E-01)( -0.2146E-01, -0.2018E-01)( 0.3971E+01, 0.2763E+00)( ( -0.1620E+00, 0.1318E+00)( 0.4556E+00, 0.9953E-01)( 0.1006E+01, 0.1426E+00)( 0.1236E+01, 0.8211E-01)( 0.1322E+01, 0.4245E-01)( -0.1626E-01, -0.2895E-01)( 0.4004E+01, 0.3377E+00)( ( -0.9077E-01, 0.1318E+00)( 0.4543E+00, 0.9810E-01)( 0.9991E+00, 0.1536E+00)( 0.1244E+01, 0.9410E-01)( 0.1333E+01, 0.4574E-01)( -0.5621E-02, -0.3109E-01)( 0.4024E+01, 0.3604E+00)( ( -0.2059E-01, 0.1318E+00)( 0.4688E+00, 0.9394E-01)( 0.1010E+01, 0.1478E+00)( 0.1256E+01, 0.9625E-01)( 0.1346E+01, 0.4670E-01)( 0.3183E-03, -0.2586E-01)( 0.4081E+01, 0.3588E+00)( ( 0.4808E-01, 0.1318E+00)( 0.4915E+00, 0.9862E-01)( 0.1034E+01, 0.1490E+00)( 0.1275E+01, 0.1005E+00)( 0.1362E+01, 0.4911E-01)( 0.8016E-03, -0.2205E-01)( 0.4163E+01, 0.3752E+00)( ( 0.1148E+00, 0.1318E+00)( 0.5168E+00, 0.1092E+00)( 0.1063E+01, 0.1526E+00)( 0.1294E+01, 0.1040E+00)( 0.1377E+01, 0.5174E-01)( 0.5358E-03, -0.1991E-01)( 0.4252E+01, 0.3976E+00)( ( 0.1793E+00, 0.1318E+00)( 0.5471E+00, 0.1278E+00)( 0.1105E+01, 0.1618E+00)( 0.1320E+01, 0.1063E+00)( 0.1394E+01, 0.5386E-01)( -0.9411E-03, -0.1809E-01)( 0.4364E+01, 0.4316E+00)( ( 0.2410E+00, 0.1318E+00)( 0.5783E+00, 0.1622E+00)( 0.1153E+01, 0.1875E+00)( 0.1352E+01, 0.1146E+00)( 0.1412E+01, 0.5721E-01)( -0.4003E-02, -0.1765E-01)( 0.4492E+01, 0.5038E+00)( ( 0.2997E+00, 0.1318E+00)( 0.5960E+00, 0.2150E+00)( 0.1198E+01, 0.2356E+00)( 0.1386E+01, 0.1329E+00)( 0.1432E+01, 0.6355E-01)( -0.7801E-02, -0.1957E-01)( 0.4605E+01, 0.6275E+00)( ( 0.3550E+00, 0.1318E+00)( 0.5850E+00, 0.2710E+00)( 0.1223E+01, 0.3024E+00)( 0.1415E+01, 0.1607E+00)( 0.1450E+01, 0.7318E-01)( -0.1100E-01, -0.2407E-01)( 0.4662E+01, 0.7832E+00)( ( 0.4064E+00, 0.1318E+00)( 0.5527E+00, 0.3060E+00)( 0.1216E+01, 0.3692E+00)( 0.1434E+01, 0.1936E+00)( 0.1465E+01, 0.8474E-01)( -0.1240E-01, -0.3063E-01)( 0.4656E+01, 0.9229E+00)( ( 0.4539E+00, 0.1318E+00)( 0.5223E+00, 0.3158E+00)( 0.1187E+01, 0.4147E+00)( 0.1442E+01, 0.2258E+00)( 0.1477E+01, 0.9623E-01)( -0.1118E-01, -0.3822E-01)( 0.4617E+01, 0.1014E+01)( ( 0.4969E+00, 0.1318E+00)( 0.5048E+00, 0.3137E+00)( 0.1157E+01, 0.4361E+00)( 0.1442E+01, 0.2518E+00)( 0.1485E+01, 0.1062E+00)( -0.7109E-02, -0.4543E-01)( 0.4581E+01, 0.1062E+01)( ( 0.5354E+00, 0.1318E+00)( 0.4978E+00, 0.3101E+00)( 0.1135E+01, 0.4433E+00)( 0.1437E+01, 0.2696E+00)( 0.1491E+01, 0.1139E+00)( -0.8999E-03, -0.5085E-01)( 0.4560E+01, 0.1086E+01)( ( 0.5690E+00, 0.1318E+00)( 0.4961E+00, 0.3080E+00)( 0.1121E+01, 0.4446E+00)( 0.1432E+01, 0.2800E+00)( 0.1495E+01, 0.1194E+00)( 0.6012E-02, -0.5391E-01)( 0.4551E+01, 0.1098E+01)( ( 0.5976E+00, 0.1318E+00)( 0.4969E+00, 0.3066E+00)( 0.1113E+01, 0.4434E+00)( 0.1429E+01, 0.2855E+00)( 0.1499E+01, 0.1230E+00)( 0.1243E-01, -0.5498E-01)( 0.4551E+01, 0.1104E+01)( ( 0.6209E+00, 0.1318E+00)( 0.4992E+00, 0.3056E+00)( 0.1109E+01, 0.4410E+00)( 0.1428E+01, 0.2883E+00)( 0.1503E+01, 0.1253E+00)( 0.1771E-01, -0.5478E-01)( 0.4557E+01, 0.1105E+01)( ( 0.6389E+00, 0.1318E+00)( 0.5024E+00, 0.3050E+00)( 0.1107E+01, 0.4383E+00)( 0.1429E+01, 0.2898E+00)( 0.1506E+01, 0.1267E+00)( 0.2163E-01, -0.5398E-01)( 0.4566E+01, 0.1106E+01)( ( 0.6514E+00, 0.1318E+00)( 0.5055E+00, 0.3048E+00)( 0.1106E+01, 0.4359E+00)( 0.1430E+01, 0.2907E+00)( 0.1509E+01, 0.1276E+00)( 0.2422E-01, -0.5311E-01)( 0.4575E+01, 0.1106E+01)( ( 0.6584E+00, 0.1318E+00)( 0.5075E+00, 0.3048E+00)( 0.1107E+01, 0.4345E+00)( 0.1430E+01, 0.2911E+00)( 0.1510E+01, 0.1280E+00)( 0.2560E-01, -0.5252E-01)( 0.4580E+01, 0.1106E+01)( ( 0.6635E+00, 0.1318E+00)( 0.5091E+00, 0.3049E+00)( 0.1107E+01, 0.4334E+00)( 0.1431E+01, 0.2913E+00)( 0.1512E+01, 0.1283E+00)( 0.2656E-01, -0.5206E-01)( 0.4585E+01, 0.1106E+01)( ( 0.6771E+00, 0.1318E+00)( 0.5141E+00, 0.3057E+00)( 0.1109E+01, 0.4306E+00)( 0.1433E+01, 0.2920E+00)( 0.1515E+01, 0.1292E+00)( 0.2899E-01, -0.5065E-01)( 0.4600E+01, 0.1107E+01)( ( 0.6984E+00, 0.1318E+00)( 0.5232E+00, 0.3088E+00)( 0.1115E+01, 0.4268E+00)( 0.1437E+01, 0.2933E+00)( 0.1520E+01, 0.1307E+00)( 0.3222E-01, -0.4813E-01)( 0.4628E+01, 0.1112E+01)( ( 0.7223E+00, 0.1318E+00)( 0.5346E+00, 0.3153E+00)( 0.1124E+01, 0.4251E+00)( 0.1444E+01, 0.2957E+00)( 0.1527E+01, 0.1330E+00)( 0.3497E-01, -0.4515E-01)( 0.4666E+01, 0.1124E+01)( ( 0.7425E+00, 0.1318E+00)( 0.5444E+00, 0.3236E+00)( 0.1134E+01, 0.4264E+00)( 0.1451E+01, 0.2989E+00)( 0.1534E+01, 0.1355E+00)( 0.3667E-01, -0.4278E-01)( 0.4700E+01, 0.1142E+01)( ( 0.7574E+00, 0.1318E+00)( 0.5513E+00, 0.3311E+00)( 0.1142E+01, 0.4290E+00)( 0.1455E+01, 0.3022E+00)( 0.1538E+01, 0.1378E+00)( 0.3766E-01, -0.4124E-01)( 0.4725E+01, 0.1159E+01)( ( 0.7499E+00, 0.1224E+00)( 0.5527E+00, 0.3226E+00)( 0.1140E+01, 0.4226E+00)( 0.1455E+01, 0.2972E+00)( 0.1538E+01, 0.1336E+00)( 0.3819E-01, -0.4257E-01)( 0.4723E+01, 0.1133E+01)( ( 0.7499E+00, 0.1035E+00)( 0.5632E+00, 0.3121E+00)( 0.1144E+01, 0.4106E+00)( 0.1459E+01, 0.2893E+00)( 0.1541E+01, 0.1270E+00)( 0.4042E-01, -0.4333E-01)( 0.4747E+01, 0.1096E+01)( ( 0.7499E+00, 0.8470E-01)( 0.5756E+00, 0.2993E+00)( 0.1150E+01, 0.3943E+00)( 0.1464E+01, 0.2790E+00)( 0.1544E+01, 0.1193E+00)( 0.4307E-01, -0.4325E-01)( 0.4776E+01, 0.1049E+01)( ( 0.7499E+00, 0.6588E-01)( 0.5919E+00, 0.2839E+00)( 0.1159E+01, 0.3710E+00)( 0.1470E+01, 0.2641E+00)( 0.1548E+01, 0.1098E+00)( 0.4633E-01, -0.4170E-01)( 0.4815E+01, 0.9870E+00)( ( 0.7499E+00, 0.4706E-01)( 0.6166E+00, 0.2654E+00)( 0.1177E+01, 0.3349E+00)( 0.1477E+01, 0.2409E+00)( 0.1552E+01, 0.9678E-01)( 0.5056E-01, -0.3754E-01)( 0.4874E+01, 0.9005E+00)( ( 0.7499E+00, 0.2823E-01)( 0.6607E+00, 0.2441E+00)( 0.1213E+01, 0.2753E+00)( 0.1488E+01, 0.2026E+00)( 0.1558E+01, 0.7688E-01)( 0.5642E-01, -0.2855E-01)( 0.4976E+01, 0.7704E+00)( ( 0.7499E+00, 0.9412E-02)( 0.7700E+00, 0.2360E+00)( 0.1288E+01, 0.1708E+00)( 0.1521E+01, 0.1404E+00)( 0.1562E+01, 0.4075E-01)( 0.6652E-01, -0.9009E-02)( 0.5208E+01, 0.5790E+00)( #Te52 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kk # I1 : 51 # ISPIN : 1 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( -0.3567E+00, -0.8309E-03)( -0.6422E+00, -0.9899E-03)( 0.1137E+01, -0.9738E-02)( -0.1606E+01, -0.8397E-03)( -0.1059E-01, 0.1752E-04)( 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-0.3157E+00)( -0.2465E+01, -0.1549E+00)( 0.1511E-02, 0.2291E-02)( -0.3498E+01, -0.2866E+01)( ( 0.6984E+00, 0.1318E+00)( 0.1275E+00, -0.1620E+00)( -0.9098E-02, -0.2154E+01)( -0.1112E+01, -0.3320E+00)( -0.2485E+01, -0.1602E+00)( 0.1622E-02, 0.3061E-02)( -0.3478E+01, -0.2805E+01)( ( 0.7223E+00, 0.1318E+00)( 0.1183E+00, -0.1609E+00)( 0.5251E-01, -0.2070E+01)( -0.1142E+01, -0.3535E+00)( -0.2508E+01, -0.1669E+00)( 0.1910E-02, 0.4058E-02)( -0.3477E+01, -0.2747E+01)( ( 0.7425E+00, 0.1318E+00)( 0.1114E+00, -0.1609E+00)( 0.9123E-01, -0.2009E+01)( -0.1167E+01, -0.3745E+00)( -0.2527E+01, -0.1733E+00)( 0.2227E-02, 0.5149E-02)( -0.3489E+01, -0.2713E+01)( ( 0.7574E+00, 0.1318E+00)( 0.1071E+00, -0.1613E+00)( 0.1161E+00, -0.1973E+01)( -0.1183E+01, -0.3912E+00)( -0.2542E+01, -0.1783E+00)( 0.2429E-02, 0.6144E-02)( -0.3500E+01, -0.2697E+01)( ( 0.7499E+00, 0.1224E+00)( 0.1088E+00, -0.1583E+00)( 0.1269E+00, -0.2004E+01)( -0.1186E+01, -0.3718E+00)( -0.2538E+01, -0.1666E+00)( 0.2974E-02, 0.5453E-02)( -0.3485E+01, -0.2695E+01)( ( 0.7499E+00, 0.1035E+00)( 0.1070E+00, -0.1525E+00)( 0.1743E+00, -0.2020E+01)( -0.1209E+01, -0.3487E+00)( -0.2544E+01, -0.1479E+00)( 0.4318E-02, 0.4832E-02)( -0.3467E+01, -0.2665E+01)( ( 0.7499E+00, 0.8470E-01)( 0.1031E+00, -0.1460E+00)( 0.2208E+00, -0.2011E+01)( -0.1234E+01, -0.3234E+00)( -0.2551E+01, -0.1286E+00)( 0.5716E-02, 0.3634E-02)( -0.3456E+01, -0.2605E+01)( ( 0.7499E+00, 0.6588E-01)( 0.9600E-01, -0.1383E+00)( 0.2622E+00, -0.1957E+01)( -0.1265E+01, -0.2949E+00)( -0.2558E+01, -0.1082E+00)( 0.7079E-02, 0.1471E-02)( -0.3457E+01, -0.2497E+01)( ( 0.7499E+00, 0.4706E-01)( 0.8360E-01, -0.1279E+00)( 0.2891E+00, -0.1823E+01)( -0.1302E+01, -0.2613E+00)( -0.2566E+01, -0.8610E-01)( 0.8133E-02, -0.2385E-02)( -0.3487E+01, -0.2301E+01)( ( 0.7499E+00, 0.2823E-01)( 0.6207E-01, -0.1105E+00)( 0.2755E+00, -0.1539E+01)( -0.1353E+01, -0.2185E+00)( -0.2575E+01, -0.6060E-01)( 0.7861E-02, -0.9444E-02)( -0.3583E+01, -0.1938E+01)( ( 0.7499E+00, 0.9412E-02)( 0.2363E-01, -0.7553E-01)( 0.1196E+00, -0.9374E+00)( -0.1441E+01, -0.1626E+00)( -0.2587E+01, -0.2755E-01)( -0.2494E-03, -0.2396E-01)( -0.3885E+01, -0.1227E+01)( #Te52 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kk # I1 : 51 # ISPIN : 2 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( 0.3567E+00, 0.8309E-03)( 0.6422E+00, 0.9899E-03)( -0.1137E+01, 0.9738E-02)( 0.1606E+01, 0.8397E-03)( 0.1059E-01, -0.1752E-04)( 0.1478E+01, 0.1238E-01)( ( -0.1200E+01, 0.1703E-01)( 0.3567E+00, 0.4218E-02)( 0.6422E+00, 0.5026E-02)( -0.1136E+01, 0.4944E-01)( 0.1606E+01, 0.4264E-02)( 0.1058E-01, -0.8862E-04)( 0.1479E+01, 0.6286E-01)( ( -0.1200E+01, 0.3914E-01)( 0.3564E+00, 0.9683E-02)( 0.6421E+00, 0.1154E-01)( -0.1132E+01, 0.1134E+00)( 0.1606E+01, 0.9794E-02)( 0.1057E-01, -0.2000E-03)( 0.1483E+01, 0.1442E+00)( ( -0.1200E+01, 0.6588E-01)( 0.3559E+00, 0.1624E-01)( 0.6418E+00, 0.1938E-01)( -0.1122E+01, 0.1899E+00)( 0.1606E+01, 0.1646E-01)( 0.1053E-01, -0.3243E-03)( 0.1492E+01, 0.2417E+00)( ( -0.1200E+01, 0.9262E-01)( 0.3551E+00, 0.2273E-01)( 0.6414E+00, 0.2717E-01)( -0.1107E+01, 0.2651E+00)( 0.1605E+01, 0.2310E-01)( 0.1049E-01, -0.4345E-03)( 0.1506E+01, 0.3377E+00)( ( -0.1200E+01, 0.1147E+00)( 0.3542E+00, 0.2803E-01)( 0.6409E+00, 0.3356E-01)( -0.1091E+01, 0.3260E+00)( 0.1605E+01, 0.2856E-01)( 0.1045E-01, -0.5156E-03)( 0.1520E+01, 0.4156E+00)( ( -0.1200E+01, 0.1284E+00)( 0.3536E+00, 0.3128E-01)( 0.6405E+00, 0.3749E-01)( -0.1080E+01, 0.3628E+00)( 0.1605E+01, 0.3193E-01)( 0.1043E-01, -0.5618E-03)( 0.1530E+01, 0.4630E+00)( ( -0.1198E+01, 0.1318E+00)( 0.3538E+00, 0.3215E-01)( 0.6409E+00, 0.3850E-01)( -0.1073E+01, 0.3703E+00)( 0.1605E+01, 0.3278E-01)( 0.1042E-01, -0.5701E-03)( 0.1538E+01, 0.4732E+00)( ( -0.1191E+01, 0.1318E+00)( 0.3555E+00, 0.3251E-01)( 0.6429E+00, 0.3871E-01)( -0.1054E+01, 0.3643E+00)( 0.1607E+01, 0.3286E-01)( 0.1040E-01, -0.5595E-03)( 0.1562E+01, 0.4678E+00)( ( -0.1179E+01, 0.1318E+00)( 0.3585E+00, 0.3317E-01)( 0.6465E+00, 0.3909E-01)( -0.1022E+01, 0.3539E+00)( 0.1610E+01, 0.3302E-01)( 0.1036E-01, -0.5419E-03)( 0.1604E+01, 0.4586E+00)( ( -0.1161E+01, 0.1318E+00)( 0.3629E+00, 0.3417E-01)( 0.6518E+00, 0.3967E-01)( -0.9770E+00, 0.3397E+00)( 0.1615E+01, 0.3326E-01)( 0.1030E-01, -0.5196E-03)( 0.1663E+01, 0.4463E+00)( ( -0.1138E+01, 0.1318E+00)( 0.3689E+00, 0.3556E-01)( 0.6588E+00, 0.4046E-01)( -0.9212E+00, 0.3227E+00)( 0.1621E+01, 0.3358E-01)( 0.1022E-01, -0.4952E-03)( 0.1737E+01, 0.4318E+00)( ( -0.1109E+01, 0.1318E+00)( 0.3766E+00, 0.3739E-01)( 0.6676E+00, 0.4148E-01)( -0.8564E+00, 0.3038E+00)( 0.1628E+01, 0.3399E-01)( 0.1013E-01, -0.4709E-03)( 0.1826E+01, 0.4161E+00)( ( -0.1075E+01, 0.1318E+00)( 0.3861E+00, 0.3976E-01)( 0.6782E+00, 0.4278E-01)( -0.7847E+00, 0.2838E+00)( 0.1637E+01, 0.3450E-01)( 0.1002E-01, -0.4485E-03)( 0.1926E+01, 0.4004E+00)( ( -0.1037E+01, 0.1318E+00)( 0.3977E+00, 0.4281E-01)( 0.6908E+00, 0.4438E-01)( -0.7080E+00, 0.2636E+00)( 0.1647E+01, 0.3511E-01)( 0.9901E-02, -0.4289E-03)( 0.2037E+01, 0.3855E+00)( ( -0.9938E+00, 0.1318E+00)( 0.4117E+00, 0.4669E-01)( 0.7054E+00, 0.4634E-01)( -0.6280E+00, 0.2439E+00)( 0.1658E+01, 0.3583E-01)( 0.9770E-02, -0.4127E-03)( 0.2157E+01, 0.3723E+00)( ( -0.9464E+00, 0.1318E+00)( 0.4286E+00, 0.5167E-01)( 0.7223E+00, 0.4872E-01)( -0.5464E+00, 0.2251E+00)( 0.1671E+01, 0.3667E-01)( 0.9629E-02, -0.4004E-03)( 0.2285E+01, 0.3617E+00)( ( -0.8949E+00, 0.1318E+00)( 0.4489E+00, 0.5810E-01)( 0.7416E+00, 0.5158E-01)( -0.4644E+00, 0.2075E+00)( 0.1686E+01, 0.3763E-01)( 0.9479E-02, -0.3924E-03)( 0.2421E+01, 0.3545E+00)( ( -0.8397E+00, 0.1318E+00)( 0.4735E+00, 0.6653E-01)( 0.7636E+00, 0.5504E-01)( -0.3829E+00, 0.1915E+00)( 0.1702E+01, 0.3872E-01)( 0.9320E-02, -0.3896E-03)( 0.2565E+01, 0.3514E+00)( ( -0.7810E+00, 0.1318E+00)( 0.5034E+00, 0.7778E-01)( 0.7886E+00, 0.5923E-01)( -0.3028E+00, 0.1772E+00)( 0.1719E+01, 0.3994E-01)( 0.9153E-02, 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0.1031E+01, 0.1186E+00)( 0.1350E+00, 0.1254E+00)( 0.1856E+01, 0.5123E-01)( 0.7815E-02, -0.1198E-02)( 0.3947E+01, 0.7129E+00)( ( -0.3060E+00, 0.1318E+00)( 0.1015E+01, 0.6774E+00)( 0.1093E+01, 0.1433E+00)( 0.2012E+00, 0.1227E+00)( 0.1885E+01, 0.5418E-01)( 0.7733E-02, -0.1956E-02)( 0.4202E+01, 0.9957E+00)( ( -0.2339E+00, 0.1318E+00)( 0.9657E+00, 0.1094E+01)( 0.1161E+01, 0.1780E+00)( 0.2655E+00, 0.1221E+00)( 0.1914E+01, 0.5766E-01)( 0.8414E-02, -0.3012E-02)( 0.4315E+01, 0.1449E+01)( ( -0.1620E+00, 0.1318E+00)( 0.5709E+00, 0.1500E+01)( 0.1232E+01, 0.2203E+00)( 0.3277E+00, 0.1238E+00)( 0.1945E+01, 0.6148E-01)( 0.1014E-01, -0.3294E-02)( 0.4085E+01, 0.1902E+01)( ( -0.9077E-01, 0.1318E+00)( -0.4968E-01, 0.1506E+01)( 0.1312E+01, 0.2679E+00)( 0.3877E+00, 0.1270E+00)( 0.1976E+01, 0.6541E-01)( 0.1164E-01, -0.2187E-02)( 0.3638E+01, 0.1964E+01)( ( -0.2059E-01, 0.1318E+00)( -0.3923E+00, 0.1159E+01)( 0.1406E+01, 0.3335E+00)( 0.4457E+00, 0.1328E+00)( 0.2009E+01, 0.6982E-01)( 0.1223E-01, -0.5816E-03)( 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0.7744E+00, 0.1808E+00)( 0.2222E+01, 0.9988E-01)( 0.1039E-01, 0.4188E-02)( 0.4736E+01, 0.2091E+01)( ( 0.4064E+00, 0.1318E+00)( -0.2607E+00, 0.2264E+00)( 0.1871E+01, 0.1952E+01)( 0.8211E+00, 0.2009E+00)( 0.2257E+01, 0.1078E+00)( 0.9102E-02, 0.7035E-02)( 0.4697E+01, 0.2494E+01)( ( 0.4539E+00, 0.1318E+00)( -0.2291E+00, 0.2149E+00)( 0.1590E+01, 0.2243E+01)( 0.8617E+00, 0.2200E+00)( 0.2289E+01, 0.1155E+00)( 0.5396E-02, 0.8571E-02)( 0.4518E+01, 0.2802E+01)( ( 0.4969E+00, 0.1318E+00)( -0.2081E+00, 0.2056E+00)( 0.1277E+01, 0.2412E+01)( 0.8983E+00, 0.2366E+00)( 0.2320E+01, 0.1225E+00)( 0.1634E-02, 0.7418E-02)( 0.4288E+01, 0.2984E+01)( ( 0.5354E+00, 0.1318E+00)( -0.1926E+00, 0.1965E+00)( 0.9819E+00, 0.2485E+01)( 0.9320E+00, 0.2506E+00)( 0.2348E+01, 0.1288E+00)( -0.4895E-03, 0.5061E-02)( 0.4069E+01, 0.3066E+01)( ( 0.5690E+00, 0.1318E+00)( -0.1799E+00, 0.1878E+00)( 0.7298E+00, 0.2492E+01)( 0.9636E+00, 0.2628E+00)( 0.2373E+01, 0.1342E+00)( -0.1343E-02, 0.2888E-02)( 0.3886E+01, 0.3080E+01)( ( 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0.2453E+01, 0.1518E+00)( -0.1508E-02, -0.1793E-02)( 0.3522E+01, 0.2906E+01)( ( 0.6771E+00, 0.1318E+00)( -0.1362E+00, 0.1642E+00)( 0.8439E-01, 0.2233E+01)( 0.1086E+01, 0.3157E+00)( 0.2465E+01, 0.1549E+00)( -0.1511E-02, -0.2291E-02)( 0.3498E+01, 0.2866E+01)( ( 0.6984E+00, 0.1318E+00)( -0.1275E+00, 0.1620E+00)( 0.9098E-02, 0.2154E+01)( 0.1112E+01, 0.3320E+00)( 0.2485E+01, 0.1602E+00)( -0.1622E-02, -0.3061E-02)( 0.3478E+01, 0.2805E+01)( ( 0.7223E+00, 0.1318E+00)( -0.1183E+00, 0.1609E+00)( -0.5251E-01, 0.2070E+01)( 0.1142E+01, 0.3535E+00)( 0.2508E+01, 0.1669E+00)( -0.1910E-02, -0.4058E-02)( 0.3477E+01, 0.2747E+01)( ( 0.7425E+00, 0.1318E+00)( -0.1114E+00, 0.1609E+00)( -0.9123E-01, 0.2009E+01)( 0.1167E+01, 0.3745E+00)( 0.2527E+01, 0.1733E+00)( -0.2227E-02, -0.5149E-02)( 0.3489E+01, 0.2713E+01)( ( 0.7574E+00, 0.1318E+00)( -0.1071E+00, 0.1613E+00)( -0.1161E+00, 0.1973E+01)( 0.1183E+01, 0.3912E+00)( 0.2542E+01, 0.1783E+00)( -0.2429E-02, -0.6144E-02)( 0.3500E+01, 0.2697E+01)( ( 0.7499E+00, 0.1224E+00)( -0.1088E+00, 0.1583E+00)( -0.1269E+00, 0.2004E+01)( 0.1186E+01, 0.3718E+00)( 0.2538E+01, 0.1666E+00)( -0.2974E-02, -0.5453E-02)( 0.3485E+01, 0.2695E+01)( ( 0.7499E+00, 0.1035E+00)( -0.1070E+00, 0.1525E+00)( -0.1743E+00, 0.2020E+01)( 0.1209E+01, 0.3487E+00)( 0.2544E+01, 0.1479E+00)( -0.4318E-02, -0.4832E-02)( 0.3467E+01, 0.2665E+01)( ( 0.7499E+00, 0.8470E-01)( -0.1031E+00, 0.1460E+00)( -0.2208E+00, 0.2011E+01)( 0.1234E+01, 0.3234E+00)( 0.2551E+01, 0.1286E+00)( -0.5716E-02, -0.3634E-02)( 0.3456E+01, 0.2605E+01)( ( 0.7499E+00, 0.6588E-01)( -0.9600E-01, 0.1383E+00)( -0.2622E+00, 0.1957E+01)( 0.1265E+01, 0.2949E+00)( 0.2558E+01, 0.1082E+00)( -0.7079E-02, -0.1471E-02)( 0.3457E+01, 0.2497E+01)( ( 0.7499E+00, 0.4706E-01)( -0.8360E-01, 0.1279E+00)( -0.2891E+00, 0.1823E+01)( 0.1302E+01, 0.2613E+00)( 0.2566E+01, 0.8610E-01)( -0.8133E-02, 0.2385E-02)( 0.3487E+01, 0.2301E+01)( ( 0.7499E+00, 0.2823E-01)( -0.6207E-01, 0.1105E+00)( -0.2755E+00, 0.1539E+01)( 0.1353E+01, 0.2185E+00)( 0.2575E+01, 0.6060E-01)( -0.7861E-02, 0.9444E-02)( 0.3583E+01, 0.1938E+01)( ( 0.7499E+00, 0.9412E-02)( -0.2363E-01, 0.7553E-01)( -0.1196E+00, 0.9374E+00)( 0.1441E+01, 0.1626E+00)( 0.2587E+01, 0.2755E-01)( 0.2494E-03, 0.2396E-01)( 0.3885E+01, 0.1227E+01)( #Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kk # I1 : 52 # ISPIN : 1 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( -0.3204E+00, -0.3715E-03)( -0.7418E+00, -0.6717E-03)( -0.9696E+00, -0.6454E-03)( -0.1095E+01, -0.5307E-03)( 0.2512E-01, 0.2352E-03)( -0.3102E+01, -0.1984E-02)( ( -0.1200E+01, 0.1703E-01)( -0.3204E+00, -0.1885E-02)( -0.7418E+00, -0.3407E-02)( -0.9697E+00, -0.3273E-02)( -0.1095E+01, -0.2691E-02)( 0.2516E-01, 0.1190E-02)( -0.3102E+01, -0.1007E-01)( ( -0.1200E+01, 0.3914E-01)( -0.3204E+00, -0.4316E-02)( -0.7419E+00, -0.7791E-02)( -0.9698E+00, -0.7477E-02)( -0.1095E+01, -0.6143E-02)( 0.2533E-01, 0.2692E-02)( -0.3102E+01, -0.2304E-01)( ( -0.1200E+01, 0.6588E-01)( -0.3204E+00, -0.7206E-02)( -0.7420E+00, -0.1298E-01)( -0.9701E+00, -0.1243E-01)( -0.1095E+01, -0.1020E-01)( 0.2567E-01, 0.4384E-02)( -0.3102E+01, -0.3842E-01)( ( -0.1200E+01, 0.9262E-01)( -0.3204E+00, -0.1003E-01)( -0.7422E+00, -0.1800E-01)( -0.9704E+00, -0.1719E-01)( -0.1096E+01, -0.1409E-01)( 0.2607E-01, 0.5908E-02)( -0.3103E+01, -0.5341E-01)( ( -0.1200E+01, 0.1147E+00)( -0.3203E+00, -0.1231E-01)( -0.7422E+00, -0.2204E-01)( -0.9706E+00, -0.2101E-01)( -0.1096E+01, -0.1719E-01)( 0.2640E-01, 0.7044E-02)( -0.3103E+01, -0.6550E-01)( ( -0.1200E+01, 0.1284E+00)( -0.3202E+00, -0.1370E-01)( -0.7422E+00, -0.2449E-01)( -0.9707E+00, -0.2331E-01)( -0.1096E+01, -0.1906E-01)( 0.2660E-01, 0.7696E-02)( -0.3103E+01, -0.7286E-01)( ( -0.1198E+01, 0.1318E+00)( -0.3203E+00, -0.1405E-01)( -0.7425E+00, -0.2509E-01)( -0.9710E+00, -0.2386E-01)( -0.1097E+01, -0.1949E-01)( 0.2672E-01, 0.7828E-02)( -0.3104E+01, -0.7466E-01)( ( -0.1191E+01, 0.1318E+00)( -0.3210E+00, -0.1410E-01)( -0.7437E+00, -0.2511E-01)( -0.9722E+00, -0.2382E-01)( -0.1097E+01, -0.1942E-01)( 0.2704E-01, 0.7739E-02)( -0.3107E+01, -0.7471E-01)( ( -0.1179E+01, 0.1318E+00)( -0.3223E+00, -0.1421E-01)( -0.7460E+00, -0.2518E-01)( -0.9743E+00, -0.2377E-01)( -0.1099E+01, -0.1931E-01)( 0.2763E-01, 0.7600E-02)( -0.3114E+01, -0.7487E-01)( ( -0.1161E+01, 0.1318E+00)( -0.3242E+00, -0.1438E-01)( -0.7492E+00, -0.2531E-01)( -0.9774E+00, -0.2374E-01)( -0.1102E+01, -0.1919E-01)( 0.2848E-01, 0.7440E-02)( -0.3124E+01, -0.7518E-01)( ( -0.1138E+01, 0.1318E+00)( -0.3267E+00, -0.1464E-01)( -0.7536E+00, -0.2556E-01)( -0.9814E+00, -0.2377E-01)( -0.1105E+01, -0.1909E-01)( 0.2961E-01, 0.7297E-02)( -0.3137E+01, -0.7576E-01)( ( -0.1109E+01, 0.1318E+00)( -0.3298E+00, -0.1500E-01)( -0.7590E+00, -0.2595E-01)( -0.9864E+00, -0.2389E-01)( -0.1109E+01, -0.1904E-01)( 0.3102E-01, 0.7204E-02)( -0.3153E+01, -0.7667E-01)( ( -0.1075E+01, 0.1318E+00)( 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EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( 0.3204E+00, 0.3715E-03)( 0.7418E+00, 0.6717E-03)( 0.9696E+00, 0.6454E-03)( 0.1095E+01, 0.5307E-03)( -0.2512E-01, -0.2352E-03)( 0.3102E+01, 0.1984E-02)( ( -0.1200E+01, 0.1703E-01)( 0.3204E+00, 0.1885E-02)( 0.7418E+00, 0.3407E-02)( 0.9697E+00, 0.3273E-02)( 0.1095E+01, 0.2691E-02)( -0.2516E-01, -0.1190E-02)( 0.3102E+01, 0.1007E-01)( ( -0.1200E+01, 0.3914E-01)( 0.3204E+00, 0.4316E-02)( 0.7419E+00, 0.7791E-02)( 0.9698E+00, 0.7477E-02)( 0.1095E+01, 0.6143E-02)( -0.2533E-01, -0.2692E-02)( 0.3102E+01, 0.2304E-01)( ( -0.1200E+01, 0.6588E-01)( 0.3204E+00, 0.7206E-02)( 0.7420E+00, 0.1298E-01)( 0.9701E+00, 0.1243E-01)( 0.1095E+01, 0.1020E-01)( -0.2567E-01, -0.4384E-02)( 0.3102E+01, 0.3842E-01)( ( -0.1200E+01, 0.9262E-01)( 0.3204E+00, 0.1003E-01)( 0.7422E+00, 0.1800E-01)( 0.9704E+00, 0.1719E-01)( 0.1096E+01, 0.1409E-01)( -0.2607E-01, -0.5908E-02)( 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0.3221E+01, 0.8223E-01)( ( -0.9464E+00, 0.1318E+00)( 0.3495E+00, 0.1800E-01)( 0.7923E+00, 0.2963E-01)( 0.1016E+01, 0.2582E-01)( 0.1132E+01, 0.1970E-01)( -0.3958E-01, -0.7886E-02)( 0.3251E+01, 0.8526E-01)( ( -0.8949E+00, 0.1318E+00)( 0.3566E+00, 0.1932E-01)( 0.8040E+00, 0.3129E-01)( 0.1026E+01, 0.2677E-01)( 0.1140E+01, 0.2013E-01)( -0.4262E-01, -0.8456E-02)( 0.3284E+01, 0.8906E-01)( ( -0.8397E+00, 0.1318E+00)( 0.3648E+00, 0.2100E-01)( 0.8172E+00, 0.3340E-01)( 0.1038E+01, 0.2796E-01)( 0.1148E+01, 0.2068E-01)( -0.4614E-01, -0.9269E-02)( 0.3322E+01, 0.9377E-01)( ( -0.7810E+00, 0.1318E+00)( 0.3743E+00, 0.2317E-01)( 0.8323E+00, 0.3605E-01)( 0.1050E+01, 0.2944E-01)( 0.1158E+01, 0.2136E-01)( -0.5026E-01, -0.1040E-01)( 0.3364E+01, 0.9963E-01)( ( -0.7193E+00, 0.1318E+00)( 0.3852E+00, 0.2602E-01)( 0.8494E+00, 0.3946E-01)( 0.1064E+01, 0.3130E-01)( 0.1168E+01, 0.2221E-01)( -0.5514E-01, -0.1199E-01)( 0.3412E+01, 0.1070E+00)( ( -0.6548E+00, 0.1318E+00)( 0.3981E+00, 0.2986E-01)( 0.8690E+00, 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0.4539E+00, 0.1318E+00)( 0.4370E+00, 0.4170E+00)( 0.1144E+01, 0.5444E+00)( 0.1403E+01, 0.2992E+00)( 0.1430E+01, 0.1265E+00)( -0.2327E-01, -0.1605E+00)( 0.4390E+01, 0.1227E+01)( ( 0.4969E+00, 0.1318E+00)( 0.3965E+00, 0.4029E+00)( 0.1091E+01, 0.5825E+00)( 0.1397E+01, 0.3283E+00)( 0.1436E+01, 0.1387E+00)( -0.5006E-02, -0.1768E+00)( 0.4316E+01, 0.1276E+01)( ( 0.5354E+00, 0.1318E+00)( 0.3747E+00, 0.3827E+00)( 0.1042E+01, 0.5940E+00)( 0.1389E+01, 0.3495E+00)( 0.1440E+01, 0.1475E+00)( 0.1604E-01, -0.1861E+00)( 0.4261E+01, 0.1288E+01)( ( 0.5690E+00, 0.1318E+00)( 0.3658E+00, 0.3645E+00)( 0.1005E+01, 0.5882E+00)( 0.1380E+01, 0.3634E+00)( 0.1444E+01, 0.1537E+00)( 0.3597E-01, -0.1888E+00)( 0.4231E+01, 0.1281E+01)( ( 0.5976E+00, 0.1318E+00)( 0.3642E+00, 0.3505E+00)( 0.9831E+00, 0.5758E+00)( 0.1372E+01, 0.3708E+00)( 0.1448E+01, 0.1583E+00)( 0.5250E-01, -0.1874E+00)( 0.4220E+01, 0.1268E+01)( ( 0.6209E+00, 0.1318E+00)( 0.3662E+00, 0.3406E+00)( 0.9720E+00, 0.5636E+00)( 0.1367E+01, 0.3740E+00)( 0.1452E+01, 0.1618E+00)( 0.6499E-01, -0.1839E+00)( 0.4222E+01, 0.1256E+01)( ( 0.6389E+00, 0.1318E+00)( 0.3695E+00, 0.3340E+00)( 0.9674E+00, 0.5542E+00)( 0.1365E+01, 0.3749E+00)( 0.1455E+01, 0.1645E+00)( 0.7370E-01, -0.1801E+00)( 0.4230E+01, 0.1247E+01)( ( 0.6514E+00, 0.1318E+00)( 0.3727E+00, 0.3300E+00)( 0.9661E+00, 0.5480E+00)( 0.1364E+01, 0.3751E+00)( 0.1457E+01, 0.1664E+00)( 0.7919E-01, -0.1771E+00)( 0.4239E+01, 0.1242E+01)( ( 0.6584E+00, 0.1318E+00)( 0.3747E+00, 0.3281E+00)( 0.9660E+00, 0.5447E+00)( 0.1364E+01, 0.3751E+00)( 0.1459E+01, 0.1674E+00)( 0.8203E-01, -0.1752E+00)( 0.4246E+01, 0.1240E+01)( ( 0.6635E+00, 0.1318E+00)( 0.3764E+00, 0.3268E+00)( 0.9661E+00, 0.5425E+00)( 0.1365E+01, 0.3752E+00)( 0.1460E+01, 0.1682E+00)( 0.8398E-01, -0.1739E+00)( 0.4251E+01, 0.1239E+01)( ( 0.6771E+00, 0.1318E+00)( 0.3813E+00, 0.3238E+00)( 0.9677E+00, 0.5371E+00)( 0.1366E+01, 0.3754E+00)( 0.1463E+01, 0.1703E+00)( 0.8879E-01, -0.1701E+00)( 0.4266E+01, 0.1237E+01)( ( 0.6984E+00, 0.1318E+00)( 0.3904E+00, 0.3210E+00)( 0.9726E+00, 0.5310E+00)( 0.1371E+01, 0.3767E+00)( 0.1468E+01, 0.1739E+00)( 0.9494E-01, -0.1642E+00)( 0.4296E+01, 0.1239E+01)( ( 0.7223E+00, 0.1318E+00)( 0.4020E+00, 0.3211E+00)( 0.9805E+00, 0.5285E+00)( 0.1378E+01, 0.3810E+00)( 0.1474E+01, 0.1787E+00)( 0.1002E+00, -0.1583E+00)( 0.4334E+01, 0.1251E+01)( ( 0.7425E+00, 0.1318E+00)( 0.4124E+00, 0.3242E+00)( 0.9875E+00, 0.5301E+00)( 0.1385E+01, 0.3875E+00)( 0.1479E+01, 0.1836E+00)( 0.1038E+00, -0.1546E+00)( 0.4367E+01, 0.1271E+01)( ( 0.7574E+00, 0.1318E+00)( 0.4199E+00, 0.3282E+00)( 0.9921E+00, 0.5332E+00)( 0.1389E+01, 0.3940E+00)( 0.1482E+01, 0.1877E+00)( 0.1065E+00, -0.1526E+00)( 0.4389E+01, 0.1291E+01)( ( 0.7499E+00, 0.1224E+00)( 0.4188E+00, 0.3210E+00)( 0.9921E+00, 0.5283E+00)( 0.1391E+01, 0.3876E+00)( 0.1483E+01, 0.1833E+00)( 0.1063E+00, -0.1550E+00)( 0.4391E+01, 0.1265E+01)( ( 0.7499E+00, 0.1035E+00)( 0.4246E+00, 0.3089E+00)( 0.9981E+00, 0.5197E+00)( 0.1401E+01, 0.3795E+00)( 0.1489E+01, 0.1781E+00)( 0.1084E+00, -0.1568E+00)( 0.4421E+01, 0.1229E+01)( ( 0.7499E+00, 0.8470E-01)( 0.4317E+00, 0.2931E+00)( 0.1008E+01, 0.5068E+00)( 0.1414E+01, 0.3670E+00)( 0.1495E+01, 0.1716E+00)( 0.1100E+00, -0.1561E+00)( 0.4458E+01, 0.1182E+01)( ( 0.7499E+00, 0.6588E-01)( 0.4411E+00, 0.2720E+00)( 0.1024E+01, 0.4867E+00)( 0.1431E+01, 0.3471E+00)( 0.1504E+01, 0.1625E+00)( 0.1106E+00, -0.1510E+00)( 0.4510E+01, 0.1117E+01)( ( 0.7499E+00, 0.4706E-01)( 0.4544E+00, 0.2417E+00)( 0.1052E+01, 0.4545E+00)( 0.1456E+01, 0.3136E+00)( 0.1514E+01, 0.1486E+00)( 0.1097E+00, -0.1379E+00)( 0.4587E+01, 0.1021E+01)( ( 0.7499E+00, 0.2823E-01)( 0.4753E+00, 0.1935E+00)( 0.1107E+01, 0.4016E+00)( 0.1495E+01, 0.2531E+00)( 0.1529E+01, 0.1257E+00)( 0.1066E+00, -0.1097E+00)( 0.4712E+01, 0.8640E+00)( ( 0.7499E+00, 0.9412E-02)( 0.5093E+00, 0.1014E+00)( 0.1246E+01, 0.3150E+00)( 0.1555E+01, 0.1329E+00)( 0.1558E+01, 0.8447E-01)( 0.1012E+00, -0.5131E-01)( 0.4970E+01, 0.5825E+00)( #Sb51 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kk # I1 : 53 # ISPIN : 1 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( -0.3247E+00, -0.6604E-03)( -0.6018E+00, -0.9387E-03)( 0.7332E+01, -0.1515E+00)( -0.1612E+01, -0.7967E-03)( -0.2771E-02, -0.4327E-05)( 0.4790E+01, -0.1539E+00)( ( -0.1200E+01, 0.1703E-01)( -0.3246E+00, -0.3354E-02)( -0.6017E+00, -0.4767E-02)( 0.7262E+01, -0.7624E+00)( -0.1612E+01, -0.4046E-02)( -0.2772E-02, -0.2187E-04)( 0.4721E+01, -0.7745E+00)( ( -0.1200E+01, 0.3914E-01)( -0.3244E+00, -0.7703E-02)( -0.6016E+00, -0.1095E-01)( 0.6966E+01, -0.1686E+01)( -0.1612E+01, -0.9300E-02)( -0.2776E-02, -0.4929E-04)( 0.4425E+01, -0.1714E+01)( ( -0.1200E+01, 0.6588E-01)( -0.3240E+00, -0.1294E-01)( -0.6013E+00, -0.1842E-01)( 0.6376E+01, -0.2615E+01)( -0.1612E+01, -0.1565E-01)( -0.2783E-02, -0.7961E-04)( 0.3836E+01, -0.2662E+01)( ( -0.1200E+01, 0.9262E-01)( -0.3234E+00, -0.1815E-01)( -0.6008E+00, -0.2587E-01)( 0.5647E+01, -0.3291E+01)( -0.1612E+01, -0.2199E-01)( -0.2792E-02, -0.1061E-03)( 0.3109E+01, -0.3358E+01)( ( -0.1200E+01, 0.1147E+00)( -0.3227E+00, -0.2242E-01)( -0.6003E+00, -0.3201E-01)( 0.5017E+01, -0.3669E+01)( -0.1611E+01, -0.2723E-01)( -0.2799E-02, -0.1251E-03)( 0.2480E+01, -0.3750E+01)( ( -0.1200E+01, 0.1284E+00)( -0.3223E+00, -0.2504E-01)( -0.6000E+00, -0.3580E-01)( 0.4635E+01, -0.3830E+01)( -0.1611E+01, -0.3047E-01)( -0.2803E-02, -0.1358E-03)( 0.2099E+01, -0.3922E+01)( ( -0.1198E+01, 0.1318E+00)( -0.3225E+00, -0.2574E-01)( -0.6003E+00, -0.3677E-01)( 0.4528E+01, -0.3819E+01)( -0.1611E+01, -0.3128E-01)( -0.2806E-02, -0.1378E-03)( 0.1991E+01, -0.3913E+01)( ( -0.1191E+01, 0.1318E+00)( -0.3238E+00, -0.2601E-01)( -0.6022E+00, -0.3697E-01)( 0.4461E+01, -0.3637E+01)( -0.1613E+01, -0.3139E-01)( -0.2811E-02, -0.1360E-03)( 0.1919E+01, -0.3731E+01)( ( -0.1179E+01, 0.1318E+00)( -0.3262E+00, -0.2650E-01)( -0.6058E+00, -0.3734E-01)( 0.4333E+01, -0.3338E+01)( -0.1616E+01, -0.3157E-01)( -0.2820E-02, -0.1331E-03)( 0.1782E+01, -0.3433E+01)( ( -0.1161E+01, 0.1318E+00)( -0.3298E+00, -0.2723E-01)( -0.6108E+00, -0.3789E-01)( 0.4140E+01, -0.2961E+01)( -0.1620E+01, -0.3183E-01)( -0.2834E-02, -0.1298E-03)( 0.1576E+01, -0.3058E+01)( ( -0.1138E+01, 0.1318E+00)( -0.3346E+00, -0.2823E-01)( -0.6176E+00, -0.3863E-01)( 0.3886E+01, -0.2553E+01)( -0.1626E+01, -0.3218E-01)( -0.2853E-02, -0.1270E-03)( 0.1305E+01, -0.2652E+01)( ( -0.1109E+01, 0.1318E+00)( -0.3407E+00, -0.2954E-01)( -0.6260E+00, -0.3958E-01)( 0.3584E+01, -0.2151E+01)( -0.1633E+01, -0.3263E-01)( -0.2877E-02, -0.1252E-03)( 0.9813E+00, -0.2253E+01)( ( -0.1075E+01, 0.1318E+00)( -0.3483E+00, -0.3121E-01)( -0.6361E+00, -0.4077E-01)( 0.3252E+01, -0.1784E+01)( -0.1641E+01, -0.3316E-01)( -0.2906E-02, -0.1251E-03)( 0.6228E+00, -0.1890E+01)( ( -0.1037E+01, 0.1318E+00)( -0.3574E+00, -0.3332E-01)( -0.6481E+00, -0.4222E-01)( 0.2908E+01, -0.1466E+01)( -0.1651E+01, -0.3379E-01)( -0.2940E-02, -0.1269E-03)( 0.2488E+00, -0.1575E+01)( ( -0.9938E+00, 0.1318E+00)( -0.3684E+00, -0.3597E-01)( -0.6620E+00, -0.4399E-01)( 0.2571E+01, -0.1199E+01)( -0.1662E+01, -0.3452E-01)( -0.2980E-02, -0.1310E-03)( -0.1249E+00, -0.1314E+01)( ( -0.9464E+00, 0.1318E+00)( -0.3815E+00, -0.3932E-01)( -0.6780E+00, -0.4612E-01)( 0.2250E+01, -0.9818E+00)( -0.1675E+01, -0.3537E-01)( -0.3027E-02, -0.1375E-03)( -0.4875E+00, -0.1103E+01)( ( -0.8949E+00, 0.1318E+00)( -0.3970E+00, -0.4356E-01)( -0.6963E+00, -0.4870E-01)( 0.1952E+01, -0.8069E+00)( -0.1689E+01, -0.3633E-01)( -0.3080E-02, -0.1467E-03)( -0.8332E+00, -0.9356E+00)( ( -0.8397E+00, 0.1318E+00)( -0.4155E+00, -0.4900E-01)( -0.7170E+00, -0.5181E-01)( 0.1680E+01, -0.6676E+00)( -0.1704E+01, -0.3742E-01)( -0.3142E-02, -0.1587E-03)( -0.1160E+01, -0.8060E+00)( ( -0.7810E+00, 0.1318E+00)( -0.4377E+00, -0.5609E-01)( -0.7405E+00, -0.5558E-01)( 0.1434E+01, -0.5572E+00)( -0.1721E+01, -0.3865E-01)( -0.3214E-02, -0.1739E-03)( -0.1468E+01, -0.7077E+00)( ( -0.7193E+00, 0.1318E+00)( -0.4643E+00, -0.6552E-01)( -0.7671E+00, -0.6020E-01)( 0.1213E+01, -0.4697E+00)( -0.1739E+01, -0.4003E-01)( -0.3298E-02, -0.1927E-03)( -0.1761E+01, -0.6357E+00)( ( -0.6548E+00, 0.1318E+00)( -0.4966E+00, -0.7841E-01)( -0.7971E+00, -0.6592E-01)( 0.1014E+01, -0.4005E+00)( -0.1759E+01, -0.4159E-01)( -0.3396E-02, -0.2151E-03)( -0.2042E+01, -0.5867E+00)( ( -0.5880E+00, 0.1318E+00)( -0.5363E+00, -0.9662E-01)( -0.8312E+00, -0.7314E-01)( 0.8360E+00, -0.3457E+00)( -0.1781E+01, -0.4336E-01)( -0.3511E-02, -0.2408E-03)( -0.2316E+01, -0.5591E+00)( ( -0.5194E+00, 0.1318E+00)( -0.5856E+00, -0.1236E+00)( -0.8701E+00, -0.8247E-01)( 0.6751E+00, -0.3024E+00)( -0.1804E+01, -0.4537E-01)( -0.3648E-02, -0.2674E-03)( -0.2588E+01, -0.5540E+00)( ( -0.4492E+00, 0.1318E+00)( -0.6468E+00, -0.1657E+00)( -0.9145E+00, -0.9498E-01)( 0.5295E+00, -0.2684E+00)( -0.1828E+01, -0.4770E-01)( -0.3816E-02, -0.2869E-03)( -0.2864E+01, -0.5770E+00)( ( -0.3779E+00, 0.1318E+00)( -0.7207E+00, -0.2359E+00)( -0.9653E+00, -0.1127E+00)( 0.3968E+00, -0.2423E+00)( -0.1854E+01, -0.5049E-01)( -0.4044E-02, -0.2792E-03)( -0.3148E+01, -0.6417E+00)( ( -0.3060E+00, 0.1318E+00)( -0.7951E+00, -0.3573E+00)( -0.1022E+01, -0.1392E+00)( 0.2752E+00, -0.2233E+00)( -0.1882E+01, -0.5399E-01)( -0.4440E-02, -0.2231E-03)( -0.3429E+01, -0.7740E+00)( ( -0.2339E+00, 0.1318E+00)( -0.8215E+00, -0.5399E+00)( -0.1080E+01, -0.1793E+00)( 0.1641E+00, -0.2115E+00)( -0.1911E+01, -0.5851E-01)( -0.5280E-02, -0.3183E-03)( -0.3653E+01, -0.9895E+00)( ( -0.1620E+00, 0.1318E+00)( -0.7651E+00, -0.7197E+00)( -0.1127E+01, -0.2284E+00)( 0.6515E-01, -0.2061E+00)( -0.1939E+01, -0.6366E-01)( -0.6353E-02, -0.1373E-02)( -0.3772E+01, -0.1219E+01)( ( -0.9077E-01, 0.1318E+00)( -0.7025E+00, -0.8711E+00)( -0.1165E+01, -0.2633E+00)( -0.2062E-01, -0.2006E+00)( -0.1968E+01, -0.6768E-01)( -0.6169E-02, -0.3198E-02)( -0.3862E+01, -0.1406E+01)( ( -0.2059E-01, 0.1318E+00)( -0.6123E+00, -0.1118E+01)( -0.1228E+01, -0.2820E+00)( -0.1022E+00, -0.1906E+00)( -0.1998E+01, -0.7026E-01)( -0.5055E-02, -0.3933E-02)( -0.3946E+01, -0.1665E+01)( ( 0.4808E-01, 0.1318E+00)( -0.2517E+00, -0.1378E+01)( -0.1325E+01, -0.3182E+00)( -0.1842E+00, -0.1828E+00)( -0.2031E+01, -0.7345E-01)( -0.4389E-02, -0.3995E-02)( -0.3797E+01, -0.1957E+01)( ( 0.1148E+00, 0.1318E+00)( 0.2443E+00, -0.1278E+01)( -0.1444E+01, -0.3845E+00)( -0.2641E+00, -0.1789E+00)( -0.2065E+01, -0.7726E-01)( -0.4153E-02, -0.3800E-02)( -0.3533E+01, -0.1923E+01)( ( 0.1793E+00, 0.1318E+00)( 0.4879E+00, -0.9414E+00)( -0.1583E+01, -0.4945E+00)( -0.3427E+00, -0.1793E+00)( -0.2100E+01, -0.8149E-01)( -0.4637E-02, -0.3814E-02)( -0.3543E+01, -0.1701E+01)( ( 0.2410E+00, 0.1318E+00)( 0.5015E+00, -0.6483E+00)( -0.1724E+01, -0.6755E+00)( -0.4195E+00, -0.1859E+00)( -0.2137E+01, -0.8695E-01)( -0.5387E-02, -0.4679E-02)( -0.3785E+01, -0.1601E+01)( ( 0.2997E+00, 0.1318E+00)( 0.4257E+00, -0.4692E+00)( -0.1818E+01, -0.9456E+00)( -0.4924E+00, -0.1999E+00)( -0.2174E+01, -0.9426E-01)( -0.5697E-02, -0.6455E-02)( -0.4064E+01, -0.1715E+01)( ( 0.3550E+00, 0.1318E+00)( 0.3407E+00, -0.3764E+00)( -0.1795E+01, -0.1267E+01)( -0.5583E+00, -0.2210E+00)( -0.2209E+01, -0.1035E+00)( -0.4885E-02, -0.8731E-02)( -0.4226E+01, -0.1977E+01)( ( 0.4064E+00, 0.1318E+00)( 0.2725E+00, -0.3333E+00)( -0.1640E+01, -0.1549E+01)( -0.6146E+00, -0.2463E+00)( -0.2242E+01, -0.1137E+00)( -0.2773E-02, -0.1051E-01)( -0.4227E+01, -0.2252E+01)( ( 0.4539E+00, 0.1318E+00)( 0.2242E+00, -0.3156E+00)( -0.1413E+01, -0.1723E+01)( -0.6612E+00, -0.2726E+00)( -0.2272E+01, -0.1236E+00)( -0.2107E-03, -0.1105E-01)( -0.4123E+01, -0.2446E+01)( ( 0.4969E+00, 0.1318E+00)( 0.1919E+00, -0.3105E+00)( -0.1190E+01, -0.1786E+01)( -0.6992E+00, -0.2979E+00)( -0.2300E+01, -0.1322E+00)( 0.1871E-02, -0.1075E-01)( -0.3995E+01, -0.2538E+01)( ( 0.5354E+00, 0.1318E+00)( 0.1718E+00, -0.3124E+00)( -0.1017E+01, -0.1774E+01)( -0.7288E+00, -0.3206E+00)( -0.2325E+01, -0.1394E+00)( 0.3443E-02, -0.1035E-01)( -0.3895E+01, -0.2556E+01)( ( 0.5690E+00, 0.1318E+00)( 0.1624E+00, -0.3178E+00)( -0.9086E+00, -0.1727E+01)( -0.7514E+00, -0.3389E+00)( -0.2347E+01, -0.1454E+00)( 0.4877E-02, -0.1002E-01)( -0.3840E+01, -0.2539E+01)( ( 0.5976E+00, 0.1318E+00)( 0.1617E+00, -0.3231E+00)( -0.8560E+00, -0.1680E+01)( -0.7686E+00, -0.3520E+00)( -0.2368E+01, -0.1503E+00)( 0.6297E-02, -0.9623E-02)( -0.3824E+01, -0.2515E+01)( ( 0.6209E+00, 0.1318E+00)( 0.1664E+00, -0.3257E+00)( -0.8396E+00, -0.1647E+01)( -0.7824E+00, -0.3604E+00)( -0.2385E+01, -0.1542E+00)( 0.7593E-02, -0.9093E-02)( -0.3833E+01, -0.2497E+01)( ( 0.6389E+00, 0.1318E+00)( 0.1728E+00, -0.3255E+00)( -0.8411E+00, -0.1633E+01)( -0.7935E+00, -0.3652E+00)( -0.2399E+01, -0.1573E+00)( 0.8637E-02, -0.8500E-02)( -0.3852E+01, -0.2489E+01)( ( 0.6514E+00, 0.1318E+00)( 0.1782E+00, -0.3236E+00)( -0.8477E+00, -0.1629E+01)( -0.8017E+00, -0.3677E+00)( -0.2409E+01, -0.1596E+00)( 0.9361E-02, -0.7978E-02)( -0.3871E+01, -0.2488E+01)( ( 0.6584E+00, 0.1318E+00)( 0.1814E+00, -0.3220E+00)( -0.8529E+00, -0.1631E+01)( -0.8066E+00, -0.3689E+00)( -0.2415E+01, -0.1608E+00)( 0.9756E-02, -0.7647E-02)( -0.3883E+01, -0.2490E+01)( ( 0.6635E+00, 0.1318E+00)( 0.1838E+00, -0.3205E+00)( -0.8571E+00, -0.1633E+01)( -0.8103E+00, -0.3696E+00)( -0.2419E+01, -0.1618E+00)( 0.1004E-01, -0.7390E-02)( -0.3892E+01, -0.2492E+01)( ( 0.6771E+00, 0.1318E+00)( 0.1902E+00, -0.3151E+00)( -0.8699E+00, -0.1646E+01)( -0.8210E+00, -0.3714E+00)( -0.2430E+01, -0.1644E+00)( 0.1076E-01, -0.6619E-02)( -0.3920E+01, -0.2503E+01)( ( 0.6984E+00, 0.1318E+00)( 0.1991E+00, -0.3033E+00)( -0.8889E+00, -0.1686E+01)( -0.8400E+00, -0.3738E+00)( -0.2448E+01, -0.1688E+00)( 0.1176E-01, -0.5230E-02)( -0.3966E+01, -0.2537E+01)( ( 0.7223E+00, 0.1318E+00)( 0.2057E+00, -0.2863E+00)( -0.8988E+00, -0.1760E+01)( -0.8648E+00, -0.3772E+00)( -0.2470E+01, -0.1745E+00)( 0.1262E-01, -0.3456E-02)( -0.4015E+01, -0.2601E+01)( ( 0.7425E+00, 0.1318E+00)( 0.2079E+00, -0.2703E+00)( -0.8875E+00, -0.1843E+01)( -0.8884E+00, -0.3818E+00)( -0.2488E+01, -0.1800E+00)( 0.1312E-01, -0.1833E-02)( -0.4043E+01, -0.2677E+01)( ( 0.7574E+00, 0.1318E+00)( 0.2077E+00, -0.2586E+00)( -0.8632E+00, -0.1913E+01)( -0.9069E+00, -0.3866E+00)( -0.2502E+01, -0.1844E+00)( 0.1337E-01, -0.5967E-03)( -0.4051E+01, -0.2743E+01)( ( 0.7499E+00, 0.1224E+00)( 0.2157E+00, -0.2643E+00)( -0.9244E+00, -0.1891E+01)( -0.9003E+00, -0.3721E+00)( -0.2498E+01, -0.1732E+00)( 0.1406E-01, -0.1383E-02)( -0.4093E+01, -0.2702E+01)( ( 0.7499E+00, 0.1035E+00)( 0.2334E+00, -0.2631E+00)( -0.1041E+01, -0.1912E+01)( -0.9050E+00, -0.3464E+00)( -0.2504E+01, -0.1549E+00)( 0.1580E-01, -0.1722E-02)( -0.4201E+01, -0.2678E+01)( ( 0.7499E+00, 0.8470E-01)( 0.2550E+00, -0.2598E+00)( -0.1199E+01, -0.1916E+01)( -0.9084E+00, -0.3172E+00)( -0.2509E+01, -0.1358E+00)( 0.1774E-01, -0.2048E-02)( -0.4344E+01, -0.2631E+01)( ( 0.7499E+00, 0.6588E-01)( 0.2819E+00, -0.2519E+00)( -0.1417E+01, -0.1892E+01)( -0.9105E+00, -0.2829E+00)( -0.2514E+01, -0.1153E+00)( 0.1991E-01, -0.2274E-02)( -0.4540E+01, -0.2544E+01)( ( 0.7499E+00, 0.4706E-01)( 0.3157E+00, -0.2339E+00)( -0.1726E+01, -0.1811E+01)( -0.9124E+00, -0.2401E+00)( -0.2520E+01, -0.9296E-01)( 0.2233E-01, -0.2234E-02)( -0.4820E+01, -0.2380E+01)( ( 0.7499E+00, 0.2823E-01)( 0.3571E+00, -0.1940E+00)( -0.2176E+01, -0.1616E+01)( -0.9170E+00, -0.1827E+00)( -0.2527E+01, -0.6723E-01)( 0.2499E-01, -0.1608E-02)( -0.5237E+01, -0.2062E+01)( ( 0.7499E+00, 0.9412E-02)( 0.4029E+00, -0.1041E+00)( -0.2907E+01, -0.1181E+01)( -0.9351E+00, -0.9598E-01)( -0.2538E+01, -0.3508E-01)( 0.2791E-01, 0.6634E-03)( -0.5949E+01, -0.1415E+01)( #Sb51 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kk # I1 : 53 # ISPIN : 2 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( 0.3247E+00, 0.6604E-03)( 0.6018E+00, 0.9387E-03)( -0.7332E+01, 0.1515E+00)( 0.1612E+01, 0.7967E-03)( 0.2771E-02, 0.4327E-05)( -0.4790E+01, 0.1539E+00)( ( -0.1200E+01, 0.1703E-01)( 0.3246E+00, 0.3354E-02)( 0.6017E+00, 0.4767E-02)( -0.7262E+01, 0.7624E+00)( 0.1612E+01, 0.4046E-02)( 0.2772E-02, 0.2187E-04)( -0.4721E+01, 0.7745E+00)( ( -0.1200E+01, 0.3914E-01)( 0.3244E+00, 0.7703E-02)( 0.6016E+00, 0.1095E-01)( -0.6966E+01, 0.1686E+01)( 0.1612E+01, 0.9300E-02)( 0.2776E-02, 0.4929E-04)( -0.4425E+01, 0.1714E+01)( ( -0.1200E+01, 0.6588E-01)( 0.3240E+00, 0.1294E-01)( 0.6013E+00, 0.1842E-01)( -0.6376E+01, 0.2615E+01)( 0.1612E+01, 0.1565E-01)( 0.2783E-02, 0.7961E-04)( -0.3836E+01, 0.2662E+01)( ( -0.1200E+01, 0.9262E-01)( 0.3234E+00, 0.1815E-01)( 0.6008E+00, 0.2587E-01)( -0.5647E+01, 0.3291E+01)( 0.1612E+01, 0.2199E-01)( 0.2792E-02, 0.1061E-03)( -0.3109E+01, 0.3358E+01)( ( -0.1200E+01, 0.1147E+00)( 0.3227E+00, 0.2242E-01)( 0.6003E+00, 0.3201E-01)( -0.5017E+01, 0.3669E+01)( 0.1611E+01, 0.2723E-01)( 0.2799E-02, 0.1251E-03)( -0.2480E+01, 0.3750E+01)( ( -0.1200E+01, 0.1284E+00)( 0.3223E+00, 0.2504E-01)( 0.6000E+00, 0.3580E-01)( -0.4635E+01, 0.3830E+01)( 0.1611E+01, 0.3047E-01)( 0.2803E-02, 0.1358E-03)( -0.2099E+01, 0.3922E+01)( ( -0.1198E+01, 0.1318E+00)( 0.3225E+00, 0.2574E-01)( 0.6003E+00, 0.3677E-01)( -0.4528E+01, 0.3819E+01)( 0.1611E+01, 0.3128E-01)( 0.2806E-02, 0.1378E-03)( -0.1991E+01, 0.3913E+01)( ( -0.1191E+01, 0.1318E+00)( 0.3238E+00, 0.2601E-01)( 0.6022E+00, 0.3697E-01)( -0.4461E+01, 0.3637E+01)( 0.1613E+01, 0.3139E-01)( 0.2811E-02, 0.1360E-03)( -0.1919E+01, 0.3731E+01)( ( -0.1179E+01, 0.1318E+00)( 0.3262E+00, 0.2650E-01)( 0.6058E+00, 0.3734E-01)( -0.4333E+01, 0.3338E+01)( 0.1616E+01, 0.3157E-01)( 0.2820E-02, 0.1331E-03)( -0.1782E+01, 0.3433E+01)( ( -0.1161E+01, 0.1318E+00)( 0.3298E+00, 0.2723E-01)( 0.6108E+00, 0.3789E-01)( -0.4140E+01, 0.2961E+01)( 0.1620E+01, 0.3183E-01)( 0.2834E-02, 0.1298E-03)( -0.1576E+01, 0.3058E+01)( ( -0.1138E+01, 0.1318E+00)( 0.3346E+00, 0.2823E-01)( 0.6176E+00, 0.3863E-01)( -0.3886E+01, 0.2553E+01)( 0.1626E+01, 0.3218E-01)( 0.2853E-02, 0.1270E-03)( -0.1305E+01, 0.2652E+01)( ( -0.1109E+01, 0.1318E+00)( 0.3407E+00, 0.2954E-01)( 0.6260E+00, 0.3958E-01)( -0.3584E+01, 0.2151E+01)( 0.1633E+01, 0.3263E-01)( 0.2877E-02, 0.1252E-03)( -0.9813E+00, 0.2253E+01)( ( -0.1075E+01, 0.1318E+00)( 0.3483E+00, 0.3121E-01)( 0.6361E+00, 0.4077E-01)( -0.3252E+01, 0.1784E+01)( 0.1641E+01, 0.3316E-01)( 0.2906E-02, 0.1251E-03)( -0.6228E+00, 0.1890E+01)( ( -0.1037E+01, 0.1318E+00)( 0.3574E+00, 0.3332E-01)( 0.6481E+00, 0.4222E-01)( -0.2908E+01, 0.1466E+01)( 0.1651E+01, 0.3379E-01)( 0.2940E-02, 0.1269E-03)( -0.2488E+00, 0.1575E+01)( ( -0.9938E+00, 0.1318E+00)( 0.3684E+00, 0.3597E-01)( 0.6620E+00, 0.4399E-01)( -0.2571E+01, 0.1199E+01)( 0.1662E+01, 0.3452E-01)( 0.2980E-02, 0.1310E-03)( 0.1249E+00, 0.1314E+01)( ( -0.9464E+00, 0.1318E+00)( 0.3815E+00, 0.3932E-01)( 0.6780E+00, 0.4612E-01)( -0.2250E+01, 0.9818E+00)( 0.1675E+01, 0.3537E-01)( 0.3027E-02, 0.1375E-03)( 0.4875E+00, 0.1103E+01)( ( -0.8949E+00, 0.1318E+00)( 0.3970E+00, 0.4356E-01)( 0.6963E+00, 0.4870E-01)( -0.1952E+01, 0.8069E+00)( 0.1689E+01, 0.3633E-01)( 0.3080E-02, 0.1467E-03)( 0.8332E+00, 0.9356E+00)( ( -0.8397E+00, 0.1318E+00)( 0.4155E+00, 0.4900E-01)( 0.7170E+00, 0.5181E-01)( -0.1680E+01, 0.6676E+00)( 0.1704E+01, 0.3742E-01)( 0.3142E-02, 0.1587E-03)( 0.1160E+01, 0.8060E+00)( ( -0.7810E+00, 0.1318E+00)( 0.4377E+00, 0.5609E-01)( 0.7405E+00, 0.5558E-01)( -0.1434E+01, 0.5572E+00)( 0.1721E+01, 0.3865E-01)( 0.3214E-02, 0.1739E-03)( 0.1468E+01, 0.7077E+00)( ( -0.7193E+00, 0.1318E+00)( 0.4643E+00, 0.6552E-01)( 0.7671E+00, 0.6020E-01)( -0.1213E+01, 0.4697E+00)( 0.1739E+01, 0.4003E-01)( 0.3298E-02, 0.1927E-03)( 0.1761E+01, 0.6357E+00)( ( -0.6548E+00, 0.1318E+00)( 0.4966E+00, 0.7841E-01)( 0.7971E+00, 0.6592E-01)( -0.1014E+01, 0.4005E+00)( 0.1759E+01, 0.4159E-01)( 0.3396E-02, 0.2151E-03)( 0.2042E+01, 0.5867E+00)( ( -0.5880E+00, 0.1318E+00)( 0.5363E+00, 0.9662E-01)( 0.8312E+00, 0.7314E-01)( -0.8360E+00, 0.3457E+00)( 0.1781E+01, 0.4336E-01)( 0.3511E-02, 0.2408E-03)( 0.2316E+01, 0.5591E+00)( ( -0.5194E+00, 0.1318E+00)( 0.5856E+00, 0.1236E+00)( 0.8701E+00, 0.8247E-01)( -0.6751E+00, 0.3024E+00)( 0.1804E+01, 0.4537E-01)( 0.3648E-02, 0.2674E-03)( 0.2588E+01, 0.5540E+00)( ( -0.4492E+00, 0.1318E+00)( 0.6468E+00, 0.1657E+00)( 0.9145E+00, 0.9498E-01)( -0.5295E+00, 0.2684E+00)( 0.1828E+01, 0.4770E-01)( 0.3816E-02, 0.2869E-03)( 0.2864E+01, 0.5770E+00)( ( -0.3779E+00, 0.1318E+00)( 0.7207E+00, 0.2359E+00)( 0.9653E+00, 0.1127E+00)( -0.3968E+00, 0.2423E+00)( 0.1854E+01, 0.5049E-01)( 0.4044E-02, 0.2792E-03)( 0.3148E+01, 0.6417E+00)( ( -0.3060E+00, 0.1318E+00)( 0.7951E+00, 0.3573E+00)( 0.1022E+01, 0.1392E+00)( -0.2752E+00, 0.2233E+00)( 0.1882E+01, 0.5399E-01)( 0.4440E-02, 0.2231E-03)( 0.3429E+01, 0.7740E+00)( ( -0.2339E+00, 0.1318E+00)( 0.8215E+00, 0.5399E+00)( 0.1080E+01, 0.1793E+00)( -0.1641E+00, 0.2115E+00)( 0.1911E+01, 0.5851E-01)( 0.5280E-02, 0.3183E-03)( 0.3653E+01, 0.9895E+00)( ( -0.1620E+00, 0.1318E+00)( 0.7651E+00, 0.7197E+00)( 0.1127E+01, 0.2284E+00)( -0.6515E-01, 0.2061E+00)( 0.1939E+01, 0.6366E-01)( 0.6353E-02, 0.1373E-02)( 0.3772E+01, 0.1219E+01)( ( -0.9077E-01, 0.1318E+00)( 0.7025E+00, 0.8711E+00)( 0.1165E+01, 0.2633E+00)( 0.2062E-01, 0.2006E+00)( 0.1968E+01, 0.6768E-01)( 0.6169E-02, 0.3198E-02)( 0.3862E+01, 0.1406E+01)( ( -0.2059E-01, 0.1318E+00)( 0.6123E+00, 0.1118E+01)( 0.1228E+01, 0.2820E+00)( 0.1022E+00, 0.1906E+00)( 0.1998E+01, 0.7026E-01)( 0.5055E-02, 0.3933E-02)( 0.3946E+01, 0.1665E+01)( ( 0.4808E-01, 0.1318E+00)( 0.2517E+00, 0.1378E+01)( 0.1325E+01, 0.3182E+00)( 0.1842E+00, 0.1828E+00)( 0.2031E+01, 0.7345E-01)( 0.4389E-02, 0.3995E-02)( 0.3797E+01, 0.1957E+01)( ( 0.1148E+00, 0.1318E+00)( -0.2443E+00, 0.1278E+01)( 0.1444E+01, 0.3845E+00)( 0.2641E+00, 0.1789E+00)( 0.2065E+01, 0.7726E-01)( 0.4153E-02, 0.3800E-02)( 0.3533E+01, 0.1923E+01)( ( 0.1793E+00, 0.1318E+00)( -0.4879E+00, 0.9414E+00)( 0.1583E+01, 0.4945E+00)( 0.3427E+00, 0.1793E+00)( 0.2100E+01, 0.8149E-01)( 0.4637E-02, 0.3814E-02)( 0.3543E+01, 0.1701E+01)( ( 0.2410E+00, 0.1318E+00)( -0.5015E+00, 0.6483E+00)( 0.1724E+01, 0.6755E+00)( 0.4195E+00, 0.1859E+00)( 0.2137E+01, 0.8695E-01)( 0.5387E-02, 0.4679E-02)( 0.3785E+01, 0.1601E+01)( ( 0.2997E+00, 0.1318E+00)( -0.4257E+00, 0.4692E+00)( 0.1818E+01, 0.9456E+00)( 0.4924E+00, 0.1999E+00)( 0.2174E+01, 0.9426E-01)( 0.5697E-02, 0.6455E-02)( 0.4064E+01, 0.1715E+01)( ( 0.3550E+00, 0.1318E+00)( -0.3407E+00, 0.3764E+00)( 0.1795E+01, 0.1267E+01)( 0.5583E+00, 0.2210E+00)( 0.2209E+01, 0.1035E+00)( 0.4885E-02, 0.8731E-02)( 0.4226E+01, 0.1977E+01)( ( 0.4064E+00, 0.1318E+00)( -0.2725E+00, 0.3333E+00)( 0.1640E+01, 0.1549E+01)( 0.6146E+00, 0.2463E+00)( 0.2242E+01, 0.1137E+00)( 0.2773E-02, 0.1051E-01)( 0.4227E+01, 0.2252E+01)( ( 0.4539E+00, 0.1318E+00)( -0.2242E+00, 0.3156E+00)( 0.1413E+01, 0.1723E+01)( 0.6612E+00, 0.2726E+00)( 0.2272E+01, 0.1236E+00)( 0.2107E-03, 0.1105E-01)( 0.4123E+01, 0.2446E+01)( ( 0.4969E+00, 0.1318E+00)( -0.1919E+00, 0.3105E+00)( 0.1190E+01, 0.1786E+01)( 0.6992E+00, 0.2979E+00)( 0.2300E+01, 0.1322E+00)( -0.1871E-02, 0.1075E-01)( 0.3995E+01, 0.2538E+01)( ( 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0.2409E+01, 0.1596E+00)( -0.9361E-02, 0.7978E-02)( 0.3871E+01, 0.2488E+01)( ( 0.6584E+00, 0.1318E+00)( -0.1814E+00, 0.3220E+00)( 0.8529E+00, 0.1631E+01)( 0.8066E+00, 0.3689E+00)( 0.2415E+01, 0.1608E+00)( -0.9756E-02, 0.7647E-02)( 0.3883E+01, 0.2490E+01)( ( 0.6635E+00, 0.1318E+00)( -0.1838E+00, 0.3205E+00)( 0.8571E+00, 0.1633E+01)( 0.8103E+00, 0.3696E+00)( 0.2419E+01, 0.1618E+00)( -0.1004E-01, 0.7390E-02)( 0.3892E+01, 0.2492E+01)( ( 0.6771E+00, 0.1318E+00)( -0.1902E+00, 0.3151E+00)( 0.8699E+00, 0.1646E+01)( 0.8210E+00, 0.3714E+00)( 0.2430E+01, 0.1644E+00)( -0.1076E-01, 0.6619E-02)( 0.3920E+01, 0.2503E+01)( ( 0.6984E+00, 0.1318E+00)( -0.1991E+00, 0.3033E+00)( 0.8889E+00, 0.1686E+01)( 0.8400E+00, 0.3738E+00)( 0.2448E+01, 0.1688E+00)( -0.1176E-01, 0.5230E-02)( 0.3966E+01, 0.2537E+01)( ( 0.7223E+00, 0.1318E+00)( -0.2057E+00, 0.2863E+00)( 0.8988E+00, 0.1760E+01)( 0.8648E+00, 0.3772E+00)( 0.2470E+01, 0.1745E+00)( -0.1262E-01, 0.3456E-02)( 0.4015E+01, 0.2601E+01)( ( 0.7425E+00, 0.1318E+00)( -0.2079E+00, 0.2703E+00)( 0.8875E+00, 0.1843E+01)( 0.8884E+00, 0.3818E+00)( 0.2488E+01, 0.1800E+00)( -0.1312E-01, 0.1833E-02)( 0.4043E+01, 0.2677E+01)( ( 0.7574E+00, 0.1318E+00)( -0.2077E+00, 0.2586E+00)( 0.8632E+00, 0.1913E+01)( 0.9069E+00, 0.3866E+00)( 0.2502E+01, 0.1844E+00)( -0.1337E-01, 0.5967E-03)( 0.4051E+01, 0.2743E+01)( ( 0.7499E+00, 0.1224E+00)( -0.2157E+00, 0.2643E+00)( 0.9244E+00, 0.1891E+01)( 0.9003E+00, 0.3721E+00)( 0.2498E+01, 0.1732E+00)( -0.1406E-01, 0.1383E-02)( 0.4093E+01, 0.2702E+01)( ( 0.7499E+00, 0.1035E+00)( -0.2334E+00, 0.2631E+00)( 0.1041E+01, 0.1912E+01)( 0.9050E+00, 0.3464E+00)( 0.2504E+01, 0.1549E+00)( -0.1580E-01, 0.1722E-02)( 0.4201E+01, 0.2678E+01)( ( 0.7499E+00, 0.8470E-01)( -0.2550E+00, 0.2598E+00)( 0.1199E+01, 0.1916E+01)( 0.9084E+00, 0.3172E+00)( 0.2509E+01, 0.1358E+00)( -0.1774E-01, 0.2048E-02)( 0.4344E+01, 0.2631E+01)( ( 0.7499E+00, 0.6588E-01)( -0.2819E+00, 0.2519E+00)( 0.1417E+01, 0.1892E+01)( 0.9105E+00, 0.2829E+00)( 0.2514E+01, 0.1153E+00)( -0.1991E-01, 0.2274E-02)( 0.4540E+01, 0.2544E+01)( ( 0.7499E+00, 0.4706E-01)( -0.3157E+00, 0.2339E+00)( 0.1726E+01, 0.1811E+01)( 0.9124E+00, 0.2401E+00)( 0.2520E+01, 0.9296E-01)( -0.2233E-01, 0.2234E-02)( 0.4820E+01, 0.2380E+01)( ( 0.7499E+00, 0.2823E-01)( -0.3571E+00, 0.1940E+00)( 0.2176E+01, 0.1616E+01)( 0.9170E+00, 0.1827E+00)( 0.2527E+01, 0.6723E-01)( -0.2499E-01, 0.1608E-02)( 0.5237E+01, 0.2062E+01)( ( 0.7499E+00, 0.9412E-02)( -0.4029E+00, 0.1041E+00)( 0.2907E+01, 0.1181E+01)( 0.9351E+00, 0.9598E-01)( 0.2538E+01, 0.3508E-01)( -0.2791E-01, -0.6634E-03)( 0.5949E+01, 0.1415E+01)( #Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kk # I1 : 54 # ISPIN : 1 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( -0.3137E+00, -0.3381E-03)( -0.7291E+00, -0.6082E-03)( -0.9572E+00, -0.5812E-03)( -0.1084E+01, -0.4721E-03)( 0.7736E-02, 0.8610E-04)( -0.3077E+01, -0.1913E-02)( ( -0.1200E+01, 0.1703E-01)( -0.3137E+00, -0.1716E-02)( -0.7291E+00, -0.3085E-02)( -0.9572E+00, -0.2948E-02)( -0.1084E+01, -0.2394E-02)( 0.7753E-02, 0.4355E-03)( -0.3077E+01, -0.9707E-02)( ( -0.1200E+01, 0.3914E-01)( -0.3137E+00, -0.3929E-02)( -0.7292E+00, -0.7058E-02)( -0.9574E+00, -0.6737E-02)( -0.1084E+01, -0.5470E-02)( 0.7822E-02, 0.9834E-03)( -0.3077E+01, -0.2221E-01)( ( -0.1200E+01, 0.6588E-01)( -0.3137E+00, -0.6564E-02)( -0.7293E+00, -0.1176E-01)( -0.9576E+00, -0.1121E-01)( -0.1085E+01, -0.9093E-02)( 0.7959E-02, 0.1596E-02)( -0.3077E+01, -0.3703E-01)( ( -0.1200E+01, 0.9262E-01)( -0.3136E+00, -0.9141E-02)( -0.7294E+00, -0.1634E-01)( -0.9578E+00, -0.1553E-01)( -0.1085E+01, -0.1259E-01)( 0.8125E-02, 0.2141E-02)( -0.3078E+01, -0.5146E-01)( ( -0.1200E+01, 0.1147E+00)( -0.3135E+00, -0.1123E-01)( -0.7294E+00, -0.2002E-01)( -0.9580E+00, -0.1900E-01)( -0.1085E+01, -0.1538E-01)( 0.8263E-02, 0.2542E-02)( -0.3078E+01, -0.6309E-01)( ( -0.1200E+01, 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-0.2325E-01)( -0.9678E+00, -0.2161E-01)( -0.1093E+01, -0.1723E-01)( 0.9400E-02, 0.2587E-02)( -0.3111E+01, -0.7284E-01)( ( -0.1109E+01, 0.1318E+00)( -0.3222E+00, -0.1365E-01)( -0.7447E+00, -0.2360E-01)( -0.9723E+00, -0.2174E-01)( -0.1097E+01, -0.1723E-01)( 0.9890E-02, 0.2541E-02)( -0.3126E+01, -0.7368E-01)( ( -0.1075E+01, 0.1318E+00)( -0.3257E+00, -0.1407E-01)( -0.7507E+00, -0.2409E-01)( -0.9778E+00, -0.2198E-01)( -0.1101E+01, -0.1729E-01)( 0.1048E-01, 0.2523E-02)( -0.3145E+01, -0.7491E-01)( ( -0.1037E+01, 0.1318E+00)( -0.3298E+00, -0.1461E-01)( -0.7577E+00, -0.2476E-01)( -0.9841E+00, -0.2234E-01)( -0.1106E+01, -0.1742E-01)( 0.1117E-01, 0.2542E-02)( -0.3166E+01, -0.7660E-01)( ( -0.9938E+00, 0.1318E+00)( -0.3346E+00, -0.1531E-01)( -0.7658E+00, -0.2564E-01)( -0.9914E+00, -0.2283E-01)( -0.1112E+01, -0.1764E-01)( 0.1196E-01, 0.2607E-02)( -0.3191E+01, -0.7881E-01)( ( -0.9464E+00, 0.1318E+00)( -0.3401E+00, -0.1618E-01)( -0.7750E+00, -0.2675E-01)( -0.9996E+00, -0.2347E-01)( -0.1118E+01, -0.1793E-01)( 0.1287E-01, 0.2724E-02)( -0.3220E+01, -0.8161E-01)( ( -0.8949E+00, 0.1318E+00)( -0.3465E+00, -0.1727E-01)( -0.7856E+00, -0.2813E-01)( -0.1009E+01, -0.2428E-01)( -0.1125E+01, -0.1832E-01)( 0.1392E-01, 0.2903E-02)( -0.3252E+01, -0.8510E-01)( ( -0.8397E+00, 0.1318E+00)( -0.3539E+00, -0.1864E-01)( -0.7975E+00, -0.2985E-01)( -0.1019E+01, -0.2528E-01)( -0.1133E+01, -0.1880E-01)( 0.1513E-01, 0.3159E-02)( -0.3288E+01, -0.8941E-01)( ( -0.7810E+00, 0.1318E+00)( -0.3623E+00, -0.2037E-01)( -0.8110E+00, -0.3200E-01)( -0.1031E+01, -0.2650E-01)( -0.1141E+01, -0.1938E-01)( 0.1654E-01, 0.3515E-02)( -0.3328E+01, -0.9473E-01)( ( -0.7193E+00, 0.1318E+00)( -0.3720E+00, -0.2260E-01)( -0.8262E+00, -0.3469E-01)( -0.1043E+01, -0.2798E-01)( -0.1150E+01, -0.2008E-01)( 0.1820E-01, 0.4005E-02)( -0.3373E+01, -0.1013E+00)( ( -0.6548E+00, 0.1318E+00)( -0.3832E+00, -0.2554E-01)( -0.8434E+00, -0.3813E-01)( -0.1057E+01, -0.2981E-01)( -0.1160E+01, -0.2092E-01)( 0.2017E-01, 0.4684E-02)( -0.3424E+01, -0.1097E+00)( ( -0.5880E+00, 0.1318E+00)( -0.3962E+00, -0.2957E-01)( -0.8630E+00, -0.4266E-01)( -0.1072E+01, -0.3209E-01)( -0.1171E+01, -0.2194E-01)( 0.2255E-01, 0.5646E-02)( -0.3480E+01, -0.1206E+00)( ( -0.5194E+00, 0.1318E+00)( -0.4114E+00, -0.3535E-01)( -0.8855E+00, -0.4881E-01)( -0.1089E+01, -0.3500E-01)( -0.1183E+01, -0.2320E-01)( 0.2546E-01, 0.7051E-02)( -0.3543E+01, -0.1353E+00)( ( -0.4492E+00, 0.1318E+00)( -0.4294E+00, -0.4420E-01)( -0.9113E+00, -0.5764E-01)( -0.1108E+01, -0.3887E-01)( -0.1195E+01, -0.2481E-01)( 0.2907E-01, 0.9202E-02)( -0.3615E+01, -0.1563E+00)( ( -0.3779E+00, 0.1318E+00)( -0.4498E+00, -0.5880E-01)( -0.9410E+00, -0.7116E-01)( -0.1129E+01, -0.4429E-01)( -0.1208E+01, -0.2699E-01)( 0.3355E-01, 0.1269E-01)( -0.3695E+01, -0.1885E+00)( ( -0.3060E+00, 0.1318E+00)( -0.4695E+00, -0.8378E-01)( -0.9740E+00, -0.9338E-01)( -0.1152E+01, -0.5243E-01)( -0.1223E+01, -0.3014E-01)( 0.3884E-01, 0.1875E-01)( -0.3780E+01, -0.2410E+00)( ( -0.2339E+00, 0.1318E+00)( -0.4767E+00, -0.1201E+00)( -0.1005E+01, -0.1302E+00)( -0.1177E+01, -0.6541E-01)( -0.1238E+01, -0.3489E-01)( 0.4357E-01, 0.2960E-01)( -0.3852E+01, -0.3210E+00)( ( -0.1620E+00, 0.1318E+00)( -0.4614E+00, -0.1510E+00)( -0.1017E+01, -0.1814E+00)( -0.1199E+01, -0.8516E-01)( -0.1251E+01, -0.4135E-01)( 0.4205E-01, 0.4695E-01)( -0.3886E+01, -0.4119E+00)( ( -0.9077E-01, 0.1318E+00)( -0.4378E+00, -0.1553E+00)( -0.9970E+00, -0.2217E+00)( -0.1211E+01, -0.1063E+00)( -0.1262E+01, -0.4697E-01)( 0.2557E-01, 0.6152E-01)( -0.3882E+01, -0.4688E+00)( ( -0.2059E-01, 0.1318E+00)( -0.4366E+00, -0.1398E+00)( -0.9774E+00, -0.2240E+00)( -0.1221E+01, -0.1203E+00)( -0.1273E+01, -0.4926E-01)( 0.7096E-02, 0.5824E-01)( -0.3901E+01, -0.4751E+00)( ( 0.4808E-01, 0.1318E+00)( -0.4569E+00, -0.1332E+00)( -0.9806E+00, -0.2169E+00)( -0.1230E+01, -0.1334E+00)( -0.1287E+01, -0.5186E-01)( -0.1909E-03, 0.5056E-01)( -0.3955E+01, -0.4848E+00)( ( 0.1148E+00, 0.1318E+00)( -0.4849E+00, -0.1376E+00)( -0.9992E+00, -0.2062E+00)( -0.1236E+01, -0.1371E+00)( -0.1301E+01, -0.5499E-01)( -0.3788E-02, 0.4423E-01)( -0.4026E+01, -0.4917E+00)( ( 0.1793E+00, 0.1318E+00)( -0.5207E+00, -0.1561E+00)( -0.1041E+01, -0.2036E+00)( -0.1256E+01, -0.1332E+00)( -0.1317E+01, -0.5728E-01)( -0.3870E-02, 0.3753E-01)( -0.4138E+01, -0.5126E+00)( ( 0.2410E+00, 0.1318E+00)( -0.5549E+00, -0.1979E+00)( -0.1095E+01, -0.2248E+00)( -0.1288E+01, -0.1371E+00)( -0.1334E+01, -0.6008E-01)( 0.4407E-03, 0.3274E-01)( -0.4272E+01, -0.5872E+00)( ( 0.2997E+00, 0.1318E+00)( -0.5668E+00, -0.2619E+00)( -0.1145E+01, -0.2754E+00)( -0.1324E+01, -0.1548E+00)( -0.1354E+01, -0.6610E-01)( 0.7225E-02, 0.3215E-01)( -0.4382E+01, -0.7260E+00)( ( 0.3550E+00, 0.1318E+00)( -0.5416E+00, -0.3225E+00)( -0.1171E+01, -0.3493E+00)( -0.1353E+01, -0.1834E+00)( -0.1372E+01, -0.7577E-01)( 0.1405E-01, 0.3594E-01)( -0.4423E+01, -0.8950E+00)( ( 0.4064E+00, 0.1318E+00)( -0.4975E+00, -0.3539E+00)( -0.1162E+01, -0.4242E+00)( -0.1372E+01, -0.2169E+00)( -0.1386E+01, -0.8719E-01)( 0.1921E-01, 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-0.4971E+00)( -0.1348E+01, -0.3476E+00)( -0.1437E+01, -0.1458E+00)( -0.3359E-01, 0.9534E-01)( -0.4216E+01, -0.1216E+01)( ( 0.6984E+00, 0.1318E+00)( -0.4192E+00, -0.3164E+00)( -0.9835E+00, -0.4877E+00)( -0.1348E+01, -0.3468E+00)( -0.1441E+01, -0.1488E+00)( -0.4121E-01, 0.9153E-01)( -0.4232E+01, -0.1208E+01)( ( 0.7223E+00, 0.1318E+00)( -0.4285E+00, -0.3133E+00)( -0.9886E+00, -0.4788E+00)( -0.1350E+01, -0.3461E+00)( -0.1446E+01, -0.1522E+00)( -0.4764E-01, 0.8613E-01)( -0.4261E+01, -0.1204E+01)( ( 0.7425E+00, 0.1318E+00)( -0.4387E+00, -0.3129E+00)( -0.9959E+00, -0.4741E+00)( -0.1355E+01, -0.3470E+00)( -0.1451E+01, -0.1556E+00)( -0.5133E-01, 0.8146E-01)( -0.4292E+01, -0.1208E+01)( ( 0.7574E+00, 0.1318E+00)( -0.4472E+00, -0.3143E+00)( -0.1002E+01, -0.4726E+00)( -0.1359E+01, -0.3489E+00)( -0.1454E+01, -0.1585E+00)( -0.5318E-01, 0.7836E-01)( -0.4316E+01, -0.1216E+01)( ( 0.7499E+00, 0.1224E+00)( -0.4436E+00, -0.3077E+00)( -0.9979E+00, -0.4688E+00)( -0.1358E+01, -0.3449E+00)( -0.1454E+01, -0.1547E+00)( -0.5442E-01, 0.8095E-01)( -0.4308E+01, -0.1195E+01)( ( 0.7499E+00, 0.1035E+00)( -0.4441E+00, -0.2942E+00)( -0.9956E+00, -0.4574E+00)( -0.1360E+01, -0.3372E+00)( -0.1458E+01, -0.1495E+00)( -0.5953E-01, 0.8238E-01)( -0.4317E+01, -0.1156E+01)( ( 0.7499E+00, 0.8470E-01)( -0.4435E+00, -0.2773E+00)( -0.9935E+00, -0.4407E+00)( -0.1361E+01, -0.3256E+00)( -0.1462E+01, -0.1431E+00)( -0.6621E-01, 0.8223E-01)( -0.4326E+01, -0.1104E+01)( ( 0.7499E+00, 0.6588E-01)( -0.4421E+00, -0.2558E+00)( -0.9933E+00, -0.4151E+00)( -0.1362E+01, -0.3074E+00)( -0.1466E+01, -0.1346E+00)( -0.7488E-01, 0.7933E-01)( -0.4338E+01, -0.1034E+01)( ( 0.7499E+00, 0.4706E-01)( -0.4420E+00, -0.2276E+00)( -0.9988E+00, -0.3744E+00)( -0.1365E+01, -0.2773E+00)( -0.1470E+01, -0.1222E+00)( -0.8589E-01, 0.7153E-01)( -0.4362E+01, -0.9299E+00)( ( 0.7499E+00, 0.2823E-01)( -0.4493E+00, -0.1888E+00)( -0.1018E+01, -0.3060E+00)( -0.1374E+01, -0.2252E+00)( -0.1477E+01, -0.1019E+00)( -0.9929E-01, 0.5474E-01)( -0.4418E+01, -0.7671E+00)( ( 0.7499E+00, 0.9412E-02)( -0.4896E+00, -0.1285E+00)( -0.1075E+01, -0.1865E+00)( -0.1404E+01, -0.1311E+00)( -0.1490E+01, -0.6455E-01)( -0.1156E+00, 0.2138E-01)( -0.4575E+01, -0.4893E+00)( #Vac0 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kk # I1 : 54 # ISPIN : 2 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( 0.3137E+00, 0.3381E-03)( 0.7291E+00, 0.6082E-03)( 0.9572E+00, 0.5812E-03)( 0.1084E+01, 0.4721E-03)( -0.7736E-02, -0.8610E-04)( 0.3077E+01, 0.1913E-02)( ( -0.1200E+01, 0.1703E-01)( 0.3137E+00, 0.1716E-02)( 0.7291E+00, 0.3085E-02)( 0.9572E+00, 0.2948E-02)( 0.1084E+01, 0.2394E-02)( -0.7753E-02, -0.4355E-03)( 0.3077E+01, 0.9707E-02)( ( -0.1200E+01, 0.3914E-01)( 0.3137E+00, 0.3929E-02)( 0.7292E+00, 0.7058E-02)( 0.9574E+00, 0.6737E-02)( 0.1084E+01, 0.5470E-02)( -0.7822E-02, -0.9834E-03)( 0.3077E+01, 0.2221E-01)( ( -0.1200E+01, 0.6588E-01)( 0.3137E+00, 0.6564E-02)( 0.7293E+00, 0.1176E-01)( 0.9576E+00, 0.1121E-01)( 0.1085E+01, 0.9093E-02)( -0.7959E-02, -0.1596E-02)( 0.3077E+01, 0.3703E-01)( ( -0.1200E+01, 0.9262E-01)( 0.3136E+00, 0.9141E-02)( 0.7294E+00, 0.1634E-01)( 0.9578E+00, 0.1553E-01)( 0.1085E+01, 0.1259E-01)( -0.8125E-02, -0.2141E-02)( 0.3078E+01, 0.5146E-01)( ( -0.1200E+01, 0.1147E+00)( 0.3135E+00, 0.1123E-01)( 0.7294E+00, 0.2002E-01)( 0.9580E+00, 0.1900E-01)( 0.1085E+01, 0.1538E-01)( -0.8263E-02, -0.2542E-02)( 0.3078E+01, 0.6309E-01)( ( -0.1200E+01, 0.1284E+00)( 0.3135E+00, 0.1250E-01)( 0.7294E+00, 0.2225E-01)( 0.9580E+00, 0.2110E-01)( 0.1085E+01, 0.1707E-01)( -0.8344E-02, -0.2770E-02)( 0.3078E+01, 0.7016E-01)( ( -0.1198E+01, 0.1318E+00)( 0.3136E+00, 0.1282E-01)( 0.7297E+00, 0.2280E-01)( 0.9583E+00, 0.2160E-01)( 0.1086E+01, 0.1747E-01)( -0.8389E-02, -0.2814E-02)( 0.3079E+01, 0.7189E-01)( ( -0.1191E+01, 0.1318E+00)( 0.3142E+00, 0.1287E-01)( 0.7308E+00, 0.2283E-01)( 0.9594E+00, 0.2158E-01)( 0.1086E+01, 0.1742E-01)( -0.8502E-02, -0.2777E-02)( 0.3082E+01, 0.7193E-01)( ( -0.1179E+01, 0.1318E+00)( 0.3154E+00, 0.1296E-01)( 0.7328E+00, 0.2290E-01)( 0.9613E+00, 0.2156E-01)( 0.1088E+01, 0.1735E-01)( -0.8706E-02, -0.2719E-02)( 0.3089E+01, 0.7205E-01)( ( -0.1161E+01, 0.1318E+00)( 0.3171E+00, 0.1311E-01)( 0.7358E+00, 0.2303E-01)( 0.9641E+00, 0.2155E-01)( 0.1090E+01, 0.1728E-01)( -0.9005E-02, -0.2650E-02)( 0.3098E+01, 0.7233E-01)( ( -0.1138E+01, 0.1318E+00)( 0.3194E+00, 0.1334E-01)( 0.7398E+00, 0.2325E-01)( 0.9678E+00, 0.2161E-01)( 0.1093E+01, 0.1723E-01)( -0.9400E-02, -0.2587E-02)( 0.3111E+01, 0.7284E-01)( ( -0.1109E+01, 0.1318E+00)( 0.3222E+00, 0.1365E-01)( 0.7447E+00, 0.2360E-01)( 0.9723E+00, 0.2174E-01)( 0.1097E+01, 0.1723E-01)( -0.9890E-02, -0.2541E-02)( 0.3126E+01, 0.7368E-01)( ( -0.1075E+01, 0.1318E+00)( 0.3257E+00, 0.1407E-01)( 0.7507E+00, 0.2409E-01)( 0.9778E+00, 0.2198E-01)( 0.1101E+01, 0.1729E-01)( -0.1048E-01, -0.2523E-02)( 0.3145E+01, 0.7491E-01)( ( -0.1037E+01, 0.1318E+00)( 0.3298E+00, 0.1461E-01)( 0.7577E+00, 0.2476E-01)( 0.9841E+00, 0.2234E-01)( 0.1106E+01, 0.1742E-01)( -0.1117E-01, -0.2542E-02)( 0.3166E+01, 0.7660E-01)( ( -0.9938E+00, 0.1318E+00)( 0.3346E+00, 0.1531E-01)( 0.7658E+00, 0.2564E-01)( 0.9914E+00, 0.2283E-01)( 0.1112E+01, 0.1764E-01)( -0.1196E-01, -0.2607E-02)( 0.3191E+01, 0.7881E-01)( ( -0.9464E+00, 0.1318E+00)( 0.3401E+00, 0.1618E-01)( 0.7750E+00, 0.2675E-01)( 0.9996E+00, 0.2347E-01)( 0.1118E+01, 0.1793E-01)( -0.1287E-01, -0.2724E-02)( 0.3220E+01, 0.8161E-01)( ( -0.8949E+00, 0.1318E+00)( 0.3465E+00, 0.1727E-01)( 0.7856E+00, 0.2813E-01)( 0.1009E+01, 0.2428E-01)( 0.1125E+01, 0.1832E-01)( -0.1392E-01, -0.2903E-02)( 0.3252E+01, 0.8510E-01)( ( -0.8397E+00, 0.1318E+00)( 0.3539E+00, 0.1864E-01)( 0.7975E+00, 0.2985E-01)( 0.1019E+01, 0.2528E-01)( 0.1133E+01, 0.1880E-01)( -0.1513E-01, -0.3159E-02)( 0.3288E+01, 0.8941E-01)( ( -0.7810E+00, 0.1318E+00)( 0.3623E+00, 0.2037E-01)( 0.8110E+00, 0.3200E-01)( 0.1031E+01, 0.2650E-01)( 0.1141E+01, 0.1938E-01)( -0.1654E-01, -0.3515E-02)( 0.3328E+01, 0.9473E-01)( ( -0.7193E+00, 0.1318E+00)( 0.3720E+00, 0.2260E-01)( 0.8262E+00, 0.3469E-01)( 0.1043E+01, 0.2798E-01)( 0.1150E+01, 0.2008E-01)( -0.1820E-01, -0.4005E-02)( 0.3373E+01, 0.1013E+00)( ( -0.6548E+00, 0.1318E+00)( 0.3832E+00, 0.2554E-01)( 0.8434E+00, 0.3813E-01)( 0.1057E+01, 0.2981E-01)( 0.1160E+01, 0.2092E-01)( -0.2017E-01, -0.4684E-02)( 0.3424E+01, 0.1097E+00)( ( -0.5880E+00, 0.1318E+00)( 0.3962E+00, 0.2957E-01)( 0.8630E+00, 0.4266E-01)( 0.1072E+01, 0.3209E-01)( 0.1171E+01, 0.2194E-01)( -0.2255E-01, -0.5646E-02)( 0.3480E+01, 0.1206E+00)( ( -0.5194E+00, 0.1318E+00)( 0.4114E+00, 0.3535E-01)( 0.8855E+00, 0.4881E-01)( 0.1089E+01, 0.3500E-01)( 0.1183E+01, 0.2320E-01)( -0.2546E-01, -0.7051E-02)( 0.3543E+01, 0.1353E+00)( ( -0.4492E+00, 0.1318E+00)( 0.4294E+00, 0.4420E-01)( 0.9113E+00, 0.5764E-01)( 0.1108E+01, 0.3887E-01)( 0.1195E+01, 0.2481E-01)( -0.2907E-01, -0.9202E-02)( 0.3615E+01, 0.1563E+00)( ( -0.3779E+00, 0.1318E+00)( 0.4498E+00, 0.5880E-01)( 0.9410E+00, 0.7116E-01)( 0.1129E+01, 0.4429E-01)( 0.1208E+01, 0.2699E-01)( -0.3355E-01, -0.1269E-01)( 0.3695E+01, 0.1885E+00)( ( -0.3060E+00, 0.1318E+00)( 0.4695E+00, 0.8378E-01)( 0.9740E+00, 0.9338E-01)( 0.1152E+01, 0.5243E-01)( 0.1223E+01, 0.3014E-01)( -0.3884E-01, -0.1875E-01)( 0.3780E+01, 0.2410E+00)( ( -0.2339E+00, 0.1318E+00)( 0.4767E+00, 0.1201E+00)( 0.1005E+01, 0.1302E+00)( 0.1177E+01, 0.6541E-01)( 0.1238E+01, 0.3489E-01)( -0.4357E-01, -0.2960E-01)( 0.3852E+01, 0.3210E+00)( ( -0.1620E+00, 0.1318E+00)( 0.4614E+00, 0.1510E+00)( 0.1017E+01, 0.1814E+00)( 0.1199E+01, 0.8516E-01)( 0.1251E+01, 0.4135E-01)( -0.4205E-01, -0.4695E-01)( 0.3886E+01, 0.4119E+00)( ( -0.9077E-01, 0.1318E+00)( 0.4378E+00, 0.1553E+00)( 0.9970E+00, 0.2217E+00)( 0.1211E+01, 0.1063E+00)( 0.1262E+01, 0.4697E-01)( -0.2557E-01, -0.6152E-01)( 0.3882E+01, 0.4688E+00)( ( -0.2059E-01, 0.1318E+00)( 0.4366E+00, 0.1398E+00)( 0.9774E+00, 0.2240E+00)( 0.1221E+01, 0.1203E+00)( 0.1273E+01, 0.4926E-01)( -0.7096E-02, -0.5824E-01)( 0.3901E+01, 0.4751E+00)( ( 0.4808E-01, 0.1318E+00)( 0.4569E+00, 0.1332E+00)( 0.9806E+00, 0.2169E+00)( 0.1230E+01, 0.1334E+00)( 0.1287E+01, 0.5186E-01)( 0.1909E-03, -0.5056E-01)( 0.3955E+01, 0.4848E+00)( ( 0.1148E+00, 0.1318E+00)( 0.4849E+00, 0.1376E+00)( 0.9992E+00, 0.2062E+00)( 0.1236E+01, 0.1371E+00)( 0.1301E+01, 0.5499E-01)( 0.3788E-02, -0.4423E-01)( 0.4026E+01, 0.4917E+00)( ( 0.1793E+00, 0.1318E+00)( 0.5207E+00, 0.1561E+00)( 0.1041E+01, 0.2036E+00)( 0.1256E+01, 0.1332E+00)( 0.1317E+01, 0.5728E-01)( 0.3870E-02, -0.3753E-01)( 0.4138E+01, 0.5126E+00)( ( 0.2410E+00, 0.1318E+00)( 0.5549E+00, 0.1979E+00)( 0.1095E+01, 0.2248E+00)( 0.1288E+01, 0.1371E+00)( 0.1334E+01, 0.6008E-01)( -0.4407E-03, -0.3274E-01)( 0.4272E+01, 0.5872E+00)( ( 0.2997E+00, 0.1318E+00)( 0.5668E+00, 0.2619E+00)( 0.1145E+01, 0.2754E+00)( 0.1324E+01, 0.1548E+00)( 0.1354E+01, 0.6610E-01)( -0.7225E-02, -0.3215E-01)( 0.4382E+01, 0.7260E+00)( ( 0.3550E+00, 0.1318E+00)( 0.5416E+00, 0.3225E+00)( 0.1171E+01, 0.3493E+00)( 0.1353E+01, 0.1834E+00)( 0.1372E+01, 0.7577E-01)( -0.1405E-01, -0.3594E-01)( 0.4423E+01, 0.8950E+00)( ( 0.4064E+00, 0.1318E+00)( 0.4975E+00, 0.3539E+00)( 0.1162E+01, 0.4242E+00)( 0.1372E+01, 0.2169E+00)( 0.1386E+01, 0.8719E-01)( -0.1921E-01, -0.4342E-01)( 0.4398E+01, 0.1039E+01)( ( 0.4539E+00, 0.1318E+00)( 0.4597E+00, 0.3592E+00)( 0.1128E+01, 0.4772E+00)( 0.1382E+01, 0.2502E+00)( 0.1398E+01, 0.9823E-01)( -0.2156E-01, -0.5343E-01)( 0.4345E+01, 0.1131E+01)( ( 0.4969E+00, 0.1318E+00)( 0.4362E+00, 0.3533E+00)( 0.1089E+01, 0.5053E+00)( 0.1383E+01, 0.2796E+00)( 0.1407E+01, 0.1082E+00)( -0.2060E-01, -0.6460E-01)( 0.4295E+01, 0.1182E+01)( ( 0.5354E+00, 0.1318E+00)( 0.4238E+00, 0.3461E+00)( 0.1058E+01, 0.5171E+00)( 0.1380E+01, 0.3036E+00)( 0.1415E+01, 0.1171E+00)( -0.1630E-01, -0.7564E-01)( 0.4260E+01, 0.1208E+01)( ( 0.5690E+00, 0.1318E+00)( 0.4173E+00, 0.3407E+00)( 0.1034E+01, 0.5207E+00)( 0.1374E+01, 0.3219E+00)( 0.1421E+01, 0.1249E+00)( -0.9057E-02, 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0.5031E+00)( 0.1350E+01, 0.3475E+00)( 0.1435E+01, 0.1438E+00)( 0.2795E-01, -0.9690E-01)( 0.4211E+01, 0.1221E+01)( ( 0.6771E+00, 0.1318E+00)( 0.4138E+00, 0.3208E+00)( 0.9836E+00, 0.4971E+00)( 0.1348E+01, 0.3476E+00)( 0.1437E+01, 0.1458E+00)( 0.3359E-01, -0.9534E-01)( 0.4216E+01, 0.1216E+01)( ( 0.6984E+00, 0.1318E+00)( 0.4192E+00, 0.3164E+00)( 0.9835E+00, 0.4877E+00)( 0.1348E+01, 0.3468E+00)( 0.1441E+01, 0.1488E+00)( 0.4121E-01, -0.9153E-01)( 0.4232E+01, 0.1208E+01)( ( 0.7223E+00, 0.1318E+00)( 0.4285E+00, 0.3133E+00)( 0.9886E+00, 0.4788E+00)( 0.1350E+01, 0.3461E+00)( 0.1446E+01, 0.1522E+00)( 0.4764E-01, -0.8613E-01)( 0.4261E+01, 0.1204E+01)( ( 0.7425E+00, 0.1318E+00)( 0.4387E+00, 0.3129E+00)( 0.9959E+00, 0.4741E+00)( 0.1355E+01, 0.3470E+00)( 0.1451E+01, 0.1556E+00)( 0.5133E-01, -0.8146E-01)( 0.4292E+01, 0.1208E+01)( ( 0.7574E+00, 0.1318E+00)( 0.4472E+00, 0.3143E+00)( 0.1002E+01, 0.4726E+00)( 0.1359E+01, 0.3489E+00)( 0.1454E+01, 0.1585E+00)( 0.5318E-01, -0.7836E-01)( 0.4316E+01, 0.1216E+01)( ( 0.7499E+00, 0.1224E+00)( 0.4436E+00, 0.3077E+00)( 0.9979E+00, 0.4688E+00)( 0.1358E+01, 0.3449E+00)( 0.1454E+01, 0.1547E+00)( 0.5442E-01, -0.8095E-01)( 0.4308E+01, 0.1195E+01)( ( 0.7499E+00, 0.1035E+00)( 0.4441E+00, 0.2942E+00)( 0.9956E+00, 0.4574E+00)( 0.1360E+01, 0.3372E+00)( 0.1458E+01, 0.1495E+00)( 0.5953E-01, -0.8238E-01)( 0.4317E+01, 0.1156E+01)( ( 0.7499E+00, 0.8470E-01)( 0.4435E+00, 0.2773E+00)( 0.9935E+00, 0.4407E+00)( 0.1361E+01, 0.3256E+00)( 0.1462E+01, 0.1431E+00)( 0.6621E-01, -0.8223E-01)( 0.4326E+01, 0.1104E+01)( ( 0.7499E+00, 0.6588E-01)( 0.4421E+00, 0.2558E+00)( 0.9933E+00, 0.4151E+00)( 0.1362E+01, 0.3074E+00)( 0.1466E+01, 0.1346E+00)( 0.7488E-01, -0.7933E-01)( 0.4338E+01, 0.1034E+01)( ( 0.7499E+00, 0.4706E-01)( 0.4420E+00, 0.2276E+00)( 0.9988E+00, 0.3744E+00)( 0.1365E+01, 0.2773E+00)( 0.1470E+01, 0.1222E+00)( 0.8589E-01, -0.7153E-01)( 0.4362E+01, 0.9299E+00)( ( 0.7499E+00, 0.2823E-01)( 0.4493E+00, 0.1888E+00)( 0.1018E+01, 0.3060E+00)( 0.1374E+01, 0.2252E+00)( 0.1477E+01, 0.1019E+00)( 0.9929E-01, -0.5474E-01)( 0.4418E+01, 0.7671E+00)( ( 0.7499E+00, 0.9412E-02)( 0.4896E+00, 0.1285E+00)( 0.1075E+01, 0.1865E+00)( 0.1404E+01, 0.1311E+00)( 0.1490E+01, 0.6455E-01)( 0.1156E+00, -0.2138E-01)( 0.4575E+01, 0.4893E+00)( #Te52 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kk # I1 : 55 # ISPIN : 1 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( -0.3494E+00, -0.7849E-03)( -0.6330E+00, -0.9505E-03)( 0.1200E+01, -0.1022E-01)( -0.1599E+01, -0.8119E-03)( -0.1329E-01, -0.1631E-04)( -0.1394E+01, -0.1279E-01)( ( -0.1200E+01, 0.1703E-01)( -0.3493E+00, -0.3985E-02)( -0.6329E+00, -0.4826E-02)( 0.1199E+01, -0.5190E-01)( -0.1599E+01, -0.4123E-02)( -0.1329E-01, -0.8256E-04)( -0.1395E+01, -0.6492E-01)( ( -0.1200E+01, 0.3914E-01)( -0.3491E+00, -0.9150E-02)( -0.6328E+00, -0.1109E-01)( 0.1195E+01, -0.1190E+00)( -0.1599E+01, -0.9475E-02)( -0.1330E-01, -0.1873E-03)( -0.1400E+01, -0.1489E+00)( ( -0.1200E+01, 0.6588E-01)( -0.3486E+00, -0.1536E-01)( -0.6325E+00, -0.1863E-01)( 0.1184E+01, -0.1994E+00)( -0.1599E+01, -0.1593E-01)( -0.1331E-01, -0.3070E-03)( -0.1409E+01, -0.2496E+00)( ( -0.1200E+01, 0.9262E-01)( -0.3478E+00, -0.2152E-01)( -0.6320E+00, -0.2615E-01)( 0.1168E+01, -0.2782E+00)( -0.1599E+01, -0.2238E-01)( -0.1332E-01, -0.4170E-03)( -0.1424E+01, -0.3487E+00)( ( -0.1200E+01, 0.1147E+00)( -0.3470E+00, -0.2655E-01)( -0.6315E+00, -0.3233E-01)( 0.1151E+01, -0.3419E+00)( -0.1598E+01, -0.2770E-01)( -0.1333E-01, -0.5008E-03)( -0.1439E+01, -0.4290E+00)( ( -0.1200E+01, 0.1284E+00)( -0.3464E+00, -0.2964E-01)( -0.6311E+00, -0.3614E-01)( 0.1139E+01, -0.3805E+00)( -0.1598E+01, -0.3099E-01)( -0.1333E-01, -0.5496E-03)( -0.1450E+01, -0.4778E+00)( ( -0.1198E+01, 0.1318E+00)( -0.3466E+00, -0.3047E-01)( -0.6315E+00, -0.3712E-01)( 0.1131E+01, -0.3883E+00)( -0.1599E+01, -0.3181E-01)( -0.1334E-01, 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0.1318E+00)( -0.3772E+00, -0.3756E-01)( -0.6676E+00, -0.4131E-01)( 0.8311E+00, -0.2951E+00)( -0.1629E+01, -0.3362E-01)( -0.1382E-01, -0.6183E-03)( -0.1857E+01, -0.4082E+00)( ( -0.1037E+01, 0.1318E+00)( -0.3882E+00, -0.4036E-01)( -0.6798E+00, -0.4285E-01)( 0.7515E+00, -0.2735E+00)( -0.1639E+01, -0.3424E-01)( -0.1400E-01, -0.6560E-03)( -0.1969E+01, -0.3916E+00)( ( -0.9938E+00, 0.1318E+00)( -0.4014E+00, -0.4391E-01)( -0.6939E+00, -0.4471E-01)( 0.6688E+00, -0.2524E+00)( -0.1650E+01, -0.3496E-01)( -0.1421E-01, -0.7074E-03)( -0.2091E+01, -0.3767E+00)( ( -0.9464E+00, 0.1318E+00)( -0.4174E+00, -0.4844E-01)( -0.7102E+00, -0.4696E-01)( 0.5846E+00, -0.2323E+00)( -0.1663E+01, -0.3579E-01)( -0.1447E-01, -0.7756E-03)( -0.2220E+01, -0.3643E+00)( ( -0.8949E+00, 0.1318E+00)( -0.4365E+00, -0.5425E-01)( -0.7288E+00, -0.4966E-01)( 0.5001E+00, -0.2137E+00)( -0.1677E+01, -0.3674E-01)( -0.1477E-01, -0.8642E-03)( -0.2357E+01, -0.3552E+00)( ( -0.8397E+00, 0.1318E+00)( -0.4595E+00, -0.6180E-01)( -0.7500E+00, 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-0.8749E+00, -0.2308E+00)( -0.2296E+01, -0.1190E+00)( 0.1303E-01, -0.3925E-01)( -0.4388E+01, -0.2788E+01)( ( 0.5354E+00, 0.1318E+00)( 0.1997E+00, -0.2025E+00)( -0.1241E+01, -0.2335E+01)( -0.9077E+00, -0.2446E+00)( -0.2323E+01, -0.1249E+00)( 0.1915E-01, -0.3381E-01)( -0.4253E+01, -0.2940E+01)( ( 0.5690E+00, 0.1318E+00)( 0.1856E+00, -0.1935E+00)( -0.1024E+01, -0.2448E+01)( -0.9386E+00, -0.2567E+00)( -0.2348E+01, -0.1300E+00)( 0.2262E-01, -0.2790E-01)( -0.4102E+01, -0.3056E+01)( ( 0.5976E+00, 0.1318E+00)( 0.1732E+00, -0.1862E+00)( -0.8038E+00, -0.2515E+01)( -0.9670E+00, -0.2679E+00)( -0.2370E+01, -0.1346E+00)( 0.2383E-01, -0.2251E-01)( -0.3944E+01, -0.3126E+01)( ( 0.6209E+00, 0.1318E+00)( 0.1625E+00, -0.1811E+00)( -0.6035E+00, -0.2534E+01)( -0.9917E+00, -0.2783E+00)( -0.2389E+01, -0.1384E+00)( 0.2352E-01, -0.1836E-01)( -0.3798E+01, -0.3150E+01)( ( 0.6389E+00, 0.1318E+00)( 0.1541E+00, -0.1780E+00)( -0.4442E+00, -0.2518E+01)( -0.1012E+01, -0.2875E+00)( -0.2404E+01, -0.1415E+00)( 0.2258E-01, -0.1569E-01)( -0.3683E+01, -0.3141E+01)( ( 0.6514E+00, 0.1318E+00)( 0.1483E+00, -0.1764E+00)( -0.3355E+00, -0.2490E+01)( -0.1026E+01, -0.2946E+00)( -0.2414E+01, -0.1437E+00)( 0.2169E-01, -0.1420E-01)( -0.3605E+01, -0.3119E+01)( ( 0.6584E+00, 0.1318E+00)( 0.1451E+00, -0.1757E+00)( -0.2770E+00, -0.2468E+01)( -0.1034E+01, -0.2988E+00)( -0.2420E+01, -0.1450E+00)( 0.2114E-01, -0.1352E-01)( -0.3565E+01, -0.3101E+01)( ( 0.6635E+00, 0.1318E+00)( 0.1428E+00, -0.1754E+00)( -0.2362E+00, -0.2450E+01)( -0.1040E+01, -0.3020E+00)( -0.2424E+01, -0.1459E+00)( 0.2073E-01, -0.1310E-01)( -0.3537E+01, -0.3086E+01)( ( 0.6771E+00, 0.1318E+00)( 0.1367E+00, -0.1748E+00)( -0.1329E+00, -0.2390E+01)( -0.1056E+01, -0.3113E+00)( -0.2436E+01, -0.1485E+00)( 0.1965E-01, -0.1225E-01)( -0.3468E+01, -0.3037E+01)( ( 0.6984E+00, 0.1318E+00)( 0.1282E+00, -0.1753E+00)( -0.8130E-03, -0.2275E+01)( -0.1081E+01, -0.3278E+00)( -0.2455E+01, -0.1528E+00)( 0.1826E-01, -0.1169E-01)( -0.3390E+01, -0.2943E+01)( ( 0.7223E+00, 0.1318E+00)( 0.1206E+00, -0.1775E+00)( 0.9800E-01, -0.2129E+01)( -0.1108E+01, -0.3495E+00)( -0.2478E+01, -0.1582E+00)( 0.1749E-01, -0.1185E-01)( -0.3349E+01, -0.2826E+01)( ( 0.7425E+00, 0.1318E+00)( 0.1165E+00, -0.1800E+00)( 0.1414E+00, -0.2009E+01)( -0.1129E+01, -0.3702E+00)( -0.2497E+01, -0.1633E+00)( 0.1771E-01, -0.1224E-01)( -0.3351E+01, -0.2735E+01)( ( 0.7574E+00, 0.1318E+00)( 0.1149E+00, -0.1818E+00)( 0.1535E+00, -0.1931E+01)( -0.1144E+01, -0.3865E+00)( -0.2512E+01, -0.1674E+00)( 0.1840E-01, -0.1246E-01)( -0.3369E+01, -0.2679E+01)( ( 0.7499E+00, 0.1224E+00)( 0.1141E+00, -0.1800E+00)( 0.2020E+00, -0.1974E+01)( -0.1147E+01, -0.3688E+00)( -0.2507E+01, -0.1560E+00)( 0.1776E-01, -0.1283E-01)( -0.3320E+01, -0.2692E+01)( ( 0.7499E+00, 0.1035E+00)( 0.1093E+00, -0.1785E+00)( 0.3287E+00, -0.1967E+01)( -0.1170E+01, -0.3491E+00)( -0.2512E+01, -0.1371E+00)( 0.1661E-01, -0.1398E-01)( -0.3227E+01, -0.2645E+01)( ( 0.7499E+00, 0.8470E-01)( 0.1007E+00, -0.1775E+00)( 0.4902E+00, -0.1924E+01)( -0.1197E+01, -0.3274E+00)( -0.2516E+01, -0.1174E+00)( 0.1421E-01, -0.1552E-01)( -0.3108E+01, -0.2562E+01)( ( 0.7499E+00, 0.6588E-01)( 0.8602E-01, -0.1767E+00)( 0.6946E+00, -0.1824E+01)( -0.1229E+01, -0.3024E+00)( -0.2520E+01, -0.9687E-01)( 0.1003E-01, -0.1759E-01)( -0.2959E+01, -0.2417E+01)( ( 0.7499E+00, 0.4706E-01)( 0.6141E-01, -0.1752E+00)( 0.9466E+00, -0.1625E+01)( -0.1271E+01, -0.2715E+00)( -0.2524E+01, -0.7487E-01)( 0.3328E-02, -0.2034E-01)( -0.2784E+01, -0.2167E+01)( ( 0.7499E+00, 0.2823E-01)( 0.1789E-01, -0.1700E+00)( 0.1235E+01, -0.1257E+01)( -0.1328E+01, -0.2287E+00)( -0.2528E+01, -0.5037E-01)( -0.7282E-02, -0.2381E-01)( -0.2610E+01, -0.1730E+01)( ( 0.7499E+00, 0.9412E-02)( -0.7773E-01, -0.1448E+00)( 0.1507E+01, -0.5844E+00)( -0.1423E+01, -0.1624E+00)( -0.2533E+01, -0.2081E-01)( -0.2728E-01, -0.2697E-01)( -0.2554E+01, -0.9394E+00)( #Te52 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kk # I1 : 55 # ISPIN : 2 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( 0.3494E+00, 0.7849E-03)( 0.6330E+00, 0.9505E-03)( -0.1200E+01, 0.1022E-01)( 0.1599E+01, 0.8119E-03)( 0.1329E-01, 0.1631E-04)( 0.1394E+01, 0.1279E-01)( ( -0.1200E+01, 0.1703E-01)( 0.3493E+00, 0.3985E-02)( 0.6329E+00, 0.4826E-02)( -0.1199E+01, 0.5190E-01)( 0.1599E+01, 0.4123E-02)( 0.1329E-01, 0.8256E-04)( 0.1395E+01, 0.6492E-01)( ( -0.1200E+01, 0.3914E-01)( 0.3491E+00, 0.9150E-02)( 0.6328E+00, 0.1109E-01)( -0.1195E+01, 0.1190E+00)( 0.1599E+01, 0.9475E-02)( 0.1330E-01, 0.1873E-03)( 0.1400E+01, 0.1489E+00)( ( -0.1200E+01, 0.6588E-01)( 0.3486E+00, 0.1536E-01)( 0.6325E+00, 0.1863E-01)( -0.1184E+01, 0.1994E+00)( 0.1599E+01, 0.1593E-01)( 0.1331E-01, 0.3070E-03)( 0.1409E+01, 0.2496E+00)( ( -0.1200E+01, 0.9262E-01)( 0.3478E+00, 0.2152E-01)( 0.6320E+00, 0.2615E-01)( -0.1168E+01, 0.2782E+00)( 0.1599E+01, 0.2238E-01)( 0.1332E-01, 0.4170E-03)( 0.1424E+01, 0.3487E+00)( ( -0.1200E+01, 0.1147E+00)( 0.3470E+00, 0.2655E-01)( 0.6315E+00, 0.3233E-01)( -0.1151E+01, 0.3419E+00)( 0.1598E+01, 0.2770E-01)( 0.1333E-01, 0.5008E-03)( 0.1439E+01, 0.4290E+00)( ( -0.1200E+01, 0.1284E+00)( 0.3464E+00, 0.2964E-01)( 0.6311E+00, 0.3614E-01)( -0.1139E+01, 0.3805E+00)( 0.1598E+01, 0.3099E-01)( 0.1333E-01, 0.5496E-03)( 0.1450E+01, 0.4778E+00)( ( -0.1198E+01, 0.1318E+00)( 0.3466E+00, 0.3047E-01)( 0.6315E+00, 0.3712E-01)( -0.1131E+01, 0.3883E+00)( 0.1599E+01, 0.3181E-01)( 0.1334E-01, 0.5612E-03)( 0.1459E+01, 0.4883E+00)( ( -0.1191E+01, 0.1318E+00)( 0.3481E+00, 0.3081E-01)( 0.6334E+00, 0.3733E-01)( -0.1112E+01, 0.3818E+00)( 0.1600E+01, 0.3191E-01)( 0.1336E-01, 0.5612E-03)( 0.1484E+01, 0.4824E+00)( ( -0.1179E+01, 0.1318E+00)( 0.3510E+00, 0.3143E-01)( 0.6370E+00, 0.3772E-01)( -0.1078E+01, 0.3705E+00)( 0.1603E+01, 0.3208E-01)( 0.1341E-01, 0.5623E-03)( 0.1527E+01, 0.4723E+00)( ( -0.1161E+01, 0.1318E+00)( 0.3553E+00, 0.3237E-01)( 0.6421E+00, 0.3829E-01)( -0.1031E+01, 0.3552E+00)( 0.1608E+01, 0.3234E-01)( 0.1347E-01, 0.5664E-03)( 0.1587E+01, 0.4588E+00)( ( -0.1138E+01, 0.1318E+00)( 0.3609E+00, 0.3367E-01)( 0.6489E+00, 0.3906E-01)( -0.9730E+00, 0.3369E+00)( 0.1613E+01, 0.3267E-01)( 0.1356E-01, 0.5756E-03)( 0.1664E+01, 0.4429E+00)( ( -0.1109E+01, 0.1318E+00)( 0.3682E+00, 0.3537E-01)( 0.6574E+00, 0.4006E-01)( -0.9056E+00, 0.3165E+00)( 0.1621E+01, 0.3310E-01)( 0.1368E-01, 0.5922E-03)( 0.1754E+01, 0.4257E+00)( ( -0.1075E+01, 0.1318E+00)( 0.3772E+00, 0.3756E-01)( 0.6676E+00, 0.4131E-01)( -0.8311E+00, 0.2951E+00)( 0.1629E+01, 0.3362E-01)( 0.1382E-01, 0.6183E-03)( 0.1857E+01, 0.4082E+00)( ( -0.1037E+01, 0.1318E+00)( 0.3882E+00, 0.4036E-01)( 0.6798E+00, 0.4285E-01)( -0.7515E+00, 0.2735E+00)( 0.1639E+01, 0.3424E-01)( 0.1400E-01, 0.6560E-03)( 0.1969E+01, 0.3916E+00)( ( -0.9938E+00, 0.1318E+00)( 0.4014E+00, 0.4391E-01)( 0.6939E+00, 0.4471E-01)( -0.6688E+00, 0.2524E+00)( 0.1650E+01, 0.3496E-01)( 0.1421E-01, 0.7074E-03)( 0.2091E+01, 0.3767E+00)( ( -0.9464E+00, 0.1318E+00)( 0.4174E+00, 0.4844E-01)( 0.7102E+00, 0.4696E-01)( -0.5846E+00, 0.2323E+00)( 0.1663E+01, 0.3579E-01)( 0.1447E-01, 0.7756E-03)( 0.2220E+01, 0.3643E+00)( ( -0.8949E+00, 0.1318E+00)( 0.4365E+00, 0.5425E-01)( 0.7288E+00, 0.4966E-01)( -0.5001E+00, 0.2137E+00)( 0.1677E+01, 0.3674E-01)( 0.1477E-01, 0.8642E-03)( 0.2357E+01, 0.3552E+00)( ( -0.8397E+00, 0.1318E+00)( 0.4595E+00, 0.6180E-01)( 0.7500E+00, 0.5289E-01)( -0.4165E+00, 0.1967E+00)( 0.1693E+01, 0.3781E-01)( 0.1514E-01, 0.9791E-03)( 0.2501E+01, 0.3502E+00)( ( -0.7810E+00, 0.1318E+00)( 0.4873E+00, 0.7179E-01)( 0.7740E+00, 0.5679E-01)( -0.3344E+00, 0.1814E+00)( 0.1710E+01, 0.3901E-01)( 0.1558E-01, 0.1128E-02)( 0.2652E+01, 0.3501E+00)( ( -0.7193E+00, 0.1318E+00)( 0.5212E+00, 0.8531E-01)( 0.8012E+00, 0.6150E-01)( -0.2544E+00, 0.1679E+00)( 0.1728E+01, 0.4035E-01)( 0.1612E-01, 0.1325E-02)( 0.2812E+01, 0.3564E+00)( ( -0.6548E+00, 0.1318E+00)( 0.5631E+00, 0.1041E+00)( 0.8320E+00, 0.6724E-01)( -0.1767E+00, 0.1562E+00)( 0.1748E+01, 0.4185E-01)( 0.1678E-01, 0.1590E-02)( 0.2983E+01, 0.3710E+00)( ( -0.5880E+00, 0.1318E+00)( 0.6153E+00, 0.1313E+00)( 0.8669E+00, 0.7430E-01)( -0.1015E+00, 0.1461E+00)( 0.1770E+01, 0.4351E-01)( 0.1759E-01, 0.1958E-02)( 0.3168E+01, 0.3972E+00)( ( -0.5194E+00, 0.1318E+00)( 0.6814E+00, 0.1723E+00)( 0.9066E+00, 0.8312E-01)( -0.2884E-01, 0.1377E+00)( 0.1793E+01, 0.4536E-01)( 0.1860E-01, 0.2489E-02)( 0.3371E+01, 0.4410E+00)( ( -0.4492E+00, 0.1318E+00)( 0.7655E+00, 0.2378E+00)( 0.9520E+00, 0.9435E-01)( 0.4151E-01, 0.1309E+00)( 0.1817E+01, 0.4743E-01)( 0.1986E-01, 0.3300E-02)( 0.3596E+01, 0.5138E+00)( ( -0.3779E+00, 0.1318E+00)( 0.8697E+00, 0.3495E+00)( 0.1004E+01, 0.1091E+00)( 0.1097E+00, 0.1256E+00)( 0.1843E+01, 0.4974E-01)( 0.2139E-01, 0.4620E-02)( 0.3848E+01, 0.6386E+00)( ( -0.3060E+00, 0.1318E+00)( 0.9804E+00, 0.5497E+00)( 0.1063E+01, 0.1290E+00)( 0.1759E+00, 0.1221E+00)( 0.1871E+01, 0.5237E-01)( 0.2301E-01, 0.6867E-02)( 0.4114E+01, 0.8601E+00)( ( -0.2339E+00, 0.1318E+00)( 0.1025E+01, 0.8937E+00)( 0.1130E+01, 0.1564E+00)( 0.2403E+00, 0.1205E+00)( 0.1900E+01, 0.5539E-01)( 0.2393E-01, 0.1034E-01)( 0.4319E+01, 0.1236E+01)( ( -0.1620E+00, 0.1318E+00)( 0.8258E+00, 0.1362E+01)( 0.1205E+01, 0.1922E+00)( 0.3026E+00, 0.1208E+00)( 0.1930E+01, 0.5885E-01)( 0.2323E-01, 0.1422E-01)( 0.4287E+01, 0.1748E+01)( ( -0.9077E-01, 0.1318E+00)( 0.2167E+00, 0.1643E+01)( 0.1289E+01, 0.2386E+00)( 0.3629E+00, 0.1228E+00)( 0.1962E+01, 0.6280E-01)( 0.2114E-01, 0.1732E-01)( 0.3852E+01, 0.2085E+01)( ( -0.2059E-01, 0.1318E+00)( -0.3587E+00, 0.1362E+01)( 0.1382E+01, 0.3047E+00)( 0.4212E+00, 0.1267E+00)( 0.1994E+01, 0.6747E-01)( 0.1892E-01, 0.1924E-01)( 0.3458E+01, 0.1880E+01)( ( 0.4808E-01, 0.1318E+00)( -0.5167E+00, 0.9781E+00)( 0.1471E+01, 0.3880E+00)( 0.4758E+00, 0.1319E+00)( 0.2027E+01, 0.7240E-01)( 0.1626E-01, 0.2099E-01)( 0.3473E+01, 0.1591E+01)( ( 0.1148E+00, 0.1318E+00)( -0.5338E+00, 0.7335E+00)( 0.1570E+01, 0.4713E+00)( 0.5288E+00, 0.1345E+00)( 0.2059E+01, 0.7636E-01)( 0.1350E-01, 0.2033E-01)( 0.3638E+01, 0.1436E+01)( ( 0.1793E+00, 0.1318E+00)( -0.5183E+00, 0.5466E+00)( 0.1709E+01, 0.5853E+00)( 0.5849E+00, 0.1371E+00)( 0.2094E+01, 0.7997E-01)( 0.1422E-01, 0.1907E-01)( 0.3884E+01, 0.1368E+01)( ( 0.2410E+00, 0.1318E+00)( -0.4634E+00, 0.4010E+00)( 0.1866E+01, 0.7804E+00)( 0.6430E+00, 0.1439E+00)( 0.2130E+01, 0.8444E-01)( 0.1698E-01, 0.2108E-01)( 0.4192E+01, 0.1431E+01)( ( 0.2997E+00, 0.1318E+00)( -0.3896E+00, 0.3092E+00)( 0.1976E+01, 0.1077E+01)( 0.7001E+00, 0.1564E+00)( 0.2166E+01, 0.9025E-01)( 0.1841E-01, 0.2714E-01)( 0.4471E+01, 0.1660E+01)( ( 0.3550E+00, 0.1318E+00)( -0.3231E+00, 0.2604E+00)( 0.1968E+01, 0.1431E+01)( 0.7533E+00, 0.1741E+00)( 0.2202E+01, 0.9727E-01)( 0.1524E-01, 0.3546E-01)( 0.4615E+01, 0.1999E+01)( ( 0.4064E+00, 0.1318E+00)( -0.2735E+00, 0.2362E+00)( 0.1840E+01, 0.1754E+01)( 0.7997E+00, 0.1946E+00)( 0.2235E+01, 0.1049E+00)( 0.6653E-02, 0.4168E-01)( 0.4608E+01, 0.2332E+01)( ( 0.4539E+00, 0.1318E+00)( -0.2397E+00, 0.2226E+00)( 0.1649E+01, 0.2001E+01)( 0.8395E+00, 0.2142E+00)( 0.2267E+01, 0.1123E+00)( -0.4025E-02, 0.4266E-01)( 0.4512E+01, 0.2593E+01)( ( 0.4969E+00, 0.1318E+00)( -0.2167E+00, 0.2122E+00)( 0.1447E+01, 0.2186E+01)( 0.8749E+00, 0.2308E+00)( 0.2296E+01, 0.1190E+00)( -0.1303E-01, 0.3925E-01)( 0.4388E+01, 0.2788E+01)( ( 0.5354E+00, 0.1318E+00)( -0.1997E+00, 0.2025E+00)( 0.1241E+01, 0.2335E+01)( 0.9077E+00, 0.2446E+00)( 0.2323E+01, 0.1249E+00)( -0.1915E-01, 0.3381E-01)( 0.4253E+01, 0.2940E+01)( ( 0.5690E+00, 0.1318E+00)( -0.1856E+00, 0.1935E+00)( 0.1024E+01, 0.2448E+01)( 0.9386E+00, 0.2567E+00)( 0.2348E+01, 0.1300E+00)( -0.2262E-01, 0.2790E-01)( 0.4102E+01, 0.3056E+01)( ( 0.5976E+00, 0.1318E+00)( -0.1732E+00, 0.1862E+00)( 0.8038E+00, 0.2515E+01)( 0.9670E+00, 0.2679E+00)( 0.2370E+01, 0.1346E+00)( -0.2383E-01, 0.2251E-01)( 0.3944E+01, 0.3126E+01)( ( 0.6209E+00, 0.1318E+00)( -0.1625E+00, 0.1811E+00)( 0.6035E+00, 0.2534E+01)( 0.9917E+00, 0.2783E+00)( 0.2389E+01, 0.1384E+00)( -0.2352E-01, 0.1836E-01)( 0.3798E+01, 0.3150E+01)( ( 0.6389E+00, 0.1318E+00)( -0.1541E+00, 0.1780E+00)( 0.4442E+00, 0.2518E+01)( 0.1012E+01, 0.2875E+00)( 0.2404E+01, 0.1415E+00)( -0.2258E-01, 0.1569E-01)( 0.3683E+01, 0.3141E+01)( ( 0.6514E+00, 0.1318E+00)( -0.1483E+00, 0.1764E+00)( 0.3355E+00, 0.2490E+01)( 0.1026E+01, 0.2946E+00)( 0.2414E+01, 0.1437E+00)( -0.2169E-01, 0.1420E-01)( 0.3605E+01, 0.3119E+01)( ( 0.6584E+00, 0.1318E+00)( -0.1451E+00, 0.1757E+00)( 0.2770E+00, 0.2468E+01)( 0.1034E+01, 0.2988E+00)( 0.2420E+01, 0.1450E+00)( -0.2114E-01, 0.1352E-01)( 0.3565E+01, 0.3101E+01)( ( 0.6635E+00, 0.1318E+00)( -0.1428E+00, 0.1754E+00)( 0.2362E+00, 0.2450E+01)( 0.1040E+01, 0.3020E+00)( 0.2424E+01, 0.1459E+00)( -0.2073E-01, 0.1310E-01)( 0.3537E+01, 0.3086E+01)( ( 0.6771E+00, 0.1318E+00)( -0.1367E+00, 0.1748E+00)( 0.1329E+00, 0.2390E+01)( 0.1056E+01, 0.3113E+00)( 0.2436E+01, 0.1485E+00)( -0.1965E-01, 0.1225E-01)( 0.3468E+01, 0.3037E+01)( ( 0.6984E+00, 0.1318E+00)( -0.1282E+00, 0.1753E+00)( 0.8130E-03, 0.2275E+01)( 0.1081E+01, 0.3278E+00)( 0.2455E+01, 0.1528E+00)( -0.1826E-01, 0.1169E-01)( 0.3390E+01, 0.2943E+01)( ( 0.7223E+00, 0.1318E+00)( -0.1206E+00, 0.1775E+00)( -0.9800E-01, 0.2129E+01)( 0.1108E+01, 0.3495E+00)( 0.2478E+01, 0.1582E+00)( -0.1749E-01, 0.1185E-01)( 0.3349E+01, 0.2826E+01)( ( 0.7425E+00, 0.1318E+00)( -0.1165E+00, 0.1800E+00)( -0.1414E+00, 0.2009E+01)( 0.1129E+01, 0.3702E+00)( 0.2497E+01, 0.1633E+00)( -0.1771E-01, 0.1224E-01)( 0.3351E+01, 0.2735E+01)( ( 0.7574E+00, 0.1318E+00)( -0.1149E+00, 0.1818E+00)( -0.1535E+00, 0.1931E+01)( 0.1144E+01, 0.3865E+00)( 0.2512E+01, 0.1674E+00)( -0.1840E-01, 0.1246E-01)( 0.3369E+01, 0.2679E+01)( ( 0.7499E+00, 0.1224E+00)( -0.1141E+00, 0.1800E+00)( -0.2020E+00, 0.1974E+01)( 0.1147E+01, 0.3688E+00)( 0.2507E+01, 0.1560E+00)( -0.1776E-01, 0.1283E-01)( 0.3320E+01, 0.2692E+01)( ( 0.7499E+00, 0.1035E+00)( -0.1093E+00, 0.1785E+00)( -0.3287E+00, 0.1967E+01)( 0.1170E+01, 0.3491E+00)( 0.2512E+01, 0.1371E+00)( -0.1661E-01, 0.1398E-01)( 0.3227E+01, 0.2645E+01)( ( 0.7499E+00, 0.8470E-01)( -0.1007E+00, 0.1775E+00)( -0.4902E+00, 0.1924E+01)( 0.1197E+01, 0.3274E+00)( 0.2516E+01, 0.1174E+00)( -0.1421E-01, 0.1552E-01)( 0.3108E+01, 0.2562E+01)( ( 0.7499E+00, 0.6588E-01)( -0.8602E-01, 0.1767E+00)( -0.6946E+00, 0.1824E+01)( 0.1229E+01, 0.3024E+00)( 0.2520E+01, 0.9687E-01)( -0.1003E-01, 0.1759E-01)( 0.2959E+01, 0.2417E+01)( ( 0.7499E+00, 0.4706E-01)( -0.6141E-01, 0.1752E+00)( -0.9466E+00, 0.1625E+01)( 0.1271E+01, 0.2715E+00)( 0.2524E+01, 0.7487E-01)( -0.3328E-02, 0.2034E-01)( 0.2784E+01, 0.2167E+01)( ( 0.7499E+00, 0.2823E-01)( -0.1789E-01, 0.1700E+00)( -0.1235E+01, 0.1257E+01)( 0.1328E+01, 0.2287E+00)( 0.2528E+01, 0.5037E-01)( 0.7282E-02, 0.2381E-01)( 0.2610E+01, 0.1730E+01)( ( 0.7499E+00, 0.9412E-02)( 0.7773E-01, 0.1448E+00)( -0.1507E+01, 0.5844E+00)( 0.1423E+01, 0.1624E+00)( 0.2533E+01, 0.2081E-01)( 0.2728E-01, 0.2697E-01)( 0.2554E+01, 0.9394E+00)( #Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kk # I1 : 56 # ISPIN : 1 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( -0.3137E+00, -0.3378E-03)( -0.7292E+00, -0.6073E-03)( -0.9573E+00, -0.5801E-03)( -0.1084E+01, -0.4711E-03)( 0.7754E-02, 0.8547E-04)( -0.3077E+01, -0.1911E-02)( ( -0.1200E+01, 0.1703E-01)( -0.3137E+00, -0.1714E-02)( -0.7292E+00, -0.3081E-02)( -0.9573E+00, -0.2942E-02)( -0.1084E+01, -0.2389E-02)( 0.7770E-02, 0.4323E-03)( -0.3077E+01, -0.9694E-02)( ( -0.1200E+01, 0.3914E-01)( -0.3137E+00, -0.3926E-02)( -0.7293E+00, -0.7049E-02)( -0.9574E+00, -0.6726E-02)( -0.1085E+01, -0.5459E-02)( 0.7838E-02, 0.9767E-03)( -0.3077E+01, -0.2218E-01)( ( -0.1200E+01, 0.6588E-01)( -0.3137E+00, -0.6560E-02)( -0.7294E+00, -0.1175E-01)( -0.9576E+00, -0.1119E-01)( -0.1085E+01, -0.9078E-02)( 0.7971E-02, 0.1587E-02)( -0.3078E+01, -0.3699E-01)( ( -0.1200E+01, 0.9262E-01)( -0.3136E+00, -0.9137E-02)( -0.7295E+00, -0.1632E-01)( -0.9579E+00, -0.1552E-01)( -0.1085E+01, -0.1257E-01)( 0.8133E-02, 0.2130E-02)( -0.3078E+01, -0.5141E-01)( ( -0.1200E+01, 0.1147E+00)( -0.3136E+00, -0.1123E-01)( -0.7295E+00, -0.2001E-01)( -0.9580E+00, -0.1898E-01)( -0.1085E+01, -0.1537E-01)( 0.8269E-02, 0.2531E-02)( -0.3078E+01, -0.6305E-01)( ( -0.1200E+01, 0.1284E+00)( -0.3135E+00, -0.1250E-01)( -0.7295E+00, -0.2224E-01)( -0.9581E+00, -0.2108E-01)( -0.1085E+01, -0.1706E-01)( 0.8349E-02, 0.2759E-02)( -0.3078E+01, -0.7012E-01)( ( -0.1198E+01, 0.1318E+00)( -0.3136E+00, -0.1282E-01)( -0.7297E+00, -0.2279E-01)( -0.9584E+00, -0.2159E-01)( -0.1086E+01, -0.1746E-01)( 0.8394E-02, 0.2804E-02)( -0.3079E+01, -0.7185E-01)( ( -0.1191E+01, 0.1318E+00)( -0.3143E+00, -0.1287E-01)( -0.7309E+00, -0.2282E-01)( -0.9594E+00, -0.2157E-01)( -0.1086E+01, -0.1741E-01)( 0.8506E-02, 0.2768E-02)( -0.3082E+01, -0.7190E-01)( ( -0.1179E+01, 0.1318E+00)( -0.3154E+00, -0.1296E-01)( -0.7329E+00, -0.2289E-01)( -0.9613E+00, -0.2154E-01)( -0.1088E+01, -0.1734E-01)( 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-0.9992E+00, -0.3764E+00)( -0.1366E+01, -0.2776E+00)( -0.1470E+01, -0.1229E+00)( -0.8577E-01, 0.7190E-01)( -0.4363E+01, -0.9314E+00)( ( 0.7499E+00, 0.2823E-01)( -0.4467E+00, -0.1881E+00)( -0.1021E+01, -0.3082E+00)( -0.1376E+01, -0.2259E+00)( -0.1478E+01, -0.1026E+00)( -0.9870E-01, 0.5526E-01)( -0.4420E+01, -0.7696E+00)( ( 0.7499E+00, 0.9412E-02)( -0.4846E+00, -0.1364E+00)( -0.1085E+01, -0.1800E+00)( -0.1406E+01, -0.1353E+00)( -0.1495E+01, -0.6149E-01)( -0.1132E+00, 0.2095E-01)( -0.4583E+01, -0.4921E+00)( #Vac0 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kk # I1 : 56 # ISPIN : 2 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( 0.3137E+00, 0.3378E-03)( 0.7292E+00, 0.6073E-03)( 0.9573E+00, 0.5801E-03)( 0.1084E+01, 0.4711E-03)( -0.7754E-02, -0.8547E-04)( 0.3077E+01, 0.1911E-02)( ( -0.1200E+01, 0.1703E-01)( 0.3137E+00, 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0.1318E+00)( 0.4386E+00, 0.3128E+00)( 0.9959E+00, 0.4743E+00)( 0.1355E+01, 0.3471E+00)( 0.1451E+01, 0.1558E+00)( 0.5137E-01, -0.8154E-01)( 0.4292E+01, 0.1209E+01)( ( 0.7574E+00, 0.1318E+00)( 0.4472E+00, 0.3142E+00)( 0.1002E+01, 0.4728E+00)( 0.1359E+01, 0.3491E+00)( 0.1454E+01, 0.1587E+00)( 0.5323E-01, -0.7844E-01)( 0.4316E+01, 0.1216E+01)( ( 0.7499E+00, 0.1224E+00)( 0.4435E+00, 0.3076E+00)( 0.9979E+00, 0.4691E+00)( 0.1358E+01, 0.3451E+00)( 0.1454E+01, 0.1549E+00)( 0.5447E-01, -0.8104E-01)( 0.4308E+01, 0.1196E+01)( ( 0.7499E+00, 0.1035E+00)( 0.4440E+00, 0.2940E+00)( 0.9955E+00, 0.4579E+00)( 0.1360E+01, 0.3374E+00)( 0.1458E+01, 0.1497E+00)( 0.5957E-01, -0.8250E-01)( 0.4317E+01, 0.1156E+01)( ( 0.7499E+00, 0.8470E-01)( 0.4432E+00, 0.2769E+00)( 0.9934E+00, 0.4415E+00)( 0.1362E+01, 0.3258E+00)( 0.1462E+01, 0.1434E+00)( 0.6624E-01, -0.8239E-01)( 0.4326E+01, 0.1105E+01)( ( 0.7499E+00, 0.6588E-01)( 0.4416E+00, 0.2551E+00)( 0.9933E+00, 0.4165E+00)( 0.1363E+01, 0.3076E+00)( 0.1466E+01, 0.1351E+00)( 0.7487E-01, -0.7957E-01)( 0.4338E+01, 0.1035E+01)( ( 0.7499E+00, 0.4706E-01)( 0.4408E+00, 0.2265E+00)( 0.9992E+00, 0.3764E+00)( 0.1366E+01, 0.2776E+00)( 0.1470E+01, 0.1229E+00)( 0.8577E-01, -0.7190E-01)( 0.4363E+01, 0.9314E+00)( ( 0.7499E+00, 0.2823E-01)( 0.4467E+00, 0.1881E+00)( 0.1021E+01, 0.3082E+00)( 0.1376E+01, 0.2259E+00)( 0.1478E+01, 0.1026E+00)( 0.9870E-01, -0.5526E-01)( 0.4420E+01, 0.7696E+00)( ( 0.7499E+00, 0.9412E-02)( 0.4846E+00, 0.1364E+00)( 0.1085E+01, 0.1800E+00)( 0.1406E+01, 0.1353E+00)( 0.1495E+01, 0.6149E-01)( 0.1132E+00, -0.2095E-01)( 0.4583E+01, 0.4921E+00)( #Sb51 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kk # I1 : 57 # ISPIN : 1 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( -0.3249E+00, -0.6615E-03)( -0.6021E+00, -0.9394E-03)( 0.7271E+01, -0.1492E+00)( -0.1612E+01, -0.7970E-03)( 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-0.1647E+01)( -0.8220E+00, -0.3716E+00)( -0.2431E+01, -0.1646E+00)( 0.1083E-01, -0.6594E-02)( -0.3922E+01, -0.2505E+01)( ( 0.6984E+00, 0.1318E+00)( 0.1993E+00, -0.3026E+00)( -0.8894E+00, -0.1689E+01)( -0.8410E+00, -0.3740E+00)( -0.2449E+01, -0.1690E+00)( 0.1183E-01, -0.5184E-02)( -0.3969E+01, -0.2539E+01)( ( 0.7223E+00, 0.1318E+00)( 0.2059E+00, -0.2855E+00)( -0.8986E+00, -0.1764E+01)( -0.8659E+00, -0.3774E+00)( -0.2471E+01, -0.1747E+00)( 0.1269E-01, -0.3384E-02)( -0.4017E+01, -0.2605E+01)( ( 0.7425E+00, 0.1318E+00)( 0.2080E+00, -0.2695E+00)( -0.8862E+00, -0.1848E+01)( -0.8896E+00, -0.3820E+00)( -0.2489E+01, -0.1802E+00)( 0.1318E-01, -0.1741E-02)( -0.4044E+01, -0.2682E+01)( ( 0.7574E+00, 0.1318E+00)( 0.2077E+00, -0.2577E+00)( -0.8607E+00, -0.1918E+01)( -0.9082E+00, -0.3868E+00)( -0.2503E+01, -0.1847E+00)( 0.1340E-01, -0.4971E-03)( -0.4051E+01, -0.2748E+01)( ( 0.7499E+00, 0.1224E+00)( 0.2158E+00, -0.2633E+00)( -0.9229E+00, -0.1898E+01)( -0.9016E+00, -0.3722E+00)( -0.2499E+01, -0.1735E+00)( 0.1411E-01, -0.1275E-02)( -0.4094E+01, -0.2708E+01)( ( 0.7499E+00, 0.1035E+00)( 0.2335E+00, -0.2619E+00)( -0.1041E+01, -0.1921E+01)( -0.9064E+00, -0.3463E+00)( -0.2505E+01, -0.1552E+00)( 0.1586E-01, -0.1577E-02)( -0.4202E+01, -0.2686E+01)( ( 0.7499E+00, 0.8470E-01)( 0.2552E+00, -0.2584E+00)( -0.1201E+01, -0.1929E+01)( -0.9097E+00, -0.3168E+00)( -0.2510E+01, -0.1360E+00)( 0.1784E-01, -0.1841E-02)( -0.4347E+01, -0.2642E+01)( ( 0.7499E+00, 0.6588E-01)( 0.2824E+00, -0.2500E+00)( -0.1423E+01, -0.1910E+01)( -0.9118E+00, -0.2819E+00)( -0.2515E+01, -0.1156E+00)( 0.2008E-01, -0.1948E-02)( -0.4548E+01, -0.2559E+01)( ( 0.7499E+00, 0.4706E-01)( 0.3169E+00, -0.2313E+00)( -0.1744E+01, -0.1839E+01)( -0.9130E+00, -0.2382E+00)( -0.2521E+01, -0.9335E-01)( 0.2272E-01, -0.1691E-02)( -0.4838E+01, -0.2403E+01)( ( 0.7499E+00, 0.2823E-01)( 0.3600E+00, -0.1905E+00)( -0.2227E+01, -0.1654E+01)( -0.9153E+00, -0.1796E+00)( -0.2528E+01, -0.6775E-01)( 0.2609E-01, -0.7763E-03)( -0.5284E+01, -0.2092E+01)( ( 0.7499E+00, 0.9412E-02)( 0.4087E+00, -0.1022E+00)( -0.3040E+01, -0.1168E+01)( -0.9270E+00, -0.9704E-01)( -0.2540E+01, -0.3496E-01)( 0.3121E-01, 0.4232E-03)( -0.6067E+01, -0.1402E+01)( #Sb51 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kk # I1 : 57 # ISPIN : 2 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( 0.3249E+00, 0.6615E-03)( 0.6021E+00, 0.9394E-03)( -0.7271E+01, 0.1492E+00)( 0.1612E+01, 0.7970E-03)( 0.2762E-02, 0.4278E-05)( -0.4729E+01, 0.1516E+00)( ( -0.1200E+01, 0.1703E-01)( 0.3248E+00, 0.3359E-02)( 0.6020E+00, 0.4771E-02)( -0.7203E+01, 0.7510E+00)( 0.1612E+01, 0.4048E-02)( 0.2763E-02, 0.2163E-04)( -0.4661E+01, 0.7632E+00)( ( -0.1200E+01, 0.3914E-01)( 0.3247E+00, 0.7715E-02)( 0.6019E+00, 0.1096E-01)( -0.6913E+01, 0.1662E+01)( 0.1612E+01, 0.9304E-02)( 0.2767E-02, 0.4875E-04)( -0.4372E+01, 0.1690E+01)( ( -0.1200E+01, 0.6588E-01)( 0.3242E+00, 0.1296E-01)( 0.6016E+00, 0.1844E-01)( -0.6335E+01, 0.2580E+01)( 0.1612E+01, 0.1565E-01)( 0.2774E-02, 0.7881E-04)( -0.3795E+01, 0.2628E+01)( ( -0.1200E+01, 0.9262E-01)( 0.3236E+00, 0.1818E-01)( 0.6011E+00, 0.2589E-01)( -0.5619E+01, 0.3253E+01)( 0.1612E+01, 0.2200E-01)( 0.2782E-02, 0.1051E-03)( -0.3080E+01, 0.3319E+01)( ( -0.1200E+01, 0.1147E+00)( 0.3230E+00, 0.2245E-01)( 0.6006E+00, 0.3204E-01)( -0.4998E+01, 0.3630E+01)( 0.1612E+01, 0.2724E-01)( 0.2790E-02, 0.1241E-03)( -0.2460E+01, 0.3712E+01)( ( -0.1200E+01, 0.1284E+00)( 0.3225E+00, 0.2508E-01)( 0.6003E+00, 0.3582E-01)( -0.4621E+01, 0.3793E+01)( 0.1611E+01, 0.3048E-01)( 0.2794E-02, 0.1347E-03)( -0.2084E+01, 0.3885E+01)( ( -0.1198E+01, 0.1318E+00)( 0.3227E+00, 0.2578E-01)( 0.6006E+00, 0.3680E-01)( -0.4515E+01, 0.3782E+01)( 0.1612E+01, 0.3130E-01)( 0.2796E-02, 0.1368E-03)( -0.1977E+01, 0.3876E+01)( ( -0.1191E+01, 0.1318E+00)( 0.3240E+00, 0.2605E-01)( 0.6026E+00, 0.3700E-01)( -0.4447E+01, 0.3603E+01)( 0.1613E+01, 0.3140E-01)( 0.2801E-02, 0.1349E-03)( -0.1904E+01, 0.3697E+01)( ( -0.1179E+01, 0.1318E+00)( 0.3265E+00, 0.2654E-01)( 0.6061E+00, 0.3737E-01)( -0.4318E+01, 0.3307E+01)( 0.1616E+01, 0.3158E-01)( 0.2811E-02, 0.1321E-03)( -0.1767E+01, 0.3403E+01)( ( -0.1161E+01, 0.1318E+00)( 0.3301E+00, 0.2727E-01)( 0.6112E+00, 0.3792E-01)( -0.4125E+01, 0.2935E+01)( 0.1621E+01, 0.3185E-01)( 0.2825E-02, 0.1290E-03)( -0.1561E+01, 0.3032E+01)( ( -0.1138E+01, 0.1318E+00)( 0.3349E+00, 0.2828E-01)( 0.6179E+00, 0.3866E-01)( -0.3872E+01, 0.2531E+01)( 0.1626E+01, 0.3220E-01)( 0.2843E-02, 0.1262E-03)( -0.1290E+01, 0.2631E+01)( ( -0.1109E+01, 0.1318E+00)( 0.3410E+00, 0.2959E-01)( 0.6263E+00, 0.3962E-01)( -0.3570E+01, 0.2134E+01)( 0.1633E+01, 0.3264E-01)( 0.2867E-02, 0.1245E-03)( -0.9665E+00, 0.2236E+01)( ( -0.1075E+01, 0.1318E+00)( 0.3485E+00, 0.3126E-01)( 0.6364E+00, 0.4080E-01)( -0.3239E+01, 0.1771E+01)( 0.1642E+01, 0.3318E-01)( 0.2896E-02, 0.1245E-03)( -0.6091E+00, 0.1877E+01)( ( -0.1037E+01, 0.1318E+00)( 0.3577E+00, 0.3338E-01)( 0.6484E+00, 0.4226E-01)( -0.2897E+01, 0.1456E+01)( 0.1652E+01, 0.3381E-01)( 0.2930E-02, 0.1263E-03)( -0.2366E+00, 0.1566E+01)( ( -0.9938E+00, 0.1318E+00)( 0.3687E+00, 0.3604E-01)( 0.6624E+00, 0.4403E-01)( -0.2561E+01, 0.1192E+01)( 0.1663E+01, 0.3454E-01)( 0.2970E-02, 0.1304E-03)( 0.1357E+00, 0.1307E+01)( ( -0.9464E+00, 0.1318E+00)( 0.3818E+00, 0.3940E-01)( 0.6784E+00, 0.4617E-01)( -0.2241E+01, 0.9764E+00)( 0.1675E+01, 0.3539E-01)( 0.3016E-02, 0.1369E-03)( 0.4969E+00, 0.1098E+01)( ( -0.8949E+00, 0.1318E+00)( 0.3974E+00, 0.4366E-01)( 0.6967E+00, 0.4875E-01)( -0.1945E+01, 0.8029E+00)( 0.1689E+01, 0.3635E-01)( 0.3069E-02, 0.1461E-03)( 0.8414E+00, 0.9318E+00)( ( -0.8397E+00, 0.1318E+00)( 0.4159E+00, 0.4912E-01)( 0.7174E+00, 0.5186E-01)( -0.1674E+01, 0.6647E+00)( 0.1705E+01, 0.3744E-01)( 0.3131E-02, 0.1580E-03)( 0.1167E+01, 0.8033E+00)( ( -0.7810E+00, 0.1318E+00)( 0.4381E+00, 0.5624E-01)( 0.7410E+00, 0.5565E-01)( -0.1429E+01, 0.5550E+00)( 0.1721E+01, 0.3867E-01)( 0.3203E-02, 0.1732E-03)( 0.1475E+01, 0.7057E+00)( ( -0.7193E+00, 0.1318E+00)( 0.4648E+00, 0.6570E-01)( 0.7675E+00, 0.6028E-01)( -0.1209E+01, 0.4681E+00)( 0.1740E+01, 0.4006E-01)( 0.3287E-02, 0.1918E-03)( 0.1767E+01, 0.6343E+00)( ( -0.6548E+00, 0.1318E+00)( 0.4972E+00, 0.7864E-01)( 0.7976E+00, 0.6601E-01)( -0.1011E+01, 0.3992E+00)( 0.1760E+01, 0.4162E-01)( 0.3384E-02, 0.2141E-03)( 0.2047E+01, 0.5857E+00)( ( -0.5880E+00, 0.1318E+00)( 0.5370E+00, 0.9695E-01)( 0.8318E+00, 0.7325E-01)( -0.8327E+00, 0.3447E+00)( 0.1781E+01, 0.4338E-01)( 0.3499E-02, 0.2394E-03)( 0.2321E+01, 0.5585E+00)( ( -0.5194E+00, 0.1318E+00)( 0.5864E+00, 0.1240E+00)( 0.8707E+00, 0.8260E-01)( -0.6723E+00, 0.3016E+00)( 0.1804E+01, 0.4540E-01)( 0.3635E-02, 0.2654E-03)( 0.2593E+01, 0.5539E+00)( ( -0.4492E+00, 0.1318E+00)( 0.6479E+00, 0.1664E+00)( 0.9152E+00, 0.9517E-01)( -0.5269E+00, 0.2678E+00)( 0.1829E+01, 0.4773E-01)( 0.3802E-02, 0.2837E-03)( 0.2869E+01, 0.5774E+00)( ( -0.3779E+00, 0.1318E+00)( 0.7219E+00, 0.2372E+00)( 0.9661E+00, 0.1129E+00)( -0.3945E+00, 0.2418E+00)( 0.1855E+01, 0.5053E-01)( 0.4030E-02, 0.2736E-03)( 0.3152E+01, 0.6427E+00)( ( -0.3060E+00, 0.1318E+00)( 0.7962E+00, 0.3593E+00)( 0.1023E+01, 0.1396E+00)( -0.2731E+00, 0.2229E+00)( 0.1882E+01, 0.5404E-01)( 0.4429E-02, 0.2139E-03)( 0.3433E+01, 0.7761E+00)( ( -0.2339E+00, 0.1318E+00)( 0.8218E+00, 0.5427E+00)( 0.1081E+01, 0.1798E+00)( -0.1622E+00, 0.2113E+00)( 0.1911E+01, 0.5857E-01)( 0.5278E-02, 0.3096E-03)( 0.3657E+01, 0.9926E+00)( ( -0.1620E+00, 0.1318E+00)( 0.7646E+00, 0.7226E+00)( 0.1128E+01, 0.2288E+00)( -0.6348E-01, 0.2059E+00)( 0.1940E+01, 0.6371E-01)( 0.6357E-02, 0.1378E-02)( 0.3775E+01, 0.1222E+01)( ( -0.9077E-01, 0.1318E+00)( 0.7016E+00, 0.8745E+00)( 0.1166E+01, 0.2637E+00)( 0.2216E-01, 0.2004E+00)( 0.1968E+01, 0.6772E-01)( 0.6158E-02, 0.3219E-02)( 0.3864E+01, 0.1410E+01)( ( -0.2059E-01, 0.1318E+00)( 0.6089E+00, 0.1123E+01)( 0.1229E+01, 0.2825E+00)( 0.1037E+00, 0.1904E+00)( 0.1999E+01, 0.7030E-01)( 0.5023E-02, 0.3943E-02)( 0.3946E+01, 0.1670E+01)( ( 0.4808E-01, 0.1318E+00)( 0.2436E+00, 0.1380E+01)( 0.1327E+01, 0.3190E+00)( 0.1857E+00, 0.1826E+00)( 0.2032E+01, 0.7351E-01)( 0.4360E-02, 0.3987E-02)( 0.3792E+01, 0.1959E+01)( ( 0.1148E+00, 0.1318E+00)( -0.2508E+00, 0.1274E+01)( 0.1446E+01, 0.3858E+00)( 0.2656E+00, 0.1788E+00)( 0.2066E+01, 0.7731E-01)( 0.4132E-02, 0.3790E-02)( 0.3531E+01, 0.1919E+01)( ( 0.1793E+00, 0.1318E+00)( -0.4897E+00, 0.9357E+00)( 0.1585E+01, 0.4966E+00)( 0.3442E+00, 0.1793E+00)( 0.2101E+01, 0.8156E-01)( 0.4618E-02, 0.3804E-02)( 0.3545E+01, 0.1697E+01)( ( 0.2410E+00, 0.1318E+00)( -0.5007E+00, 0.6444E+00)( 0.1726E+01, 0.6790E+00)( 0.4209E+00, 0.1860E+00)( 0.2138E+01, 0.8704E-01)( 0.5371E-02, 0.4668E-02)( 0.3790E+01, 0.1601E+01)( ( 0.2997E+00, 0.1318E+00)( -0.4243E+00, 0.4670E+00)( 0.1819E+01, 0.9505E+00)( 0.4938E+00, 0.2001E+00)( 0.2174E+01, 0.9440E-01)( 0.5685E-02, 0.6447E-02)( 0.4069E+01, 0.1718E+01)( ( 0.3550E+00, 0.1318E+00)( -0.3395E+00, 0.3753E+00)( 0.1794E+01, 0.1273E+01)( 0.5596E+00, 0.2213E+00)( 0.2210E+01, 0.1036E+00)( 0.4872E-02, 0.8732E-02)( 0.4229E+01, 0.1982E+01)( ( 0.4064E+00, 0.1318E+00)( -0.2717E+00, 0.3328E+00)( 0.1637E+01, 0.1553E+01)( 0.6157E+00, 0.2467E+00)( 0.2243E+01, 0.1139E+00)( 0.2747E-02, 0.1051E-01)( 0.4227E+01, 0.2257E+01)( ( 0.4539E+00, 0.1318E+00)( -0.2237E+00, 0.3153E+00)( 0.1410E+01, 0.1726E+01)( 0.6624E+00, 0.2729E+00)( 0.2273E+01, 0.1237E+00)( 0.1776E-03, 0.1104E-01)( 0.4121E+01, 0.2449E+01)( ( 0.4969E+00, 0.1318E+00)( -0.1916E+00, 0.3103E+00)( 0.1186E+01, 0.1788E+01)( 0.7002E+00, 0.2982E+00)( 0.2300E+01, 0.1324E+00)( -0.1895E-02, 0.1074E-01)( 0.3993E+01, 0.2540E+01)( ( 0.5354E+00, 0.1318E+00)( -0.1717E+00, 0.3122E+00)( 0.1014E+01, 0.1774E+01)( 0.7299E+00, 0.3209E+00)( 0.2325E+01, 0.1395E+00)( -0.3460E-02, 0.1034E-01)( 0.3894E+01, 0.2557E+01)( ( 0.5690E+00, 0.1318E+00)( -0.1624E+00, 0.3176E+00)( 0.9060E+00, 0.1727E+01)( 0.7523E+00, 0.3393E+00)( 0.2348E+01, 0.1455E+00)( -0.4899E-02, 0.1002E-01)( 0.3839E+01, 0.2539E+01)( ( 0.5976E+00, 0.1318E+00)( -0.1618E+00, 0.3228E+00)( 0.8542E+00, 0.1679E+01)( 0.7696E+00, 0.3524E+00)( 0.2369E+01, 0.1504E+00)( -0.6328E-02, 0.9626E-02)( 0.3824E+01, 0.2514E+01)( ( 0.6209E+00, 0.1318E+00)( -0.1666E+00, 0.3254E+00)( 0.8386E+00, 0.1647E+01)( 0.7834E+00, 0.3607E+00)( 0.2386E+01, 0.1544E+00)( -0.7636E-02, 0.9095E-02)( 0.3834E+01, 0.2497E+01)( ( 0.6389E+00, 0.1318E+00)( -0.1730E+00, 0.3251E+00)( 0.8406E+00, 0.1633E+01)( 0.7944E+00, 0.3654E+00)( 0.2400E+01, 0.1575E+00)( -0.8690E-02, 0.8498E-02)( 0.3853E+01, 0.2489E+01)( ( 0.6514E+00, 0.1318E+00)( -0.1784E+00, 0.3232E+00)( 0.8476E+00, 0.1630E+01)( 0.8027E+00, 0.3680E+00)( 0.2410E+01, 0.1597E+00)( -0.9421E-02, 0.7971E-02)( 0.3872E+01, 0.2489E+01)( ( 0.6584E+00, 0.1318E+00)( -0.1817E+00, 0.3216E+00)( 0.8530E+00, 0.1631E+01)( 0.8076E+00, 0.3691E+00)( 0.2415E+01, 0.1610E+00)( -0.9820E-02, 0.7636E-02)( 0.3884E+01, 0.2491E+01)( ( 0.6635E+00, 0.1318E+00)( -0.1841E+00, 0.3200E+00)( 0.8573E+00, 0.1634E+01)( 0.8113E+00, 0.3699E+00)( 0.2420E+01, 0.1620E+00)( -0.1010E-01, 0.7376E-02)( 0.3894E+01, 0.2493E+01)( ( 0.6771E+00, 0.1318E+00)( -0.1905E+00, 0.3146E+00)( 0.8703E+00, 0.1647E+01)( 0.8220E+00, 0.3716E+00)( 0.2431E+01, 0.1646E+00)( -0.1083E-01, 0.6594E-02)( 0.3922E+01, 0.2505E+01)( ( 0.6984E+00, 0.1318E+00)( -0.1993E+00, 0.3026E+00)( 0.8894E+00, 0.1689E+01)( 0.8410E+00, 0.3740E+00)( 0.2449E+01, 0.1690E+00)( -0.1183E-01, 0.5184E-02)( 0.3969E+01, 0.2539E+01)( ( 0.7223E+00, 0.1318E+00)( -0.2059E+00, 0.2855E+00)( 0.8986E+00, 0.1764E+01)( 0.8659E+00, 0.3774E+00)( 0.2471E+01, 0.1747E+00)( -0.1269E-01, 0.3384E-02)( 0.4017E+01, 0.2605E+01)( ( 0.7425E+00, 0.1318E+00)( -0.2080E+00, 0.2695E+00)( 0.8862E+00, 0.1848E+01)( 0.8896E+00, 0.3820E+00)( 0.2489E+01, 0.1802E+00)( -0.1318E-01, 0.1741E-02)( 0.4044E+01, 0.2682E+01)( ( 0.7574E+00, 0.1318E+00)( -0.2077E+00, 0.2577E+00)( 0.8607E+00, 0.1918E+01)( 0.9082E+00, 0.3868E+00)( 0.2503E+01, 0.1847E+00)( -0.1340E-01, 0.4971E-03)( 0.4051E+01, 0.2748E+01)( ( 0.7499E+00, 0.1224E+00)( -0.2158E+00, 0.2633E+00)( 0.9229E+00, 0.1898E+01)( 0.9016E+00, 0.3722E+00)( 0.2499E+01, 0.1735E+00)( -0.1411E-01, 0.1275E-02)( 0.4094E+01, 0.2708E+01)( ( 0.7499E+00, 0.1035E+00)( -0.2335E+00, 0.2619E+00)( 0.1041E+01, 0.1921E+01)( 0.9064E+00, 0.3463E+00)( 0.2505E+01, 0.1552E+00)( -0.1586E-01, 0.1577E-02)( 0.4202E+01, 0.2686E+01)( ( 0.7499E+00, 0.8470E-01)( -0.2552E+00, 0.2584E+00)( 0.1201E+01, 0.1929E+01)( 0.9097E+00, 0.3168E+00)( 0.2510E+01, 0.1360E+00)( -0.1784E-01, 0.1841E-02)( 0.4347E+01, 0.2642E+01)( ( 0.7499E+00, 0.6588E-01)( -0.2824E+00, 0.2500E+00)( 0.1423E+01, 0.1910E+01)( 0.9118E+00, 0.2819E+00)( 0.2515E+01, 0.1156E+00)( -0.2008E-01, 0.1948E-02)( 0.4548E+01, 0.2559E+01)( ( 0.7499E+00, 0.4706E-01)( -0.3169E+00, 0.2313E+00)( 0.1744E+01, 0.1839E+01)( 0.9130E+00, 0.2382E+00)( 0.2521E+01, 0.9335E-01)( -0.2272E-01, 0.1691E-02)( 0.4838E+01, 0.2403E+01)( ( 0.7499E+00, 0.2823E-01)( -0.3600E+00, 0.1905E+00)( 0.2227E+01, 0.1654E+01)( 0.9153E+00, 0.1796E+00)( 0.2528E+01, 0.6775E-01)( -0.2609E-01, 0.7763E-03)( 0.5284E+01, 0.2092E+01)( ( 0.7499E+00, 0.9412E-02)( -0.4087E+00, 0.1022E+00)( 0.3040E+01, 0.1168E+01)( 0.9270E+00, 0.9704E-01)( 0.2540E+01, 0.3496E-01)( -0.3121E-01, -0.4232E-03)( 0.6067E+01, 0.1402E+01)( #Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kk # I1 : 58 # ISPIN : 1 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( -0.3205E+00, -0.3713E-03)( -0.7420E+00, -0.6708E-03)( -0.9699E+00, -0.6442E-03)( -0.1095E+01, -0.5294E-03)( 0.2524E-01, 0.2338E-03)( -0.3102E+01, -0.1982E-02)( ( -0.1200E+01, 0.1703E-01)( -0.3205E+00, -0.1884E-02)( -0.7421E+00, -0.3403E-02)( -0.9699E+00, -0.3267E-02)( -0.1095E+01, -0.2685E-02)( 0.2528E-01, 0.1183E-02)( -0.3103E+01, -0.1006E-01)( ( -0.1200E+01, 0.3914E-01)( -0.3205E+00, -0.4314E-02)( -0.7421E+00, -0.7783E-02)( -0.9701E+00, -0.7464E-02)( -0.1095E+01, -0.6130E-02)( 0.2544E-01, 0.2677E-02)( -0.3103E+01, -0.2301E-01)( ( -0.1200E+01, 0.6588E-01)( -0.3205E+00, -0.7205E-02)( -0.7423E+00, -0.1297E-01)( -0.9704E+00, -0.1241E-01)( -0.1096E+01, -0.1018E-01)( 0.2577E-01, 0.4363E-02)( -0.3103E+01, -0.3840E-01)( ( -0.1200E+01, 0.9262E-01)( -0.3205E+00, -0.1003E-01)( -0.7424E+00, -0.1799E-01)( -0.9706E+00, -0.1718E-01)( -0.1096E+01, -0.1407E-01)( 0.2616E-01, 0.5884E-02)( -0.3103E+01, -0.5338E-01)( ( -0.1200E+01, 0.1147E+00)( -0.3204E+00, -0.1231E-01)( -0.7424E+00, -0.2203E-01)( -0.9709E+00, -0.2099E-01)( -0.1096E+01, -0.1717E-01)( 0.2649E-01, 0.7020E-02)( -0.3103E+01, -0.6549E-01)( ( -0.1200E+01, 0.1284E+00)( -0.3203E+00, -0.1371E-01)( -0.7424E+00, -0.2448E-01)( -0.9710E+00, -0.2330E-01)( -0.1096E+01, -0.1904E-01)( 0.2669E-01, 0.7673E-02)( -0.3103E+01, -0.7285E-01)( ( -0.1198E+01, 0.1318E+00)( -0.3204E+00, -0.1406E-01)( -0.7427E+00, -0.2508E-01)( -0.9713E+00, -0.2385E-01)( -0.1097E+01, -0.1947E-01)( 0.2681E-01, 0.7806E-02)( -0.3104E+01, -0.7465E-01)( ( -0.1191E+01, 0.1318E+00)( -0.3211E+00, -0.1411E-01)( -0.7439E+00, -0.2511E-01)( -0.9724E+00, -0.2381E-01)( -0.1098E+01, -0.1941E-01)( 0.2713E-01, 0.7719E-02)( -0.3108E+01, -0.7472E-01)( ( -0.1179E+01, 0.1318E+00)( -0.3224E+00, -0.1422E-01)( -0.7462E+00, -0.2518E-01)( -0.9745E+00, -0.2376E-01)( -0.1099E+01, -0.1930E-01)( 0.2772E-01, 0.7581E-02)( -0.3115E+01, -0.7487E-01)( ( -0.1161E+01, 0.1318E+00)( -0.3243E+00, -0.1439E-01)( -0.7495E+00, -0.2532E-01)( -0.9776E+00, -0.2373E-01)( -0.1102E+01, -0.1918E-01)( 0.2857E-01, 0.7425E-02)( -0.3125E+01, -0.7520E-01)( ( -0.1138E+01, 0.1318E+00)( -0.3268E+00, -0.1465E-01)( -0.7538E+00, -0.2557E-01)( -0.9816E+00, -0.2377E-01)( -0.1105E+01, -0.1909E-01)( 0.2970E-01, 0.7285E-02)( -0.3138E+01, -0.7578E-01)( ( -0.1109E+01, 0.1318E+00)( -0.3299E+00, -0.1501E-01)( -0.7592E+00, -0.2596E-01)( -0.9866E+00, -0.2389E-01)( -0.1109E+01, -0.1904E-01)( 0.3110E-01, 0.7195E-02)( -0.3154E+01, -0.7671E-01)( ( -0.1075E+01, 0.1318E+00)( -0.3337E+00, -0.1550E-01)( -0.7657E+00, -0.2653E-01)( -0.9926E+00, -0.2414E-01)( -0.1114E+01, -0.1907E-01)( 0.3279E-01, 0.7186E-02)( -0.3173E+01, -0.7805E-01)( ( -0.1037E+01, 0.1318E+00)( -0.3382E+00, -0.1615E-01)( -0.7734E+00, -0.2731E-01)( -0.9996E+00, -0.2454E-01)( -0.1119E+01, -0.1918E-01)( 0.3476E-01, 0.7282E-02)( -0.3196E+01, -0.7989E-01)( ( -0.9938E+00, 0.1318E+00)( -0.3435E+00, -0.1697E-01)( -0.7823E+00, -0.2834E-01)( -0.1008E+01, -0.2509E-01)( -0.1126E+01, -0.1939E-01)( 0.3704E-01, 0.7507E-02)( -0.3222E+01, -0.8229E-01)( ( -0.9464E+00, 0.1318E+00)( -0.3496E+00, -0.1802E-01)( -0.7926E+00, -0.2966E-01)( -0.1017E+01, -0.2584E-01)( -0.1132E+01, -0.1971E-01)( 0.3967E-01, 0.7888E-02)( -0.3252E+01, -0.8533E-01)( ( -0.8949E+00, 0.1318E+00)( -0.3567E+00, -0.1935E-01)( -0.8042E+00, -0.3133E-01)( -0.1027E+01, -0.2679E-01)( -0.1140E+01, -0.2014E-01)( 0.4271E-01, 0.8460E-02)( -0.3285E+01, -0.8914E-01)( ( -0.8397E+00, 0.1318E+00)( -0.3650E+00, -0.2104E-01)( -0.8175E+00, -0.3344E-01)( -0.1038E+01, -0.2798E-01)( -0.1149E+01, -0.2069E-01)( 0.4623E-01, 0.9276E-02)( -0.3323E+01, -0.9386E-01)( ( -0.7810E+00, 0.1318E+00)( -0.3744E+00, -0.2321E-01)( -0.8326E+00, -0.3610E-01)( -0.1051E+01, -0.2947E-01)( -0.1158E+01, -0.2137E-01)( 0.5036E-01, 0.1042E-01)( -0.3365E+01, -0.9974E-01)( ( -0.7193E+00, 0.1318E+00)( -0.3854E+00, -0.2607E-01)( -0.8497E+00, -0.3952E-01)( -0.1065E+01, -0.3133E-01)( -0.1168E+01, -0.2222E-01)( 0.5524E-01, 0.1201E-01)( -0.3413E+01, -0.1071E+00)( ( -0.6548E+00, 0.1318E+00)( -0.3983E+00, -0.2993E-01)( -0.8693E+00, -0.4398E-01)( -0.1080E+01, -0.3368E-01)( -0.1179E+01, -0.2327E-01)( 0.6110E-01, 0.1427E-01)( -0.3466E+01, -0.1166E+00)( ( -0.5880E+00, 0.1318E+00)( -0.4134E+00, -0.3536E-01)( -0.8918E+00, -0.5001E-01)( -0.1097E+01, -0.3670E-01)( -0.1191E+01, -0.2460E-01)( 0.6825E-01, 0.1756E-01)( -0.3525E+01, -0.1291E+00)( ( -0.5194E+00, 0.1318E+00)( -0.4314E+00, -0.4343E-01)( -0.9179E+00, -0.5848E-01)( -0.1117E+01, -0.4075E-01)( -0.1204E+01, -0.2631E-01)( 0.7707E-01, 0.2258E-01)( -0.3593E+01, -0.1464E+00)( ( -0.4492E+00, 0.1318E+00)( -0.4526E+00, -0.5627E-01)( -0.9483E+00, -0.7111E-01)( -0.1138E+01, -0.4642E-01)( -0.1218E+01, -0.2862E-01)( 0.8800E-01, 0.3066E-01)( -0.3669E+01, -0.1718E+00)( ( -0.3779E+00, 0.1318E+00)( -0.4765E+00, -0.7827E-01)( -0.9834E+00, -0.9133E-01)( -0.1163E+01, -0.5493E-01)( -0.1233E+01, -0.3199E-01)( 0.1010E+00, 0.4457E-01)( -0.3755E+01, -0.2120E+00)( ( -0.3060E+00, 0.1318E+00)( -0.4960E+00, -0.1168E+00)( -0.1021E+01, -0.1260E+00)( -0.1189E+01, -0.6854E-01)( -0.1249E+01, -0.3722E-01)( 0.1134E+00, 0.6949E-01)( -0.3842E+01, -0.2790E+00)( ( -0.2339E+00, 0.1318E+00)( -0.4887E+00, -0.1691E+00)( -0.1049E+01, -0.1839E+00)( -0.1213E+01, -0.8981E-01)( -0.1264E+01, -0.4509E-01)( 0.1130E+00, 0.1093E+00)( -0.3902E+01, -0.3786E+00)( ( -0.1620E+00, 0.1318E+00)( -0.4463E+00, -0.1955E+00)( -0.1036E+01, -0.2532E+00)( -0.1228E+01, -0.1157E+00)( -0.1276E+01, -0.5376E-01)( 0.8219E-01, 0.1487E+00)( -0.3904E+01, 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-0.5079E+00)( -0.1415E+01, -0.3676E+00)( -0.1496E+01, -0.1718E+00)( -0.1102E+00, 0.1557E+00)( -0.4462E+01, -0.1185E+01)( ( 0.7499E+00, 0.6588E-01)( -0.4422E+00, -0.2719E+00)( -0.1025E+01, -0.4887E+00)( -0.1432E+01, -0.3477E+00)( -0.1504E+01, -0.1628E+00)( -0.1110E+00, 0.1503E+00)( -0.4515E+01, -0.1121E+01)( ( 0.7499E+00, 0.4706E-01)( -0.4555E+00, -0.2410E+00)( -0.1055E+01, -0.4582E+00)( -0.1458E+01, -0.3141E+00)( -0.1515E+01, -0.1492E+00)( -0.1107E+00, 0.1369E+00)( -0.4594E+01, -0.1026E+01)( ( 0.7499E+00, 0.2823E-01)( -0.4759E+00, -0.1917E+00)( -0.1113E+01, -0.4072E+00)( -0.1497E+01, -0.2531E+00)( -0.1531E+01, -0.1265E+00)( -0.1090E+00, 0.1088E+00)( -0.4726E+01, -0.8697E+00)( ( 0.7499E+00, 0.9412E-02)( -0.5097E+00, -0.9884E-01)( -0.1260E+01, -0.3121E+00)( -0.1559E+01, -0.1335E+00)( -0.1562E+01, -0.8465E-01)( -0.1069E+00, 0.5414E-01)( -0.4998E+01, -0.5749E+00)( #Vac0 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kk # I1 : 58 # ISPIN : 2 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( 0.3205E+00, 0.3713E-03)( 0.7420E+00, 0.6708E-03)( 0.9699E+00, 0.6442E-03)( 0.1095E+01, 0.5294E-03)( -0.2524E-01, -0.2338E-03)( 0.3102E+01, 0.1982E-02)( ( -0.1200E+01, 0.1703E-01)( 0.3205E+00, 0.1884E-02)( 0.7421E+00, 0.3403E-02)( 0.9699E+00, 0.3267E-02)( 0.1095E+01, 0.2685E-02)( -0.2528E-01, -0.1183E-02)( 0.3103E+01, 0.1006E-01)( ( -0.1200E+01, 0.3914E-01)( 0.3205E+00, 0.4314E-02)( 0.7421E+00, 0.7783E-02)( 0.9701E+00, 0.7464E-02)( 0.1095E+01, 0.6130E-02)( -0.2544E-01, -0.2677E-02)( 0.3103E+01, 0.2301E-01)( ( -0.1200E+01, 0.6588E-01)( 0.3205E+00, 0.7205E-02)( 0.7423E+00, 0.1297E-01)( 0.9704E+00, 0.1241E-01)( 0.1096E+01, 0.1018E-01)( -0.2577E-01, -0.4363E-02)( 0.3103E+01, 0.3840E-01)( ( -0.1200E+01, 0.9262E-01)( 0.3205E+00, 0.1003E-01)( 0.7424E+00, 0.1799E-01)( 0.9706E+00, 0.1718E-01)( 0.1096E+01, 0.1407E-01)( -0.2616E-01, 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0.7495E+00, 0.2532E-01)( 0.9776E+00, 0.2373E-01)( 0.1102E+01, 0.1918E-01)( -0.2857E-01, -0.7425E-02)( 0.3125E+01, 0.7520E-01)( ( -0.1138E+01, 0.1318E+00)( 0.3268E+00, 0.1465E-01)( 0.7538E+00, 0.2557E-01)( 0.9816E+00, 0.2377E-01)( 0.1105E+01, 0.1909E-01)( -0.2970E-01, -0.7285E-02)( 0.3138E+01, 0.7578E-01)( ( -0.1109E+01, 0.1318E+00)( 0.3299E+00, 0.1501E-01)( 0.7592E+00, 0.2596E-01)( 0.9866E+00, 0.2389E-01)( 0.1109E+01, 0.1904E-01)( -0.3110E-01, -0.7195E-02)( 0.3154E+01, 0.7671E-01)( ( -0.1075E+01, 0.1318E+00)( 0.3337E+00, 0.1550E-01)( 0.7657E+00, 0.2653E-01)( 0.9926E+00, 0.2414E-01)( 0.1114E+01, 0.1907E-01)( -0.3279E-01, -0.7186E-02)( 0.3173E+01, 0.7805E-01)( ( -0.1037E+01, 0.1318E+00)( 0.3382E+00, 0.1615E-01)( 0.7734E+00, 0.2731E-01)( 0.9996E+00, 0.2454E-01)( 0.1119E+01, 0.1918E-01)( -0.3476E-01, -0.7282E-02)( 0.3196E+01, 0.7989E-01)( ( -0.9938E+00, 0.1318E+00)( 0.3435E+00, 0.1697E-01)( 0.7823E+00, 0.2834E-01)( 0.1008E+01, 0.2509E-01)( 0.1126E+01, 0.1939E-01)( -0.3704E-01, -0.7507E-02)( 0.3222E+01, 0.8229E-01)( ( -0.9464E+00, 0.1318E+00)( 0.3496E+00, 0.1802E-01)( 0.7926E+00, 0.2966E-01)( 0.1017E+01, 0.2584E-01)( 0.1132E+01, 0.1971E-01)( -0.3967E-01, -0.7888E-02)( 0.3252E+01, 0.8533E-01)( ( -0.8949E+00, 0.1318E+00)( 0.3567E+00, 0.1935E-01)( 0.8042E+00, 0.3133E-01)( 0.1027E+01, 0.2679E-01)( 0.1140E+01, 0.2014E-01)( -0.4271E-01, -0.8460E-02)( 0.3285E+01, 0.8914E-01)( ( -0.8397E+00, 0.1318E+00)( 0.3650E+00, 0.2104E-01)( 0.8175E+00, 0.3344E-01)( 0.1038E+01, 0.2798E-01)( 0.1149E+01, 0.2069E-01)( -0.4623E-01, -0.9276E-02)( 0.3323E+01, 0.9386E-01)( ( -0.7810E+00, 0.1318E+00)( 0.3744E+00, 0.2321E-01)( 0.8326E+00, 0.3610E-01)( 0.1051E+01, 0.2947E-01)( 0.1158E+01, 0.2137E-01)( -0.5036E-01, -0.1042E-01)( 0.3365E+01, 0.9974E-01)( ( -0.7193E+00, 0.1318E+00)( 0.3854E+00, 0.2607E-01)( 0.8497E+00, 0.3952E-01)( 0.1065E+01, 0.3133E-01)( 0.1168E+01, 0.2222E-01)( -0.5524E-01, -0.1201E-01)( 0.3413E+01, 0.1071E+00)( ( -0.6548E+00, 0.1318E+00)( 0.3983E+00, 0.2993E-01)( 0.8693E+00, 0.4398E-01)( 0.1080E+01, 0.3368E-01)( 0.1179E+01, 0.2327E-01)( -0.6110E-01, -0.1427E-01)( 0.3466E+01, 0.1166E+00)( ( -0.5880E+00, 0.1318E+00)( 0.4134E+00, 0.3536E-01)( 0.8918E+00, 0.5001E-01)( 0.1097E+01, 0.3670E-01)( 0.1191E+01, 0.2460E-01)( -0.6825E-01, -0.1756E-01)( 0.3525E+01, 0.1291E+00)( ( -0.5194E+00, 0.1318E+00)( 0.4314E+00, 0.4343E-01)( 0.9179E+00, 0.5848E-01)( 0.1117E+01, 0.4075E-01)( 0.1204E+01, 0.2631E-01)( -0.7707E-01, -0.2258E-01)( 0.3593E+01, 0.1464E+00)( ( -0.4492E+00, 0.1318E+00)( 0.4526E+00, 0.5627E-01)( 0.9483E+00, 0.7111E-01)( 0.1138E+01, 0.4642E-01)( 0.1218E+01, 0.2862E-01)( -0.8800E-01, -0.3066E-01)( 0.3669E+01, 0.1718E+00)( ( -0.3779E+00, 0.1318E+00)( 0.4765E+00, 0.7827E-01)( 0.9834E+00, 0.9133E-01)( 0.1163E+01, 0.5493E-01)( 0.1233E+01, 0.3199E-01)( -0.1010E+00, -0.4457E-01)( 0.3755E+01, 0.2120E+00)( ( -0.3060E+00, 0.1318E+00)( 0.4960E+00, 0.1168E+00)( 0.1021E+01, 0.1260E+00)( 0.1189E+01, 0.6854E-01)( 0.1249E+01, 0.3722E-01)( -0.1134E+00, -0.6949E-01)( 0.3842E+01, 0.2790E+00)( ( -0.2339E+00, 0.1318E+00)( 0.4887E+00, 0.1691E+00)( 0.1049E+01, 0.1839E+00)( 0.1213E+01, 0.8981E-01)( 0.1264E+01, 0.4509E-01)( -0.1130E+00, -0.1093E+00)( 0.3902E+01, 0.3786E+00)( ( -0.1620E+00, 0.1318E+00)( 0.4463E+00, 0.1955E+00)( 0.1036E+01, 0.2532E+00)( 0.1228E+01, 0.1157E+00)( 0.1276E+01, 0.5376E-01)( -0.8219E-01, -0.1487E+00)( 0.3904E+01, 0.4695E+00)( ( -0.9077E-01, 0.1318E+00)( 0.4168E+00, 0.1766E+00)( 0.9853E+00, 0.2779E+00)( 0.1234E+01, 0.1347E+00)( 0.1285E+01, 0.5835E-01)( -0.3282E-01, -0.1540E+00)( 0.3889E+01, 0.4936E+00)( ( -0.2059E-01, 0.1318E+00)( 0.4261E+00, 0.1521E+00)( 0.9677E+00, 0.2564E+00)( 0.1245E+01, 0.1476E+00)( 0.1298E+01, 0.5996E-01)( -0.7650E-02, -0.1324E+00)( 0.3930E+01, 0.4837E+00)( ( 0.4808E-01, 0.1318E+00)( 0.4517E+00, 0.1455E+00)( 0.9809E+00, 0.2436E+00)( 0.1252E+01, 0.1636E+00)( 0.1314E+01, 0.6404E-01)( 0.2065E-03, -0.1188E+00)( 0.3998E+01, 0.4980E+00)( ( 0.1148E+00, 0.1318E+00)( 0.4833E+00, 0.1497E+00)( 0.1005E+01, 0.2333E+00)( 0.1255E+01, 0.1646E+00)( 0.1328E+01, 0.6757E-01)( 0.6004E-02, -0.1054E+00)( 0.4077E+01, 0.5098E+00)( ( 0.1793E+00, 0.1318E+00)( 0.5238E+00, 0.1695E+00)( 0.1050E+01, 0.2310E+00)( 0.1277E+01, 0.1572E+00)( 0.1344E+01, 0.6942E-01)( 0.9613E-03, -0.9155E-01)( 0.4196E+01, 0.5356E+00)( ( 0.2410E+00, 0.1318E+00)( 0.5631E+00, 0.2156E+00)( 0.1110E+01, 0.2543E+00)( 0.1315E+01, 0.1614E+00)( 0.1365E+01, 0.7311E-01)( -0.1332E-01, -0.8715E-01)( 0.4339E+01, 0.6172E+00)( ( 0.2997E+00, 0.1318E+00)( 0.5793E+00, 0.2885E+00)( 0.1165E+01, 0.3105E+00)( 0.1355E+01, 0.1839E+00)( 0.1387E+01, 0.8181E-01)( -0.2873E-01, -0.9591E-01)( 0.4458E+01, 0.7689E+00)( ( 0.3550E+00, 0.1318E+00)( 0.5524E+00, 0.3644E+00)( 0.1194E+01, 0.3935E+00)( 0.1386E+01, 0.2209E+00)( 0.1407E+01, 0.9558E-01)( -0.3728E-01, -0.1154E+00)( 0.4501E+01, 0.9589E+00)( ( 0.4064E+00, 0.1318E+00)( 0.4942E+00, 0.4093E+00)( 0.1183E+01, 0.4795E+00)( 0.1401E+01, 0.2628E+00)( 0.1421E+01, 0.1117E+00)( -0.3504E-01, -0.1391E+00)( 0.4464E+01, 0.1124E+01)( ( 0.4539E+00, 0.1318E+00)( 0.4360E+00, 0.4168E+00)( 0.1143E+01, 0.5452E+00)( 0.1402E+01, 0.3000E+00)( 0.1430E+01, 0.1268E+00)( -0.2322E-01, -0.1608E+00)( 0.4388E+01, 0.1228E+01)( ( 0.4969E+00, 0.1318E+00)( 0.3959E+00, 0.4025E+00)( 0.1090E+01, 0.5828E+00)( 0.1397E+01, 0.3289E+00)( 0.1436E+01, 0.1389E+00)( -0.4800E-02, -0.1771E+00)( 0.4314E+01, 0.1276E+01)( ( 0.5354E+00, 0.1318E+00)( 0.3744E+00, 0.3822E+00)( 0.1041E+01, 0.5939E+00)( 0.1389E+01, 0.3499E+00)( 0.1440E+01, 0.1477E+00)( 0.1640E-01, -0.1863E+00)( 0.4260E+01, 0.1288E+01)( ( 0.5690E+00, 0.1318E+00)( 0.3657E+00, 0.3640E+00)( 0.1004E+01, 0.5878E+00)( 0.1380E+01, 0.3636E+00)( 0.1444E+01, 0.1539E+00)( 0.3640E-01, -0.1889E+00)( 0.4230E+01, 0.1280E+01)( ( 0.5976E+00, 0.1318E+00)( 0.3644E+00, 0.3500E+00)( 0.9828E+00, 0.5753E+00)( 0.1372E+01, 0.3710E+00)( 0.1448E+01, 0.1585E+00)( 0.5291E-01, -0.1873E+00)( 0.4220E+01, 0.1267E+01)( ( 0.6209E+00, 0.1318E+00)( 0.3665E+00, 0.3402E+00)( 0.9719E+00, 0.5631E+00)( 0.1367E+01, 0.3740E+00)( 0.1452E+01, 0.1620E+00)( 0.6536E-01, -0.1838E+00)( 0.4223E+01, 0.1256E+01)( ( 0.6389E+00, 0.1318E+00)( 0.3699E+00, 0.3337E+00)( 0.9675E+00, 0.5537E+00)( 0.1365E+01, 0.3749E+00)( 0.1455E+01, 0.1647E+00)( 0.7404E-01, -0.1800E+00)( 0.4231E+01, 0.1247E+01)( ( 0.6514E+00, 0.1318E+00)( 0.3731E+00, 0.3298E+00)( 0.9663E+00, 0.5475E+00)( 0.1364E+01, 0.3751E+00)( 0.1457E+01, 0.1665E+00)( 0.7951E-01, -0.1769E+00)( 0.4241E+01, 0.1242E+01)( ( 0.6584E+00, 0.1318E+00)( 0.3752E+00, 0.3279E+00)( 0.9663E+00, 0.5443E+00)( 0.1364E+01, 0.3752E+00)( 0.1459E+01, 0.1676E+00)( 0.8234E-01, -0.1751E+00)( 0.4247E+01, 0.1240E+01)( ( 0.6635E+00, 0.1318E+00)( 0.3768E+00, 0.3266E+00)( 0.9665E+00, 0.5422E+00)( 0.1365E+01, 0.3752E+00)( 0.1460E+01, 0.1684E+00)( 0.8427E-01, -0.1737E+00)( 0.4252E+01, 0.1239E+01)( ( 0.6771E+00, 0.1318E+00)( 0.3818E+00, 0.3237E+00)( 0.9681E+00, 0.5369E+00)( 0.1366E+01, 0.3754E+00)( 0.1463E+01, 0.1705E+00)( 0.8907E-01, -0.1699E+00)( 0.4268E+01, 0.1237E+01)( ( 0.6984E+00, 0.1318E+00)( 0.3909E+00, 0.3210E+00)( 0.9731E+00, 0.5310E+00)( 0.1371E+01, 0.3769E+00)( 0.1468E+01, 0.1741E+00)( 0.9520E-01, -0.1640E+00)( 0.4298E+01, 0.1239E+01)( ( 0.7223E+00, 0.1318E+00)( 0.4026E+00, 0.3213E+00)( 0.9810E+00, 0.5287E+00)( 0.1378E+01, 0.3813E+00)( 0.1474E+01, 0.1789E+00)( 0.1004E+00, -0.1581E+00)( 0.4336E+01, 0.1252E+01)( ( 0.7425E+00, 0.1318E+00)( 0.4130E+00, 0.3245E+00)( 0.9880E+00, 0.5304E+00)( 0.1385E+01, 0.3880E+00)( 0.1479E+01, 0.1838E+00)( 0.1040E+00, -0.1543E+00)( 0.4369E+01, 0.1272E+01)( ( 0.7574E+00, 0.1318E+00)( 0.4205E+00, 0.3287E+00)( 0.9924E+00, 0.5336E+00)( 0.1389E+01, 0.3945E+00)( 0.1482E+01, 0.1879E+00)( 0.1066E+00, -0.1524E+00)( 0.4391E+01, 0.1292E+01)( ( 0.7499E+00, 0.1224E+00)( 0.4195E+00, 0.3214E+00)( 0.9925E+00, 0.5287E+00)( 0.1392E+01, 0.3881E+00)( 0.1483E+01, 0.1835E+00)( 0.1065E+00, -0.1548E+00)( 0.4393E+01, 0.1267E+01)( ( 0.7499E+00, 0.1035E+00)( 0.4255E+00, 0.3092E+00)( 0.9986E+00, 0.5204E+00)( 0.1402E+01, 0.3800E+00)( 0.1489E+01, 0.1784E+00)( 0.1086E+00, -0.1565E+00)( 0.4423E+01, 0.1231E+01)( ( 0.7499E+00, 0.8470E-01)( 0.4328E+00, 0.2933E+00)( 0.1008E+01, 0.5079E+00)( 0.1415E+01, 0.3676E+00)( 0.1496E+01, 0.1718E+00)( 0.1102E+00, -0.1557E+00)( 0.4462E+01, 0.1185E+01)( ( 0.7499E+00, 0.6588E-01)( 0.4422E+00, 0.2719E+00)( 0.1025E+01, 0.4887E+00)( 0.1432E+01, 0.3477E+00)( 0.1504E+01, 0.1628E+00)( 0.1110E+00, -0.1503E+00)( 0.4515E+01, 0.1121E+01)( ( 0.7499E+00, 0.4706E-01)( 0.4555E+00, 0.2410E+00)( 0.1055E+01, 0.4582E+00)( 0.1458E+01, 0.3141E+00)( 0.1515E+01, 0.1492E+00)( 0.1107E+00, -0.1369E+00)( 0.4594E+01, 0.1026E+01)( ( 0.7499E+00, 0.2823E-01)( 0.4759E+00, 0.1917E+00)( 0.1113E+01, 0.4072E+00)( 0.1497E+01, 0.2531E+00)( 0.1531E+01, 0.1265E+00)( 0.1090E+00, -0.1088E+00)( 0.4726E+01, 0.8697E+00)( ( 0.7499E+00, 0.9412E-02)( 0.5097E+00, 0.9884E-01)( 0.1260E+01, 0.3121E+00)( 0.1559E+01, 0.1335E+00)( 0.1562E+01, 0.8465E-01)( 0.1069E+00, -0.5414E-01)( 0.4998E+01, 0.5749E+00)( #Te52 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kk # I1 : 59 # ISPIN : 1 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( -0.3569E+00, -0.8317E-03)( -0.6425E+00, -0.9904E-03)( 0.1136E+01, -0.9735E-02)( -0.1606E+01, -0.8397E-03)( -0.1056E-01, 0.1724E-04)( -0.1480E+01, -0.1238E-01)( ( -0.1200E+01, 0.1703E-01)( -0.3569E+00, -0.4223E-02)( -0.6425E+00, -0.5029E-02)( 0.1135E+01, -0.4942E-01)( -0.1606E+01, -0.4264E-02)( -0.1055E-01, 0.8718E-04)( -0.1481E+01, -0.6285E-01)( ( -0.1200E+01, 0.3914E-01)( -0.3566E+00, -0.9693E-02)( -0.6424E+00, -0.1155E-01)( 0.1131E+01, -0.1134E+00)( -0.1606E+01, -0.9795E-02)( -0.1054E-01, 0.1968E-03)( -0.1485E+01, -0.1442E+00)( ( -0.1200E+01, 0.6588E-01)( -0.3561E+00, -0.1626E-01)( -0.6421E+00, -0.1939E-01)( 0.1121E+01, -0.1899E+00)( -0.1606E+01, -0.1646E-01)( -0.1051E-01, 0.3192E-03)( -0.1494E+01, -0.2417E+00)( ( -0.1200E+01, 0.9262E-01)( -0.3553E+00, -0.2276E-01)( -0.6416E+00, -0.2718E-01)( 0.1106E+01, -0.2651E+00)( -0.1606E+01, -0.2310E-01)( -0.1046E-01, 0.4280E-03)( -0.1507E+01, -0.3377E+00)( ( -0.1200E+01, 0.1147E+00)( -0.3544E+00, -0.2807E-01)( -0.6412E+00, -0.3358E-01)( 0.1090E+01, -0.3259E+00)( -0.1606E+01, -0.2857E-01)( -0.1043E-01, 0.5081E-03)( -0.1521E+01, -0.4156E+00)( ( -0.1200E+01, 0.1284E+00)( -0.3538E+00, -0.3131E-01)( -0.6408E+00, -0.3752E-01)( 0.1079E+01, -0.3627E+00)( -0.1605E+01, -0.3194E-01)( -0.1041E-01, 0.5537E-03)( -0.1531E+01, -0.4629E+00)( ( -0.1198E+01, 0.1318E+00)( -0.3540E+00, -0.3219E-01)( -0.6412E+00, -0.3853E-01)( 0.1072E+01, -0.3702E+00)( -0.1606E+01, -0.3278E-01)( -0.1040E-01, 0.5619E-03)( -0.1539E+01, -0.4732E+00)( ( -0.1191E+01, 0.1318E+00)( -0.3556E+00, -0.3255E-01)( -0.6432E+00, -0.3874E-01)( 0.1054E+01, -0.3642E+00)( -0.1607E+01, -0.3287E-01)( -0.1037E-01, 0.5513E-03)( -0.1563E+01, -0.4678E+00)( ( -0.1179E+01, 0.1318E+00)( -0.3587E+00, -0.3321E-01)( -0.6468E+00, -0.3912E-01)( 0.1021E+01, -0.3537E+00)( -0.1611E+01, -0.3303E-01)( -0.1033E-01, 0.5339E-03)( -0.1605E+01, -0.4586E+00)( ( -0.1161E+01, 0.1318E+00)( -0.3631E+00, -0.3422E-01)( -0.6521E+00, -0.3970E-01)( 0.9764E+00, -0.3396E+00)( -0.1615E+01, -0.3326E-01)( -0.1027E-01, 0.5117E-03)( -0.1664E+01, -0.4463E+00)( ( -0.1138E+01, 0.1318E+00)( -0.3691E+00, -0.3560E-01)( -0.6591E+00, -0.4049E-01)( 0.9206E+00, -0.3226E+00)( -0.1621E+01, -0.3359E-01)( -0.1020E-01, 0.4874E-03)( -0.1739E+01, -0.4318E+00)( ( -0.1109E+01, 0.1318E+00)( -0.3768E+00, -0.3744E-01)( -0.6679E+00, -0.4152E-01)( 0.8559E+00, -0.3037E+00)( -0.1628E+01, -0.3400E-01)( -0.1011E-01, 0.4632E-03)( -0.1827E+01, -0.4162E+00)( ( -0.1075E+01, 0.1318E+00)( -0.3863E+00, -0.3982E-01)( -0.6785E+00, -0.4282E-01)( 0.7842E+00, -0.2837E+00)( -0.1637E+01, -0.3451E-01)( -0.1000E-01, 0.4407E-03)( -0.1928E+01, -0.4004E+00)( ( -0.1037E+01, 0.1318E+00)( -0.3979E+00, -0.4287E-01)( -0.6911E+00, -0.4443E-01)( 0.7075E+00, -0.2636E+00)( -0.1647E+01, -0.3512E-01)( -0.9884E-02, 0.4210E-03)( -0.2038E+01, -0.3856E+00)( ( -0.9938E+00, 0.1318E+00)( -0.4120E+00, -0.4676E-01)( -0.7057E+00, -0.4639E-01)( 0.6275E+00, -0.2438E+00)( -0.1659E+01, -0.3585E-01)( -0.9756E-02, 0.4045E-03)( -0.2159E+01, -0.3724E+00)( ( -0.9464E+00, 0.1318E+00)( -0.4289E+00, -0.5175E-01)( -0.7226E+00, -0.4877E-01)( 0.5459E+00, -0.2250E+00)( -0.1672E+01, -0.3668E-01)( -0.9618E-02, 0.3917E-03)( -0.2287E+01, -0.3618E+00)( ( -0.8949E+00, 0.1318E+00)( -0.4493E+00, -0.5820E-01)( -0.7420E+00, -0.5164E-01)( 0.4639E+00, -0.2075E+00)( -0.1686E+01, -0.3764E-01)( -0.9471E-02, 0.3831E-03)( -0.2423E+01, -0.3546E+00)( ( -0.8397E+00, 0.1318E+00)( -0.4739E+00, -0.6666E-01)( -0.7640E+00, -0.5511E-01)( 0.3825E+00, -0.1915E+00)( -0.1702E+01, -0.3873E-01)( -0.9317E-02, 0.3795E-03)( -0.2567E+01, -0.3516E+00)( ( -0.7810E+00, 0.1318E+00)( -0.5038E+00, -0.7795E-01)( -0.7890E+00, -0.5930E-01)( 0.3024E+00, -0.1772E+00)( -0.1719E+01, -0.3996E-01)( -0.9153E-02, 0.3826E-03)( -0.2719E+01, 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-0.1064E+01, -0.3043E+00)( -0.2449E+01, -0.1509E+00)( 0.1605E-02, 0.1567E-02)( -0.3531E+01, -0.2918E+01)( ( 0.6635E+00, 0.1318E+00)( 0.1414E+00, -0.1659E+00)( -0.1387E+00, -0.2280E+01)( -0.1070E+01, -0.3075E+00)( -0.2454E+01, -0.1520E+00)( 0.1595E-02, 0.1754E-02)( -0.3520E+01, -0.2904E+01)( ( 0.6771E+00, 0.1318E+00)( 0.1356E+00, -0.1639E+00)( -0.7965E-01, -0.2230E+01)( -0.1087E+01, -0.3167E+00)( -0.2466E+01, -0.1552E+00)( 0.1597E-02, 0.2241E-02)( -0.3496E+01, -0.2863E+01)( ( 0.6984E+00, 0.1318E+00)( 0.1267E+00, -0.1618E+00)( -0.4858E-02, -0.2150E+01)( -0.1114E+01, -0.3333E+00)( -0.2486E+01, -0.1605E+00)( 0.1716E-02, 0.2991E-02)( -0.3477E+01, -0.2802E+01)( ( 0.7223E+00, 0.1318E+00)( 0.1175E+00, -0.1609E+00)( 0.5599E-01, -0.2065E+01)( -0.1144E+01, -0.3551E+00)( -0.2509E+01, -0.1673E+00)( 0.2033E-02, 0.3972E-02)( -0.3477E+01, -0.2744E+01)( ( 0.7425E+00, 0.1318E+00)( 0.1108E+00, -0.1611E+00)( 0.9388E-01, -0.2005E+01)( -0.1168E+01, -0.3763E+00)( -0.2528E+01, -0.1736E+00)( 0.2390E-02, 0.5067E-02)( -0.3489E+01, -0.2710E+01)( ( 0.7574E+00, 0.1318E+00)( 0.1066E+00, -0.1615E+00)( 0.1180E+00, -0.1968E+01)( -0.1185E+01, -0.3931E+00)( -0.2543E+01, -0.1787E+00)( 0.2626E-02, 0.6084E-02)( -0.3500E+01, -0.2695E+01)( ( 0.7499E+00, 0.1224E+00)( 0.1082E+00, -0.1586E+00)( 0.1292E+00, -0.1999E+01)( -0.1187E+01, -0.3738E+00)( -0.2539E+01, -0.1670E+00)( 0.3168E-02, 0.5354E-02)( -0.3485E+01, -0.2693E+01)( ( 0.7499E+00, 0.1035E+00)( 0.1062E+00, -0.1531E+00)( 0.1763E+00, -0.2014E+01)( -0.1210E+01, -0.3511E+00)( -0.2545E+01, -0.1483E+00)( 0.4538E-02, 0.4649E-02)( -0.3468E+01, -0.2662E+01)( ( 0.7499E+00, 0.8470E-01)( 0.1020E+00, -0.1471E+00)( 0.2230E+00, -0.2002E+01)( -0.1237E+01, -0.3265E+00)( -0.2552E+01, -0.1290E+00)( 0.5936E-02, 0.3292E-02)( -0.3457E+01, -0.2602E+01)( ( 0.7499E+00, 0.6588E-01)( 0.9416E-01, -0.1403E+00)( 0.2657E+00, -0.1944E+01)( -0.1268E+01, -0.2990E+00)( -0.2559E+01, -0.1086E+00)( 0.7199E-02, 0.8513E-03)( -0.3459E+01, -0.2492E+01)( ( 0.7499E+00, 0.4706E-01)( 0.7982E-01, -0.1313E+00)( 0.2975E+00, -0.1804E+01)( -0.1308E+01, -0.2669E+00)( -0.2567E+01, -0.8643E-01)( 0.7846E-02, -0.3434E-02)( -0.3489E+01, -0.2292E+01)( ( 0.7499E+00, 0.2823E-01)( 0.5284E-01, -0.1159E+00)( 0.2993E+00, -0.1511E+01)( -0.1365E+01, -0.2251E+00)( -0.2576E+01, -0.6088E-01)( 0.6235E-02, -0.1079E-01)( -0.3583E+01, -0.1923E+01)( ( 0.7499E+00, 0.9412E-02)( 0.3328E-03, -0.7523E-01)( 0.1795E+00, -0.9322E+00)( -0.1466E+01, -0.1573E+00)( -0.2588E+01, -0.2791E-01)( -0.5595E-02, -0.2158E-01)( -0.3880E+01, -0.1214E+01)( #Te52 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kk # I1 : 59 # ISPIN : 2 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( 0.3569E+00, 0.8317E-03)( 0.6425E+00, 0.9904E-03)( -0.1136E+01, 0.9735E-02)( 0.1606E+01, 0.8397E-03)( 0.1056E-01, -0.1724E-04)( 0.1480E+01, 0.1238E-01)( ( -0.1200E+01, 0.1703E-01)( 0.3569E+00, 0.4223E-02)( 0.6425E+00, 0.5029E-02)( -0.1135E+01, 0.4942E-01)( 0.1606E+01, 0.4264E-02)( 0.1055E-01, -0.8718E-04)( 0.1481E+01, 0.6285E-01)( ( -0.1200E+01, 0.3914E-01)( 0.3566E+00, 0.9693E-02)( 0.6424E+00, 0.1155E-01)( -0.1131E+01, 0.1134E+00)( 0.1606E+01, 0.9795E-02)( 0.1054E-01, -0.1968E-03)( 0.1485E+01, 0.1442E+00)( ( -0.1200E+01, 0.6588E-01)( 0.3561E+00, 0.1626E-01)( 0.6421E+00, 0.1939E-01)( -0.1121E+01, 0.1899E+00)( 0.1606E+01, 0.1646E-01)( 0.1051E-01, -0.3192E-03)( 0.1494E+01, 0.2417E+00)( ( -0.1200E+01, 0.9262E-01)( 0.3553E+00, 0.2276E-01)( 0.6416E+00, 0.2718E-01)( -0.1106E+01, 0.2651E+00)( 0.1606E+01, 0.2310E-01)( 0.1046E-01, -0.4280E-03)( 0.1507E+01, 0.3377E+00)( ( -0.1200E+01, 0.1147E+00)( 0.3544E+00, 0.2807E-01)( 0.6412E+00, 0.3358E-01)( -0.1090E+01, 0.3259E+00)( 0.1606E+01, 0.2857E-01)( 0.1043E-01, -0.5081E-03)( 0.1521E+01, 0.4156E+00)( ( -0.1200E+01, 0.1284E+00)( 0.3538E+00, 0.3131E-01)( 0.6408E+00, 0.3752E-01)( -0.1079E+01, 0.3627E+00)( 0.1605E+01, 0.3194E-01)( 0.1041E-01, -0.5537E-03)( 0.1531E+01, 0.4629E+00)( ( -0.1198E+01, 0.1318E+00)( 0.3540E+00, 0.3219E-01)( 0.6412E+00, 0.3853E-01)( -0.1072E+01, 0.3702E+00)( 0.1606E+01, 0.3278E-01)( 0.1040E-01, -0.5619E-03)( 0.1539E+01, 0.4732E+00)( ( -0.1191E+01, 0.1318E+00)( 0.3556E+00, 0.3255E-01)( 0.6432E+00, 0.3874E-01)( -0.1054E+01, 0.3642E+00)( 0.1607E+01, 0.3287E-01)( 0.1037E-01, -0.5513E-03)( 0.1563E+01, 0.4678E+00)( ( -0.1179E+01, 0.1318E+00)( 0.3587E+00, 0.3321E-01)( 0.6468E+00, 0.3912E-01)( -0.1021E+01, 0.3537E+00)( 0.1611E+01, 0.3303E-01)( 0.1033E-01, -0.5339E-03)( 0.1605E+01, 0.4586E+00)( ( -0.1161E+01, 0.1318E+00)( 0.3631E+00, 0.3422E-01)( 0.6521E+00, 0.3970E-01)( -0.9764E+00, 0.3396E+00)( 0.1615E+01, 0.3326E-01)( 0.1027E-01, -0.5117E-03)( 0.1664E+01, 0.4463E+00)( ( -0.1138E+01, 0.1318E+00)( 0.3691E+00, 0.3560E-01)( 0.6591E+00, 0.4049E-01)( -0.9206E+00, 0.3226E+00)( 0.1621E+01, 0.3359E-01)( 0.1020E-01, -0.4874E-03)( 0.1739E+01, 0.4318E+00)( ( -0.1109E+01, 0.1318E+00)( 0.3768E+00, 0.3744E-01)( 0.6679E+00, 0.4152E-01)( -0.8559E+00, 0.3037E+00)( 0.1628E+01, 0.3400E-01)( 0.1011E-01, -0.4632E-03)( 0.1827E+01, 0.4162E+00)( ( -0.1075E+01, 0.1318E+00)( 0.3863E+00, 0.3982E-01)( 0.6785E+00, 0.4282E-01)( -0.7842E+00, 0.2837E+00)( 0.1637E+01, 0.3451E-01)( 0.1000E-01, -0.4407E-03)( 0.1928E+01, 0.4004E+00)( ( -0.1037E+01, 0.1318E+00)( 0.3979E+00, 0.4287E-01)( 0.6911E+00, 0.4443E-01)( -0.7075E+00, 0.2636E+00)( 0.1647E+01, 0.3512E-01)( 0.9884E-02, -0.4210E-03)( 0.2038E+01, 0.3856E+00)( ( -0.9938E+00, 0.1318E+00)( 0.4120E+00, 0.4676E-01)( 0.7057E+00, 0.4639E-01)( -0.6275E+00, 0.2438E+00)( 0.1659E+01, 0.3585E-01)( 0.9756E-02, -0.4045E-03)( 0.2159E+01, 0.3724E+00)( ( -0.9464E+00, 0.1318E+00)( 0.4289E+00, 0.5175E-01)( 0.7226E+00, 0.4877E-01)( -0.5459E+00, 0.2250E+00)( 0.1672E+01, 0.3668E-01)( 0.9618E-02, -0.3917E-03)( 0.2287E+01, 0.3618E+00)( ( -0.8949E+00, 0.1318E+00)( 0.4493E+00, 0.5820E-01)( 0.7420E+00, 0.5164E-01)( -0.4639E+00, 0.2075E+00)( 0.1686E+01, 0.3764E-01)( 0.9471E-02, 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0.4081E+01, 0.1905E+01)( ( -0.9077E-01, 0.1318E+00)( -0.5525E-01, 0.1503E+01)( 0.1314E+01, 0.2686E+00)( 0.3883E+00, 0.1272E+00)( 0.1977E+01, 0.6546E-01)( 0.1169E-01, -0.2101E-02)( 0.3635E+01, 0.1962E+01)( ( -0.2059E-01, 0.1318E+00)( -0.3939E+00, 0.1155E+01)( 0.1408E+01, 0.3348E+00)( 0.4463E+00, 0.1330E+00)( 0.2010E+01, 0.6989E-01)( 0.1230E-01, -0.4614E-03)( 0.3482E+01, 0.1692E+01)( ( 0.4808E-01, 0.1318E+00)( -0.4708E+00, 0.8865E+00)( 0.1500E+01, 0.4215E+00)( 0.4992E+00, 0.1399E+00)( 0.2043E+01, 0.7474E-01)( 0.1212E-01, 0.1290E-02)( 0.3583E+01, 0.1524E+01)( ( 0.1148E+00, 0.1318E+00)( -0.5111E+00, 0.6901E+00)( 0.1603E+01, 0.5107E+00)( 0.5503E+00, 0.1425E+00)( 0.2077E+01, 0.7873E-01)( 0.1100E-01, 0.2599E-02)( 0.3730E+01, 0.1425E+01)( ( 0.1793E+00, 0.1318E+00)( -0.5009E+00, 0.5081E+00)( 0.1746E+01, 0.6317E+00)( 0.6057E+00, 0.1441E+00)( 0.2112E+01, 0.8237E-01)( 0.9796E-02, 0.2840E-02)( 0.3972E+01, 0.1369E+01)( ( 0.2410E+00, 0.1318E+00)( -0.4423E+00, 0.3720E+00)( 0.1912E+01, 0.8370E+00)( 0.6643E+00, 0.1505E+00)( 0.2149E+01, 0.8688E-01)( 0.9416E-02, 0.2608E-02)( 0.4292E+01, 0.1449E+01)( ( 0.2997E+00, 0.1318E+00)( -0.3697E+00, 0.2900E+00)( 0.2037E+01, 0.1159E+01)( 0.7221E+00, 0.1632E+00)( 0.2186E+01, 0.9281E-01)( 0.9832E-02, 0.2946E-02)( 0.4586E+01, 0.1708E+01)( ( 0.3550E+00, 0.1318E+00)( -0.3065E+00, 0.2472E+00)( 0.2033E+01, 0.1567E+01)( 0.7753E+00, 0.1813E+00)( 0.2223E+01, 0.1001E+00)( 0.1017E-01, 0.4653E-02)( 0.4734E+01, 0.2100E+01)( ( 0.4064E+00, 0.1318E+00)( -0.2598E+00, 0.2264E+00)( 0.1863E+01, 0.1958E+01)( 0.8219E+00, 0.2015E+00)( 0.2257E+01, 0.1079E+00)( 0.8668E-02, 0.7342E-02)( 0.4691E+01, 0.2501E+01)( ( 0.4539E+00, 0.1318E+00)( -0.2286E+00, 0.2150E+00)( 0.1582E+01, 0.2245E+01)( 0.8625E+00, 0.2206E+00)( 0.2290E+01, 0.1157E+00)( 0.4953E-02, 0.8610E-02)( 0.4511E+01, 0.2805E+01)( ( 0.4969E+00, 0.1318E+00)( -0.2078E+00, 0.2056E+00)( 0.1269E+01, 0.2413E+01)( 0.8990E+00, 0.2371E+00)( 0.2320E+01, 0.1227E+00)( 0.1359E-02, 0.7326E-02)( 0.4282E+01, 0.2986E+01)( ( 0.5354E+00, 0.1318E+00)( -0.1924E+00, 0.1963E+00)( 0.9750E+00, 0.2485E+01)( 0.9329E+00, 0.2511E+00)( 0.2348E+01, 0.1289E+00)( -0.6363E-03, 0.4996E-02)( 0.4063E+01, 0.3066E+01)( ( 0.5690E+00, 0.1318E+00)( -0.1797E+00, 0.1875E+00)( 0.7230E+00, 0.2491E+01)( 0.9646E+00, 0.2633E+00)( 0.2374E+01, 0.1344E+00)( -0.1451E-02, 0.2874E-02)( 0.3881E+01, 0.3079E+01)( ( 0.5976E+00, 0.1318E+00)( -0.1686E+00, 0.1801E+00)( 0.5217E+00, 0.2460E+01)( 0.9938E+00, 0.2743E+00)( 0.2397E+01, 0.1392E+00)( -0.1705E-02, 0.1229E-02)( 0.3742E+01, 0.3055E+01)( ( 0.6209E+00, 0.1318E+00)( -0.1593E+00, 0.1743E+00)( 0.3704E+00, 0.2411E+01)( 0.1019E+01, 0.2844E+00)( 0.2417E+01, 0.1434E+00)( -0.1722E-02, 0.3163E-04)( 0.3645E+01, 0.3014E+01)( ( 0.6389E+00, 0.1318E+00)( -0.1518E+00, 0.1704E+00)( 0.2645E+00, 0.2362E+01)( 0.1040E+01, 0.2932E+00)( 0.2432E+01, 0.1469E+00)( -0.1669E-02, -0.7854E-03)( 0.3583E+01, 0.2972E+01)( ( 0.6514E+00, 0.1318E+00)( -0.1465E+00, 0.1679E+00)( 0.1974E+00, 0.2322E+01)( 0.1055E+01, 0.3002E+00)( 0.2443E+01, 0.1494E+00)( -0.1625E-02, -0.1299E-02)( 0.3548E+01, 0.2938E+01)( ( 0.6584E+00, 0.1318E+00)( -0.1436E+00, 0.1667E+00)( 0.1626E+00, 0.2298E+01)( 0.1064E+01, 0.3043E+00)( 0.2449E+01, 0.1509E+00)( -0.1605E-02, -0.1567E-02)( 0.3531E+01, 0.2918E+01)( ( 0.6635E+00, 0.1318E+00)( -0.1414E+00, 0.1659E+00)( 0.1387E+00, 0.2280E+01)( 0.1070E+01, 0.3075E+00)( 0.2454E+01, 0.1520E+00)( -0.1595E-02, -0.1754E-02)( 0.3520E+01, 0.2904E+01)( ( 0.6771E+00, 0.1318E+00)( -0.1356E+00, 0.1639E+00)( 0.7965E-01, 0.2230E+01)( 0.1087E+01, 0.3167E+00)( 0.2466E+01, 0.1552E+00)( -0.1597E-02, -0.2241E-02)( 0.3496E+01, 0.2863E+01)( ( 0.6984E+00, 0.1318E+00)( -0.1267E+00, 0.1618E+00)( 0.4858E-02, 0.2150E+01)( 0.1114E+01, 0.3333E+00)( 0.2486E+01, 0.1605E+00)( -0.1716E-02, -0.2991E-02)( 0.3477E+01, 0.2802E+01)( ( 0.7223E+00, 0.1318E+00)( -0.1175E+00, 0.1609E+00)( -0.5599E-01, 0.2065E+01)( 0.1144E+01, 0.3551E+00)( 0.2509E+01, 0.1673E+00)( -0.2033E-02, -0.3972E-02)( 0.3477E+01, 0.2744E+01)( ( 0.7425E+00, 0.1318E+00)( -0.1108E+00, 0.1611E+00)( -0.9388E-01, 0.2005E+01)( 0.1168E+01, 0.3763E+00)( 0.2528E+01, 0.1736E+00)( -0.2390E-02, -0.5067E-02)( 0.3489E+01, 0.2710E+01)( ( 0.7574E+00, 0.1318E+00)( -0.1066E+00, 0.1615E+00)( -0.1180E+00, 0.1968E+01)( 0.1185E+01, 0.3931E+00)( 0.2543E+01, 0.1787E+00)( -0.2626E-02, -0.6084E-02)( 0.3500E+01, 0.2695E+01)( ( 0.7499E+00, 0.1224E+00)( -0.1082E+00, 0.1586E+00)( -0.1292E+00, 0.1999E+01)( 0.1187E+01, 0.3738E+00)( 0.2539E+01, 0.1670E+00)( -0.3168E-02, -0.5354E-02)( 0.3485E+01, 0.2693E+01)( ( 0.7499E+00, 0.1035E+00)( -0.1062E+00, 0.1531E+00)( -0.1763E+00, 0.2014E+01)( 0.1210E+01, 0.3511E+00)( 0.2545E+01, 0.1483E+00)( -0.4538E-02, -0.4649E-02)( 0.3468E+01, 0.2662E+01)( ( 0.7499E+00, 0.8470E-01)( -0.1020E+00, 0.1471E+00)( -0.2230E+00, 0.2002E+01)( 0.1237E+01, 0.3265E+00)( 0.2552E+01, 0.1290E+00)( -0.5936E-02, -0.3292E-02)( 0.3457E+01, 0.2602E+01)( ( 0.7499E+00, 0.6588E-01)( -0.9416E-01, 0.1403E+00)( -0.2657E+00, 0.1944E+01)( 0.1268E+01, 0.2990E+00)( 0.2559E+01, 0.1086E+00)( -0.7199E-02, -0.8513E-03)( 0.3459E+01, 0.2492E+01)( ( 0.7499E+00, 0.4706E-01)( -0.7982E-01, 0.1313E+00)( -0.2975E+00, 0.1804E+01)( 0.1308E+01, 0.2669E+00)( 0.2567E+01, 0.8643E-01)( -0.7846E-02, 0.3434E-02)( 0.3489E+01, 0.2292E+01)( ( 0.7499E+00, 0.2823E-01)( -0.5284E-01, 0.1159E+00)( -0.2993E+00, 0.1511E+01)( 0.1365E+01, 0.2251E+00)( 0.2576E+01, 0.6088E-01)( -0.6235E-02, 0.1079E-01)( 0.3583E+01, 0.1923E+01)( ( 0.7499E+00, 0.9412E-02)( -0.3328E-03, 0.7523E-01)( -0.1795E+00, 0.9322E+00)( 0.1466E+01, 0.1573E+00)( 0.2588E+01, 0.2791E-01)( 0.5595E-02, 0.2158E-01)( 0.3880E+01, 0.1214E+01)( #Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kk # I1 : 60 # ISPIN : 1 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( -0.3208E+00, -0.2917E-03)( -0.7582E+00, -0.5247E-03)( -0.1009E+01, -0.5073E-03)( -0.1154E+01, -0.4191E-03)( 0.4783E-02, 0.2295E-04)( -0.3238E+01, -0.1720E-02)( ( -0.1200E+01, 0.1703E-01)( -0.3208E+00, -0.1481E-02)( -0.7582E+00, -0.2665E-02)( -0.1009E+01, -0.2576E-02)( -0.1154E+01, -0.2128E-02)( 0.4781E-02, 0.1166E-03)( -0.3238E+01, -0.8734E-02)( ( -0.1200E+01, 0.3914E-01)( -0.3207E+00, -0.3404E-02)( -0.7581E+00, -0.6122E-02)( -0.1009E+01, -0.5919E-02)( -0.1154E+01, -0.4891E-02)( 0.4775E-02, 0.2681E-03)( -0.3238E+01, -0.2007E-01)( ( -0.1200E+01, 0.6588E-01)( -0.3206E+00, -0.5722E-02)( -0.7580E+00, -0.1029E-01)( -0.1009E+01, -0.9954E-02)( -0.1154E+01, -0.8226E-02)( 0.4761E-02, 0.4514E-03)( -0.3237E+01, -0.3374E-01)( ( -0.1200E+01, 0.9262E-01)( -0.3204E+00, -0.8032E-02)( -0.7578E+00, -0.1445E-01)( -0.1009E+01, -0.1398E-01)( -0.1154E+01, -0.1155E-01)( 0.4741E-02, 0.6345E-03)( -0.3237E+01, -0.4738E-01)( ( -0.1200E+01, 0.1147E+00)( -0.3203E+00, -0.9934E-02)( -0.7575E+00, -0.1788E-01)( -0.1009E+01, -0.1730E-01)( -0.1154E+01, -0.1430E-01)( 0.4721E-02, 0.7853E-03)( -0.3236E+01, 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-0.2985E+00)( -0.1539E+01, -0.1343E+00)( -0.3829E-01, 0.4208E-01)( -0.4732E+01, -0.1140E+01)( ( 0.7499E+00, 0.1035E+00)( -0.5664E+00, -0.3153E+00)( -0.1147E+01, -0.4119E+00)( -0.1462E+01, -0.2908E+00)( -0.1542E+01, -0.1278E+00)( -0.4034E-01, 0.4270E-01)( -0.4758E+01, -0.1103E+01)( ( 0.7499E+00, 0.8470E-01)( -0.5800E+00, -0.3034E+00)( -0.1155E+01, -0.3962E+00)( -0.1468E+01, -0.2806E+00)( -0.1546E+01, -0.1201E+00)( -0.4271E-01, 0.4237E-01)( -0.4791E+01, -0.1058E+01)( ( 0.7499E+00, 0.6588E-01)( -0.5986E+00, -0.2895E+00)( -0.1167E+01, -0.3738E+00)( -0.1475E+01, -0.2660E+00)( -0.1551E+01, -0.1104E+00)( -0.4554E-01, 0.4041E-01)( -0.4838E+01, -0.9993E+00)( ( 0.7499E+00, 0.4706E-01)( -0.6279E+00, -0.2731E+00)( -0.1191E+01, -0.3394E+00)( -0.1487E+01, -0.2429E+00)( -0.1557E+01, -0.9713E-01)( -0.4920E-01, 0.3553E-01)( -0.4911E+01, -0.9170E+00)( ( 0.7499E+00, 0.2823E-01)( -0.6828E+00, -0.2525E+00)( -0.1236E+01, -0.2814E+00)( -0.1507E+01, -0.2033E+00)( -0.1564E+01, -0.7629E-01)( -0.5459E-01, 0.2553E-01)( -0.5044E+01, -0.7880E+00)( ( 0.7499E+00, 0.9412E-02)( -0.8150E+00, -0.2160E+00)( -0.1329E+01, -0.1685E+00)( -0.1555E+01, -0.1293E+00)( -0.1572E+01, -0.3804E-01)( -0.6467E-01, 0.6840E-02)( -0.5336E+01, -0.5450E+00)( #Vac0 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kk # I1 : 60 # ISPIN : 2 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( 0.3208E+00, 0.2917E-03)( 0.7582E+00, 0.5247E-03)( 0.1009E+01, 0.5073E-03)( 0.1154E+01, 0.4191E-03)( -0.4783E-02, -0.2295E-04)( 0.3238E+01, 0.1720E-02)( ( -0.1200E+01, 0.1703E-01)( 0.3208E+00, 0.1481E-02)( 0.7582E+00, 0.2665E-02)( 0.1009E+01, 0.2576E-02)( 0.1154E+01, 0.2128E-02)( -0.4781E-02, -0.1166E-03)( 0.3238E+01, 0.8734E-02)( ( -0.1200E+01, 0.3914E-01)( 0.3207E+00, 0.3404E-02)( 0.7581E+00, 0.6122E-02)( 0.1009E+01, 0.5919E-02)( 0.1154E+01, 0.4891E-02)( -0.4775E-02, -0.2681E-03)( 0.3238E+01, 0.2007E-01)( ( -0.1200E+01, 0.6588E-01)( 0.3206E+00, 0.5722E-02)( 0.7580E+00, 0.1029E-01)( 0.1009E+01, 0.9954E-02)( 0.1154E+01, 0.8226E-02)( -0.4761E-02, -0.4514E-03)( 0.3237E+01, 0.3374E-01)( ( -0.1200E+01, 0.9262E-01)( 0.3204E+00, 0.8032E-02)( 0.7578E+00, 0.1445E-01)( 0.1009E+01, 0.1398E-01)( 0.1154E+01, 0.1155E-01)( -0.4741E-02, -0.6345E-03)( 0.3237E+01, 0.4738E-01)( ( -0.1200E+01, 0.1147E+00)( 0.3203E+00, 0.9934E-02)( 0.7575E+00, 0.1788E-01)( 0.1009E+01, 0.1730E-01)( 0.1154E+01, 0.1430E-01)( -0.4721E-02, -0.7853E-03)( 0.3236E+01, 0.5862E-01)( ( -0.1200E+01, 0.1284E+00)( 0.3201E+00, 0.1111E-01)( 0.7573E+00, 0.1999E-01)( 0.1009E+01, 0.1934E-01)( 0.1154E+01, 0.1600E-01)( -0.4707E-02, -0.8780E-03)( 0.3236E+01, 0.6556E-01)( ( -0.1198E+01, 0.1318E+00)( 0.3203E+00, 0.1141E-01)( 0.7575E+00, 0.2053E-01)( 0.1009E+01, 0.1986E-01)( 0.1154E+01, 0.1642E-01)( -0.4714E-02, -0.9025E-03)( 0.3236E+01, 0.6732E-01)( ( -0.1191E+01, 0.1318E+00)( 0.3209E+00, 0.1148E-01)( 0.7586E+00, 0.2063E-01)( 0.1010E+01, 0.1994E-01)( 0.1155E+01, 0.1647E-01)( -0.4761E-02, -0.9105E-03)( 0.3240E+01, 0.6760E-01)( ( -0.1179E+01, 0.1318E+00)( 0.3219E+00, 0.1161E-01)( 0.7606E+00, 0.2082E-01)( 0.1012E+01, 0.2007E-01)( 0.1157E+01, 0.1655E-01)( -0.4847E-02, -0.9251E-03)( 0.3246E+01, 0.6812E-01)( ( -0.1161E+01, 0.1318E+00)( 0.3235E+00, 0.1180E-01)( 0.7634E+00, 0.2110E-01)( 0.1015E+01, 0.2027E-01)( 0.1159E+01, 0.1667E-01)( -0.4973E-02, -0.9471E-03)( 0.3256E+01, 0.6889E-01)( ( -0.1138E+01, 0.1318E+00)( 0.3256E+00, 0.1205E-01)( 0.7671E+00, 0.2147E-01)( 0.1018E+01, 0.2054E-01)( 0.1162E+01, 0.1683E-01)( -0.5140E-02, -0.9774E-03)( 0.3268E+01, 0.6991E-01)( ( -0.1109E+01, 0.1318E+00)( 0.3282E+00, 0.1238E-01)( 0.7718E+00, 0.2195E-01)( 0.1023E+01, 0.2089E-01)( 0.1166E+01, 0.1703E-01)( -0.5350E-02, -0.1017E-02)( 0.3283E+01, 0.7123E-01)( ( -0.1075E+01, 0.1318E+00)( 0.3314E+00, 0.1279E-01)( 0.7774E+00, 0.2255E-01)( 0.1028E+01, 0.2131E-01)( 0.1170E+01, 0.1728E-01)( -0.5609E-02, -0.1069E-02)( 0.3301E+01, 0.7287E-01)( ( -0.1037E+01, 0.1318E+00)( 0.3352E+00, 0.1330E-01)( 0.7841E+00, 0.2329E-01)( 0.1034E+01, 0.2183E-01)( 0.1175E+01, 0.1759E-01)( -0.5921E-02, -0.1136E-02)( 0.3323E+01, 0.7487E-01)( ( -0.9938E+00, 0.1318E+00)( 0.3395E+00, 0.1392E-01)( 0.7917E+00, 0.2417E-01)( 0.1041E+01, 0.2245E-01)( 0.1181E+01, 0.1795E-01)( -0.6294E-02, -0.1221E-02)( 0.3347E+01, 0.7727E-01)( ( -0.9464E+00, 0.1318E+00)( 0.3446E+00, 0.1467E-01)( 0.8005E+00, 0.2525E-01)( 0.1050E+01, 0.2319E-01)( 0.1187E+01, 0.1837E-01)( -0.6736E-02, -0.1331E-02)( 0.3375E+01, 0.8014E-01)( ( -0.8949E+00, 0.1318E+00)( 0.3504E+00, 0.1558E-01)( 0.8105E+00, 0.2653E-01)( 0.1059E+01, 0.2406E-01)( 0.1195E+01, 0.1885E-01)( -0.7260E-02, -0.1471E-02)( 0.3407E+01, 0.8356E-01)( ( -0.8397E+00, 0.1318E+00)( 0.3571E+00, 0.1670E-01)( 0.8218E+00, 0.2809E-01)( 0.1069E+01, 0.2508E-01)( 0.1203E+01, 0.1942E-01)( -0.7884E-02, -0.1654E-02)( 0.3442E+01, 0.8764E-01)( ( -0.7810E+00, 0.1318E+00)( 0.3646E+00, 0.1809E-01)( 0.8345E+00, 0.2999E-01)( 0.1080E+01, 0.2630E-01)( 0.1211E+01, 0.2008E-01)( -0.8628E-02, -0.1895E-02)( 0.3482E+01, 0.9256E-01)( ( -0.7193E+00, 0.1318E+00)( 0.3732E+00, 0.1984E-01)( 0.8488E+00, 0.3233E-01)( 0.1093E+01, 0.2776E-01)( 0.1221E+01, 0.2084E-01)( -0.9525E-02, -0.2219E-02)( 0.3526E+01, 0.9855E-01)( ( -0.6548E+00, 0.1318E+00)( 0.3831E+00, 0.2210E-01)( 0.8649E+00, 0.3528E-01)( 0.1107E+01, 0.2952E-01)( 0.1231E+01, 0.2174E-01)( -0.1062E-01, -0.2667E-02)( 0.3575E+01, 0.1060E+00)( ( -0.5880E+00, 0.1318E+00)( 0.3944E+00, 0.2512E-01)( 0.8830E+00, 0.3912E-01)( 0.1122E+01, 0.3172E-01)( 0.1242E+01, 0.2282E-01)( -0.1196E-01, -0.3307E-02)( 0.3629E+01, 0.1155E+00)( ( -0.5194E+00, 0.1318E+00)( 0.4074E+00, 0.2938E-01)( 0.9035E+00, 0.4433E-01)( 0.1139E+01, 0.3452E-01)( 0.1254E+01, 0.2415E-01)( -0.1363E-01, -0.4266E-02)( 0.3690E+01, 0.1281E+00)( ( -0.4492E+00, 0.1318E+00)( 0.4225E+00, 0.3578E-01)( 0.9269E+00, 0.5180E-01)( 0.1157E+01, 0.3829E-01)( 0.1267E+01, 0.2586E-01)( -0.1573E-01, -0.5787E-02)( 0.3758E+01, 0.1459E+00)( ( -0.3779E+00, 0.1318E+00)( 0.4393E+00, 0.4619E-01)( 0.9532E+00, 0.6339E-01)( 0.1177E+01, 0.4369E-01)( 0.1281E+01, 0.2821E-01)( -0.1827E-01, -0.8371E-02)( 0.3833E+01, 0.1731E+00)( ( -0.3060E+00, 0.1318E+00)( 0.4550E+00, 0.6354E-01)( 0.9810E+00, 0.8257E-01)( 0.1200E+01, 0.5207E-01)( 0.1296E+01, 0.3171E-01)( -0.2087E-01, -0.1300E-01)( 0.3911E+01, 0.2169E+00)( ( -0.2339E+00, 0.1318E+00)( 0.4609E+00, 0.8636E-01)( 0.1003E+01, 0.1127E+00)( 0.1222E+01, 0.6549E-01)( 0.1310E+01, 0.3692E-01)( -0.2141E-01, -0.2077E-01)( 0.3974E+01, 0.2807E+00)( ( -0.1620E+00, 0.1318E+00)( 0.4552E+00, 0.9986E-01)( 0.1006E+01, 0.1441E+00)( 0.1237E+01, 0.8321E-01)( 0.1323E+01, 0.4278E-01)( -0.1573E-01, -0.2939E-01)( 0.4005E+01, 0.3406E+00)( ( -0.9077E-01, 0.1318E+00)( 0.4548E+00, 0.9774E-01)( 0.9992E+00, 0.1534E+00)( 0.1244E+01, 0.9443E-01)( 0.1333E+01, 0.4583E-01)( -0.5069E-02, -0.3089E-01)( 0.4027E+01, 0.3605E+00)( ( -0.2059E-01, 0.1318E+00)( 0.4702E+00, 0.9400E-01)( 0.1011E+01, 0.1477E+00)( 0.1257E+01, 0.9646E-01)( 0.1347E+01, 0.4682E-01)( 0.3757E-03, -0.2555E-01)( 0.4087E+01, 0.3594E+00)( ( 0.4808E-01, 0.1318E+00)( 0.4931E+00, 0.9923E-01)( 0.1036E+01, 0.1493E+00)( 0.1276E+01, 0.1009E+00)( 0.1363E+01, 0.4933E-01)( 0.7360E-03, -0.2193E-01)( 0.4169E+01, 0.3768E+00)( ( 0.1148E+00, 0.1318E+00)( 0.5187E+00, 0.1101E+00)( 0.1066E+01, 0.1529E+00)( 0.1296E+01, 0.1041E+00)( 0.1378E+01, 0.5190E-01)( 0.4446E-03, -0.1980E-01)( 0.4259E+01, 0.3993E+00)( ( 0.1793E+00, 0.1318E+00)( 0.5495E+00, 0.1297E+00)( 0.1108E+01, 0.1630E+00)( 0.1322E+01, 0.1066E+00)( 0.1395E+01, 0.5404E-01)( -0.1167E-02, -0.1802E-01)( 0.4373E+01, 0.4353E+00)( ( 0.2410E+00, 0.1318E+00)( 0.5804E+00, 0.1657E+00)( 0.1157E+01, 0.1904E+00)( 0.1355E+01, 0.1156E+00)( 0.1414E+01, 0.5757E-01)( -0.4339E-02, -0.1773E-01)( 0.4502E+01, 0.5115E+00)( ( 0.2997E+00, 0.1318E+00)( 0.5963E+00, 0.2198E+00)( 0.1201E+01, 0.2405E+00)( 0.1389E+01, 0.1349E+00)( 0.1434E+01, 0.6421E-01)( -0.8157E-02, -0.1986E-01)( 0.4612E+01, 0.6395E+00)( ( 0.3550E+00, 0.1318E+00)( 0.5828E+00, 0.2752E+00)( 0.1224E+01, 0.3086E+00)( 0.1417E+01, 0.1634E+00)( 0.1452E+01, 0.7412E-01)( -0.1127E-01, -0.2459E-01)( 0.4664E+01, 0.7967E+00)( ( 0.4064E+00, 0.1318E+00)( 0.5495E+00, 0.3079E+00)( 0.1214E+01, 0.3746E+00)( 0.1436E+01, 0.1968E+00)( 0.1467E+01, 0.8584E-01)( -0.1246E-01, -0.3134E-01)( 0.4653E+01, 0.9337E+00)( ( 0.4539E+00, 0.1318E+00)( 0.5198E+00, 0.3158E+00)( 0.1184E+01, 0.4179E+00)( 0.1443E+01, 0.2288E+00)( 0.1477E+01, 0.9733E-01)( -0.1094E-01, -0.3903E-01)( 0.4613E+01, 0.1021E+01)( ( 0.4969E+00, 0.1318E+00)( 0.5037E+00, 0.3131E+00)( 0.1154E+01, 0.4374E+00)( 0.1441E+01, 0.2542E+00)( 0.1485E+01, 0.1071E+00)( -0.6523E-02, -0.4617E-01)( 0.4578E+01, 0.1066E+01)( ( 0.5354E+00, 0.1318E+00)( 0.4976E+00, 0.3098E+00)( 0.1133E+01, 0.4436E+00)( 0.1436E+01, 0.2713E+00)( 0.1491E+01, 0.1146E+00)( -0.8380E-04, -0.5136E-01)( 0.4558E+01, 0.1088E+01)( ( 0.5690E+00, 0.1318E+00)( 0.4962E+00, 0.3079E+00)( 0.1120E+01, 0.4444E+00)( 0.1432E+01, 0.2810E+00)( 0.1496E+01, 0.1200E+00)( 0.6929E-02, -0.5418E-01)( 0.4551E+01, 0.1099E+01)( ( 0.5976E+00, 0.1318E+00)( 0.4972E+00, 0.3066E+00)( 0.1112E+01, 0.4431E+00)( 0.1429E+01, 0.2861E+00)( 0.1500E+01, 0.1235E+00)( 0.1337E-01, -0.5505E-01)( 0.4552E+01, 0.1104E+01)( ( 0.6209E+00, 0.1318E+00)( 0.4998E+00, 0.3056E+00)( 0.1108E+01, 0.4405E+00)( 0.1428E+01, 0.2887E+00)( 0.1504E+01, 0.1257E+00)( 0.1863E-01, -0.5467E-01)( 0.4559E+01, 0.1106E+01)( ( 0.6389E+00, 0.1318E+00)( 0.5033E+00, 0.3050E+00)( 0.1107E+01, 0.4376E+00)( 0.1429E+01, 0.2901E+00)( 0.1507E+01, 0.1270E+00)( 0.2251E-01, -0.5374E-01)( 0.4569E+01, 0.1106E+01)( ( 0.6514E+00, 0.1318E+00)( 0.5067E+00, 0.3048E+00)( 0.1107E+01, 0.4352E+00)( 0.1430E+01, 0.2909E+00)( 0.1510E+01, 0.1279E+00)( 0.2505E-01, -0.5279E-01)( 0.4578E+01, 0.1106E+01)( ( 0.6584E+00, 0.1318E+00)( 0.5089E+00, 0.3050E+00)( 0.1107E+01, 0.4337E+00)( 0.1431E+01, 0.2913E+00)( 0.1511E+01, 0.1283E+00)( 0.2640E-01, -0.5216E-01)( 0.4585E+01, 0.1106E+01)( ( 0.6635E+00, 0.1318E+00)( 0.5106E+00, 0.3051E+00)( 0.1108E+01, 0.4326E+00)( 0.1432E+01, 0.2915E+00)( 0.1513E+01, 0.1286E+00)( 0.2733E-01, -0.5166E-01)( 0.4590E+01, 0.1106E+01)( ( 0.6771E+00, 0.1318E+00)( 0.5159E+00, 0.3062E+00)( 0.1110E+01, 0.4298E+00)( 0.1434E+01, 0.2923E+00)( 0.1516E+01, 0.1295E+00)( 0.2968E-01, -0.5018E-01)( 0.4605E+01, 0.1108E+01)( ( 0.6984E+00, 0.1318E+00)( 0.5254E+00, 0.3097E+00)( 0.1116E+01, 0.4264E+00)( 0.1439E+01, 0.2937E+00)( 0.1522E+01, 0.1311E+00)( 0.3275E-01, -0.4759E-01)( 0.4635E+01, 0.1113E+01)( ( 0.7223E+00, 0.1318E+00)( 0.5370E+00, 0.3170E+00)( 0.1127E+01, 0.4252E+00)( 0.1446E+01, 0.2964E+00)( 0.1529E+01, 0.1335E+00)( 0.3532E-01, -0.4460E-01)( 0.4674E+01, 0.1127E+01)( ( 0.7425E+00, 0.1318E+00)( 0.5467E+00, 0.3260E+00)( 0.1137E+01, 0.4272E+00)( 0.1452E+01, 0.3000E+00)( 0.1535E+01, 0.1362E+00)( 0.3688E-01, -0.4230E-01)( 0.4708E+01, 0.1147E+01)( ( 0.7574E+00, 0.1318E+00)( 0.5534E+00, 0.3339E+00)( 0.1144E+01, 0.4302E+00)( 0.1457E+01, 0.3036E+00)( 0.1540E+01, 0.1386E+00)( 0.3780E-01, -0.4085E-01)( 0.4732E+01, 0.1165E+01)( ( 0.7499E+00, 0.1224E+00)( 0.5552E+00, 0.3254E+00)( 0.1142E+01, 0.4236E+00)( 0.1457E+01, 0.2985E+00)( 0.1539E+01, 0.1343E+00)( 0.3829E-01, -0.4208E-01)( 0.4732E+01, 0.1140E+01)( ( 0.7499E+00, 0.1035E+00)( 0.5664E+00, 0.3153E+00)( 0.1147E+01, 0.4119E+00)( 0.1462E+01, 0.2908E+00)( 0.1542E+01, 0.1278E+00)( 0.4034E-01, -0.4270E-01)( 0.4758E+01, 0.1103E+01)( ( 0.7499E+00, 0.8470E-01)( 0.5800E+00, 0.3034E+00)( 0.1155E+01, 0.3962E+00)( 0.1468E+01, 0.2806E+00)( 0.1546E+01, 0.1201E+00)( 0.4271E-01, -0.4237E-01)( 0.4791E+01, 0.1058E+01)( ( 0.7499E+00, 0.6588E-01)( 0.5986E+00, 0.2895E+00)( 0.1167E+01, 0.3738E+00)( 0.1475E+01, 0.2660E+00)( 0.1551E+01, 0.1104E+00)( 0.4554E-01, -0.4041E-01)( 0.4838E+01, 0.9993E+00)( ( 0.7499E+00, 0.4706E-01)( 0.6279E+00, 0.2731E+00)( 0.1191E+01, 0.3394E+00)( 0.1487E+01, 0.2429E+00)( 0.1557E+01, 0.9713E-01)( 0.4920E-01, -0.3553E-01)( 0.4911E+01, 0.9170E+00)( ( 0.7499E+00, 0.2823E-01)( 0.6828E+00, 0.2525E+00)( 0.1236E+01, 0.2814E+00)( 0.1507E+01, 0.2033E+00)( 0.1564E+01, 0.7629E-01)( 0.5459E-01, -0.2553E-01)( 0.5044E+01, 0.7880E+00)( ( 0.7499E+00, 0.9412E-02)( 0.8150E+00, 0.2160E+00)( 0.1329E+01, 0.1685E+00)( 0.1555E+01, 0.1293E+00)( 0.1572E+01, 0.3804E-01)( 0.6467E-01, -0.6840E-02)( 0.5336E+01, 0.5450E+00)( #Te52 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kk # I1 : 61 # ISPIN : 1 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( -0.3581E+00, -0.8377E-03)( -0.6440E+00, -0.9933E-03)( 0.1122E+01, -0.9613E-02)( -0.1607E+01, -0.8406E-03)( -0.1022E-01, 0.1698E-04)( -0.1498E+01, -0.1227E-01)( ( -0.1200E+01, 0.1703E-01)( -0.3581E+00, -0.4253E-02)( -0.6440E+00, -0.5044E-02)( 0.1121E+01, -0.4880E-01)( -0.1607E+01, -0.4269E-02)( -0.1022E-01, 0.8592E-04)( -0.1499E+01, -0.6228E-01)( ( -0.1200E+01, 0.3914E-01)( 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-0.2954E+00)( -0.2436E+01, -0.1478E+00)( 0.1818E-02, 0.1376E-02)( -0.3570E+01, -0.2960E+01)( ( 0.6514E+00, 0.1318E+00)( 0.1449E+00, -0.1674E+00)( -0.1755E+00, -0.2307E+01)( -0.1061E+01, -0.3025E+00)( -0.2447E+01, -0.1504E+00)( 0.1758E-02, 0.1881E-02)( -0.3537E+01, -0.2926E+01)( ( 0.6584E+00, 0.1318E+00)( 0.1420E+00, -0.1662E+00)( -0.1421E+00, -0.2282E+01)( -0.1069E+01, -0.3068E+00)( -0.2454E+01, -0.1519E+00)( 0.1732E-02, 0.2145E-02)( -0.3521E+01, -0.2905E+01)( ( 0.6635E+00, 0.1318E+00)( 0.1399E+00, -0.1654E+00)( -0.1193E+00, -0.2264E+01)( -0.1075E+01, -0.3101E+00)( -0.2458E+01, -0.1530E+00)( 0.1719E-02, 0.2328E-02)( -0.3511E+01, -0.2890E+01)( ( 0.6771E+00, 0.1318E+00)( 0.1341E+00, -0.1636E+00)( -0.6339E-01, -0.2213E+01)( -0.1093E+01, -0.3196E+00)( -0.2471E+01, -0.1562E+00)( 0.1718E-02, 0.2808E-02)( -0.3491E+01, -0.2849E+01)( ( 0.6984E+00, 0.1318E+00)( 0.1255E+00, -0.1617E+00)( 0.5987E-02, -0.2133E+01)( -0.1119E+01, -0.3366E+00)( -0.2491E+01, -0.1617E+00)( 0.1843E-02, 0.3561E-02)( -0.3477E+01, -0.2789E+01)( ( 0.7223E+00, 0.1318E+00)( 0.1165E+00, -0.1609E+00)( 0.6143E-01, -0.2051E+01)( -0.1149E+01, -0.3591E+00)( -0.2513E+01, -0.1686E+00)( 0.2162E-02, 0.4575E-02)( -0.3482E+01, -0.2735E+01)( ( 0.7425E+00, 0.1318E+00)( 0.1100E+00, -0.1611E+00)( 0.9683E-01, -0.1995E+01)( -0.1173E+01, -0.3807E+00)( -0.2533E+01, -0.1751E+00)( 0.2501E-02, 0.5714E-02)( -0.3496E+01, -0.2706E+01)( ( 0.7574E+00, 0.1318E+00)( 0.1060E+00, -0.1615E+00)( 0.1210E+00, -0.1963E+01)( -0.1189E+01, -0.3977E+00)( -0.2547E+01, -0.1802E+00)( 0.2706E-02, 0.6765E-02)( -0.3507E+01, -0.2695E+01)( ( 0.7499E+00, 0.1224E+00)( 0.1075E+00, -0.1587E+00)( 0.1291E+00, -0.1992E+01)( -0.1192E+01, -0.3785E+00)( -0.2543E+01, -0.1685E+00)( 0.3291E-02, 0.6039E-02)( -0.3495E+01, -0.2691E+01)( ( 0.7499E+00, 0.1035E+00)( 0.1056E+00, -0.1535E+00)( 0.1678E+00, -0.2007E+01)( -0.1216E+01, -0.3564E+00)( -0.2550E+01, -0.1499E+00)( 0.4737E-02, 0.5382E-02)( -0.3487E+01, -0.2661E+01)( ( 0.7499E+00, 0.8470E-01)( 0.1014E+00, -0.1479E+00)( 0.1994E+00, -0.1995E+01)( -0.1243E+01, -0.3325E+00)( -0.2557E+01, -0.1307E+00)( 0.6274E-02, 0.4089E-02)( -0.3492E+01, -0.2602E+01)( ( 0.7499E+00, 0.6588E-01)( 0.9370E-01, -0.1416E+00)( 0.2152E+00, -0.1934E+01)( -0.1275E+01, -0.3061E+00)( -0.2564E+01, -0.1104E+00)( 0.7794E-02, 0.1757E-02)( -0.3523E+01, -0.2490E+01)( ( 0.7499E+00, 0.4706E-01)( 0.7949E-01, -0.1335E+00)( 0.1983E+00, -0.1783E+01)( -0.1318E+01, -0.2751E+00)( -0.2573E+01, -0.8840E-01)( 0.8940E-02, -0.2297E-02)( -0.3604E+01, -0.2282E+01)( ( 0.7499E+00, 0.2823E-01)( 0.5274E-01, -0.1191E+00)( 0.1155E+00, -0.1456E+01)( -0.1380E+01, -0.2332E+00)( -0.2584E+01, -0.6258E-01)( 0.8363E-02, -0.9093E-02)( -0.3788E+01, -0.1880E+01)( ( 0.7499E+00, 0.9412E-02)( 0.2297E-03, -0.8110E-01)( -0.9699E-01, -0.7502E+00)( -0.1487E+01, -0.1576E+00)( -0.2599E+01, -0.2746E-01)( -0.1116E-02, -0.1879E-01)( -0.4183E+01, -0.1035E+01)( #Te52 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kk # I1 : 61 # ISPIN : 2 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( 0.3581E+00, 0.8377E-03)( 0.6440E+00, 0.9933E-03)( -0.1122E+01, 0.9613E-02)( 0.1607E+01, 0.8406E-03)( 0.1022E-01, -0.1698E-04)( 0.1498E+01, 0.1227E-01)( ( -0.1200E+01, 0.1703E-01)( 0.3581E+00, 0.4253E-02)( 0.6440E+00, 0.5044E-02)( -0.1121E+01, 0.4880E-01)( 0.1607E+01, 0.4269E-02)( 0.1022E-01, -0.8592E-04)( 0.1499E+01, 0.6228E-01)( ( -0.1200E+01, 0.3914E-01)( 0.3578E+00, 0.9763E-02)( 0.6438E+00, 0.1158E-01)( -0.1116E+01, 0.1119E+00)( 0.1607E+01, 0.9806E-02)( 0.1020E-01, -0.1943E-03)( 0.1503E+01, 0.1429E+00)( ( -0.1200E+01, 0.6588E-01)( 0.3573E+00, 0.1638E-01)( 0.6436E+00, 0.1945E-01)( -0.1106E+01, 0.1875E+00)( 0.1607E+01, 0.1648E-01)( 0.1017E-01, -0.3161E-03)( 0.1512E+01, 0.2395E+00)( ( -0.1200E+01, 0.9262E-01)( 0.3565E+00, 0.2293E-01)( 0.6431E+00, 0.2727E-01)( -0.1092E+01, 0.2618E+00)( 0.1607E+01, 0.2313E-01)( 0.1014E-01, -0.4255E-03)( 0.1525E+01, 0.3347E+00)( ( -0.1200E+01, 0.1147E+00)( 0.3556E+00, 0.2828E-01)( 0.6426E+00, 0.3370E-01)( -0.1077E+01, 0.3219E+00)( 0.1607E+01, 0.2861E-01)( 0.1010E-01, -0.5066E-03)( 0.1539E+01, 0.4120E+00)( ( -0.1200E+01, 0.1284E+00)( 0.3549E+00, 0.3155E-01)( 0.6422E+00, 0.3765E-01)( -0.1066E+01, 0.3583E+00)( 0.1607E+01, 0.3199E-01)( 0.1008E-01, -0.5530E-03)( 0.1548E+01, 0.4590E+00)( ( -0.1198E+01, 0.1318E+00)( 0.3551E+00, 0.3243E-01)( 0.6426E+00, 0.3866E-01)( -0.1058E+01, 0.3658E+00)( 0.1607E+01, 0.3284E-01)( 0.1007E-01, -0.5616E-03)( 0.1556E+01, 0.4691E+00)( ( -0.1191E+01, 0.1318E+00)( 0.3568E+00, 0.3280E-01)( 0.6446E+00, 0.3888E-01)( -0.1040E+01, 0.3598E+00)( 0.1609E+01, 0.3292E-01)( 0.1005E-01, -0.5516E-03)( 0.1580E+01, 0.4639E+00)( ( -0.1179E+01, 0.1318E+00)( 0.3599E+00, 0.3347E-01)( 0.6483E+00, 0.3927E-01)( -0.1008E+01, 0.3496E+00)( 0.1612E+01, 0.3308E-01)( 0.1001E-01, -0.5350E-03)( 0.1622E+01, 0.4549E+00)( ( -0.1161E+01, 0.1318E+00)( 0.3644E+00, 0.3449E-01)( 0.6536E+00, 0.3985E-01)( -0.9639E+00, 0.3357E+00)( 0.1616E+01, 0.3332E-01)( 0.9948E-02, -0.5141E-03)( 0.1680E+01, 0.4429E+00)( ( -0.1138E+01, 0.1318E+00)( 0.3704E+00, 0.3590E-01)( 0.6606E+00, 0.4065E-01)( -0.9087E+00, 0.3190E+00)( 0.1622E+01, 0.3365E-01)( 0.9871E-02, -0.4912E-03)( 0.1754E+01, 0.4287E+00)( ( -0.1109E+01, 0.1318E+00)( 0.3781E+00, 0.3776E-01)( 0.6694E+00, 0.4169E-01)( -0.8446E+00, 0.3005E+00)( 0.1630E+01, 0.3406E-01)( 0.9778E-02, -0.4684E-03)( 0.1842E+01, 0.4135E+00)( ( -0.1075E+01, 0.1318E+00)( 0.3877E+00, 0.4018E-01)( 0.6801E+00, 0.4300E-01)( -0.7736E+00, 0.2809E+00)( 0.1638E+01, 0.3458E-01)( 0.9670E-02, -0.4475E-03)( 0.1942E+01, 0.3982E+00)( ( -0.1037E+01, 0.1318E+00)( 0.3994E+00, 0.4327E-01)( 0.6927E+00, 0.4463E-01)( -0.6976E+00, 0.2610E+00)( 0.1648E+01, 0.3520E-01)( 0.9550E-02, -0.4294E-03)( 0.2053E+01, 0.3837E+00)( ( -0.9938E+00, 0.1318E+00)( 0.4136E+00, 0.4723E-01)( 0.7075E+00, 0.4661E-01)( -0.6184E+00, 0.2416E+00)( 0.1660E+01, 0.3592E-01)( 0.9418E-02, -0.4147E-03)( 0.2172E+01, 0.3710E+00)( ( -0.9464E+00, 0.1318E+00)( 0.4307E+00, 0.5230E-01)( 0.7244E+00, 0.4901E-01)( -0.5375E+00, 0.2231E+00)( 0.1673E+01, 0.3676E-01)( 0.9276E-02, -0.4040E-03)( 0.2300E+01, 0.3608E+00)( ( -0.8949E+00, 0.1318E+00)( 0.4513E+00, 0.5886E-01)( 0.7439E+00, 0.5191E-01)( -0.4561E+00, 0.2059E+00)( 0.1688E+01, 0.3773E-01)( 0.9125E-02, -0.3977E-03)( 0.2436E+01, 0.3540E+00)( ( -0.8397E+00, 0.1318E+00)( 0.4762E+00, 0.6747E-01)( 0.7660E+00, 0.5542E-01)( -0.3752E+00, 0.1901E+00)( 0.1704E+01, 0.3882E-01)( 0.8964E-02, -0.3971E-03)( 0.2579E+01, 0.3515E+00)( ( -0.7810E+00, 0.1318E+00)( 0.5064E+00, 0.7899E-01)( 0.7911E+00, 0.5966E-01)( -0.2956E+00, 0.1760E+00)( 0.1721E+01, 0.4006E-01)( 0.8793E-02, -0.4039E-03)( 0.2732E+01, 0.3543E+00)( ( -0.7193E+00, 0.1318E+00)( 0.5436E+00, 0.9478E-01)( 0.8197E+00, 0.6483E-01)( -0.2178E+00, 0.1635E+00)( 0.1740E+01, 0.4144E-01)( 0.8609E-02, -0.4218E-03)( 0.2894E+01, 0.3641E+00)( ( -0.6548E+00, 0.1318E+00)( 0.5897E+00, 0.1171E+00)( 0.8521E+00, 0.7119E-01)( -0.1420E+00, 0.1526E+00)( 0.1761E+01, 0.4300E-01)( 0.8411E-02, -0.4569E-03)( 0.3069E+01, 0.3835E+00)( ( -0.5880E+00, 0.1318E+00)( 0.6478E+00, 0.1501E+00)( 0.8891E+00, 0.7912E-01)( -0.6836E-01, 0.1434E+00)( 0.1783E+01, 0.4474E-01)( 0.8192E-02, -0.5216E-03)( 0.3259E+01, 0.4168E+00)( ( -0.5194E+00, 0.1318E+00)( 0.7215E+00, 0.2011E+00)( 0.9313E+00, 0.8920E-01)( 0.3137E-02, 0.1357E+00)( 0.1806E+01, 0.4669E-01)( 0.7946E-02, -0.6397E-03)( 0.3470E+01, 0.4721E+00)( ( -0.4492E+00, 0.1318E+00)( 0.8150E+00, 0.2853E+00)( 0.9797E+00, 0.1024E+00)( 0.7261E-01, 0.1296E+00)( 0.1832E+01, 0.4890E-01)( 0.7671E-02, -0.8620E-03)( 0.3707E+01, 0.5653E+00)( ( -0.3779E+00, 0.1318E+00)( 0.9263E+00, 0.4337E+00)( 0.1035E+01, 0.1203E+00)( 0.1402E+00, 0.1252E+00)( 0.1859E+01, 0.5143E-01)( 0.7399E-02, -0.1297E-02)( 0.3968E+01, 0.7293E+00)( ( -0.3060E+00, 0.1318E+00)( 0.1019E+01, 0.7039E+00)( 0.1098E+01, 0.1457E+00)( 0.2062E+00, 0.1226E+00)( 0.1887E+01, 0.5442E-01)( 0.7339E-02, -0.2120E-02)( 0.4218E+01, 0.1024E+01)( ( -0.2339E+00, 0.1318E+00)( 0.9491E+00, 0.1130E+01)( 0.1167E+01, 0.1811E+00)( 0.2704E+00, 0.1222E+00)( 0.1917E+01, 0.5794E-01)( 0.8119E-02, -0.3209E-02)( 0.4311E+01, 0.1488E+01)( ( -0.1620E+00, 0.1318E+00)( 0.5255E+00, 0.1518E+01)( 0.1238E+01, 0.2239E+00)( 0.3325E+00, 0.1240E+00)( 0.1947E+01, 0.6177E-01)( 0.9918E-02, -0.3402E-02)( 0.4053E+01, 0.1924E+01)( ( -0.9077E-01, 0.1318E+00)( -0.9027E-01, 0.1485E+01)( 0.1319E+01, 0.2723E+00)( 0.3924E+00, 0.1274E+00)( 0.1979E+01, 0.6572E-01)( 0.1138E-01, -0.2210E-02)( 0.3612E+01, 0.1948E+01)( ( -0.2059E-01, 0.1318E+00)( -0.4025E+00, 0.1132E+01)( 0.1414E+01, 0.3400E+00)( 0.4502E+00, 0.1335E+00)( 0.2012E+01, 0.7021E-01)( 0.1191E-01, -0.5779E-03)( 0.3485E+01, 0.1675E+01)( ( 0.4808E-01, 0.1318E+00)( -0.4737E+00, 0.8730E+00)( 0.1506E+01, 0.4269E+00)( 0.5029E+00, 0.1403E+00)( 0.2045E+01, 0.7504E-01)( 0.1167E-01, 0.1161E-02)( 0.3592E+01, 0.1516E+01)( ( 0.1148E+00, 0.1318E+00)( -0.5126E+00, 0.6769E+00)( 0.1611E+01, 0.5167E+00)( 0.5541E+00, 0.1425E+00)( 0.2079E+01, 0.7896E-01)( 0.1048E-01, 0.2391E-02)( 0.3742E+01, 0.1417E+01)( ( 0.1793E+00, 0.1318E+00)( -0.4979E+00, 0.4967E+00)( 0.1757E+01, 0.6419E+00)( 0.6101E+00, 0.1443E+00)( 0.2115E+01, 0.8264E-01)( 0.9246E-02, 0.2497E-02)( 0.3994E+01, 0.1368E+01)( ( 0.2410E+00, 0.1318E+00)( -0.4372E+00, 0.3644E+00)( 0.1924E+01, 0.8552E+00)( 0.6689E+00, 0.1511E+00)( 0.2152E+01, 0.8725E-01)( 0.8921E-02, 0.2117E-02)( 0.4317E+01, 0.1460E+01)( ( 0.2997E+00, 0.1318E+00)( -0.3646E+00, 0.2855E+00)( 0.2045E+01, 0.1188E+01)( 0.7267E+00, 0.1644E+00)( 0.2189E+01, 0.9331E-01)( 0.9505E-02, 0.2353E-02)( 0.4605E+01, 0.1733E+01)( ( 0.3550E+00, 0.1318E+00)( -0.3023E+00, 0.2447E+00)( 0.2028E+01, 0.1602E+01)( 0.7797E+00, 0.1828E+00)( 0.2226E+01, 0.1007E+00)( 0.1003E-01, 0.4153E-02)( 0.4742E+01, 0.2134E+01)( ( 0.4064E+00, 0.1318E+00)( -0.2566E+00, 0.2249E+00)( 0.1844E+01, 0.1992E+01)( 0.8260E+00, 0.2032E+00)( 0.2261E+01, 0.1086E+00)( 0.8503E-02, 0.7019E-02)( 0.4683E+01, 0.2536E+01)( ( 0.4539E+00, 0.1318E+00)( -0.2261E+00, 0.2138E+00)( 0.1552E+01, 0.2271E+01)( 0.8665E+00, 0.2223E+00)( 0.2293E+01, 0.1164E+00)( 0.4639E-02, 0.8290E-02)( 0.4490E+01, 0.2831E+01)( ( 0.4969E+00, 0.1318E+00)( -0.2058E+00, 0.2045E+00)( 0.1234E+01, 0.2426E+01)( 0.9030E+00, 0.2388E+00)( 0.2324E+01, 0.1234E+00)( 0.1004E-02, 0.6887E-02)( 0.4256E+01, 0.3000E+01)( ( 0.5354E+00, 0.1318E+00)( -0.1906E+00, 0.1952E+00)( 0.9407E+00, 0.2488E+01)( 0.9370E+00, 0.2527E+00)( 0.2352E+01, 0.1296E+00)( -0.9492E-03, 0.4481E-02)( 0.4038E+01, 0.3070E+01)( ( 0.5690E+00, 0.1318E+00)( -0.1779E+00, 0.1865E+00)( 0.6915E+00, 0.2488E+01)( 0.9690E+00, 0.2648E+00)( 0.2378E+01, 0.1351E+00)( -0.1721E-02, 0.2317E-02)( 0.3859E+01, 0.3077E+01)( ( 0.5976E+00, 0.1318E+00)( -0.1669E+00, 0.1791E+00)( 0.4928E+00, 0.2453E+01)( 0.9985E+00, 0.2760E+00)( 0.2401E+01, 0.1400E+00)( -0.1929E-02, 0.6430E-03)( 0.3724E+01, 0.3048E+01)( ( 0.6209E+00, 0.1318E+00)( -0.1576E+00, 0.1736E+00)( 0.3440E+00, 0.2401E+01)( 0.1024E+01, 0.2863E+00)( 0.2421E+01, 0.1443E+00)( -0.1902E-02, -0.5635E-03)( 0.3630E+01, 0.3004E+01)( ( 0.6389E+00, 0.1318E+00)( -0.1502E+00, 0.1697E+00)( 0.2405E+00, 0.2349E+01)( 0.1045E+01, 0.2954E+00)( 0.2436E+01, 0.1478E+00)( -0.1818E-02, -0.1376E-02)( 0.3570E+01, 0.2960E+01)( ( 0.6514E+00, 0.1318E+00)( -0.1449E+00, 0.1674E+00)( 0.1755E+00, 0.2307E+01)( 0.1061E+01, 0.3025E+00)( 0.2447E+01, 0.1504E+00)( -0.1758E-02, -0.1881E-02)( 0.3537E+01, 0.2926E+01)( ( 0.6584E+00, 0.1318E+00)( -0.1420E+00, 0.1662E+00)( 0.1421E+00, 0.2282E+01)( 0.1069E+01, 0.3068E+00)( 0.2454E+01, 0.1519E+00)( -0.1732E-02, -0.2145E-02)( 0.3521E+01, 0.2905E+01)( ( 0.6635E+00, 0.1318E+00)( -0.1399E+00, 0.1654E+00)( 0.1193E+00, 0.2264E+01)( 0.1075E+01, 0.3101E+00)( 0.2458E+01, 0.1530E+00)( -0.1719E-02, -0.2328E-02)( 0.3511E+01, 0.2890E+01)( ( 0.6771E+00, 0.1318E+00)( -0.1341E+00, 0.1636E+00)( 0.6339E-01, 0.2213E+01)( 0.1093E+01, 0.3196E+00)( 0.2471E+01, 0.1562E+00)( -0.1718E-02, -0.2808E-02)( 0.3491E+01, 0.2849E+01)( ( 0.6984E+00, 0.1318E+00)( -0.1255E+00, 0.1617E+00)( -0.5987E-02, 0.2133E+01)( 0.1119E+01, 0.3366E+00)( 0.2491E+01, 0.1617E+00)( -0.1843E-02, -0.3561E-02)( 0.3477E+01, 0.2789E+01)( ( 0.7223E+00, 0.1318E+00)( -0.1165E+00, 0.1609E+00)( -0.6143E-01, 0.2051E+01)( 0.1149E+01, 0.3591E+00)( 0.2513E+01, 0.1686E+00)( -0.2162E-02, -0.4575E-02)( 0.3482E+01, 0.2735E+01)( ( 0.7425E+00, 0.1318E+00)( -0.1100E+00, 0.1611E+00)( -0.9683E-01, 0.1995E+01)( 0.1173E+01, 0.3807E+00)( 0.2533E+01, 0.1751E+00)( -0.2501E-02, -0.5714E-02)( 0.3496E+01, 0.2706E+01)( ( 0.7574E+00, 0.1318E+00)( -0.1060E+00, 0.1615E+00)( -0.1210E+00, 0.1963E+01)( 0.1189E+01, 0.3977E+00)( 0.2547E+01, 0.1802E+00)( -0.2706E-02, -0.6765E-02)( 0.3507E+01, 0.2695E+01)( ( 0.7499E+00, 0.1224E+00)( -0.1075E+00, 0.1587E+00)( -0.1291E+00, 0.1992E+01)( 0.1192E+01, 0.3785E+00)( 0.2543E+01, 0.1685E+00)( -0.3291E-02, -0.6039E-02)( 0.3495E+01, 0.2691E+01)( ( 0.7499E+00, 0.1035E+00)( -0.1056E+00, 0.1535E+00)( -0.1678E+00, 0.2007E+01)( 0.1216E+01, 0.3564E+00)( 0.2550E+01, 0.1499E+00)( -0.4737E-02, -0.5382E-02)( 0.3487E+01, 0.2661E+01)( ( 0.7499E+00, 0.8470E-01)( -0.1014E+00, 0.1479E+00)( -0.1994E+00, 0.1995E+01)( 0.1243E+01, 0.3325E+00)( 0.2557E+01, 0.1307E+00)( -0.6274E-02, -0.4089E-02)( 0.3492E+01, 0.2602E+01)( ( 0.7499E+00, 0.6588E-01)( -0.9370E-01, 0.1416E+00)( -0.2152E+00, 0.1934E+01)( 0.1275E+01, 0.3061E+00)( 0.2564E+01, 0.1104E+00)( -0.7794E-02, -0.1757E-02)( 0.3523E+01, 0.2490E+01)( ( 0.7499E+00, 0.4706E-01)( -0.7949E-01, 0.1335E+00)( -0.1983E+00, 0.1783E+01)( 0.1318E+01, 0.2751E+00)( 0.2573E+01, 0.8840E-01)( -0.8940E-02, 0.2297E-02)( 0.3604E+01, 0.2282E+01)( ( 0.7499E+00, 0.2823E-01)( -0.5274E-01, 0.1191E+00)( -0.1155E+00, 0.1456E+01)( 0.1380E+01, 0.2332E+00)( 0.2584E+01, 0.6258E-01)( -0.8363E-02, 0.9093E-02)( 0.3788E+01, 0.1880E+01)( ( 0.7499E+00, 0.9412E-02)( -0.2297E-03, 0.8110E-01)( 0.9699E-01, 0.7502E+00)( 0.1487E+01, 0.1576E+00)( 0.2599E+01, 0.2746E-01)( 0.1116E-02, 0.1879E-01)( 0.4183E+01, 0.1035E+01)( #Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kk # I1 : 62 # ISPIN : 1 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( -0.3211E+00, -0.3712E-03)( -0.7431E+00, -0.6687E-03)( -0.9710E+00, -0.6404E-03)( -0.1096E+01, -0.5253E-03)( 0.2593E-01, 0.2296E-03)( -0.3105E+01, -0.1976E-02)( ( -0.1200E+01, 0.1703E-01)( -0.3211E+00, -0.1884E-02)( -0.7431E+00, -0.3393E-02)( -0.9710E+00, -0.3248E-02)( -0.1096E+01, -0.2664E-02)( 0.2596E-01, 0.1162E-02)( -0.3105E+01, -0.1003E-01)( ( -0.1200E+01, 0.3914E-01)( -0.3211E+00, -0.4315E-02)( -0.7432E+00, -0.7763E-02)( -0.9711E+00, -0.7426E-02)( -0.1096E+01, -0.6087E-02)( 0.2612E-01, 0.2634E-02)( -0.3106E+01, -0.2296E-01)( ( -0.1200E+01, 0.6588E-01)( -0.3211E+00, -0.7212E-02)( -0.7433E+00, -0.1294E-01)( -0.9714E+00, -0.1236E-01)( -0.1097E+01, -0.1012E-01)( 0.2641E-01, 0.4303E-02)( -0.3106E+01, -0.3833E-01)( ( -0.1200E+01, 0.9262E-01)( -0.3210E+00, -0.1005E-01)( -0.7434E+00, -0.1798E-01)( -0.9716E+00, -0.1713E-01)( -0.1097E+01, -0.1401E-01)( 0.2678E-01, 0.5821E-02)( -0.3106E+01, -0.5334E-01)( ( -0.1200E+01, 0.1147E+00)( -0.3209E+00, -0.1234E-01)( -0.7434E+00, -0.2204E-01)( -0.9718E+00, -0.2095E-01)( -0.1097E+01, -0.1711E-01)( 0.2708E-01, 0.6962E-02)( -0.3106E+01, -0.6548E-01)( ( -0.1200E+01, 0.1284E+00)( -0.3208E+00, -0.1374E-01)( -0.7434E+00, -0.2450E-01)( -0.9719E+00, -0.2327E-01)( -0.1097E+01, -0.1899E-01)( 0.2726E-01, 0.7619E-02)( -0.3106E+01, -0.7287E-01)( ( -0.1198E+01, 0.1318E+00)( -0.3210E+00, -0.1409E-01)( -0.7436E+00, -0.2510E-01)( -0.9722E+00, -0.2382E-01)( -0.1098E+01, -0.1943E-01)( 0.2738E-01, 0.7755E-02)( -0.3107E+01, -0.7469E-01)( ( -0.1191E+01, 0.1318E+00)( -0.3217E+00, -0.1415E-01)( -0.7449E+00, -0.2514E-01)( -0.9734E+00, -0.2379E-01)( -0.1099E+01, -0.1936E-01)( 0.2771E-01, 0.7673E-02)( -0.3111E+01, -0.7476E-01)( ( -0.1179E+01, 0.1318E+00)( -0.3230E+00, -0.1426E-01)( -0.7471E+00, -0.2521E-01)( -0.9755E+00, -0.2375E-01)( -0.1100E+01, -0.1926E-01)( 0.2830E-01, 0.7546E-02)( -0.3118E+01, -0.7494E-01)( ( -0.1161E+01, 0.1318E+00)( -0.3248E+00, -0.1444E-01)( -0.7504E+00, -0.2537E-01)( -0.9786E+00, -0.2374E-01)( -0.1103E+01, -0.1916E-01)( 0.2916E-01, 0.7402E-02)( -0.3127E+01, -0.7530E-01)( ( -0.1138E+01, 0.1318E+00)( -0.3273E+00, -0.1471E-01)( -0.7548E+00, -0.2563E-01)( -0.9826E+00, -0.2378E-01)( -0.1106E+01, -0.1907E-01)( 0.3030E-01, 0.7275E-02)( -0.3140E+01, -0.7592E-01)( ( -0.1109E+01, 0.1318E+00)( -0.3305E+00, -0.1508E-01)( -0.7602E+00, -0.2603E-01)( -0.9876E+00, -0.2393E-01)( -0.1110E+01, -0.1904E-01)( 0.3171E-01, 0.7200E-02)( -0.3157E+01, -0.7688E-01)( ( -0.1075E+01, 0.1318E+00)( -0.3343E+00, -0.1558E-01)( -0.7668E+00, -0.2662E-01)( -0.9936E+00, -0.2419E-01)( -0.1115E+01, -0.1908E-01)( 0.3340E-01, 0.7205E-02)( -0.3176E+01, -0.7826E-01)( ( -0.1037E+01, 0.1318E+00)( -0.3388E+00, -0.1623E-01)( -0.7745E+00, -0.2742E-01)( -0.1001E+01, -0.2459E-01)( -0.1120E+01, -0.1920E-01)( 0.3538E-01, 0.7315E-02)( -0.3199E+01, -0.8013E-01)( ( -0.9938E+00, 0.1318E+00)( -0.3441E+00, -0.1707E-01)( -0.7834E+00, -0.2846E-01)( -0.1009E+01, -0.2517E-01)( -0.1126E+01, -0.1942E-01)( 0.3768E-01, 0.7555E-02)( -0.3225E+01, -0.8257E-01)( ( -0.9464E+00, 0.1318E+00)( -0.3503E+00, -0.1814E-01)( -0.7937E+00, -0.2981E-01)( -0.1018E+01, -0.2592E-01)( -0.1133E+01, -0.1975E-01)( 0.4033E-01, 0.7952E-02)( -0.3255E+01, -0.8566E-01)( ( -0.8949E+00, 0.1318E+00)( -0.3575E+00, -0.1948E-01)( -0.8055E+00, -0.3150E-01)( -0.1028E+01, -0.2689E-01)( -0.1141E+01, -0.2018E-01)( 0.4339E-01, 0.8542E-02)( -0.3288E+01, -0.8951E-01)( ( -0.8397E+00, 0.1318E+00)( -0.3657E+00, -0.2120E-01)( -0.8188E+00, -0.3364E-01)( -0.1039E+01, -0.2810E-01)( -0.1150E+01, -0.2074E-01)( 0.4695E-01, 0.9380E-02)( -0.3326E+01, -0.9430E-01)( ( -0.7810E+00, 0.1318E+00)( -0.3753E+00, -0.2341E-01)( -0.8340E+00, -0.3635E-01)( -0.1052E+01, -0.2961E-01)( -0.1159E+01, -0.2144E-01)( 0.5112E-01, 0.1055E-01)( -0.3369E+01, -0.1003E+00)( ( -0.7193E+00, 0.1318E+00)( -0.3864E+00, -0.2632E-01)( -0.8513E+00, -0.3982E-01)( -0.1066E+01, -0.3150E-01)( -0.1169E+01, -0.2230E-01)( 0.5607E-01, 0.1218E-01)( -0.3416E+01, -0.1078E+00)( ( -0.6548E+00, 0.1318E+00)( -0.3993E+00, -0.3026E-01)( -0.8710E+00, -0.4437E-01)( -0.1082E+01, -0.3388E-01)( -0.1180E+01, -0.2336E-01)( 0.6201E-01, 0.1450E-01)( -0.3470E+01, -0.1174E+00)( ( -0.5880E+00, 0.1318E+00)( -0.4146E+00, -0.3583E-01)( -0.8937E+00, -0.5052E-01)( -0.1099E+01, -0.3696E-01)( -0.1192E+01, -0.2471E-01)( 0.6926E-01, 0.1790E-01)( -0.3530E+01, -0.1301E+00)( ( -0.5194E+00, 0.1318E+00)( -0.4328E+00, -0.4413E-01)( -0.9200E+00, -0.5921E-01)( -0.1118E+01, -0.4109E-01)( -0.1205E+01, -0.2645E-01)( 0.7823E-01, 0.2308E-01)( -0.3598E+01, -0.1478E+00)( ( -0.4492E+00, 0.1318E+00)( -0.4542E+00, -0.5740E-01)( -0.9506E+00, -0.7221E-01)( -0.1140E+01, -0.4691E-01)( -0.1219E+01, -0.2882E-01)( 0.8933E-01, 0.3146E-01)( -0.3675E+01, -0.1739E+00)( ( -0.3779E+00, 0.1318E+00)( -0.4781E+00, -0.8025E-01)( -0.9861E+00, -0.9313E-01)( -0.1165E+01, -0.5568E-01)( -0.1234E+01, -0.3228E-01)( 0.1025E+00, 0.4594E-01)( -0.3761E+01, -0.2154E+00)( ( -0.3060E+00, 0.1318E+00)( -0.4968E+00, -0.1201E+00)( -0.1024E+01, -0.1291E+00)( -0.1191E+01, -0.6975E-01)( -0.1250E+01, -0.3769E-01)( 0.1146E+00, 0.7189E-01)( -0.3847E+01, -0.2847E+00)( ( -0.2339E+00, 0.1318E+00)( -0.4867E+00, -0.1724E+00)( -0.1050E+01, -0.1887E+00)( -0.1215E+01, -0.9155E-01)( -0.1265E+01, -0.4573E-01)( 0.1126E+00, 0.1126E+00)( -0.3904E+01, -0.3858E+00)( ( -0.1620E+00, 0.1318E+00)( -0.4433E+00, -0.1955E+00)( -0.1033E+01, -0.2572E+00)( -0.1229E+01, -0.1174E+00)( -0.1277E+01, -0.5431E-01)( 0.7944E-01, 0.1508E+00)( -0.3903E+01, -0.4736E+00)( ( -0.9077E-01, 0.1318E+00)( -0.4163E+00, -0.1746E+00)( -0.9825E+00, -0.2774E+00)( -0.1235E+01, -0.1357E+00)( -0.1286E+01, -0.5855E-01)( 0.3044E-01, 0.1531E+00)( -0.3890E+01, -0.4932E+00)( ( -0.2059E-01, 0.1318E+00)( -0.4275E+00, -0.1511E+00)( -0.9681E+00, 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0.1505E+00)( -0.4543E+01, -0.1136E+01)( ( 0.7499E+00, 0.4706E-01)( -0.4672E+00, -0.2443E+00)( -0.1077E+01, -0.4659E+00)( -0.1474E+01, -0.3185E+00)( -0.1522E+01, -0.1511E+00)( -0.1027E+00, 0.1366E+00)( -0.4642E+01, -0.1043E+01)( ( 0.7499E+00, 0.2823E-01)( -0.4964E+00, -0.1955E+00)( -0.1155E+01, -0.4100E+00)( -0.1523E+01, -0.2557E+00)( -0.1544E+01, -0.1259E+00)( -0.9381E-01, 0.1066E+00)( -0.4813E+01, -0.8805E+00)( ( 0.7499E+00, 0.9412E-02)( -0.5425E+00, -0.9830E-01)( -0.1329E+01, -0.2793E+00)( -0.1595E+01, -0.1266E+00)( -0.1581E+01, -0.7413E-01)( -0.8134E-01, 0.4532E-01)( -0.5129E+01, -0.5329E+00)( #Vac0 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kk # I1 : 62 # ISPIN : 2 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( 0.3211E+00, 0.3712E-03)( 0.7431E+00, 0.6687E-03)( 0.9710E+00, 0.6404E-03)( 0.1096E+01, 0.5253E-03)( 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0.4493E+00, 0.2742E+00)( 0.1036E+01, 0.4953E+00)( 0.1442E+01, 0.3521E+00)( 0.1508E+01, 0.1652E+00)( 0.1071E+00, -0.1505E+00)( 0.4543E+01, 0.1136E+01)( ( 0.7499E+00, 0.4706E-01)( 0.4672E+00, 0.2443E+00)( 0.1077E+01, 0.4659E+00)( 0.1474E+01, 0.3185E+00)( 0.1522E+01, 0.1511E+00)( 0.1027E+00, -0.1366E+00)( 0.4642E+01, 0.1043E+01)( ( 0.7499E+00, 0.2823E-01)( 0.4964E+00, 0.1955E+00)( 0.1155E+01, 0.4100E+00)( 0.1523E+01, 0.2557E+00)( 0.1544E+01, 0.1259E+00)( 0.9381E-01, -0.1066E+00)( 0.4813E+01, 0.8805E+00)( ( 0.7499E+00, 0.9412E-02)( 0.5425E+00, 0.9830E-01)( 0.1329E+01, 0.2793E+00)( 0.1595E+01, 0.1266E+00)( 0.1581E+01, 0.7413E-01)( 0.8134E-01, -0.4532E-01)( 0.5129E+01, 0.5329E+00)( #Sb51 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kk # I1 : 63 # ISPIN : 1 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( -0.3259E+00, -0.6665E-03)( -0.6035E+00, -0.9432E-03)( 0.7056E+01, -0.1413E+00)( -0.1614E+01, -0.7988E-03)( -0.2707E-02, -0.4094E-05)( 0.4510E+01, -0.1437E+00)( ( -0.1200E+01, 0.1703E-01)( -0.3259E+00, -0.3384E-02)( -0.6035E+00, -0.4790E-02)( 0.6993E+01, -0.7116E+00)( -0.1614E+01, -0.4057E-02)( -0.2708E-02, -0.2071E-04)( 0.4447E+01, -0.7239E+00)( ( -0.1200E+01, 0.3914E-01)( -0.3257E+00, -0.7774E-02)( -0.6034E+00, -0.1101E-01)( 0.6726E+01, -0.1578E+01)( -0.1613E+01, -0.9325E-02)( -0.2711E-02, -0.4675E-04)( 0.4181E+01, -0.1606E+01)( ( -0.1200E+01, 0.6588E-01)( -0.3253E+00, -0.1306E-01)( -0.6030E+00, -0.1851E-01)( 0.6189E+01, -0.2461E+01)( -0.1613E+01, -0.1569E-01)( -0.2717E-02, -0.7582E-04)( 0.3645E+01, -0.2508E+01)( ( -0.1200E+01, 0.9262E-01)( -0.3246E+00, -0.1831E-01)( -0.6026E+00, -0.2600E-01)( 0.5518E+01, -0.3118E+01)( -0.1613E+01, -0.2205E-01)( -0.2725E-02, -0.1015E-03)( 0.2975E+01, -0.3185E+01)( ( -0.1200E+01, 0.1147E+00)( -0.3240E+00, -0.2262E-01)( -0.6021E+00, -0.3216E-01)( 0.4929E+01, -0.3495E+01)( 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-0.2496E+01)( ( 0.6771E+00, 0.1318E+00)( 0.1930E+00, -0.3124E+00)( -0.8752E+00, -0.1654E+01)( -0.8259E+00, -0.3720E+00)( -0.2435E+01, -0.1656E+00)( 0.1113E-01, -0.6122E-02)( -0.3932E+01, -0.2510E+01)( ( 0.6984E+00, 0.1318E+00)( 0.2014E+00, -0.2993E+00)( -0.8936E+00, -0.1701E+01)( -0.8457E+00, -0.3742E+00)( -0.2454E+01, -0.1701E+00)( 0.1203E-01, -0.4668E-02)( -0.3980E+01, -0.2549E+01)( ( 0.7223E+00, 0.1318E+00)( 0.2070E+00, -0.2813E+00)( -0.8990E+00, -0.1784E+01)( -0.8716E+00, -0.3779E+00)( -0.2475E+01, -0.1760E+00)( 0.1277E-01, -0.2865E-02)( -0.4026E+01, -0.2622E+01)( ( 0.7425E+00, 0.1318E+00)( 0.2081E+00, -0.2650E+00)( -0.8803E+00, -0.1873E+01)( -0.8961E+00, -0.3831E+00)( -0.2494E+01, -0.1817E+00)( 0.1317E-01, -0.1259E-02)( -0.4049E+01, -0.2704E+01)( ( 0.7574E+00, 0.1318E+00)( 0.2070E+00, -0.2533E+00)( -0.8486E+00, -0.1945E+01)( -0.9151E+00, -0.3885E+00)( -0.2508E+01, -0.1863E+00)( 0.1335E-01, -0.5822E-04)( -0.4051E+01, -0.2773E+01)( ( 0.7499E+00, 0.1224E+00)( 0.2154E+00, -0.2583E+00)( -0.9157E+00, -0.1928E+01)( -0.9087E+00, -0.3733E+00)( -0.2504E+01, -0.1750E+00)( 0.1405E-01, -0.7804E-03)( -0.4099E+01, -0.2735E+01)( ( 0.7499E+00, 0.1035E+00)( 0.2328E+00, -0.2556E+00)( -0.1039E+01, -0.1962E+01)( -0.9146E+00, -0.3466E+00)( -0.2510E+01, -0.1567E+00)( 0.1571E-01, -0.9978E-03)( -0.4215E+01, -0.2721E+01)( ( 0.7499E+00, 0.8470E-01)( 0.2538E+00, -0.2500E+00)( -0.1210E+01, -0.1984E+01)( -0.9196E+00, -0.3162E+00)( -0.2515E+01, -0.1376E+00)( 0.1753E-01, -0.1129E-02)( -0.4373E+01, -0.2689E+01)( ( 0.7499E+00, 0.6588E-01)( 0.2794E+00, -0.2386E+00)( -0.1453E+01, -0.1984E+01)( -0.9241E+00, -0.2798E+00)( -0.2521E+01, -0.1172E+00)( 0.1954E-01, -0.1018E-02)( -0.4599E+01, -0.2620E+01)( ( 0.7499E+00, 0.4706E-01)( 0.3105E+00, -0.2155E+00)( -0.1812E+01, -0.1930E+01)( -0.9296E+00, -0.2337E+00)( -0.2528E+01, -0.9498E-01)( 0.2184E-01, -0.3852E-03)( -0.4937E+01, -0.2475E+01)( ( 0.7499E+00, 0.2823E-01)( 0.3465E+00, -0.1693E+00)( -0.2365E+01, -0.1742E+01)( -0.9387E+00, -0.1707E+00)( -0.2537E+01, -0.6902E-01)( 0.2471E-01, 0.1180E-02)( -0.5469E+01, -0.2150E+01)( ( 0.7499E+00, 0.9412E-02)( 0.3806E+00, -0.7787E-01)( -0.3252E+01, -0.1152E+01)( -0.9565E+00, -0.7571E-01)( -0.2552E+01, -0.3404E-01)( 0.2944E-01, 0.3582E-02)( -0.6351E+01, -0.1336E+01)( #Sb51 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kk # I1 : 63 # ISPIN : 2 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( 0.3259E+00, 0.6665E-03)( 0.6035E+00, 0.9432E-03)( -0.7056E+01, 0.1413E+00)( 0.1614E+01, 0.7988E-03)( 0.2707E-02, 0.4094E-05)( -0.4510E+01, 0.1437E+00)( ( -0.1200E+01, 0.1703E-01)( 0.3259E+00, 0.3384E-02)( 0.6035E+00, 0.4790E-02)( -0.6993E+01, 0.7116E+00)( 0.1614E+01, 0.4057E-02)( 0.2708E-02, 0.2071E-04)( -0.4447E+01, 0.7239E+00)( ( -0.1200E+01, 0.3914E-01)( 0.3257E+00, 0.7774E-02)( 0.6034E+00, 0.1101E-01)( -0.6726E+01, 0.1578E+01)( 0.1613E+01, 0.9325E-02)( 0.2711E-02, 0.4675E-04)( -0.4181E+01, 0.1606E+01)( ( -0.1200E+01, 0.6588E-01)( 0.3253E+00, 0.1306E-01)( 0.6030E+00, 0.1851E-01)( -0.6189E+01, 0.2461E+01)( 0.1613E+01, 0.1569E-01)( 0.2717E-02, 0.7582E-04)( -0.3645E+01, 0.2508E+01)( ( -0.1200E+01, 0.9262E-01)( 0.3246E+00, 0.1831E-01)( 0.6026E+00, 0.2600E-01)( -0.5518E+01, 0.3118E+01)( 0.1613E+01, 0.2205E-01)( 0.2725E-02, 0.1015E-03)( -0.2975E+01, 0.3185E+01)( ( -0.1200E+01, 0.1147E+00)( 0.3240E+00, 0.2262E-01)( 0.6021E+00, 0.3216E-01)( -0.4929E+01, 0.3495E+01)( 0.1613E+01, 0.2730E-01)( 0.2732E-02, 0.1202E-03)( -0.2388E+01, 0.3577E+01)( ( -0.1200E+01, 0.1284E+00)( 0.3235E+00, 0.2527E-01)( 0.6017E+00, 0.3597E-01)( -0.4570E+01, 0.3661E+01)( 0.1613E+01, 0.3055E-01)( 0.2735E-02, 0.1308E-03)( -0.2029E+01, 0.3753E+01)( ( -0.1198E+01, 0.1318E+00)( 0.3237E+00, 0.2598E-01)( 0.6021E+00, 0.3695E-01)( -0.4467E+01, 0.3653E+01)( 0.1613E+01, 0.3137E-01)( 0.2738E-02, 0.1328E-03)( -0.1926E+01, 0.3748E+01)( ( -0.1191E+01, 0.1318E+00)( 0.3250E+00, 0.2625E-01)( 0.6040E+00, 0.3715E-01)( -0.4397E+01, 0.3481E+01)( 0.1615E+01, 0.3147E-01)( 0.2743E-02, 0.1312E-03)( -0.1850E+01, 0.3576E+01)( ( -0.1179E+01, 0.1318E+00)( 0.3275E+00, 0.2674E-01)( 0.6075E+00, 0.3753E-01)( -0.4266E+01, 0.3198E+01)( 0.1618E+01, 0.3165E-01)( 0.2752E-02, 0.1286E-03)( -0.1710E+01, 0.3294E+01)( ( -0.1161E+01, 0.1318E+00)( 0.3311E+00, 0.2749E-01)( 0.6126E+00, 0.3808E-01)( -0.4071E+01, 0.2842E+01)( 0.1622E+01, 0.3192E-01)( 0.2766E-02, 0.1258E-03)( -0.1503E+01, 0.2940E+01)( ( -0.1138E+01, 0.1318E+00)( 0.3359E+00, 0.2850E-01)( 0.6194E+00, 0.3883E-01)( -0.3818E+01, 0.2455E+01)( 0.1628E+01, 0.3228E-01)( 0.2785E-02, 0.1234E-03)( -0.1232E+01, 0.2555E+01)( ( -0.1109E+01, 0.1318E+00)( 0.3421E+00, 0.2983E-01)( 0.6278E+00, 0.3979E-01)( -0.3519E+01, 0.2074E+01)( 0.1635E+01, 0.3272E-01)( 0.2808E-02, 0.1220E-03)( -0.9118E+00, 0.2177E+01)( ( -0.1075E+01, 0.1318E+00)( 0.3497E+00, 0.3153E-01)( 0.6380E+00, 0.4099E-01)( -0.3192E+01, 0.1725E+01)( 0.1643E+01, 0.3325E-01)( 0.2836E-02, 0.1222E-03)( -0.5587E+00, 0.1831E+01)( ( -0.1037E+01, 0.1318E+00)( 0.3590E+00, 0.3367E-01)( 0.6501E+00, 0.4246E-01)( -0.2856E+01, 0.1421E+01)( 0.1653E+01, 0.3389E-01)( 0.2870E-02, 0.1243E-03)( -0.1911E+00, 0.1532E+01)( ( -0.9938E+00, 0.1318E+00)( 0.3700E+00, 0.3638E-01)( 0.6641E+00, 0.4425E-01)( -0.2525E+01, 0.1166E+01)( 0.1664E+01, 0.3463E-01)( 0.2909E-02, 0.1285E-03)( 0.1759E+00, 0.1282E+01)( ( -0.9464E+00, 0.1318E+00)( 0.3833E+00, 0.3978E-01)( 0.6802E+00, 0.4641E-01)( -0.2211E+01, 0.9573E+00)( 0.1677E+01, 0.3548E-01)( 0.2955E-02, 0.1351E-03)( 0.5323E+00, 0.1079E+01)( ( -0.8949E+00, 0.1318E+00)( 0.3990E+00, 0.4411E-01)( 0.6986E+00, 0.4902E-01)( -0.1919E+01, 0.7888E+00)( 0.1691E+01, 0.3644E-01)( 0.3007E-02, 0.1442E-03)( 0.8725E+00, 0.9185E+00)( ( -0.8397E+00, 0.1318E+00)( 0.4177E+00, 0.4967E-01)( 0.7194E+00, 0.5217E-01)( -0.1652E+01, 0.6541E+00)( 0.1706E+01, 0.3754E-01)( 0.3069E-02, 0.1561E-03)( 0.1195E+01, 0.7936E+00)( ( -0.7810E+00, 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0.6596E-02)( 0.4089E+01, 0.1737E+01)( ( 0.3550E+00, 0.1318E+00)( -0.3329E+00, 0.3695E+00)( 0.1785E+01, 0.1301E+01)( 0.5653E+00, 0.2235E+00)( 0.2213E+01, 0.1045E+00)( 0.4591E-02, 0.8872E-02)( 0.4235E+01, 0.2008E+01)( ( 0.4064E+00, 0.1318E+00)( -0.2664E+00, 0.3298E+00)( 0.1618E+01, 0.1576E+01)( 0.6209E+00, 0.2493E+00)( 0.2246E+01, 0.1149E+00)( 0.2376E-02, 0.1050E-01)( 0.4221E+01, 0.2281E+01)( ( 0.4539E+00, 0.1318E+00)( -0.2197E+00, 0.3139E+00)( 0.1385E+01, 0.1740E+01)( 0.6670E+00, 0.2756E+00)( 0.2276E+01, 0.1247E+00)( -0.1010E-03, 0.1091E-01)( 0.4109E+01, 0.2465E+01)( ( 0.4969E+00, 0.1318E+00)( -0.1886E+00, 0.3097E+00)( 0.1162E+01, 0.1792E+01)( 0.7045E+00, 0.3009E+00)( 0.2304E+01, 0.1333E+00)( -0.2100E-02, 0.1065E-01)( 0.3979E+01, 0.2547E+01)( ( 0.5354E+00, 0.1318E+00)( -0.1697E+00, 0.3123E+00)( 0.9932E+00, 0.1771E+01)( 0.7338E+00, 0.3237E+00)( 0.2329E+01, 0.1404E+00)( -0.3719E-02, 0.1030E-01)( 0.3882E+01, 0.2558E+01)( ( 0.5690E+00, 0.1318E+00)( -0.1614E+00, 0.3181E+00)( 0.8923E+00, 0.1720E+01)( 0.7558E+00, 0.3420E+00)( 0.2352E+01, 0.1463E+00)( -0.5252E-02, 0.9954E-02)( 0.3833E+01, 0.2536E+01)( ( 0.5976E+00, 0.1318E+00)( -0.1619E+00, 0.3235E+00)( 0.8471E+00, 0.1672E+01)( 0.7727E+00, 0.3547E+00)( 0.2372E+01, 0.1512E+00)( -0.6742E-02, 0.9476E-02)( 0.3823E+01, 0.2510E+01)( ( 0.6209E+00, 0.1318E+00)( -0.1677E+00, 0.3258E+00)( 0.8365E+00, 0.1642E+01)( 0.7863E+00, 0.3625E+00)( 0.2390E+01, 0.1552E+00)( -0.8064E-02, 0.8847E-02)( 0.3837E+01, 0.2494E+01)( ( 0.6389E+00, 0.1318E+00)( -0.1749E+00, 0.3249E+00)( 0.8418E+00, 0.1630E+01)( 0.7974E+00, 0.3668E+00)( 0.2404E+01, 0.1584E+00)( -0.9100E-02, 0.8170E-02)( 0.3859E+01, 0.2488E+01)( ( 0.6514E+00, 0.1318E+00)( -0.1807E+00, 0.3225E+00)( 0.8505E+00, 0.1630E+01)( 0.8059E+00, 0.3690E+00)( 0.2414E+01, 0.1606E+00)( -0.9805E-02, 0.7589E-02)( 0.3880E+01, 0.2489E+01)( ( 0.6584E+00, 0.1318E+00)( -0.1841E+00, 0.3204E+00)( 0.8567E+00, 0.1633E+01)( 0.8109E+00, 0.3700E+00)( 0.2420E+01, 0.1619E+00)( -0.1018E-01, 0.7226E-02)( 0.3893E+01, 0.2492E+01)( ( 0.6635E+00, 0.1318E+00)( -0.1866E+00, 0.3186E+00)( 0.8615E+00, 0.1636E+01)( 0.8147E+00, 0.3706E+00)( 0.2424E+01, 0.1629E+00)( -0.1045E-01, 0.6947E-02)( 0.3903E+01, 0.2496E+01)( ( 0.6771E+00, 0.1318E+00)( -0.1930E+00, 0.3124E+00)( 0.8752E+00, 0.1654E+01)( 0.8259E+00, 0.3720E+00)( 0.2435E+01, 0.1656E+00)( -0.1113E-01, 0.6122E-02)( 0.3932E+01, 0.2510E+01)( ( 0.6984E+00, 0.1318E+00)( -0.2014E+00, 0.2993E+00)( 0.8936E+00, 0.1701E+01)( 0.8457E+00, 0.3742E+00)( 0.2454E+01, 0.1701E+00)( -0.1203E-01, 0.4668E-02)( 0.3980E+01, 0.2549E+01)( ( 0.7223E+00, 0.1318E+00)( -0.2070E+00, 0.2813E+00)( 0.8990E+00, 0.1784E+01)( 0.8716E+00, 0.3779E+00)( 0.2475E+01, 0.1760E+00)( -0.1277E-01, 0.2865E-02)( 0.4026E+01, 0.2622E+01)( ( 0.7425E+00, 0.1318E+00)( -0.2081E+00, 0.2650E+00)( 0.8803E+00, 0.1873E+01)( 0.8961E+00, 0.3831E+00)( 0.2494E+01, 0.1817E+00)( -0.1317E-01, 0.1259E-02)( 0.4049E+01, 0.2704E+01)( ( 0.7574E+00, 0.1318E+00)( -0.2070E+00, 0.2533E+00)( 0.8486E+00, 0.1945E+01)( 0.9151E+00, 0.3885E+00)( 0.2508E+01, 0.1863E+00)( -0.1335E-01, 0.5822E-04)( 0.4051E+01, 0.2773E+01)( ( 0.7499E+00, 0.1224E+00)( -0.2154E+00, 0.2583E+00)( 0.9157E+00, 0.1928E+01)( 0.9087E+00, 0.3733E+00)( 0.2504E+01, 0.1750E+00)( -0.1405E-01, 0.7804E-03)( 0.4099E+01, 0.2735E+01)( ( 0.7499E+00, 0.1035E+00)( -0.2328E+00, 0.2556E+00)( 0.1039E+01, 0.1962E+01)( 0.9146E+00, 0.3466E+00)( 0.2510E+01, 0.1567E+00)( -0.1571E-01, 0.9978E-03)( 0.4215E+01, 0.2721E+01)( ( 0.7499E+00, 0.8470E-01)( -0.2538E+00, 0.2500E+00)( 0.1210E+01, 0.1984E+01)( 0.9196E+00, 0.3162E+00)( 0.2515E+01, 0.1376E+00)( -0.1753E-01, 0.1129E-02)( 0.4373E+01, 0.2689E+01)( ( 0.7499E+00, 0.6588E-01)( -0.2794E+00, 0.2386E+00)( 0.1453E+01, 0.1984E+01)( 0.9241E+00, 0.2798E+00)( 0.2521E+01, 0.1172E+00)( -0.1954E-01, 0.1018E-02)( 0.4599E+01, 0.2620E+01)( ( 0.7499E+00, 0.4706E-01)( -0.3105E+00, 0.2155E+00)( 0.1812E+01, 0.1930E+01)( 0.9296E+00, 0.2337E+00)( 0.2528E+01, 0.9498E-01)( -0.2184E-01, 0.3852E-03)( 0.4937E+01, 0.2475E+01)( ( 0.7499E+00, 0.2823E-01)( -0.3465E+00, 0.1693E+00)( 0.2365E+01, 0.1742E+01)( 0.9387E+00, 0.1707E+00)( 0.2537E+01, 0.6902E-01)( -0.2471E-01, -0.1180E-02)( 0.5469E+01, 0.2150E+01)( ( 0.7499E+00, 0.9412E-02)( -0.3806E+00, 0.7787E-01)( 0.3252E+01, 0.1152E+01)( 0.9565E+00, 0.7571E-01)( 0.2552E+01, 0.3404E-01)( -0.2944E-01, -0.3582E-02)( 0.6351E+01, 0.1336E+01)( #Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kk # I1 : 64 # ISPIN : 1 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( -0.3142E+00, -0.3377E-03)( -0.7301E+00, -0.6054E-03)( -0.9582E+00, -0.5770E-03)( -0.1085E+01, -0.4679E-03)( 0.7976E-02, 0.8373E-04)( -0.3080E+01, -0.1904E-02)( ( -0.1200E+01, 0.1703E-01)( -0.3142E+00, -0.1714E-02)( -0.7302E+00, -0.3072E-02)( -0.9582E+00, -0.2927E-02)( -0.1085E+01, -0.2373E-02)( 0.7990E-02, 0.4237E-03)( -0.3080E+01, -0.9662E-02)( ( -0.1200E+01, 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-0.1156E+01)( ( 0.7499E+00, 0.8470E-01)( -0.4492E+00, -0.2755E+00)( -0.1002E+01, -0.4393E+00)( -0.1366E+01, -0.3239E+00)( -0.1463E+01, -0.1441E+00)( -0.6727E-01, 0.7975E-01)( -0.4347E+01, -0.1103E+01)( ( 0.7499E+00, 0.6588E-01)( -0.4498E+00, -0.2518E+00)( -0.1006E+01, -0.4132E+00)( -0.1370E+01, -0.3045E+00)( -0.1468E+01, -0.1358E+00)( -0.7572E-01, 0.7613E-01)( -0.4370E+01, -0.1029E+01)( ( 0.7499E+00, 0.4706E-01)( -0.4524E+00, -0.2197E+00)( -0.1019E+01, -0.3715E+00)( -0.1378E+01, -0.2725E+00)( -0.1475E+01, -0.1236E+00)( -0.8597E-01, 0.6774E-01)( -0.4410E+01, -0.9195E+00)( ( 0.7499E+00, 0.2823E-01)( -0.4633E+00, -0.1727E+00)( -0.1051E+01, -0.3012E+00)( -0.1396E+01, -0.2166E+00)( -0.1486E+01, -0.1033E+00)( -0.9708E-01, 0.5139E-01)( -0.4494E+01, -0.7424E+00)( ( 0.7499E+00, 0.9412E-02)( -0.4986E+00, -0.9356E-01)( -0.1124E+01, -0.1718E+00)( -0.1439E+01, -0.1118E+00)( -0.1511E+01, -0.6188E-01)( -0.1062E+00, 0.2210E-01)( -0.4679E+01, -0.4169E+00)( #Vac0 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kk # I1 : 64 # ISPIN : 2 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( 0.3142E+00, 0.3377E-03)( 0.7301E+00, 0.6054E-03)( 0.9582E+00, 0.5770E-03)( 0.1085E+01, 0.4679E-03)( -0.7976E-02, -0.8373E-04)( 0.3080E+01, 0.1904E-02)( ( -0.1200E+01, 0.1703E-01)( 0.3142E+00, 0.1714E-02)( 0.7302E+00, 0.3072E-02)( 0.9582E+00, 0.2927E-02)( 0.1085E+01, 0.2373E-02)( -0.7990E-02, -0.4237E-03)( 0.3080E+01, 0.9662E-02)( ( -0.1200E+01, 0.3914E-01)( 0.3142E+00, 0.3926E-02)( 0.7302E+00, 0.7031E-02)( 0.9583E+00, 0.6694E-02)( 0.1085E+01, 0.5426E-02)( -0.8052E-02, -0.9585E-03)( 0.3080E+01, 0.2212E-01)( ( -0.1200E+01, 0.6588E-01)( 0.3142E+00, 0.6565E-02)( 0.7303E+00, 0.1173E-01)( 0.9585E+00, 0.1115E-01)( 0.1085E+01, 0.9032E-02)( -0.8175E-02, -0.1561E-02)( 0.3080E+01, 0.3692E-01)( ( -0.1200E+01, 0.9262E-01)( 0.3141E+00, 0.9151E-02)( 0.7303E+00, 0.1631E-01)( 0.9587E+00, 0.1548E-01)( 0.1086E+01, 0.1252E-01)( -0.8326E-02, -0.2103E-02)( 0.3081E+01, 0.5136E-01)( ( -0.1200E+01, 0.1147E+00)( 0.3140E+00, 0.1125E-01)( 0.7303E+00, 0.2001E-01)( 0.9589E+00, 0.1895E-01)( 0.1086E+01, 0.1532E-01)( -0.8453E-02, -0.2505E-02)( 0.3081E+01, 0.6303E-01)( ( -0.1200E+01, 0.1284E+00)( 0.3140E+00, 0.1253E-01)( 0.7303E+00, 0.2226E-01)( 0.9589E+00, 0.2106E-01)( 0.1086E+01, 0.1702E-01)( -0.8528E-02, -0.2735E-02)( 0.3081E+01, 0.7013E-01)( ( -0.1198E+01, 0.1318E+00)( 0.3141E+00, 0.1285E-01)( 0.7306E+00, 0.2281E-01)( 0.9592E+00, 0.2157E-01)( 0.1086E+01, 0.1742E-01)( -0.8572E-02, -0.2781E-02)( 0.3081E+01, 0.7187E-01)( ( -0.1191E+01, 0.1318E+00)( 0.3147E+00, 0.1290E-01)( 0.7317E+00, 0.2284E-01)( 0.9602E+00, 0.2155E-01)( 0.1087E+01, 0.1738E-01)( -0.8686E-02, -0.2746E-02)( 0.3085E+01, 0.7193E-01)( ( -0.1179E+01, 0.1318E+00)( 0.3159E+00, 0.1300E-01)( 0.7338E+00, 0.2292E-01)( 0.9622E+00, 0.2154E-01)( 0.1089E+01, 0.1732E-01)( -0.8891E-02, -0.2692E-02)( 0.3092E+01, 0.7208E-01)( ( -0.1161E+01, 0.1318E+00)( 0.3176E+00, 0.1316E-01)( 0.7368E+00, 0.2306E-01)( 0.9650E+00, 0.2155E-01)( 0.1091E+01, 0.1726E-01)( -0.9192E-02, -0.2630E-02)( 0.3101E+01, 0.7240E-01)( ( -0.1138E+01, 0.1318E+00)( 0.3199E+00, 0.1339E-01)( 0.7407E+00, 0.2330E-01)( 0.9687E+00, 0.2162E-01)( 0.1094E+01, 0.1722E-01)( -0.9588E-02, -0.2572E-02)( 0.3114E+01, 0.7295E-01)( ( -0.1109E+01, 0.1318E+00)( 0.3228E+00, 0.1371E-01)( 0.7457E+00, 0.2366E-01)( 0.9732E+00, 0.2177E-01)( 0.1097E+01, 0.1723E-01)( -0.1008E-01, -0.2532E-02)( 0.3129E+01, 0.7383E-01)( ( -0.1075E+01, 0.1318E+00)( 0.3263E+00, 0.1414E-01)( 0.7517E+00, 0.2417E-01)( 0.9787E+00, 0.2202E-01)( 0.1102E+01, 0.1730E-01)( -0.1067E-01, -0.2521E-02)( 0.3148E+01, 0.7510E-01)( ( -0.1037E+01, 0.1318E+00)( 0.3304E+00, 0.1469E-01)( 0.7587E+00, 0.2486E-01)( 0.9851E+00, 0.2239E-01)( 0.1107E+01, 0.1744E-01)( -0.1136E-01, -0.2546E-02)( 0.3170E+01, 0.7683E-01)( ( -0.9938E+00, 0.1318E+00)( 0.3352E+00, 0.1539E-01)( 0.7668E+00, 0.2575E-01)( 0.9924E+00, 0.2290E-01)( 0.1112E+01, 0.1766E-01)( -0.1216E-01, -0.2615E-02)( 0.3195E+01, 0.7909E-01)( ( -0.9464E+00, 0.1318E+00)( 0.3408E+00, 0.1628E-01)( 0.7761E+00, 0.2688E-01)( 0.1001E+01, 0.2355E-01)( 0.1119E+01, 0.1797E-01)( -0.1307E-01, -0.2737E-02)( 0.3223E+01, 0.8193E-01)( ( -0.8949E+00, 0.1318E+00)( 0.3472E+00, 0.1739E-01)( 0.7867E+00, 0.2828E-01)( 0.1010E+01, 0.2437E-01)( 0.1126E+01, 0.1836E-01)( -0.1413E-01, -0.2922E-02)( 0.3255E+01, 0.8547E-01)( ( -0.8397E+00, 0.1318E+00)( 0.3546E+00, 0.1878E-01)( 0.7987E+00, 0.3003E-01)( 0.1020E+01, 0.2538E-01)( 0.1134E+01, 0.1884E-01)( -0.1535E-01, -0.3185E-02)( 0.3292E+01, 0.8984E-01)( ( -0.7810E+00, 0.1318E+00)( 0.3631E+00, 0.2054E-01)( 0.8123E+00, 0.3220E-01)( 0.1032E+01, 0.2661E-01)( 0.1142E+01, 0.1943E-01)( -0.1677E-01, -0.3548E-02)( 0.3332E+01, 0.9524E-01)( ( -0.7193E+00, 0.1318E+00)( 0.3728E+00, 0.2281E-01)( 0.8276E+00, 0.3494E-01)( 0.1044E+01, 0.2812E-01)( 0.1151E+01, 0.2014E-01)( -0.1844E-01, -0.4048E-02)( 0.3377E+01, 0.1020E+00)( ( -0.6548E+00, 0.1318E+00)( 0.3841E+00, 0.2581E-01)( 0.8450E+00, 0.3845E-01)( 0.1058E+01, 0.2997E-01)( 0.1161E+01, 0.2099E-01)( -0.2043E-01, -0.4742E-02)( 0.3428E+01, 0.1105E+00)( ( -0.5880E+00, 0.1318E+00)( 0.3973E+00, 0.2994E-01)( 0.8647E+00, 0.4306E-01)( 0.1074E+01, 0.3229E-01)( 0.1172E+01, 0.2203E-01)( -0.2284E-01, -0.5726E-02)( 0.3485E+01, 0.1216E+00)( ( -0.5194E+00, 0.1318E+00)( 0.4127E+00, 0.3588E-01)( 0.8873E+00, 0.4936E-01)( 0.1091E+01, 0.3525E-01)( 0.1184E+01, 0.2330E-01)( -0.2579E-01, -0.7167E-02)( 0.3549E+01, 0.1366E+00)( ( -0.4492E+00, 0.1318E+00)( 0.4308E+00, 0.4503E-01)( 0.9134E+00, 0.5843E-01)( 0.1110E+01, 0.3920E-01)( 0.1196E+01, 0.2495E-01)( -0.2945E-01, -0.9380E-02)( 0.3621E+01, 0.1582E+00)( ( -0.3779E+00, 0.1318E+00)( 0.4514E+00, 0.6019E-01)( 0.9433E+00, 0.7241E-01)( 0.1131E+01, 0.4476E-01)( 0.1210E+01, 0.2717E-01)( -0.3399E-01, -0.1299E-01)( 0.3701E+01, 0.1915E+00)( ( -0.3060E+00, 0.1318E+00)( 0.4706E+00, 0.8609E-01)( 0.9764E+00, 0.9546E-01)( 0.1154E+01, 0.5315E-01)( 0.1224E+01, 0.3041E-01)( -0.3931E-01, -0.1926E-01)( 0.3786E+01, 0.2459E+00)( ( -0.2339E+00, 0.1318E+00)( 0.4763E+00, 0.1227E+00)( 0.1006E+01, 0.1335E+00)( 0.1179E+01, 0.6657E-01)( 0.1239E+01, 0.3529E-01)( -0.4390E-01, -0.3051E-01)( 0.3856E+01, 0.3276E+00)( ( -0.1620E+00, 0.1318E+00)( 0.4598E+00, 0.1522E+00)( 0.1017E+01, 0.1850E+00)( 0.1200E+01, 0.8675E-01)( 0.1252E+01, 0.4181E-01)( -0.4167E-01, -0.4817E-01)( 0.3887E+01, 0.4176E+00)( ( -0.9077E-01, 0.1318E+00)( 0.4368E+00, 0.1547E+00)( 0.9953E+00, 0.2232E+00)( 0.1212E+01, 0.1076E+00)( 0.1263E+01, 0.4727E-01)( -0.2434E-01, -0.6195E-01)( 0.3882E+01, 0.4708E+00)( ( -0.2059E-01, 0.1318E+00)( 0.4375E+00, 0.1389E+00)( 0.9771E+00, 0.2238E+00)( 0.1222E+01, 0.1215E+00)( 0.1274E+01, 0.4946E-01)( -0.6416E-02, -0.5782E-01)( 0.3904E+01, 0.4759E+00)( ( 0.4808E-01, 0.1318E+00)( 0.4587E+00, 0.1331E+00)( 0.9811E+00, 0.2165E+00)( 0.1230E+01, 0.1344E+00)( 0.1288E+01, 0.5214E-01)( 0.4842E-03, -0.5016E-01)( 0.3959E+01, 0.4859E+00)( ( 0.1148E+00, 0.1318E+00)( 0.4874E+00, 0.1384E+00)( 0.1001E+01, 0.2054E+00)( 0.1237E+01, 0.1370E+00)( 0.1303E+01, 0.5523E-01)( 0.3832E-02, -0.4374E-01)( 0.4033E+01, 0.4922E+00)( ( 0.1793E+00, 0.1318E+00)( 0.5237E+00, 0.1584E+00)( 0.1045E+01, 0.2041E+00)( 0.1258E+01, 0.1331E+00)( 0.1318E+01, 0.5752E-01)( 0.3587E-02, -0.3710E-01)( 0.4148E+01, 0.5161E+00)( ( 0.2410E+00, 0.1318E+00)( 0.5573E+00, 0.2027E+00)( 0.1100E+01, 0.2278E+00)( 0.1291E+01, 0.1380E+00)( 0.1336E+01, 0.6048E-01)( -0.1010E-02, -0.3254E-01)( 0.4284E+01, 0.5964E+00)( ( 0.2997E+00, 0.1318E+00)( 0.5661E+00, 0.2683E+00)( 0.1149E+01, 0.2812E+00)( 0.1326E+01, 0.1570E+00)( 0.1355E+01, 0.6687E-01)( -0.7947E-02, -0.3231E-01)( 0.4389E+01, 0.7410E+00)( ( 0.3550E+00, 0.1318E+00)( 0.5372E+00, 0.3271E+00)( 0.1172E+01, 0.3571E+00)( 0.1355E+01, 0.1863E+00)( 0.1373E+01, 0.7690E-01)( -0.1471E-01, -0.3653E-01)( 0.4423E+01, 0.9109E+00)( ( 0.4064E+00, 0.1318E+00)( 0.4928E+00, 0.3549E+00)( 0.1159E+01, 0.4313E+00)( 0.1374E+01, 0.2201E+00)( 0.1387E+01, 0.8842E-01)( -0.1958E-01, -0.4434E-01)( 0.4393E+01, 0.1050E+01)( ( 0.4539E+00, 0.1318E+00)( 0.4566E+00, 0.3585E+00)( 0.1123E+01, 0.4819E+00)( 0.1383E+01, 0.2537E+00)( 0.1399E+01, 0.9932E-01)( -0.2158E-01, -0.5444E-01)( 0.4339E+01, 0.1139E+01)( ( 0.4969E+00, 0.1318E+00)( 0.4343E+00, 0.3523E+00)( 0.1085E+01, 0.5077E+00)( 0.1384E+01, 0.2833E+00)( 0.1408E+01, 0.1092E+00)( -0.2038E-01, -0.6559E-01)( 0.4290E+01, 0.1187E+01)( ( 0.5354E+00, 0.1318E+00)( 0.4227E+00, 0.3452E+00)( 0.1053E+01, 0.5178E+00)( 0.1380E+01, 0.3071E+00)( 0.1416E+01, 0.1182E+00)( -0.1595E-01, -0.7668E-01)( 0.4256E+01, 0.1212E+01)( ( 0.5690E+00, 0.1318E+00)( 0.4166E+00, 0.3399E+00)( 0.1030E+01, 0.5203E+00)( 0.1373E+01, 0.3249E+00)( 0.1422E+01, 0.1262E+00)( -0.8467E-02, -0.8641E-01)( 0.4234E+01, 0.1225E+01)( ( 0.5976E+00, 0.1318E+00)( 0.4132E+00, 0.3357E+00)( 0.1013E+01, 0.5191E+00)( 0.1365E+01, 0.3367E+00)( 0.1427E+01, 0.1328E+00)( 0.1030E-02, -0.9342E-01)( 0.4220E+01, 0.1231E+01)( ( 0.6209E+00, 0.1318E+00)( 0.4115E+00, 0.3319E+00)( 0.1001E+01, 0.5153E+00)( 0.1359E+01, 0.3433E+00)( 0.1430E+01, 0.1377E+00)( 0.1071E-01, -0.9719E-01)( 0.4211E+01, 0.1231E+01)( ( 0.6389E+00, 0.1318E+00)( 0.4110E+00, 0.3285E+00)( 0.9925E+00, 0.5102E+00)( 0.1354E+01, 0.3463E+00)( 0.1432E+01, 0.1410E+00)( 0.1886E-01, -0.9836E-01)( 0.4208E+01, 0.1228E+01)( ( 0.6514E+00, 0.1318E+00)( 0.4114E+00, 0.3259E+00)( 0.9881E+00, 0.5056E+00)( 0.1351E+01, 0.3474E+00)( 0.1434E+01, 0.1431E+00)( 0.2459E-01, -0.9817E-01)( 0.4209E+01, 0.1224E+01)( ( 0.6584E+00, 0.1318E+00)( 0.4120E+00, 0.3243E+00)( 0.9862E+00, 0.5028E+00)( 0.1349E+01, 0.3476E+00)( 0.1435E+01, 0.1442E+00)( 0.2773E-01, -0.9771E-01)( 0.4210E+01, 0.1221E+01)( ( 0.6635E+00, 0.1318E+00)( 0.4125E+00, 0.3232E+00)( 0.9851E+00, 0.5006E+00)( 0.1349E+01, 0.3476E+00)( 0.1436E+01, 0.1449E+00)( 0.2994E-01, -0.9723E-01)( 0.4212E+01, 0.1219E+01)( ( 0.6771E+00, 0.1318E+00)( 0.4148E+00, 0.3201E+00)( 0.9834E+00, 0.4944E+00)( 0.1347E+01, 0.3473E+00)( 0.1438E+01, 0.1468E+00)( 0.3560E-01, -0.9532E-01)( 0.4219E+01, 0.1213E+01)( ( 0.6984E+00, 0.1318E+00)( 0.4207E+00, 0.3157E+00)( 0.9846E+00, 0.4851E+00)( 0.1347E+01, 0.3461E+00)( 0.1442E+01, 0.1497E+00)( 0.4309E-01, -0.9101E-01)( 0.4238E+01, 0.1206E+01)( ( 0.7223E+00, 0.1318E+00)( 0.4308E+00, 0.3129E+00)( 0.9910E+00, 0.4769E+00)( 0.1351E+01, 0.3455E+00)( 0.1447E+01, 0.1531E+00)( 0.4917E-01, -0.8520E-01)( 0.4269E+01, 0.1203E+01)( ( 0.7425E+00, 0.1318E+00)( 0.4416E+00, 0.3130E+00)( 0.9991E+00, 0.4732E+00)( 0.1356E+01, 0.3467E+00)( 0.1452E+01, 0.1566E+00)( 0.5248E-01, -0.8034E-01)( 0.4301E+01, 0.1209E+01)( ( 0.7574E+00, 0.1318E+00)( 0.4505E+00, 0.3150E+00)( 0.1006E+01, 0.4726E+00)( 0.1361E+01, 0.3491E+00)( 0.1455E+01, 0.1595E+00)( 0.5405E-01, -0.7718E-01)( 0.4326E+01, 0.1219E+01)( ( 0.7499E+00, 0.1224E+00)( 0.4471E+00, 0.3079E+00)( 0.1002E+01, 0.4682E+00)( 0.1360E+01, 0.3446E+00)( 0.1455E+01, 0.1557E+00)( 0.5546E-01, -0.7960E-01)( 0.4320E+01, 0.1197E+01)( ( 0.7499E+00, 0.1035E+00)( 0.4486E+00, 0.2936E+00)( 0.1001E+01, 0.4565E+00)( 0.1363E+01, 0.3363E+00)( 0.1459E+01, 0.1505E+00)( 0.6062E-01, -0.8053E-01)( 0.4332E+01, 0.1156E+01)( ( 0.7499E+00, 0.8470E-01)( 0.4492E+00, 0.2755E+00)( 0.1002E+01, 0.4393E+00)( 0.1366E+01, 0.3239E+00)( 0.1463E+01, 0.1441E+00)( 0.6727E-01, -0.7975E-01)( 0.4347E+01, 0.1103E+01)( ( 0.7499E+00, 0.6588E-01)( 0.4498E+00, 0.2518E+00)( 0.1006E+01, 0.4132E+00)( 0.1370E+01, 0.3045E+00)( 0.1468E+01, 0.1358E+00)( 0.7572E-01, -0.7613E-01)( 0.4370E+01, 0.1029E+01)( ( 0.7499E+00, 0.4706E-01)( 0.4524E+00, 0.2197E+00)( 0.1019E+01, 0.3715E+00)( 0.1378E+01, 0.2725E+00)( 0.1475E+01, 0.1236E+00)( 0.8597E-01, -0.6774E-01)( 0.4410E+01, 0.9195E+00)( ( 0.7499E+00, 0.2823E-01)( 0.4633E+00, 0.1727E+00)( 0.1051E+01, 0.3012E+00)( 0.1396E+01, 0.2166E+00)( 0.1486E+01, 0.1033E+00)( 0.9708E-01, -0.5139E-01)( 0.4494E+01, 0.7424E+00)( ( 0.7499E+00, 0.9412E-02)( 0.4986E+00, 0.9356E-01)( 0.1124E+01, 0.1718E+00)( 0.1439E+01, 0.1118E+00)( 0.1511E+01, 0.6188E-01)( 0.1062E+00, -0.2210E-01)( 0.4679E+01, 0.4169E+00)( #Te52 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kk # I1 : 65 # ISPIN : 1 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( -0.3505E+00, -0.7903E-03)( -0.6344E+00, -0.9536E-03)( 0.1188E+01, -0.1012E-01)( -0.1600E+01, -0.8131E-03)( -0.1310E-01, -0.1602E-04)( -0.1410E+01, -0.1269E-01)( ( -0.1200E+01, 0.1703E-01)( -0.3504E+00, -0.4013E-02)( -0.6343E+00, -0.4843E-02)( 0.1187E+01, -0.5138E-01)( -0.1600E+01, -0.4129E-02)( -0.1310E-01, -0.8114E-04)( -0.1411E+01, -0.6444E-01)( ( -0.1200E+01, 0.3914E-01)( -0.3502E+00, -0.9214E-02)( -0.6342E+00, -0.1113E-01)( 0.1182E+01, -0.1178E+00)( -0.1600E+01, -0.9489E-02)( -0.1311E-01, -0.1844E-03)( -0.1416E+01, -0.1479E+00)( ( -0.1200E+01, 0.6588E-01)( -0.3497E+00, -0.1547E-01)( -0.6339E+00, -0.1870E-01)( 0.1172E+01, -0.1974E+00)( -0.1600E+01, 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-0.2327E+01, -0.1257E+00)( 0.2003E-01, -0.3297E-01)( -0.4237E+01, -0.2955E+01)( ( 0.5690E+00, 0.1318E+00)( 0.1840E+00, -0.1924E+00)( -0.9963E+00, -0.2463E+01)( -0.9422E+00, -0.2578E+00)( -0.2351E+01, -0.1308E+00)( 0.2341E-01, -0.2696E-01)( -0.4083E+01, -0.3071E+01)( ( 0.5976E+00, 0.1318E+00)( 0.1714E+00, -0.1849E+00)( -0.7694E+00, -0.2527E+01)( -0.9714E+00, -0.2688E+00)( -0.2374E+01, -0.1353E+00)( 0.2447E-01, -0.2139E-01)( -0.3919E+01, -0.3137E+01)( ( 0.6209E+00, 0.1318E+00)( 0.1606E+00, -0.1798E+00)( -0.5633E+00, -0.2540E+01)( -0.9969E+00, -0.2794E+00)( -0.2392E+01, -0.1392E+00)( 0.2389E-01, -0.1716E-01)( -0.3768E+01, -0.3155E+01)( ( 0.6389E+00, 0.1318E+00)( 0.1519E+00, -0.1769E+00)( -0.4009E+00, -0.2517E+01)( -0.1017E+01, -0.2889E+00)( -0.2407E+01, -0.1422E+00)( 0.2271E-01, -0.1451E-01)( -0.3651E+01, -0.3139E+01)( ( 0.6514E+00, 0.1318E+00)( 0.1459E+00, -0.1755E+00)( -0.2913E+00, -0.2483E+01)( -0.1032E+01, -0.2963E+00)( -0.2418E+01, -0.1444E+00)( 0.2165E-01, -0.1310E-01)( -0.3573E+01, -0.3112E+01)( ( 0.6584E+00, 0.1318E+00)( 0.1426E+00, -0.1749E+00)( -0.2330E+00, -0.2458E+01)( -0.1040E+01, -0.3007E+00)( -0.2424E+01, -0.1457E+00)( 0.2102E-01, -0.1249E-01)( -0.3533E+01, -0.3091E+01)( ( 0.6635E+00, 0.1318E+00)( 0.1403E+00, -0.1747E+00)( -0.1925E+00, -0.2437E+01)( -0.1046E+01, -0.3041E+00)( -0.2428E+01, -0.1466E+00)( 0.2056E-01, -0.1212E-01)( -0.3506E+01, -0.3074E+01)( ( 0.6771E+00, 0.1318E+00)( 0.1341E+00, -0.1745E+00)( -0.9169E-01, -0.2370E+01)( -0.1062E+01, -0.3140E+00)( -0.2440E+01, -0.1493E+00)( 0.1937E-01, -0.1144E-01)( -0.3441E+01, -0.3019E+01)( ( 0.6984E+00, 0.1318E+00)( 0.1256E+00, -0.1756E+00)( 0.3296E-01, -0.2245E+01)( -0.1088E+01, -0.3315E+00)( -0.2460E+01, -0.1536E+00)( 0.1792E-01, -0.1119E-01)( -0.3371E+01, -0.2917E+01)( ( 0.7223E+00, 0.1318E+00)( 0.1184E+00, -0.1785E+00)( 0.1198E+00, -0.2093E+01)( -0.1115E+01, -0.3545E+00)( -0.2482E+01, -0.1591E+00)( 0.1725E-01, -0.1168E-01)( -0.3342E+01, -0.2797E+01)( ( 0.7425E+00, 0.1318E+00)( 0.1149E+00, -0.1816E+00)( 0.1520E+00, -0.1972E+01)( -0.1136E+01, -0.3765E+00)( -0.2502E+01, -0.1643E+00)( 0.1767E-01, -0.1229E-01)( -0.3353E+01, -0.2707E+01)( ( 0.7574E+00, 0.1318E+00)( 0.1140E+00, -0.1837E+00)( 0.1561E+00, -0.1895E+01)( -0.1150E+01, -0.3937E+00)( -0.2516E+01, -0.1686E+00)( 0.1857E-01, -0.1262E-01)( -0.3378E+01, -0.2653E+01)( ( 0.7499E+00, 0.1224E+00)( 0.1126E+00, -0.1823E+00)( 0.2075E+00, -0.1932E+01)( -0.1154E+01, -0.3760E+00)( -0.2512E+01, -0.1570E+00)( 0.1774E-01, -0.1309E-01)( -0.3328E+01, -0.2660E+01)( ( 0.7499E+00, 0.1035E+00)( 0.1070E+00, -0.1820E+00)( 0.3309E+00, -0.1911E+01)( -0.1179E+01, -0.3572E+00)( -0.2517E+01, -0.1379E+00)( 0.1635E-01, -0.1462E-01)( -0.3241E+01, -0.2603E+01)( ( 0.7499E+00, 0.8470E-01)( 0.9693E-01, -0.1826E+00)( 0.4870E+00, -0.1850E+01)( -0.1208E+01, -0.3365E+00)( -0.2521E+01, -0.1180E+00)( 0.1356E-01, -0.1663E-01)( -0.3132E+01, -0.2504E+01)( ( 0.7499E+00, 0.6588E-01)( 0.7937E-01, -0.1839E+00)( 0.6817E+00, -0.1727E+01)( -0.1245E+01, -0.3121E+00)( -0.2526E+01, -0.9711E-01)( 0.8742E-02, -0.1918E-01)( -0.3001E+01, -0.2339E+01)( ( 0.7499E+00, 0.4706E-01)( 0.4887E-01, -0.1843E+00)( 0.9146E+00, -0.1503E+01)( -0.1293E+01, -0.2802E+00)( -0.2530E+01, -0.7467E-01)( 0.1061E-02, -0.2210E-01)( -0.2859E+01, -0.2065E+01)( ( 0.7499E+00, 0.2823E-01)( -0.6078E-02, -0.1768E+00)( 0.1163E+01, -0.1120E+01)( -0.1360E+01, -0.2308E+00)( -0.2535E+01, -0.4965E-01)( -0.1076E-01, -0.2425E-01)( -0.2748E+01, -0.1602E+01)( ( 0.7499E+00, 0.9412E-02)( -0.1116E+00, -0.1276E+00)( 0.1342E+01, -0.4910E+00)( -0.1458E+01, -0.1375E+00)( -0.2540E+01, -0.1971E-01)( -0.2990E-01, -0.2054E-01)( -0.2797E+01, -0.7964E+00)( #Te52 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kk # I1 : 65 # ISPIN : 2 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( 0.3505E+00, 0.7903E-03)( 0.6344E+00, 0.9536E-03)( -0.1188E+01, 0.1012E-01)( 0.1600E+01, 0.8131E-03)( 0.1310E-01, 0.1602E-04)( 0.1410E+01, 0.1269E-01)( ( -0.1200E+01, 0.1703E-01)( 0.3504E+00, 0.4013E-02)( 0.6343E+00, 0.4843E-02)( -0.1187E+01, 0.5138E-01)( 0.1600E+01, 0.4129E-02)( 0.1310E-01, 0.8114E-04)( 0.1411E+01, 0.6444E-01)( ( -0.1200E+01, 0.3914E-01)( 0.3502E+00, 0.9214E-02)( 0.6342E+00, 0.1113E-01)( -0.1182E+01, 0.1178E+00)( 0.1600E+01, 0.9489E-02)( 0.1311E-01, 0.1844E-03)( 0.1416E+01, 0.1479E+00)( ( -0.1200E+01, 0.6588E-01)( 0.3497E+00, 0.1547E-01)( 0.6339E+00, 0.1870E-01)( -0.1172E+01, 0.1974E+00)( 0.1600E+01, 0.1596E-01)( 0.1311E-01, 0.3031E-03)( 0.1425E+01, 0.2478E+00)( ( -0.1200E+01, 0.9262E-01)( 0.3489E+00, 0.2167E-01)( 0.6334E+00, 0.2624E-01)( -0.1156E+01, 0.2754E+00)( 0.1600E+01, 0.2242E-01)( 0.1312E-01, 0.4133E-03)( 0.1439E+01, 0.3462E+00)( ( -0.1200E+01, 0.1147E+00)( 0.3480E+00, 0.2674E-01)( 0.6329E+00, 0.3245E-01)( -0.1139E+01, 0.3386E+00)( 0.1600E+01, 0.2775E-01)( 0.1313E-01, 0.4978E-03)( 0.1455E+01, 0.4260E+00)( ( -0.1200E+01, 0.1284E+00)( 0.3474E+00, 0.2985E-01)( 0.6325E+00, 0.3627E-01)( -0.1127E+01, 0.3768E+00)( 0.1599E+01, 0.3104E-01)( 0.1313E-01, 0.5473E-03)( 0.1465E+01, 0.4745E+00)( ( -0.1198E+01, 0.1318E+00)( 0.3476E+00, 0.3069E-01)( 0.6329E+00, 0.3726E-01)( -0.1120E+01, 0.3845E+00)( 0.1600E+01, 0.3187E-01)( 0.1313E-01, 0.5591E-03)( 0.1474E+01, 0.4849E+00)( ( -0.1191E+01, 0.1318E+00)( 0.3492E+00, 0.3103E-01)( 0.6348E+00, 0.3747E-01)( -0.1100E+01, 0.3781E+00)( 0.1601E+01, 0.3197E-01)( 0.1316E-01, 0.5595E-03)( 0.1498E+01, 0.4791E+00)( ( -0.1179E+01, 0.1318E+00)( 0.3521E+00, 0.3167E-01)( 0.6384E+00, 0.3786E-01)( -0.1067E+01, 0.3670E+00)( 0.1605E+01, 0.3214E-01)( 0.1320E-01, 0.5614E-03)( 0.1541E+01, 0.4692E+00)( ( -0.1161E+01, 0.1318E+00)( 0.3564E+00, 0.3262E-01)( 0.6435E+00, 0.3844E-01)( -0.1021E+01, 0.3520E+00)( 0.1609E+01, 0.3240E-01)( 0.1327E-01, 0.5664E-03)( 0.1601E+01, 0.4560E+00)( ( -0.1138E+01, 0.1318E+00)( 0.3621E+00, 0.3393E-01)( 0.6503E+00, 0.3922E-01)( -0.9630E+00, 0.3339E+00)( 0.1615E+01, 0.3274E-01)( 0.1336E-01, 0.5767E-03)( 0.1677E+01, 0.4404E+00)( ( -0.1109E+01, 0.1318E+00)( 0.3694E+00, 0.3565E-01)( 0.6588E+00, 0.4023E-01)( -0.8961E+00, 0.3139E+00)( 0.1622E+01, 0.3317E-01)( 0.1348E-01, 0.5944E-03)( 0.1767E+01, 0.4235E+00)( ( -0.1075E+01, 0.1318E+00)( 0.3785E+00, 0.3788E-01)( 0.6692E+00, 0.4150E-01)( -0.8222E+00, 0.2927E+00)( 0.1630E+01, 0.3369E-01)( 0.1363E-01, 0.6215E-03)( 0.1869E+01, 0.4064E+00)( ( -0.1037E+01, 0.1318E+00)( 0.3896E+00, 0.4071E-01)( 0.6814E+00, 0.4305E-01)( -0.7433E+00, 0.2714E+00)( 0.1640E+01, 0.3431E-01)( 0.1380E-01, 0.6602E-03)( 0.1982E+01, 0.3902E+00)( ( -0.9938E+00, 0.1318E+00)( 0.4029E+00, 0.4432E-01)( 0.6956E+00, 0.4493E-01)( -0.6611E+00, 0.2506E+00)( 0.1651E+01, 0.3504E-01)( 0.1402E-01, 0.7128E-03)( 0.2103E+01, 0.3756E+00)( ( -0.9464E+00, 0.1318E+00)( 0.4190E+00, 0.4891E-01)( 0.7119E+00, 0.4720E-01)( -0.5774E+00, 0.2308E+00)( 0.1664E+01, 0.3587E-01)( 0.1427E-01, 0.7821E-03)( 0.2232E+01, 0.3636E+00)( ( -0.8949E+00, 0.1318E+00)( 0.4383E+00, 0.5482E-01)( 0.7306E+00, 0.4992E-01)( -0.4935E+00, 0.2124E+00)( 0.1678E+01, 0.3682E-01)( 0.1458E-01, 0.8722E-03)( 0.2368E+01, 0.3548E+00)( ( -0.8397E+00, 0.1318E+00)( 0.4615E+00, 0.6250E-01)( 0.7519E+00, 0.5319E-01)( -0.4103E+00, 0.1956E+00)( 0.1694E+01, 0.3790E-01)( 0.1495E-01, 0.9888E-03)( 0.2512E+01, 0.3501E+00)( ( -0.7810E+00, 0.1318E+00)( 0.4896E+00, 0.7268E-01)( 0.7761E+00, 0.5713E-01)( -0.3287E+00, 0.1805E+00)( 0.1711E+01, 0.3910E-01)( 0.1540E-01, 0.1141E-02)( 0.2664E+01, 0.3505E+00)( ( -0.7193E+00, 0.1318E+00)( 0.5240E+00, 0.8648E-01)( 0.8034E+00, 0.6190E-01)( -0.2490E+00, 0.1671E+00)( 0.1730E+01, 0.4045E-01)( 0.1594E-01, 0.1341E-02)( 0.2824E+01, 0.3573E+00)( ( -0.6548E+00, 0.1318E+00)( 0.5664E+00, 0.1057E+00)( 0.8344E+00, 0.6771E-01)( -0.1717E+00, 0.1555E+00)( 0.1750E+01, 0.4195E-01)( 0.1661E-01, 0.1611E-02)( 0.2995E+01, 0.3725E+00)( ( -0.5880E+00, 0.1318E+00)( 0.6193E+00, 0.1336E+00)( 0.8696E+00, 0.7487E-01)( -0.9682E-01, 0.1456E+00)( 0.1771E+01, 0.4363E-01)( 0.1743E-01, 0.1987E-02)( 0.3181E+01, 0.3997E+00)( ( -0.5194E+00, 0.1318E+00)( 0.6864E+00, 0.1758E+00)( 0.9096E+00, 0.8382E-01)( -0.2436E-01, 0.1373E+00)( 0.1794E+01, 0.4549E-01)( 0.1845E-01, 0.2532E-02)( 0.3385E+01, 0.4449E+00)( ( -0.4492E+00, 0.1318E+00)( 0.7717E+00, 0.2434E+00)( 0.9554E+00, 0.9524E-01)( 0.4581E-01, 0.1306E+00)( 0.1819E+01, 0.4757E-01)( 0.1973E-01, 0.3368E-02)( 0.3612E+01, 0.5202E+00)( ( -0.3779E+00, 0.1318E+00)( 0.8769E+00, 0.3592E+00)( 0.1008E+01, 0.1102E+00)( 0.1139E+00, 0.1255E+00)( 0.1845E+01, 0.4990E-01)( 0.2127E-01, 0.4736E-02)( 0.3865E+01, 0.6496E+00)( ( -0.3060E+00, 0.1318E+00)( 0.9863E+00, 0.5672E+00)( 0.1068E+01, 0.1307E+00)( 0.1800E+00, 0.1220E+00)( 0.1873E+01, 0.5255E-01)( 0.2288E-01, 0.7068E-02)( 0.4130E+01, 0.8795E+00)( ( -0.2339E+00, 0.1318E+00)( 0.1021E+01, 0.9211E+00)( 0.1135E+01, 0.1587E+00)( 0.2443E+00, 0.1205E+00)( 0.1902E+01, 0.5560E-01)( 0.2370E-01, 0.1063E-01)( 0.4326E+01, 0.1267E+01)( ( -0.1620E+00, 0.1318E+00)( 0.7983E+00, 0.1390E+01)( 0.1210E+01, 0.1951E+00)( 0.3065E+00, 0.1210E+00)( 0.1932E+01, 0.5910E-01)( 0.2284E-01, 0.1449E-01)( 0.4270E+01, 0.1780E+01)( ( -0.9077E-01, 0.1318E+00)( 0.1709E+00, 0.1640E+01)( 0.1295E+01, 0.2424E+00)( 0.3667E+00, 0.1231E+00)( 0.1964E+01, 0.6310E-01)( 0.2068E-01, 0.1745E-01)( 0.3817E+01, 0.2086E+01)( ( -0.2059E-01, 0.1318E+00)( -0.3795E+00, 0.1334E+01)( 0.1388E+01, 0.3100E+00)( 0.4248E+00, 0.1272E+00)( 0.1996E+01, 0.6782E-01)( 0.1852E-01, 0.1932E-01)( 0.3449E+01, 0.1858E+01)( ( 0.4808E-01, 0.1318E+00)( -0.5193E+00, 0.9576E+00)( 0.1477E+01, 0.3940E+00)( 0.4793E+00, 0.1323E+00)( 0.2029E+01, 0.7271E-01)( 0.1579E-01, 0.2105E-01)( 0.3482E+01, 0.1578E+01)( ( 0.1148E+00, 0.1318E+00)( -0.5328E+00, 0.7193E+00)( 0.1579E+01, 0.4780E+00)( 0.5326E+00, 0.1347E+00)( 0.2062E+01, 0.7662E-01)( 0.1311E-01, 0.2022E-01)( 0.3653E+01, 0.1429E+01)( ( 0.1793E+00, 0.1318E+00)( -0.5152E+00, 0.5353E+00)( 0.1721E+01, 0.5964E+00)( 0.5891E+00, 0.1375E+00)( 0.2097E+01, 0.8025E-01)( 0.1407E-01, 0.1904E-01)( 0.3905E+01, 0.1369E+01)( ( 0.2410E+00, 0.1318E+00)( -0.4583E+00, 0.3926E+00)( 0.1877E+01, 0.8001E+00)( 0.6475E+00, 0.1447E+00)( 0.2133E+01, 0.8480E-01)( 0.1689E-01, 0.2136E-01)( 0.4216E+01, 0.1444E+01)( ( 0.2997E+00, 0.1318E+00)( -0.3838E+00, 0.3039E+00)( 0.1980E+01, 0.1107E+01)( 0.7049E+00, 0.1576E+00)( 0.2169E+01, 0.9074E-01)( 0.1808E-01, 0.2778E-01)( 0.4489E+01, 0.1687E+01)( ( 0.3550E+00, 0.1318E+00)( -0.3179E+00, 0.2576E+00)( 0.1958E+01, 0.1465E+01)( 0.7580E+00, 0.1761E+00)( 0.2205E+01, 0.9790E-01)( 0.1429E-01, 0.3624E-01)( 0.4617E+01, 0.2032E+01)( ( 0.4064E+00, 0.1318E+00)( -0.2695E+00, 0.2349E+00)( 0.1818E+01, 0.1780E+01)( 0.8041E+00, 0.1973E+00)( 0.2238E+01, 0.1057E+00)( 0.5082E-02, 0.4195E-01)( 0.4597E+01, 0.2360E+01)( ( 0.4539E+00, 0.1318E+00)( -0.2369E+00, 0.2218E+00)( 0.1626E+01, 0.2018E+01)( 0.8431E+00, 0.2171E+00)( 0.2270E+01, 0.1132E+00)( -0.5548E-02, 0.4216E-01)( 0.4497E+01, 0.2612E+01)( ( 0.4969E+00, 0.1318E+00)( -0.2146E+00, 0.2115E+00)( 0.1425E+01, 0.2200E+01)( 0.8779E+00, 0.2332E+00)( 0.2299E+01, 0.1199E+00)( -0.1414E-01, 0.3843E-01)( 0.4374E+01, 0.2803E+01)( ( 0.5354E+00, 0.1318E+00)( -0.1980E+00, 0.2016E+00)( 0.1218E+01, 0.2349E+01)( 0.9107E+00, 0.2463E+00)( 0.2327E+01, 0.1257E+00)( -0.2003E-01, 0.3297E-01)( 0.4237E+01, 0.2955E+01)( ( 0.5690E+00, 0.1318E+00)( -0.1840E+00, 0.1924E+00)( 0.9963E+00, 0.2463E+01)( 0.9422E+00, 0.2578E+00)( 0.2351E+01, 0.1308E+00)( -0.2341E-01, 0.2696E-01)( 0.4083E+01, 0.3071E+01)( ( 0.5976E+00, 0.1318E+00)( -0.1714E+00, 0.1849E+00)( 0.7694E+00, 0.2527E+01)( 0.9714E+00, 0.2688E+00)( 0.2374E+01, 0.1353E+00)( -0.2447E-01, 0.2139E-01)( 0.3919E+01, 0.3137E+01)( ( 0.6209E+00, 0.1318E+00)( -0.1606E+00, 0.1798E+00)( 0.5633E+00, 0.2540E+01)( 0.9969E+00, 0.2794E+00)( 0.2392E+01, 0.1392E+00)( -0.2389E-01, 0.1716E-01)( 0.3768E+01, 0.3155E+01)( ( 0.6389E+00, 0.1318E+00)( -0.1519E+00, 0.1769E+00)( 0.4009E+00, 0.2517E+01)( 0.1017E+01, 0.2889E+00)( 0.2407E+01, 0.1422E+00)( -0.2271E-01, 0.1451E-01)( 0.3651E+01, 0.3139E+01)( ( 0.6514E+00, 0.1318E+00)( -0.1459E+00, 0.1755E+00)( 0.2913E+00, 0.2483E+01)( 0.1032E+01, 0.2963E+00)( 0.2418E+01, 0.1444E+00)( -0.2165E-01, 0.1310E-01)( 0.3573E+01, 0.3112E+01)( ( 0.6584E+00, 0.1318E+00)( -0.1426E+00, 0.1749E+00)( 0.2330E+00, 0.2458E+01)( 0.1040E+01, 0.3007E+00)( 0.2424E+01, 0.1457E+00)( -0.2102E-01, 0.1249E-01)( 0.3533E+01, 0.3091E+01)( ( 0.6635E+00, 0.1318E+00)( -0.1403E+00, 0.1747E+00)( 0.1925E+00, 0.2437E+01)( 0.1046E+01, 0.3041E+00)( 0.2428E+01, 0.1466E+00)( -0.2056E-01, 0.1212E-01)( 0.3506E+01, 0.3074E+01)( ( 0.6771E+00, 0.1318E+00)( -0.1341E+00, 0.1745E+00)( 0.9169E-01, 0.2370E+01)( 0.1062E+01, 0.3140E+00)( 0.2440E+01, 0.1493E+00)( -0.1937E-01, 0.1144E-01)( 0.3441E+01, 0.3019E+01)( ( 0.6984E+00, 0.1318E+00)( -0.1256E+00, 0.1756E+00)( -0.3296E-01, 0.2245E+01)( 0.1088E+01, 0.3315E+00)( 0.2460E+01, 0.1536E+00)( -0.1792E-01, 0.1119E-01)( 0.3371E+01, 0.2917E+01)( ( 0.7223E+00, 0.1318E+00)( -0.1184E+00, 0.1785E+00)( -0.1198E+00, 0.2093E+01)( 0.1115E+01, 0.3545E+00)( 0.2482E+01, 0.1591E+00)( -0.1725E-01, 0.1168E-01)( 0.3342E+01, 0.2797E+01)( ( 0.7425E+00, 0.1318E+00)( -0.1149E+00, 0.1816E+00)( -0.1520E+00, 0.1972E+01)( 0.1136E+01, 0.3765E+00)( 0.2502E+01, 0.1643E+00)( -0.1767E-01, 0.1229E-01)( 0.3353E+01, 0.2707E+01)( ( 0.7574E+00, 0.1318E+00)( -0.1140E+00, 0.1837E+00)( -0.1561E+00, 0.1895E+01)( 0.1150E+01, 0.3937E+00)( 0.2516E+01, 0.1686E+00)( -0.1857E-01, 0.1262E-01)( 0.3378E+01, 0.2653E+01)( ( 0.7499E+00, 0.1224E+00)( -0.1126E+00, 0.1823E+00)( -0.2075E+00, 0.1932E+01)( 0.1154E+01, 0.3760E+00)( 0.2512E+01, 0.1570E+00)( -0.1774E-01, 0.1309E-01)( 0.3328E+01, 0.2660E+01)( ( 0.7499E+00, 0.1035E+00)( -0.1070E+00, 0.1820E+00)( -0.3309E+00, 0.1911E+01)( 0.1179E+01, 0.3572E+00)( 0.2517E+01, 0.1379E+00)( -0.1635E-01, 0.1462E-01)( 0.3241E+01, 0.2603E+01)( ( 0.7499E+00, 0.8470E-01)( -0.9693E-01, 0.1826E+00)( -0.4870E+00, 0.1850E+01)( 0.1208E+01, 0.3365E+00)( 0.2521E+01, 0.1180E+00)( -0.1356E-01, 0.1663E-01)( 0.3132E+01, 0.2504E+01)( ( 0.7499E+00, 0.6588E-01)( -0.7937E-01, 0.1839E+00)( -0.6817E+00, 0.1727E+01)( 0.1245E+01, 0.3121E+00)( 0.2526E+01, 0.9711E-01)( -0.8742E-02, 0.1918E-01)( 0.3001E+01, 0.2339E+01)( ( 0.7499E+00, 0.4706E-01)( -0.4887E-01, 0.1843E+00)( -0.9146E+00, 0.1503E+01)( 0.1293E+01, 0.2802E+00)( 0.2530E+01, 0.7467E-01)( -0.1061E-02, 0.2210E-01)( 0.2859E+01, 0.2065E+01)( ( 0.7499E+00, 0.2823E-01)( 0.6078E-02, 0.1768E+00)( -0.1163E+01, 0.1120E+01)( 0.1360E+01, 0.2308E+00)( 0.2535E+01, 0.4965E-01)( 0.1076E-01, 0.2425E-01)( 0.2748E+01, 0.1602E+01)( ( 0.7499E+00, 0.9412E-02)( 0.1116E+00, 0.1276E+00)( -0.1342E+01, 0.4910E+00)( 0.1458E+01, 0.1375E+00)( 0.2540E+01, 0.1971E-01)( 0.2990E-01, 0.2054E-01)( 0.2797E+01, 0.7964E+00)( #Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kk # I1 : 66 # ISPIN : 1 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( -0.3143E+00, -0.3370E-03)( -0.7303E+00, -0.6035E-03)( -0.9584E+00, -0.5747E-03)( -0.1085E+01, -0.4658E-03)( 0.8049E-02, 0.8266E-04)( -0.3080E+01, -0.1898E-02)( ( -0.1200E+01, 0.1703E-01)( -0.3143E+00, -0.1710E-02)( -0.7303E+00, -0.3062E-02)( -0.9584E+00, -0.2915E-02)( -0.1085E+01, -0.2363E-02)( 0.8063E-02, 0.4183E-03)( -0.3080E+01, -0.9633E-02)( ( -0.1200E+01, 0.3914E-01)( -0.3143E+00, -0.3919E-02)( -0.7303E+00, -0.7011E-02)( -0.9585E+00, -0.6670E-02)( -0.1085E+01, -0.5404E-02)( 0.8121E-02, 0.9472E-03)( -0.3080E+01, -0.2206E-01)( ( -0.1200E+01, 0.6588E-01)( -0.3142E+00, -0.6555E-02)( -0.7304E+00, -0.1170E-01)( -0.9586E+00, -0.1112E-01)( -0.1086E+01, -0.9001E-02)( 0.8238E-02, 0.1545E-02)( -0.3081E+01, -0.3683E-01)( ( -0.1200E+01, 0.9262E-01)( -0.3142E+00, -0.9140E-02)( -0.7304E+00, -0.1628E-01)( -0.9588E+00, -0.1544E-01)( -0.1086E+01, -0.1249E-01)( 0.8382E-02, 0.2085E-02)( -0.3081E+01, -0.5126E-01)( ( -0.1200E+01, 0.1147E+00)( -0.3141E+00, -0.1124E-01)( -0.7304E+00, -0.1998E-01)( -0.9589E+00, -0.1892E-01)( 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-0.1399E+01, -0.2185E+00)( -0.1487E+01, -0.9566E-01)( -0.9414E-01, 0.5050E-01)( -0.4507E+01, -0.7267E+00)( ( 0.7499E+00, 0.9412E-02)( -0.5194E+00, -0.1163E+00)( -0.1113E+01, -0.1376E+00)( -0.1444E+01, -0.1205E+00)( -0.1507E+01, -0.4774E-01)( -0.1038E+00, 0.1855E-01)( -0.4687E+01, -0.4036E+00)( #Vac0 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kk # I1 : 66 # ISPIN : 2 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( 0.3143E+00, 0.3370E-03)( 0.7303E+00, 0.6035E-03)( 0.9584E+00, 0.5747E-03)( 0.1085E+01, 0.4658E-03)( -0.8049E-02, -0.8266E-04)( 0.3080E+01, 0.1898E-02)( ( -0.1200E+01, 0.1703E-01)( 0.3143E+00, 0.1710E-02)( 0.7303E+00, 0.3062E-02)( 0.9584E+00, 0.2915E-02)( 0.1085E+01, 0.2363E-02)( -0.8063E-02, -0.4183E-03)( 0.3080E+01, 0.9633E-02)( ( -0.1200E+01, 0.3914E-01)( 0.3143E+00, 0.3919E-02)( 0.7303E+00, 0.7011E-02)( 0.9585E+00, 0.6670E-02)( 0.1085E+01, 0.5404E-02)( -0.8121E-02, -0.9472E-03)( 0.3080E+01, 0.2206E-01)( ( -0.1200E+01, 0.6588E-01)( 0.3142E+00, 0.6555E-02)( 0.7304E+00, 0.1170E-01)( 0.9586E+00, 0.1112E-01)( 0.1086E+01, 0.9001E-02)( -0.8238E-02, -0.1545E-02)( 0.3081E+01, 0.3683E-01)( ( -0.1200E+01, 0.9262E-01)( 0.3142E+00, 0.9140E-02)( 0.7304E+00, 0.1628E-01)( 0.9588E+00, 0.1544E-01)( 0.1086E+01, 0.1249E-01)( -0.8382E-02, -0.2085E-02)( 0.3081E+01, 0.5126E-01)( ( -0.1200E+01, 0.1147E+00)( 0.3141E+00, 0.1124E-01)( 0.7304E+00, 0.1998E-01)( 0.9589E+00, 0.1892E-01)( 0.1086E+01, 0.1529E-01)( -0.8504E-02, -0.2488E-02)( 0.3081E+01, 0.6293E-01)( ( -0.1200E+01, 0.1284E+00)( 0.3140E+00, 0.1252E-01)( 0.7304E+00, 0.2223E-01)( 0.9590E+00, 0.2103E-01)( 0.1086E+01, 0.1699E-01)( -0.8576E-02, -0.2719E-02)( 0.3081E+01, 0.7004E-01)( ( -0.1198E+01, 0.1318E+00)( 0.3141E+00, 0.1284E-01)( 0.7306E+00, 0.2278E-01)( 0.9593E+00, 0.2154E-01)( 0.1086E+01, 0.1739E-01)( -0.8620E-02, -0.2765E-02)( 0.3082E+01, 0.7178E-01)( ( -0.1191E+01, 0.1318E+00)( 0.3148E+00, 0.1289E-01)( 0.7318E+00, 0.2282E-01)( 0.9603E+00, 0.2152E-01)( 0.1087E+01, 0.1735E-01)( -0.8734E-02, -0.2732E-02)( 0.3085E+01, 0.7185E-01)( ( -0.1179E+01, 0.1318E+00)( 0.3160E+00, 0.1299E-01)( 0.7339E+00, 0.2290E-01)( 0.9623E+00, 0.2151E-01)( 0.1089E+01, 0.1729E-01)( -0.8940E-02, -0.2680E-02)( 0.3092E+01, 0.7201E-01)( ( -0.1161E+01, 0.1318E+00)( 0.3177E+00, 0.1315E-01)( 0.7369E+00, 0.2305E-01)( 0.9651E+00, 0.2153E-01)( 0.1091E+01, 0.1723E-01)( -0.9242E-02, -0.2620E-02)( 0.3101E+01, 0.7234E-01)( ( -0.1138E+01, 0.1318E+00)( 0.3200E+00, 0.1338E-01)( 0.7408E+00, 0.2329E-01)( 0.9688E+00, 0.2160E-01)( 0.1094E+01, 0.1720E-01)( -0.9638E-02, -0.2566E-02)( 0.3114E+01, 0.7291E-01)( ( -0.1109E+01, 0.1318E+00)( 0.3228E+00, 0.1371E-01)( 0.7458E+00, 0.2365E-01)( 0.9733E+00, 0.2175E-01)( 0.1098E+01, 0.1722E-01)( -0.1013E-01, -0.2528E-02)( 0.3129E+01, 0.7380E-01)( ( -0.1075E+01, 0.1318E+00)( 0.3263E+00, 0.1414E-01)( 0.7518E+00, 0.2417E-01)( 0.9788E+00, 0.2201E-01)( 0.1102E+01, 0.1729E-01)( -0.1072E-01, -0.2519E-02)( 0.3148E+01, 0.7508E-01)( ( -0.1037E+01, 0.1318E+00)( 0.3304E+00, 0.1469E-01)( 0.7588E+00, 0.2486E-01)( 0.9852E+00, 0.2238E-01)( 0.1107E+01, 0.1744E-01)( -0.1141E-01, -0.2547E-02)( 0.3170E+01, 0.7682E-01)( ( -0.9938E+00, 0.1318E+00)( 0.3352E+00, 0.1540E-01)( 0.7669E+00, 0.2575E-01)( 0.9925E+00, 0.2289E-01)( 0.1112E+01, 0.1766E-01)( -0.1221E-01, -0.2618E-02)( 0.3195E+01, 0.7908E-01)( ( -0.9464E+00, 0.1318E+00)( 0.3408E+00, 0.1628E-01)( 0.7762E+00, 0.2688E-01)( 0.1001E+01, 0.2355E-01)( 0.1119E+01, 0.1796E-01)( -0.1313E-01, -0.2742E-02)( 0.3223E+01, 0.8194E-01)( ( -0.8949E+00, 0.1318E+00)( 0.3473E+00, 0.1739E-01)( 0.7868E+00, 0.2829E-01)( 0.1010E+01, 0.2437E-01)( 0.1126E+01, 0.1836E-01)( -0.1418E-01, -0.2928E-02)( 0.3256E+01, 0.8548E-01)( ( -0.8397E+00, 0.1318E+00)( 0.3546E+00, 0.1878E-01)( 0.7988E+00, 0.3004E-01)( 0.1020E+01, 0.2539E-01)( 0.1134E+01, 0.1884E-01)( -0.1541E-01, -0.3193E-02)( 0.3292E+01, 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0.1444E+00)( 0.2665E-01, -0.9810E-01)( 0.4207E+01, 0.1215E+01)( ( 0.6635E+00, 0.1318E+00)( 0.4151E+00, 0.3223E+00)( 0.9834E+00, 0.4949E+00)( 0.1346E+01, 0.3478E+00)( 0.1436E+01, 0.1452E+00)( 0.2887E-01, -0.9766E-01)( 0.4209E+01, 0.1212E+01)( ( 0.6771E+00, 0.1318E+00)( 0.4173E+00, 0.3195E+00)( 0.9826E+00, 0.4888E+00)( 0.1345E+01, 0.3470E+00)( 0.1438E+01, 0.1471E+00)( 0.3456E-01, -0.9588E-01)( 0.4217E+01, 0.1206E+01)( ( 0.6984E+00, 0.1318E+00)( 0.4231E+00, 0.3157E+00)( 0.9850E+00, 0.4796E+00)( 0.1345E+01, 0.3453E+00)( 0.1442E+01, 0.1500E+00)( 0.4210E-01, -0.9176E-01)( 0.4238E+01, 0.1199E+01)( ( 0.7223E+00, 0.1318E+00)( 0.4330E+00, 0.3134E+00)( 0.9927E+00, 0.4718E+00)( 0.1350E+01, 0.3444E+00)( 0.1447E+01, 0.1535E+00)( 0.4828E-01, -0.8618E-01)( 0.4271E+01, 0.1197E+01)( ( 0.7425E+00, 0.1318E+00)( 0.4436E+00, 0.3140E+00)( 0.1002E+01, 0.4687E+00)( 0.1355E+01, 0.3457E+00)( 0.1452E+01, 0.1570E+00)( 0.5171E-01, -0.8154E-01)( 0.4305E+01, 0.1204E+01)( ( 0.7574E+00, 0.1318E+00)( 0.4522E+00, 0.3162E+00)( 0.1009E+01, 0.4687E+00)( 0.1360E+01, 0.3480E+00)( 0.1456E+01, 0.1600E+00)( 0.5340E-01, -0.7856E-01)( 0.4331E+01, 0.1214E+01)( ( 0.7499E+00, 0.1224E+00)( 0.4491E+00, 0.3091E+00)( 0.1005E+01, 0.4634E+00)( 0.1359E+01, 0.3434E+00)( 0.1456E+01, 0.1561E+00)( 0.5462E-01, -0.8096E-01)( 0.4324E+01, 0.1191E+01)( ( 0.7499E+00, 0.1035E+00)( 0.4510E+00, 0.2954E+00)( 0.1006E+01, 0.4504E+00)( 0.1362E+01, 0.3349E+00)( 0.1460E+01, 0.1507E+00)( 0.5949E-01, -0.8201E-01)( 0.4338E+01, 0.1149E+01)( ( 0.7499E+00, 0.8470E-01)( 0.4522E+00, 0.2780E+00)( 0.1007E+01, 0.4314E+00)( 0.1365E+01, 0.3223E+00)( 0.1464E+01, 0.1439E+00)( 0.6577E-01, -0.8127E-01)( 0.4354E+01, 0.1094E+01)( ( 0.7499E+00, 0.6588E-01)( 0.4537E+00, 0.2558E+00)( 0.1012E+01, 0.4025E+00)( 0.1370E+01, 0.3030E+00)( 0.1469E+01, 0.1345E+00)( 0.7377E-01, -0.7746E-01)( 0.4379E+01, 0.1018E+01)( ( 0.7499E+00, 0.4706E-01)( 0.4582E+00, 0.2261E+00)( 0.1024E+01, 0.3564E+00)( 0.1379E+01, 0.2717E+00)( 0.1476E+01, 0.1202E+00)( 0.8350E-01, -0.6844E-01)( 0.4421E+01, 0.9061E+00)( ( 0.7499E+00, 0.2823E-01)( 0.4730E+00, 0.1843E+00)( 0.1054E+01, 0.2788E+00)( 0.1399E+01, 0.2185E+00)( 0.1487E+01, 0.9566E-01)( 0.9414E-01, -0.5050E-01)( 0.4507E+01, 0.7267E+00)( ( 0.7499E+00, 0.9412E-02)( 0.5194E+00, 0.1163E+00)( 0.1113E+01, 0.1376E+00)( 0.1444E+01, 0.1205E+00)( 0.1507E+01, 0.4774E-01)( 0.1038E+00, -0.1855E-01)( 0.4687E+01, 0.4036E+00)( #Sb51 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kk # I1 : 67 # ISPIN : 1 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( -0.3262E+00, -0.6678E-03)( -0.6039E+00, -0.9437E-03)( 0.6933E+01, -0.1369E+00)( -0.1614E+01, -0.7993E-03)( -0.2738E-02, -0.4110E-05)( 0.4387E+01, -0.1393E+00)( ( -0.1200E+01, 0.1703E-01)( -0.3262E+00, -0.3391E-02)( -0.6039E+00, -0.4793E-02)( 0.6874E+01, -0.6897E+00)( -0.1614E+01, -0.4059E-02)( -0.2739E-02, -0.2079E-04)( 0.4327E+01, -0.7019E+00)( ( -0.1200E+01, 0.3914E-01)( -0.3260E+00, -0.7789E-02)( -0.6037E+00, -0.1101E-01)( 0.6619E+01, -0.1531E+01)( -0.1614E+01, -0.9331E-02)( -0.2742E-02, -0.4695E-04)( 0.4073E+01, -0.1559E+01)( ( -0.1200E+01, 0.6588E-01)( -0.3255E+00, -0.1309E-01)( -0.6034E+00, -0.1852E-01)( 0.6105E+01, -0.2393E+01)( -0.1614E+01, -0.1570E-01)( -0.2749E-02, -0.7617E-04)( 0.3560E+01, -0.2441E+01)( ( -0.1200E+01, 0.9262E-01)( -0.3249E+00, -0.1835E-01)( -0.6030E+00, -0.2601E-01)( 0.5458E+01, -0.3041E+01)( -0.1613E+01, -0.2206E-01)( -0.2756E-02, -0.1020E-03)( 0.2914E+01, -0.3108E+01)( ( -0.1200E+01, 0.1147E+00)( -0.3242E+00, -0.2267E-01)( -0.6024E+00, -0.3218E-01)( 0.4888E+01, -0.3417E+01)( -0.1613E+01, -0.2732E-01)( -0.2763E-02, -0.1209E-03)( 0.2346E+01, -0.3500E+01)( ( -0.1200E+01, 0.1284E+00)( -0.3238E+00, -0.2532E-01)( -0.6021E+00, -0.3599E-01)( 0.4539E+01, -0.3586E+01)( -0.1613E+01, -0.3057E-01)( -0.2766E-02, -0.1315E-03)( 0.1997E+01, -0.3678E+01)( ( -0.1198E+01, 0.1318E+00)( -0.3240E+00, -0.2603E-01)( -0.6024E+00, -0.3697E-01)( 0.4438E+01, -0.3579E+01)( -0.1613E+01, -0.3139E-01)( -0.2768E-02, -0.1336E-03)( 0.1896E+01, -0.3674E+01)( ( -0.1191E+01, 0.1318E+00)( -0.3253E+00, -0.2630E-01)( -0.6044E+00, -0.3718E-01)( 0.4367E+01, -0.3412E+01)( -0.1615E+01, -0.3149E-01)( -0.2774E-02, -0.1320E-03)( 0.1819E+01, -0.3507E+01)( ( -0.1179E+01, 0.1318E+00)( -0.3278E+00, -0.2680E-01)( -0.6079E+00, -0.3755E-01)( 0.4235E+01, -0.3136E+01)( -0.1618E+01, -0.3167E-01)( -0.2783E-02, -0.1295E-03)( 0.1678E+01, -0.3232E+01)( ( -0.1161E+01, 0.1318E+00)( -0.3314E+00, -0.2754E-01)( -0.6130E+00, -0.3811E-01)( 0.4040E+01, -0.2789E+01)( -0.1622E+01, -0.3194E-01)( -0.2797E-02, -0.1267E-03)( 0.1470E+01, -0.2886E+01)( ( -0.1138E+01, 0.1318E+00)( -0.3363E+00, -0.2856E-01)( -0.6198E+00, -0.3885E-01)( 0.3787E+01, -0.2411E+01)( -0.1628E+01, -0.3230E-01)( -0.2816E-02, -0.1244E-03)( 0.1200E+01, -0.2511E+01)( ( -0.1109E+01, 0.1318E+00)( -0.3424E+00, -0.2989E-01)( -0.6282E+00, 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-0.8425E+00, -0.3747E+00)( -0.2454E+01, -0.1707E+00)( 0.1265E-01, -0.5273E-02)( -0.3991E+01, -0.2522E+01)( ( 0.7223E+00, 0.1318E+00)( 0.2095E+00, -0.2866E+00)( -0.9274E+00, -0.1755E+01)( -0.8680E+00, -0.3772E+00)( -0.2475E+01, -0.1764E+00)( 0.1361E-01, -0.3300E-02)( -0.4047E+01, -0.2599E+01)( ( 0.7425E+00, 0.1318E+00)( 0.2119E+00, -0.2692E+00)( -0.9177E+00, -0.1854E+01)( -0.8923E+00, -0.3812E+00)( -0.2494E+01, -0.1819E+00)( 0.1416E-01, -0.1472E-02)( -0.4078E+01, -0.2688E+01)( ( 0.7574E+00, 0.1318E+00)( 0.2116E+00, -0.2565E+00)( -0.8911E+00, -0.1936E+01)( -0.9113E+00, -0.3856E+00)( -0.2508E+01, -0.1864E+00)( 0.1441E-01, -0.6329E-04)( -0.4084E+01, -0.2764E+01)( ( 0.7499E+00, 0.1224E+00)( 0.2203E+00, -0.2625E+00)( -0.9620E+00, -0.1910E+01)( -0.9042E+00, -0.3710E+00)( -0.2504E+01, -0.1752E+00)( 0.1522E-01, -0.9474E-03)( -0.4134E+01, -0.2720E+01)( ( 0.7499E+00, 0.1035E+00)( 0.2394E+00, -0.2609E+00)( -0.1100E+01, -0.1934E+01)( -0.9086E+00, -0.3447E+00)( -0.2509E+01, -0.1569E+00)( 0.1722E-01, -0.1333E-02)( -0.4261E+01, -0.2697E+01)( ( 0.7499E+00, 0.8470E-01)( 0.2625E+00, -0.2566E+00)( -0.1287E+01, -0.1940E+01)( -0.9119E+00, -0.3152E+00)( -0.2515E+01, -0.1377E+00)( 0.1948E-01, -0.1775E-02)( -0.4432E+01, -0.2651E+01)( ( 0.7499E+00, 0.6588E-01)( 0.2905E+00, -0.2464E+00)( -0.1547E+01, -0.1915E+01)( -0.9150E+00, -0.2808E+00)( -0.2521E+01, -0.1173E+00)( 0.2200E-01, -0.2237E-02)( -0.4670E+01, -0.2561E+01)( ( 0.7499E+00, 0.4706E-01)( 0.3238E+00, -0.2240E+00)( -0.1915E+01, -0.1823E+01)( -0.9199E+00, -0.2384E+00)( -0.2527E+01, -0.9464E-01)( 0.2474E-01, -0.2659E-02)( -0.5014E+01, -0.2383E+01)( ( 0.7499E+00, 0.2823E-01)( 0.3594E+00, -0.1774E+00)( -0.2451E+01, -0.1581E+01)( -0.9316E+00, -0.1820E+00)( -0.2536E+01, -0.6777E-01)( 0.2749E-01, -0.2980E-02)( -0.5532E+01, -0.2011E+01)( ( 0.7499E+00, 0.9412E-02)( 0.3820E+00, -0.8578E-01)( -0.3219E+01, -0.9301E+00)( -0.9634E+00, -0.9653E-01)( -0.2550E+01, -0.3099E-01)( 0.2889E-01, -0.3136E-02)( -0.6321E+01, -0.1147E+01)( #Sb51 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kk # I1 : 67 # ISPIN : 2 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( 0.3262E+00, 0.6678E-03)( 0.6039E+00, 0.9437E-03)( -0.6933E+01, 0.1369E+00)( 0.1614E+01, 0.7993E-03)( 0.2738E-02, 0.4110E-05)( -0.4387E+01, 0.1393E+00)( ( -0.1200E+01, 0.1703E-01)( 0.3262E+00, 0.3391E-02)( 0.6039E+00, 0.4793E-02)( -0.6874E+01, 0.6897E+00)( 0.1614E+01, 0.4059E-02)( 0.2739E-02, 0.2079E-04)( -0.4327E+01, 0.7019E+00)( ( -0.1200E+01, 0.3914E-01)( 0.3260E+00, 0.7789E-02)( 0.6037E+00, 0.1101E-01)( -0.6619E+01, 0.1531E+01)( 0.1614E+01, 0.9331E-02)( 0.2742E-02, 0.4695E-04)( -0.4073E+01, 0.1559E+01)( ( -0.1200E+01, 0.6588E-01)( 0.3255E+00, 0.1309E-01)( 0.6034E+00, 0.1852E-01)( -0.6105E+01, 0.2393E+01)( 0.1614E+01, 0.1570E-01)( 0.2749E-02, 0.7617E-04)( -0.3560E+01, 0.2441E+01)( ( -0.1200E+01, 0.9262E-01)( 0.3249E+00, 0.1835E-01)( 0.6030E+00, 0.2601E-01)( -0.5458E+01, 0.3041E+01)( 0.1613E+01, 0.2206E-01)( 0.2756E-02, 0.1020E-03)( -0.2914E+01, 0.3108E+01)( ( -0.1200E+01, 0.1147E+00)( 0.3242E+00, 0.2267E-01)( 0.6024E+00, 0.3218E-01)( -0.4888E+01, 0.3417E+01)( 0.1613E+01, 0.2732E-01)( 0.2763E-02, 0.1209E-03)( -0.2346E+01, 0.3500E+01)( ( -0.1200E+01, 0.1284E+00)( 0.3238E+00, 0.2532E-01)( 0.6021E+00, 0.3599E-01)( -0.4539E+01, 0.3586E+01)( 0.1613E+01, 0.3057E-01)( 0.2766E-02, 0.1315E-03)( -0.1997E+01, 0.3678E+01)( ( -0.1198E+01, 0.1318E+00)( 0.3240E+00, 0.2603E-01)( 0.6024E+00, 0.3697E-01)( -0.4438E+01, 0.3579E+01)( 0.1613E+01, 0.3139E-01)( 0.2768E-02, 0.1336E-03)( -0.1896E+01, 0.3674E+01)( ( -0.1191E+01, 0.1318E+00)( 0.3253E+00, 0.2630E-01)( 0.6044E+00, 0.3718E-01)( -0.4367E+01, 0.3412E+01)( 0.1615E+01, 0.3149E-01)( 0.2774E-02, 0.1320E-03)( -0.1819E+01, 0.3507E+01)( ( -0.1179E+01, 0.1318E+00)( 0.3278E+00, 0.2680E-01)( 0.6079E+00, 0.3755E-01)( -0.4235E+01, 0.3136E+01)( 0.1618E+01, 0.3167E-01)( 0.2783E-02, 0.1295E-03)( -0.1678E+01, 0.3232E+01)( ( -0.1161E+01, 0.1318E+00)( 0.3314E+00, 0.2754E-01)( 0.6130E+00, 0.3811E-01)( -0.4040E+01, 0.2789E+01)( 0.1622E+01, 0.3194E-01)( 0.2797E-02, 0.1267E-03)( -0.1470E+01, 0.2886E+01)( ( -0.1138E+01, 0.1318E+00)( 0.3363E+00, 0.2856E-01)( 0.6198E+00, 0.3885E-01)( -0.3787E+01, 0.2411E+01)( 0.1628E+01, 0.3230E-01)( 0.2816E-02, 0.1244E-03)( -0.1200E+01, 0.2511E+01)( ( -0.1109E+01, 0.1318E+00)( 0.3424E+00, 0.2989E-01)( 0.6282E+00, 0.3982E-01)( -0.3490E+01, 0.2040E+01)( 0.1635E+01, 0.3274E-01)( 0.2840E-02, 0.1231E-03)( -0.8811E+00, 0.2142E+01)( ( -0.1075E+01, 0.1318E+00)( 0.3501E+00, 0.3160E-01)( 0.6384E+00, 0.4102E-01)( -0.3165E+01, 0.1699E+01)( 0.1643E+01, 0.3328E-01)( 0.2868E-02, 0.1235E-03)( -0.5306E+00, 0.1805E+01)( ( -0.1037E+01, 0.1318E+00)( 0.3593E+00, 0.3375E-01)( 0.6505E+00, 0.4249E-01)( -0.2832E+01, 0.1401E+01)( 0.1653E+01, 0.3391E-01)( 0.2902E-02, 0.1257E-03)( -0.1662E+00, 0.1512E+01)( ( -0.9938E+00, 0.1318E+00)( 0.3704E+00, 0.3646E-01)( 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-0.2612E+00, 0.2208E+00)( 0.1885E+01, 0.5426E-01)( 0.4414E-02, 0.2557E-03)( 0.3461E+01, 0.7881E+00)( ( -0.2339E+00, 0.1318E+00)( 0.8258E+00, 0.5626E+00)( 0.1087E+01, 0.1824E+00)( -0.1513E+00, 0.2096E+00)( 0.1914E+01, 0.5883E-01)( 0.5247E-02, 0.3672E-03)( 0.3680E+01, 0.1014E+01)( ( -0.1620E+00, 0.1318E+00)( 0.7579E+00, 0.7458E+00)( 0.1134E+01, 0.2330E+00)( -0.5335E-01, 0.2048E+00)( 0.1942E+01, 0.6405E-01)( 0.6296E-02, 0.1439E-02)( 0.3787E+01, 0.1249E+01)( ( -0.9077E-01, 0.1318E+00)( 0.6860E+00, 0.8946E+00)( 0.1171E+01, 0.2685E+00)( 0.3134E-01, 0.1998E+00)( 0.1971E+01, 0.6811E-01)( 0.6094E-02, 0.3224E-02)( 0.3865E+01, 0.1434E+01)( ( -0.2059E-01, 0.1318E+00)( 0.5832E+00, 0.1140E+01)( 0.1235E+01, 0.2873E+00)( 0.1121E+00, 0.1899E+00)( 0.2002E+01, 0.7070E-01)( 0.5053E-02, 0.3980E-02)( 0.3937E+01, 0.1691E+01)( ( 0.4808E-01, 0.1318E+00)( 0.2083E+00, 0.1379E+01)( 0.1333E+01, 0.3243E+00)( 0.1935E+00, 0.1823E+00)( 0.2035E+01, 0.7391E-01)( 0.4347E-02, 0.4139E-02)( 0.3774E+01, 0.1964E+01)( ( 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0.2248E+01, 0.1143E+00)( 0.2228E-02, 0.1033E-01)( 0.4246E+01, 0.2297E+01)( ( 0.4539E+00, 0.1318E+00)( -0.2180E+00, 0.3046E+00)( 0.1385E+01, 0.1780E+01)( 0.6728E+00, 0.2767E+00)( 0.2278E+01, 0.1249E+00)( -0.3467E-04, 0.1065E-01)( 0.4118E+01, 0.2497E+01)( ( 0.4969E+00, 0.1318E+00)( -0.1831E+00, 0.3024E+00)( 0.1135E+01, 0.1829E+01)( 0.7092E+00, 0.3042E+00)( 0.2306E+01, 0.1342E+00)( -0.1794E-02, 0.1050E-01)( 0.3965E+01, 0.2580E+01)( ( 0.5354E+00, 0.1318E+00)( -0.1621E+00, 0.3082E+00)( 0.9499E+00, 0.1788E+01)( 0.7365E+00, 0.3280E+00)( 0.2330E+01, 0.1418E+00)( -0.3307E-02, 0.1040E-01)( 0.3851E+01, 0.2576E+01)( ( 0.5690E+00, 0.1318E+00)( -0.1534E+00, 0.3172E+00)( 0.8474E+00, 0.1714E+01)( 0.7568E+00, 0.3463E+00)( 0.2353E+01, 0.1478E+00)( -0.4878E-02, 0.1029E-01)( 0.3799E+01, 0.2535E+01)( ( 0.5976E+00, 0.1318E+00)( -0.1545E+00, 0.3252E+00)( 0.8100E+00, 0.1649E+01)( 0.7723E+00, 0.3586E+00)( 0.2373E+01, 0.1526E+00)( -0.6494E-02, 0.9998E-02)( 0.3794E+01, 0.2496E+01)( ( 0.6209E+00, 0.1318E+00)( -0.1614E+00, 0.3294E+00)( 0.8100E+00, 0.1610E+01)( 0.7850E+00, 0.3658E+00)( 0.2390E+01, 0.1565E+00)( -0.7973E-02, 0.9480E-02)( 0.3816E+01, 0.2471E+01)( ( 0.6389E+00, 0.1318E+00)( -0.1698E+00, 0.3298E+00)( 0.8247E+00, 0.1593E+01)( 0.7955E+00, 0.3695E+00)( 0.2404E+01, 0.1595E+00)( -0.9155E-02, 0.8855E-02)( 0.3845E+01, 0.2461E+01)( ( 0.6514E+00, 0.1318E+00)( -0.1767E+00, 0.3280E+00)( 0.8404E+00, 0.1591E+01)( 0.8036E+00, 0.3713E+00)( 0.2414E+01, 0.1616E+00)( -0.9970E-02, 0.8292E-02)( 0.3871E+01, 0.2460E+01)( ( 0.6584E+00, 0.1318E+00)( -0.1807E+00, 0.3263E+00)( 0.8504E+00, 0.1594E+01)( 0.8085E+00, 0.3720E+00)( 0.2420E+01, 0.1629E+00)( -0.1041E-01, 0.7931E-02)( 0.3887E+01, 0.2463E+01)( ( 0.6635E+00, 0.1318E+00)( -0.1836E+00, 0.3246E+00)( 0.8581E+00, 0.1597E+01)( 0.8122E+00, 0.3725E+00)( 0.2424E+01, 0.1638E+00)( -0.1073E-01, 0.7650E-02)( 0.3900E+01, 0.2466E+01)( ( 0.6771E+00, 0.1318E+00)( -0.1914E+00, 0.3187E+00)( 0.8795E+00, 0.1615E+01)( 0.8230E+00, 0.3734E+00)( 0.2435E+01, 0.1664E+00)( -0.1154E-01, 0.6805E-02)( 0.3935E+01, 0.2480E+01)( ( 0.6984E+00, 0.1318E+00)( -0.2019E+00, 0.3054E+00)( 0.9097E+00, 0.1665E+01)( 0.8425E+00, 0.3747E+00)( 0.2454E+01, 0.1707E+00)( -0.1265E-01, 0.5273E-02)( 0.3991E+01, 0.2522E+01)( ( 0.7223E+00, 0.1318E+00)( -0.2095E+00, 0.2866E+00)( 0.9274E+00, 0.1755E+01)( 0.8680E+00, 0.3772E+00)( 0.2475E+01, 0.1764E+00)( -0.1361E-01, 0.3300E-02)( 0.4047E+01, 0.2599E+01)( ( 0.7425E+00, 0.1318E+00)( -0.2119E+00, 0.2692E+00)( 0.9177E+00, 0.1854E+01)( 0.8923E+00, 0.3812E+00)( 0.2494E+01, 0.1819E+00)( -0.1416E-01, 0.1472E-02)( 0.4078E+01, 0.2688E+01)( ( 0.7574E+00, 0.1318E+00)( -0.2116E+00, 0.2565E+00)( 0.8911E+00, 0.1936E+01)( 0.9113E+00, 0.3856E+00)( 0.2508E+01, 0.1864E+00)( -0.1441E-01, 0.6329E-04)( 0.4084E+01, 0.2764E+01)( ( 0.7499E+00, 0.1224E+00)( -0.2203E+00, 0.2625E+00)( 0.9620E+00, 0.1910E+01)( 0.9042E+00, 0.3710E+00)( 0.2504E+01, 0.1752E+00)( -0.1522E-01, 0.9474E-03)( 0.4134E+01, 0.2720E+01)( ( 0.7499E+00, 0.1035E+00)( -0.2394E+00, 0.2609E+00)( 0.1100E+01, 0.1934E+01)( 0.9086E+00, 0.3447E+00)( 0.2509E+01, 0.1569E+00)( -0.1722E-01, 0.1333E-02)( 0.4261E+01, 0.2697E+01)( ( 0.7499E+00, 0.8470E-01)( -0.2625E+00, 0.2566E+00)( 0.1287E+01, 0.1940E+01)( 0.9119E+00, 0.3152E+00)( 0.2515E+01, 0.1377E+00)( -0.1948E-01, 0.1775E-02)( 0.4432E+01, 0.2651E+01)( ( 0.7499E+00, 0.6588E-01)( -0.2905E+00, 0.2464E+00)( 0.1547E+01, 0.1915E+01)( 0.9150E+00, 0.2808E+00)( 0.2521E+01, 0.1173E+00)( -0.2200E-01, 0.2237E-02)( 0.4670E+01, 0.2561E+01)( ( 0.7499E+00, 0.4706E-01)( -0.3238E+00, 0.2240E+00)( 0.1915E+01, 0.1823E+01)( 0.9199E+00, 0.2384E+00)( 0.2527E+01, 0.9464E-01)( -0.2474E-01, 0.2659E-02)( 0.5014E+01, 0.2383E+01)( ( 0.7499E+00, 0.2823E-01)( -0.3594E+00, 0.1774E+00)( 0.2451E+01, 0.1581E+01)( 0.9316E+00, 0.1820E+00)( 0.2536E+01, 0.6777E-01)( -0.2749E-01, 0.2980E-02)( 0.5532E+01, 0.2011E+01)( ( 0.7499E+00, 0.9412E-02)( -0.3820E+00, 0.8578E-01)( 0.3219E+01, 0.9301E+00)( 0.9634E+00, 0.9653E-01)( 0.2550E+01, 0.3099E-01)( -0.2889E-01, 0.3136E-02)( 0.6321E+01, 0.1147E+01)( #Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kk # I1 : 68 # ISPIN : 1 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( -0.3204E+00, -0.3675E-03)( -0.7416E+00, -0.6622E-03)( -0.9693E+00, -0.6345E-03)( -0.1094E+01, -0.5211E-03)( 0.2647E-01, 0.2299E-03)( -0.3099E+01, -0.1955E-02)( ( -0.1200E+01, 0.1703E-01)( -0.3204E+00, -0.1865E-02)( -0.7416E+00, -0.3360E-02)( -0.9693E+00, -0.3218E-02)( -0.1095E+01, -0.2643E-02)( 0.2650E-01, 0.1164E-02)( -0.3099E+01, -0.9922E-02)( ( -0.1200E+01, 0.3914E-01)( -0.3204E+00, -0.4274E-02)( -0.7417E+00, -0.7690E-02)( -0.9694E+00, -0.7360E-02)( -0.1095E+01, -0.6041E-02)( 0.2664E-01, 0.2640E-02)( -0.3099E+01, -0.2272E-01)( ( -0.1200E+01, 0.6588E-01)( -0.3203E+00, -0.7144E-02)( -0.7418E+00, -0.1283E-01)( -0.9696E+00, -0.1226E-01)( -0.1095E+01, -0.1005E-01)( 0.2693E-01, 0.4322E-02)( -0.3100E+01, -0.3796E-01)( ( -0.1200E+01, 0.9262E-01)( -0.3203E+00, -0.9956E-02)( -0.7418E+00, -0.1783E-01)( -0.9699E+00, -0.1700E-01)( -0.1095E+01, -0.1392E-01)( 0.2727E-01, 0.5859E-02)( -0.3100E+01, -0.5284E-01)( ( -0.1200E+01, 0.1147E+00)( -0.3202E+00, -0.1223E-01)( -0.7418E+00, -0.2186E-01)( -0.9701E+00, -0.2080E-01)( -0.1095E+01, -0.1702E-01)( 0.2757E-01, 0.7019E-02)( -0.3100E+01, -0.6489E-01)( ( -0.1200E+01, 0.1284E+00)( -0.3201E+00, -0.1362E-01)( -0.7418E+00, -0.2431E-01)( -0.9702E+00, -0.2311E-01)( -0.1096E+01, -0.1889E-01)( 0.2774E-01, 0.7691E-02)( -0.3100E+01, -0.7223E-01)( ( -0.1198E+01, 0.1318E+00)( -0.3202E+00, -0.1397E-01)( -0.7421E+00, -0.2491E-01)( -0.9705E+00, -0.2366E-01)( -0.1096E+01, -0.1933E-01)( 0.2786E-01, 0.7831E-02)( -0.3101E+01, -0.7403E-01)( ( -0.1191E+01, 0.1318E+00)( -0.3209E+00, -0.1403E-01)( -0.7433E+00, -0.2494E-01)( -0.9716E+00, -0.2363E-01)( -0.1097E+01, -0.1926E-01)( 0.2819E-01, 0.7752E-02)( -0.3104E+01, -0.7411E-01)( ( -0.1179E+01, 0.1318E+00)( -0.3222E+00, -0.1414E-01)( -0.7456E+00, -0.2502E-01)( -0.9737E+00, -0.2359E-01)( -0.1099E+01, -0.1917E-01)( 0.2879E-01, 0.7630E-02)( -0.3111E+01, -0.7429E-01)( ( -0.1161E+01, 0.1318E+00)( -0.3241E+00, -0.1432E-01)( -0.7489E+00, -0.2517E-01)( -0.9768E+00, -0.2358E-01)( -0.1101E+01, -0.1907E-01)( 0.2967E-01, 0.7493E-02)( -0.3121E+01, -0.7465E-01)( ( -0.1138E+01, 0.1318E+00)( -0.3266E+00, -0.1458E-01)( -0.7532E+00, -0.2543E-01)( -0.9808E+00, -0.2363E-01)( -0.1104E+01, -0.1899E-01)( 0.3083E-01, 0.7374E-02)( -0.3134E+01, -0.7526E-01)( ( -0.1109E+01, 0.1318E+00)( -0.3297E+00, -0.1495E-01)( -0.7586E+00, -0.2584E-01)( -0.9858E+00, -0.2377E-01)( -0.1108E+01, -0.1896E-01)( 0.3227E-01, 0.7306E-02)( -0.3150E+01, -0.7621E-01)( ( -0.1075E+01, 0.1318E+00)( -0.3334E+00, -0.1544E-01)( -0.7651E+00, -0.2641E-01)( -0.9917E+00, -0.2403E-01)( -0.1113E+01, -0.1900E-01)( 0.3399E-01, 0.7318E-02)( -0.3169E+01, -0.7757E-01)( ( -0.1037E+01, 0.1318E+00)( -0.3379E+00, -0.1608E-01)( -0.7727E+00, -0.2720E-01)( -0.9987E+00, -0.2444E-01)( -0.1118E+01, -0.1912E-01)( 0.3601E-01, 0.7436E-02)( -0.3192E+01, -0.7940E-01)( ( -0.9938E+00, 0.1318E+00)( -0.3432E+00, -0.1691E-01)( -0.7816E+00, -0.2823E-01)( -0.1007E+01, -0.2500E-01)( -0.1125E+01, -0.1934E-01)( 0.3835E-01, 0.7682E-02)( -0.3218E+01, -0.8179E-01)( ( -0.9464E+00, 0.1318E+00)( -0.3493E+00, -0.1795E-01)( -0.7918E+00, -0.2954E-01)( -0.1016E+01, -0.2574E-01)( -0.1131E+01, -0.1966E-01)( 0.4104E-01, 0.8084E-02)( -0.3247E+01, -0.8481E-01)( ( -0.8949E+00, 0.1318E+00)( -0.3564E+00, -0.1927E-01)( -0.8034E+00, -0.3121E-01)( -0.1026E+01, -0.2669E-01)( -0.1139E+01, -0.2009E-01)( 0.4416E-01, 0.8680E-02)( -0.3281E+01, -0.8858E-01)( ( -0.8397E+00, 0.1318E+00)( -0.3646E+00, -0.2095E-01)( -0.8167E+00, -0.3330E-01)( -0.1037E+01, -0.2789E-01)( -0.1148E+01, -0.2064E-01)( 0.4778E-01, 0.9522E-02)( -0.3318E+01, -0.9325E-01)( ( -0.7810E+00, 0.1318E+00)( -0.3740E+00, -0.2311E-01)( -0.8317E+00, -0.3595E-01)( -0.1050E+01, -0.2937E-01)( -0.1157E+01, 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-0.1519E+00)( -0.9638E+00, -0.2557E+00)( -0.1242E+01, -0.1487E+00)( -0.1297E+01, -0.6052E-01)( 0.1020E-01, 0.1384E+00)( -0.3917E+01, -0.4785E+00)( ( 0.4808E-01, 0.1318E+00)( -0.4497E+00, -0.1441E+00)( -0.9766E+00, -0.2405E+00)( -0.1247E+01, -0.1638E+00)( -0.1311E+01, -0.6465E-01)( 0.8293E-03, 0.1244E+00)( -0.3984E+01, -0.4887E+00)( ( 0.1148E+00, 0.1318E+00)( -0.4817E+00, -0.1468E+00)( -0.1002E+01, -0.2285E+00)( -0.1249E+01, -0.1625E+00)( -0.1325E+01, -0.6778E-01)( -0.5502E-02, 0.1096E+00)( -0.4063E+01, -0.4960E+00)( ( 0.1793E+00, 0.1318E+00)( -0.5229E+00, -0.1653E+00)( -0.1048E+01, -0.2255E+00)( -0.1272E+01, -0.1534E+00)( -0.1341E+01, -0.6895E-01)( 0.3522E-03, 0.9483E-01)( -0.4184E+01, -0.5184E+00)( ( 0.2410E+00, 0.1318E+00)( -0.5639E+00, -0.2094E+00)( -0.1108E+01, -0.2471E+00)( -0.1311E+01, -0.1565E+00)( -0.1362E+01, -0.7206E-01)( 0.1613E-01, 0.9041E-01)( -0.4328E+01, -0.5947E+00)( ( 0.2997E+00, 0.1318E+00)( -0.5847E+00, -0.2811E+00)( -0.1165E+01, -0.3007E+00)( -0.1352E+01, -0.1777E+00)( -0.1384E+01, -0.8036E-01)( 0.3317E-01, 0.1003E+00)( -0.4453E+01, -0.7396E+00)( ( 0.3550E+00, 0.1318E+00)( -0.5636E+00, -0.3609E+00)( -0.1198E+01, -0.3817E+00)( -0.1384E+01, -0.2142E+00)( -0.1405E+01, -0.9391E-01)( 0.4291E-01, 0.1223E+00)( -0.4508E+01, -0.9284E+00)( ( 0.4064E+00, 0.1318E+00)( -0.5059E+00, -0.4137E+00)( -0.1194E+01, -0.4703E+00)( -0.1401E+01, -0.2569E+00)( -0.1419E+01, -0.1103E+00)( 0.4008E-01, 0.1494E+00)( -0.4480E+01, -0.1102E+01)( ( 0.4539E+00, 0.1318E+00)( -0.4432E+00, -0.4261E+00)( -0.1157E+01, -0.5429E+00)( -0.1403E+01, -0.2954E+00)( -0.1429E+01, -0.1263E+00)( 0.2557E-01, 0.1739E+00)( -0.4406E+01, -0.1217E+01)( ( 0.4969E+00, 0.1318E+00)( -0.3981E+00, -0.4129E+00)( -0.1102E+01, -0.5864E+00)( -0.1397E+01, -0.3248E+00)( -0.1433E+01, -0.1389E+00)( 0.3674E-02, 0.1911E+00)( -0.4326E+01, -0.1272E+01)( ( 0.5354E+00, 0.1318E+00)( -0.3730E+00, -0.3919E+00)( -0.1048E+01, -0.5995E+00)( -0.1388E+01, -0.3451E+00)( -0.1436E+01, -0.1472E+00)( -0.2034E-01, 0.1996E+00)( -0.4266E+01, -0.1284E+01)( ( 0.5690E+00, 0.1318E+00)( -0.3620E+00, -0.3724E+00)( -0.1010E+01, -0.5932E+00)( -0.1379E+01, -0.3577E+00)( -0.1440E+01, -0.1525E+00)( -0.4206E-01, 0.2010E+00)( -0.4233E+01, -0.1275E+01)( ( 0.5976E+00, 0.1318E+00)( -0.3590E+00, -0.3571E+00)( -0.9868E+00, -0.5803E+00)( -0.1372E+01, -0.3644E+00)( -0.1444E+01, -0.1562E+00)( -0.5951E-01, 0.1984E+00)( -0.4221E+01, -0.1260E+01)( ( 0.6209E+00, 0.1318E+00)( -0.3601E+00, -0.3461E+00)( -0.9755E+00, -0.5679E+00)( -0.1368E+01, -0.3672E+00)( -0.1448E+01, -0.1592E+00)( -0.7250E-01, 0.1941E+00)( -0.4224E+01, -0.1246E+01)( ( 0.6389E+00, 0.1318E+00)( -0.3628E+00, -0.3388E+00)( -0.9708E+00, -0.5585E+00)( -0.1367E+01, -0.3683E+00)( -0.1451E+01, -0.1615E+00)( -0.8152E-01, 0.1898E+00)( -0.4233E+01, -0.1237E+01)( ( 0.6514E+00, 0.1318E+00)( -0.3656E+00, -0.3342E+00)( -0.9695E+00, -0.5524E+00)( -0.1367E+01, -0.3687E+00)( -0.1454E+01, -0.1631E+00)( -0.8721E-01, 0.1864E+00)( -0.4243E+01, -0.1232E+01)( ( 0.6584E+00, 0.1318E+00)( -0.3674E+00, -0.3320E+00)( -0.9694E+00, -0.5492E+00)( -0.1368E+01, -0.3689E+00)( -0.1455E+01, -0.1641E+00)( -0.9015E-01, 0.1844E+00)( -0.4250E+01, -0.1230E+01)( ( 0.6635E+00, 0.1318E+00)( -0.3689E+00, -0.3304E+00)( -0.9696E+00, -0.5471E+00)( -0.1368E+01, -0.3691E+00)( -0.1456E+01, -0.1648E+00)( -0.9216E-01, 0.1829E+00)( -0.4255E+01, -0.1228E+01)( ( 0.6771E+00, 0.1318E+00)( -0.3734E+00, -0.3268E+00)( -0.9712E+00, -0.5420E+00)( -0.1370E+01, -0.3698E+00)( -0.1460E+01, -0.1668E+00)( -0.9718E-01, 0.1789E+00)( -0.4272E+01, -0.1227E+01)( ( 0.6984E+00, 0.1318E+00)( -0.3818E+00, -0.3230E+00)( -0.9761E+00, -0.5368E+00)( -0.1376E+01, -0.3721E+00)( -0.1465E+01, -0.1703E+00)( -0.1037E+00, 0.1727E+00)( -0.4302E+01, -0.1230E+01)( ( 0.7223E+00, 0.1318E+00)( -0.3927E+00, -0.3217E+00)( -0.9837E+00, -0.5357E+00)( -0.1383E+01, -0.3778E+00)( -0.1471E+01, -0.1753E+00)( -0.1094E+00, 0.1666E+00)( -0.4340E+01, -0.1244E+01)( ( 0.7425E+00, 0.1318E+00)( -0.4024E+00, -0.3234E+00)( -0.9898E+00, 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-0.1597E+00)( -0.1183E+00, 0.1624E+00)( -0.4536E+01, -0.1122E+01)( ( 0.7499E+00, 0.4706E-01)( -0.4447E+00, -0.2501E+00)( -0.1079E+01, -0.4646E+00)( -0.1477E+01, -0.3156E+00)( -0.1520E+01, -0.1452E+00)( -0.1140E+00, 0.1499E+00)( -0.4634E+01, -0.1026E+01)( ( 0.7499E+00, 0.2823E-01)( -0.4781E+00, -0.2050E+00)( -0.1150E+01, -0.3964E+00)( -0.1526E+01, -0.2543E+00)( -0.1541E+01, -0.1196E+00)( -0.1040E+00, 0.1214E+00)( -0.4799E+01, -0.8540E+00)( ( 0.7499E+00, 0.9412E-02)( -0.5420E+00, -0.1097E+00)( -0.1289E+01, -0.2421E+00)( -0.1602E+01, -0.1304E+00)( -0.1575E+01, -0.6789E-01)( -0.8498E-01, 0.6138E-01)( -0.5093E+01, -0.4888E+00)( #Vac0 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kk # I1 : 68 # ISPIN : 2 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( 0.3204E+00, 0.3675E-03)( 0.7416E+00, 0.6622E-03)( 0.9693E+00, 0.6345E-03)( 0.1094E+01, 0.5211E-03)( -0.2647E-01, -0.2299E-03)( 0.3099E+01, 0.1955E-02)( ( -0.1200E+01, 0.1703E-01)( 0.3204E+00, 0.1865E-02)( 0.7416E+00, 0.3360E-02)( 0.9693E+00, 0.3218E-02)( 0.1095E+01, 0.2643E-02)( -0.2650E-01, -0.1164E-02)( 0.3099E+01, 0.9922E-02)( ( -0.1200E+01, 0.3914E-01)( 0.3204E+00, 0.4274E-02)( 0.7417E+00, 0.7690E-02)( 0.9694E+00, 0.7360E-02)( 0.1095E+01, 0.6041E-02)( -0.2664E-01, -0.2640E-02)( 0.3099E+01, 0.2272E-01)( ( -0.1200E+01, 0.6588E-01)( 0.3203E+00, 0.7144E-02)( 0.7418E+00, 0.1283E-01)( 0.9696E+00, 0.1226E-01)( 0.1095E+01, 0.1005E-01)( -0.2693E-01, -0.4322E-02)( 0.3100E+01, 0.3796E-01)( ( -0.1200E+01, 0.9262E-01)( 0.3203E+00, 0.9956E-02)( 0.7418E+00, 0.1783E-01)( 0.9699E+00, 0.1700E-01)( 0.1095E+01, 0.1392E-01)( -0.2727E-01, -0.5859E-02)( 0.3100E+01, 0.5284E-01)( ( -0.1200E+01, 0.1147E+00)( 0.3202E+00, 0.1223E-01)( 0.7418E+00, 0.2186E-01)( 0.9701E+00, 0.2080E-01)( 0.1095E+01, 0.1702E-01)( -0.2757E-01, -0.7019E-02)( 0.3100E+01, 0.6489E-01)( ( -0.1200E+01, 0.1284E+00)( 0.3201E+00, 0.1362E-01)( 0.7418E+00, 0.2431E-01)( 0.9702E+00, 0.2311E-01)( 0.1096E+01, 0.1889E-01)( -0.2774E-01, -0.7691E-02)( 0.3100E+01, 0.7223E-01)( ( -0.1198E+01, 0.1318E+00)( 0.3202E+00, 0.1397E-01)( 0.7421E+00, 0.2491E-01)( 0.9705E+00, 0.2366E-01)( 0.1096E+01, 0.1933E-01)( -0.2786E-01, -0.7831E-02)( 0.3101E+01, 0.7403E-01)( ( -0.1191E+01, 0.1318E+00)( 0.3209E+00, 0.1403E-01)( 0.7433E+00, 0.2494E-01)( 0.9716E+00, 0.2363E-01)( 0.1097E+01, 0.1926E-01)( -0.2819E-01, -0.7752E-02)( 0.3104E+01, 0.7411E-01)( ( -0.1179E+01, 0.1318E+00)( 0.3222E+00, 0.1414E-01)( 0.7456E+00, 0.2502E-01)( 0.9737E+00, 0.2359E-01)( 0.1099E+01, 0.1917E-01)( -0.2879E-01, -0.7630E-02)( 0.3111E+01, 0.7429E-01)( ( -0.1161E+01, 0.1318E+00)( 0.3241E+00, 0.1432E-01)( 0.7489E+00, 0.2517E-01)( 0.9768E+00, 0.2358E-01)( 0.1101E+01, 0.1907E-01)( -0.2967E-01, -0.7493E-02)( 0.3121E+01, 0.7465E-01)( ( -0.1138E+01, 0.1318E+00)( 0.3266E+00, 0.1458E-01)( 0.7532E+00, 0.2543E-01)( 0.9808E+00, 0.2363E-01)( 0.1104E+01, 0.1899E-01)( -0.3083E-01, -0.7374E-02)( 0.3134E+01, 0.7526E-01)( ( -0.1109E+01, 0.1318E+00)( 0.3297E+00, 0.1495E-01)( 0.7586E+00, 0.2584E-01)( 0.9858E+00, 0.2377E-01)( 0.1108E+01, 0.1896E-01)( -0.3227E-01, -0.7306E-02)( 0.3150E+01, 0.7621E-01)( ( -0.1075E+01, 0.1318E+00)( 0.3334E+00, 0.1544E-01)( 0.7651E+00, 0.2641E-01)( 0.9917E+00, 0.2403E-01)( 0.1113E+01, 0.1900E-01)( -0.3399E-01, -0.7318E-02)( 0.3169E+01, 0.7757E-01)( ( -0.1037E+01, 0.1318E+00)( 0.3379E+00, 0.1608E-01)( 0.7727E+00, 0.2720E-01)( 0.9987E+00, 0.2444E-01)( 0.1118E+01, 0.1912E-01)( -0.3601E-01, -0.7436E-02)( 0.3192E+01, 0.7940E-01)( ( -0.9938E+00, 0.1318E+00)( 0.3432E+00, 0.1691E-01)( 0.7816E+00, 0.2823E-01)( 0.1007E+01, 0.2500E-01)( 0.1125E+01, 0.1934E-01)( -0.3835E-01, -0.7682E-02)( 0.3218E+01, 0.8179E-01)( ( -0.9464E+00, 0.1318E+00)( 0.3493E+00, 0.1795E-01)( 0.7918E+00, 0.2954E-01)( 0.1016E+01, 0.2574E-01)( 0.1131E+01, 0.1966E-01)( -0.4104E-01, -0.8084E-02)( 0.3247E+01, 0.8481E-01)( ( -0.8949E+00, 0.1318E+00)( 0.3564E+00, 0.1927E-01)( 0.8034E+00, 0.3121E-01)( 0.1026E+01, 0.2669E-01)( 0.1139E+01, 0.2009E-01)( -0.4416E-01, -0.8680E-02)( 0.3281E+01, 0.8858E-01)( ( -0.8397E+00, 0.1318E+00)( 0.3646E+00, 0.2095E-01)( 0.8167E+00, 0.3330E-01)( 0.1037E+01, 0.2789E-01)( 0.1148E+01, 0.2064E-01)( -0.4778E-01, -0.9522E-02)( 0.3318E+01, 0.9325E-01)( ( -0.7810E+00, 0.1318E+00)( 0.3740E+00, 0.2311E-01)( 0.8317E+00, 0.3595E-01)( 0.1050E+01, 0.2937E-01)( 0.1157E+01, 0.2132E-01)( -0.5202E-01, -0.1069E-01)( 0.3360E+01, 0.9906E-01)( ( -0.7193E+00, 0.1318E+00)( 0.3850E+00, 0.2594E-01)( 0.8488E+00, 0.3935E-01)( 0.1064E+01, 0.3122E-01)( 0.1167E+01, 0.2217E-01)( -0.5704E-01, -0.1232E-01)( 0.3407E+01, 0.1063E+00)( ( -0.6548E+00, 0.1318E+00)( 0.3978E+00, 0.2976E-01)( 0.8683E+00, 0.4378E-01)( 0.1079E+01, 0.3356E-01)( 0.1178E+01, 0.2321E-01)( -0.6306E-01, -0.1463E-01)( 0.3460E+01, 0.1157E+00)( ( -0.5880E+00, 0.1318E+00)( 0.4128E+00, 0.3512E-01)( 0.8907E+00, 0.4975E-01)( 0.1096E+01, 0.3657E-01)( 0.1190E+01, 0.2453E-01)( -0.7040E-01, -0.1798E-01)( 0.3519E+01, 0.1280E+00)( ( -0.5194E+00, 0.1318E+00)( 0.4307E+00, 0.4308E-01)( 0.9166E+00, 0.5815E-01)( 0.1115E+01, 0.4059E-01)( 0.1203E+01, 0.2623E-01)( -0.7945E-01, -0.2307E-01)( 0.3586E+01, 0.1450E+00)( ( -0.4492E+00, 0.1318E+00)( 0.4518E+00, 0.5571E-01)( 0.9469E+00, 0.7065E-01)( 0.1137E+01, 0.4624E-01)( 0.1217E+01, 0.2853E-01)( -0.9067E-01, -0.3123E-01)( 0.3662E+01, 0.1699E+00)( ( -0.3779E+00, 0.1318E+00)( 0.4757E+00, 0.7732E-01)( 0.9819E+00, 0.9065E-01)( 0.1161E+01, 0.5471E-01)( 0.1232E+01, 0.3186E-01)( -0.1041E+00, -0.4523E-01)( 0.3747E+01, 0.2093E+00)( ( -0.3060E+00, 0.1318E+00)( 0.4956E+00, 0.1153E+00)( 0.1020E+01, 0.1249E+00)( 0.1187E+01, 0.6828E-01)( 0.1248E+01, 0.3703E-01)( -0.1171E+00, -0.7033E-01)( 0.3833E+01, 0.2752E+00)( ( -0.2339E+00, 0.1318E+00)( 0.4894E+00, 0.1678E+00)( 0.1048E+01, 0.1825E+00)( 0.1212E+01, 0.8952E-01)( 0.1263E+01, 0.4491E-01)( -0.1178E+00, -0.1109E+00)( 0.3894E+01, 0.3739E+00)( ( -0.1620E+00, 0.1318E+00)( 0.4471E+00, 0.1954E+00)( 0.1035E+01, 0.2525E+00)( 0.1227E+01, 0.1156E+00)( 0.1275E+01, 0.5383E-01)( -0.8757E-01, -0.1522E+00)( 0.3896E+01, 0.4651E+00)( ( -0.9077E-01, 0.1318E+00)( 0.4164E+00, 0.1770E+00)( 0.9834E+00, 0.2784E+00)( 0.1233E+01, 0.1351E+00)( 0.1284E+01, 0.5872E-01)( -0.3703E-01, -0.1594E+00)( 0.3879E+01, 0.4898E+00)( ( -0.2059E-01, 0.1318E+00)( 0.4246E+00, 0.1519E+00)( 0.9638E+00, 0.2557E+00)( 0.1242E+01, 0.1487E+00)( 0.1297E+01, 0.6052E-01)( -0.1020E-01, -0.1384E+00)( 0.3917E+01, 0.4785E+00)( ( 0.4808E-01, 0.1318E+00)( 0.4497E+00, 0.1441E+00)( 0.9766E+00, 0.2405E+00)( 0.1247E+01, 0.1638E+00)( 0.1311E+01, 0.6465E-01)( -0.8293E-03, -0.1244E+00)( 0.3984E+01, 0.4887E+00)( ( 0.1148E+00, 0.1318E+00)( 0.4817E+00, 0.1468E+00)( 0.1002E+01, 0.2285E+00)( 0.1249E+01, 0.1625E+00)( 0.1325E+01, 0.6778E-01)( 0.5502E-02, -0.1096E+00)( 0.4063E+01, 0.4960E+00)( ( 0.1793E+00, 0.1318E+00)( 0.5229E+00, 0.1653E+00)( 0.1048E+01, 0.2255E+00)( 0.1272E+01, 0.1534E+00)( 0.1341E+01, 0.6895E-01)( -0.3522E-03, -0.9483E-01)( 0.4184E+01, 0.5184E+00)( ( 0.2410E+00, 0.1318E+00)( 0.5639E+00, 0.2094E+00)( 0.1108E+01, 0.2471E+00)( 0.1311E+01, 0.1565E+00)( 0.1362E+01, 0.7206E-01)( -0.1613E-01, -0.9041E-01)( 0.4328E+01, 0.5947E+00)( ( 0.2997E+00, 0.1318E+00)( 0.5847E+00, 0.2811E+00)( 0.1165E+01, 0.3007E+00)( 0.1352E+01, 0.1777E+00)( 0.1384E+01, 0.8036E-01)( -0.3317E-01, -0.1003E+00)( 0.4453E+01, 0.7396E+00)( ( 0.3550E+00, 0.1318E+00)( 0.5636E+00, 0.3609E+00)( 0.1198E+01, 0.3817E+00)( 0.1384E+01, 0.2142E+00)( 0.1405E+01, 0.9391E-01)( -0.4291E-01, -0.1223E+00)( 0.4508E+01, 0.9284E+00)( ( 0.4064E+00, 0.1318E+00)( 0.5059E+00, 0.4137E+00)( 0.1194E+01, 0.4703E+00)( 0.1401E+01, 0.2569E+00)( 0.1419E+01, 0.1103E+00)( -0.4008E-01, -0.1494E+00)( 0.4480E+01, 0.1102E+01)( ( 0.4539E+00, 0.1318E+00)( 0.4432E+00, 0.4261E+00)( 0.1157E+01, 0.5429E+00)( 0.1403E+01, 0.2954E+00)( 0.1429E+01, 0.1263E+00)( -0.2557E-01, -0.1739E+00)( 0.4406E+01, 0.1217E+01)( ( 0.4969E+00, 0.1318E+00)( 0.3981E+00, 0.4129E+00)( 0.1102E+01, 0.5864E+00)( 0.1397E+01, 0.3248E+00)( 0.1433E+01, 0.1389E+00)( -0.3674E-02, -0.1911E+00)( 0.4326E+01, 0.1272E+01)( ( 0.5354E+00, 0.1318E+00)( 0.3730E+00, 0.3919E+00)( 0.1048E+01, 0.5995E+00)( 0.1388E+01, 0.3451E+00)( 0.1436E+01, 0.1472E+00)( 0.2034E-01, -0.1996E+00)( 0.4266E+01, 0.1284E+01)( ( 0.5690E+00, 0.1318E+00)( 0.3620E+00, 0.3724E+00)( 0.1010E+01, 0.5932E+00)( 0.1379E+01, 0.3577E+00)( 0.1440E+01, 0.1525E+00)( 0.4206E-01, -0.2010E+00)( 0.4233E+01, 0.1275E+01)( ( 0.5976E+00, 0.1318E+00)( 0.3590E+00, 0.3571E+00)( 0.9868E+00, 0.5803E+00)( 0.1372E+01, 0.3644E+00)( 0.1444E+01, 0.1562E+00)( 0.5951E-01, -0.1984E+00)( 0.4221E+01, 0.1260E+01)( ( 0.6209E+00, 0.1318E+00)( 0.3601E+00, 0.3461E+00)( 0.9755E+00, 0.5679E+00)( 0.1368E+01, 0.3672E+00)( 0.1448E+01, 0.1592E+00)( 0.7250E-01, -0.1941E+00)( 0.4224E+01, 0.1246E+01)( ( 0.6389E+00, 0.1318E+00)( 0.3628E+00, 0.3388E+00)( 0.9708E+00, 0.5585E+00)( 0.1367E+01, 0.3683E+00)( 0.1451E+01, 0.1615E+00)( 0.8152E-01, -0.1898E+00)( 0.4233E+01, 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0.6588E-01)( 0.4275E+00, 0.2768E+00)( 0.1039E+01, 0.4998E+00)( 0.1445E+01, 0.3486E+00)( 0.1506E+01, 0.1597E+00)( 0.1183E+00, -0.1624E+00)( 0.4536E+01, 0.1122E+01)( ( 0.7499E+00, 0.4706E-01)( 0.4447E+00, 0.2501E+00)( 0.1079E+01, 0.4646E+00)( 0.1477E+01, 0.3156E+00)( 0.1520E+01, 0.1452E+00)( 0.1140E+00, -0.1499E+00)( 0.4634E+01, 0.1026E+01)( ( 0.7499E+00, 0.2823E-01)( 0.4781E+00, 0.2050E+00)( 0.1150E+01, 0.3964E+00)( 0.1526E+01, 0.2543E+00)( 0.1541E+01, 0.1196E+00)( 0.1040E+00, -0.1214E+00)( 0.4799E+01, 0.8540E+00)( ( 0.7499E+00, 0.9412E-02)( 0.5420E+00, 0.1097E+00)( 0.1289E+01, 0.2421E+00)( 0.1602E+01, 0.1304E+00)( 0.1575E+01, 0.6789E-01)( 0.8498E-01, -0.6138E-01)( 0.5093E+01, 0.4888E+00)( #Te52 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kk # I1 : 69 # ISPIN : 1 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( -0.3562E+00, -0.8271E-03)( -0.6411E+00, -0.9850E-03)( 0.1137E+01, -0.9717E-02)( -0.1604E+01, -0.8378E-03)( -0.9924E-02, 0.2072E-04)( -0.1474E+01, -0.1235E-01)( ( -0.1200E+01, 0.1703E-01)( -0.3562E+00, -0.4200E-02)( -0.6410E+00, -0.5002E-02)( 0.1136E+01, -0.4933E-01)( -0.1604E+01, -0.4254E-02)( -0.9921E-02, 0.1049E-03)( -0.1475E+01, -0.6268E-01)( ( -0.1200E+01, 0.3914E-01)( -0.3559E+00, -0.9640E-02)( -0.6409E+00, -0.1149E-01)( 0.1131E+01, -0.1131E+00)( -0.1604E+01, -0.9773E-02)( -0.9907E-02, 0.2381E-03)( -0.1479E+01, -0.1438E+00)( ( -0.1200E+01, 0.6588E-01)( -0.3554E+00, -0.1618E-01)( -0.6406E+00, -0.1929E-01)( 0.1121E+01, -0.1895E+00)( -0.1604E+01, -0.1643E-01)( -0.9880E-02, 0.3904E-03)( -0.1488E+01, -0.2410E+00)( ( -0.1200E+01, 0.9262E-01)( -0.3546E+00, -0.2264E-01)( -0.6402E+00, -0.2705E-01)( 0.1106E+01, -0.2646E+00)( -0.1603E+01, -0.2306E-01)( -0.9846E-02, 0.5307E-03)( -0.1502E+01, -0.3368E+00)( ( -0.1200E+01, 0.1147E+00)( -0.3537E+00, -0.2793E-01)( -0.6397E+00, -0.3343E-01)( 0.1091E+01, 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0.3499E-02)( -0.3464E+01, -0.2933E+01)( ( 0.6771E+00, 0.1318E+00)( 0.1260E+00, -0.1452E+00)( -0.6956E-02, -0.2296E+01)( -0.1094E+01, -0.2970E+00)( -0.2461E+01, -0.1509E+00)( -0.4910E-02, 0.4258E-02)( -0.3441E+01, -0.2885E+01)( ( 0.6984E+00, 0.1318E+00)( 0.1144E+00, -0.1453E+00)( 0.7085E-01, -0.2204E+01)( -0.1123E+01, -0.3140E+00)( -0.2480E+01, -0.1561E+00)( -0.5123E-02, 0.5377E-02)( -0.3423E+01, -0.2814E+01)( ( 0.7223E+00, 0.1318E+00)( 0.1027E+00, -0.1471E+00)( 0.1340E+00, -0.2109E+01)( -0.1154E+01, -0.3366E+00)( -0.2503E+01, -0.1627E+00)( -0.5504E-02, 0.6589E-02)( -0.3426E+01, -0.2749E+01)( ( 0.7425E+00, 0.1318E+00)( 0.9430E-01, -0.1499E+00)( 0.1752E+00, -0.2042E+01)( -0.1180E+01, -0.3586E+00)( -0.2522E+01, -0.1688E+00)( -0.5967E-02, 0.7617E-02)( -0.3439E+01, -0.2711E+01)( ( 0.7574E+00, 0.1318E+00)( 0.8914E-01, -0.1524E+00)( 0.2033E+00, -0.2001E+01)( -0.1198E+01, -0.3762E+00)( -0.2536E+01, -0.1736E+00)( -0.6414E-02, 0.8373E-02)( -0.3449E+01, -0.2694E+01)( ( 0.7499E+00, 0.1224E+00)( 0.8983E-01, -0.1478E+00)( 0.2149E+00, -0.2037E+01)( -0.1200E+01, -0.3556E+00)( -0.2532E+01, -0.1621E+00)( -0.5676E-02, 0.8274E-02)( -0.3434E+01, -0.2694E+01)( ( 0.7499E+00, 0.1035E+00)( 0.8486E-01, -0.1407E+00)( 0.2643E+00, -0.2057E+01)( -0.1225E+01, -0.3311E+00)( -0.2538E+01, -0.1437E+00)( -0.4535E-02, 0.8817E-02)( -0.3418E+01, -0.2664E+01)( ( 0.7499E+00, 0.8470E-01)( 0.7745E-01, -0.1327E+00)( 0.3055E+00, -0.2052E+01)( -0.1252E+01, -0.3043E+00)( -0.2545E+01, -0.1249E+00)( -0.3162E-02, 0.9251E-02)( -0.3417E+01, -0.2605E+01)( ( 0.7499E+00, 0.6588E-01)( 0.6655E-01, -0.1233E+00)( 0.3269E+00, -0.2000E+01)( -0.1283E+01, -0.2740E+00)( -0.2552E+01, -0.1051E+00)( -0.1484E-02, 0.9381E-02)( -0.3443E+01, -0.2493E+01)( ( 0.7499E+00, 0.4706E-01)( 0.5043E-01, -0.1108E+00)( 0.3057E+00, -0.1860E+01)( -0.1323E+01, -0.2379E+00)( -0.2560E+01, -0.8389E-01)( 0.5773E-03, 0.8785E-02)( -0.3526E+01, -0.2283E+01)( ( 0.7499E+00, 0.2823E-01)( 0.2633E-01, -0.9057E-01)( 0.1906E+00, -0.1549E+01)( -0.1376E+01, -0.1890E+00)( -0.2570E+01, -0.5946E-01)( 0.2899E-02, 0.6500E-02)( -0.3726E+01, -0.1882E+01)( ( 0.7499E+00, 0.9412E-02)( -0.7118E-02, -0.4801E-01)( -0.1474E+00, -0.8789E+00)( -0.1452E+01, -0.1047E+00)( -0.2584E+01, -0.2685E-01)( 0.3218E-02, 0.3468E-03)( -0.4187E+01, -0.1058E+01)( #Te52 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kk # I1 : 69 # ISPIN : 2 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( 0.3562E+00, 0.8271E-03)( 0.6411E+00, 0.9850E-03)( -0.1137E+01, 0.9717E-02)( 0.1604E+01, 0.8378E-03)( 0.9924E-02, -0.2072E-04)( 0.1474E+01, 0.1235E-01)( ( -0.1200E+01, 0.1703E-01)( 0.3562E+00, 0.4200E-02)( 0.6410E+00, 0.5002E-02)( -0.1136E+01, 0.4933E-01)( 0.1604E+01, 0.4254E-02)( 0.9921E-02, -0.1049E-03)( 0.1475E+01, 0.6268E-01)( ( -0.1200E+01, 0.3914E-01)( 0.3559E+00, 0.9640E-02)( 0.6409E+00, 0.1149E-01)( -0.1131E+01, 0.1131E+00)( 0.1604E+01, 0.9773E-02)( 0.9907E-02, -0.2381E-03)( 0.1479E+01, 0.1438E+00)( ( -0.1200E+01, 0.6588E-01)( 0.3554E+00, 0.1618E-01)( 0.6406E+00, 0.1929E-01)( -0.1121E+01, 0.1895E+00)( 0.1604E+01, 0.1643E-01)( 0.9880E-02, -0.3904E-03)( 0.1488E+01, 0.2410E+00)( ( -0.1200E+01, 0.9262E-01)( 0.3546E+00, 0.2264E-01)( 0.6402E+00, 0.2705E-01)( -0.1106E+01, 0.2646E+00)( 0.1603E+01, 0.2306E-01)( 0.9846E-02, -0.5307E-03)( 0.1502E+01, 0.3368E+00)( ( -0.1200E+01, 0.1147E+00)( 0.3537E+00, 0.2793E-01)( 0.6397E+00, 0.3343E-01)( -0.1091E+01, 0.3253E+00)( 0.1603E+01, 0.2852E-01)( 0.9816E-02, -0.6376E-03)( 0.1516E+01, 0.4145E+00)( ( -0.1200E+01, 0.1284E+00)( 0.3531E+00, 0.3116E-01)( 0.6393E+00, 0.3735E-01)( -0.1080E+01, 0.3621E+00)( 0.1603E+01, 0.3189E-01)( 0.9798E-02, -0.7000E-03)( 0.1526E+01, 0.4618E+00)( ( -0.1198E+01, 0.1318E+00)( 0.3533E+00, 0.3203E-01)( 0.6397E+00, 0.3836E-01)( -0.1072E+01, 0.3696E+00)( 0.1603E+01, 0.3273E-01)( 0.9787E-02, -0.7128E-03)( 0.1534E+01, 0.4720E+00)( ( 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0.2833E+00)( 0.1635E+01, 0.3446E-01)( 0.9233E-02, -0.6268E-03)( 0.1921E+01, 0.3994E+00)( ( -0.1037E+01, 0.1318E+00)( 0.3970E+00, 0.4264E-01)( 0.6894E+00, 0.4422E-01)( -0.7084E+00, 0.2631E+00)( 0.1645E+01, 0.3507E-01)( 0.9060E-02, -0.6190E-03)( 0.2032E+01, 0.3845E+00)( ( -0.9938E+00, 0.1318E+00)( 0.4110E+00, 0.4650E-01)( 0.7040E+00, 0.4616E-01)( -0.6286E+00, 0.2434E+00)( 0.1656E+01, 0.3579E-01)( 0.8865E-02, -0.6173E-03)( 0.2152E+01, 0.3713E+00)( ( -0.9464E+00, 0.1318E+00)( 0.4278E+00, 0.5144E-01)( 0.7208E+00, 0.4852E-01)( -0.5471E+00, 0.2247E+00)( 0.1669E+01, 0.3663E-01)( 0.8650E-02, -0.6227E-03)( 0.2279E+01, 0.3606E+00)( ( -0.8949E+00, 0.1318E+00)( 0.4481E+00, 0.5782E-01)( 0.7400E+00, 0.5136E-01)( -0.4652E+00, 0.2072E+00)( 0.1684E+01, 0.3758E-01)( 0.8412E-02, -0.6370E-03)( 0.2415E+01, 0.3533E+00)( ( -0.8397E+00, 0.1318E+00)( 0.4725E+00, 0.6618E-01)( 0.7619E+00, 0.5479E-01)( -0.3839E+00, 0.1912E+00)( 0.1700E+01, 0.3866E-01)( 0.8150E-02, -0.6627E-03)( 0.2558E+01, 0.3502E+00)( ( 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0.1827E+01, 0.4859E-01)( 0.5650E-02, -0.1687E-02)( 0.3675E+01, 0.5503E+00)( ( -0.3779E+00, 0.1318E+00)( 0.9144E+00, 0.4122E+00)( 0.1027E+01, 0.1178E+00)( 0.1330E+00, 0.1250E+00)( 0.1854E+01, 0.5108E-01)( 0.5000E-02, -0.2456E-02)( 0.3933E+01, 0.7036E+00)( ( -0.3060E+00, 0.1318E+00)( 0.1014E+01, 0.6654E+00)( 0.1089E+01, 0.1423E+00)( 0.1989E+00, 0.1222E+00)( 0.1882E+01, 0.5401E-01)( 0.4544E-02, -0.3867E-02)( 0.4189E+01, 0.9800E+00)( ( -0.2339E+00, 0.1318E+00)( 0.9754E+00, 0.1078E+01)( 0.1156E+01, 0.1764E+00)( 0.2630E+00, 0.1216E+00)( 0.1911E+01, 0.5746E-01)( 0.5178E-02, -0.5913E-02)( 0.4311E+01, 0.1428E+01)( ( -0.1620E+00, 0.1318E+00)( 0.5939E+00, 0.1493E+01)( 0.1225E+01, 0.2171E+00)( 0.3249E+00, 0.1230E+00)( 0.1942E+01, 0.6122E-01)( 0.7494E-02, -0.7048E-02)( 0.4093E+01, 0.1887E+01)( ( -0.9077E-01, 0.1318E+00)( -0.2620E-01, 0.1516E+01)( 0.1304E+01, 0.2621E+00)( 0.3847E+00, 0.1262E+00)( 0.1973E+01, 0.6505E-01)( 0.9700E-02, -0.6076E-02)( 0.3645E+01, 0.1963E+01)( ( -0.2059E-01, 0.1318E+00)( 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0.6913E-02, -0.7477E-02)( 0.4583E+01, 0.1629E+01)( ( 0.3550E+00, 0.1318E+00)( -0.3181E+00, 0.2486E+00)( 0.2105E+01, 0.1499E+01)( 0.7664E+00, 0.1764E+00)( 0.2218E+01, 0.9839E-01)( 0.1058E-01, -0.9259E-02)( 0.4782E+01, 0.2013E+01)( ( 0.4064E+00, 0.1318E+00)( -0.2733E+00, 0.2263E+00)( 0.1986E+01, 0.1929E+01)( 0.8117E+00, 0.1939E+00)( 0.2253E+01, 0.1060E+00)( 0.1510E-01, -0.7311E-02)( 0.4792E+01, 0.2448E+01)( ( 0.4539E+00, 0.1318E+00)( -0.2444E+00, 0.2113E+00)( 0.1720E+01, 0.2289E+01)( 0.8523E+00, 0.2094E+00)( 0.2285E+01, 0.1134E+00)( 0.1653E-01, -0.2378E-02)( 0.4629E+01, 0.2821E+01)( ( 0.4969E+00, 0.1318E+00)( -0.2242E+00, 0.1960E+00)( 0.1372E+01, 0.2520E+01)( 0.8903E+00, 0.2224E+00)( 0.2315E+01, 0.1202E+00)( 0.1413E-01, 0.1579E-02)( 0.4367E+01, 0.3060E+01)( ( 0.5354E+00, 0.1318E+00)( -0.2062E+00, 0.1807E+00)( 0.1023E+01, 0.2619E+01)( 0.9266E+00, 0.2337E+00)( 0.2343E+01, 0.1260E+00)( 0.1053E-01, 0.2720E-02)( 0.4097E+01, 0.3162E+01)( ( 0.5690E+00, 0.1318E+00)( -0.1887E+00, 0.1677E+00)( 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0.3476E+01, 0.2951E+01)( ( 0.6635E+00, 0.1318E+00)( -0.1338E+00, 0.1460E+00)( 0.6939E-01, 0.2355E+01)( 0.1076E+01, 0.2875E+00)( 0.2448E+01, 0.1479E+00)( 0.4851E-02, -0.3499E-02)( 0.3464E+01, 0.2933E+01)( ( 0.6771E+00, 0.1318E+00)( -0.1260E+00, 0.1452E+00)( 0.6956E-02, 0.2296E+01)( 0.1094E+01, 0.2970E+00)( 0.2461E+01, 0.1509E+00)( 0.4910E-02, -0.4258E-02)( 0.3441E+01, 0.2885E+01)( ( 0.6984E+00, 0.1318E+00)( -0.1144E+00, 0.1453E+00)( -0.7085E-01, 0.2204E+01)( 0.1123E+01, 0.3140E+00)( 0.2480E+01, 0.1561E+00)( 0.5123E-02, -0.5377E-02)( 0.3423E+01, 0.2814E+01)( ( 0.7223E+00, 0.1318E+00)( -0.1027E+00, 0.1471E+00)( -0.1340E+00, 0.2109E+01)( 0.1154E+01, 0.3366E+00)( 0.2503E+01, 0.1627E+00)( 0.5504E-02, -0.6589E-02)( 0.3426E+01, 0.2749E+01)( ( 0.7425E+00, 0.1318E+00)( -0.9430E-01, 0.1499E+00)( -0.1752E+00, 0.2042E+01)( 0.1180E+01, 0.3586E+00)( 0.2522E+01, 0.1688E+00)( 0.5967E-02, -0.7617E-02)( 0.3439E+01, 0.2711E+01)( ( 0.7574E+00, 0.1318E+00)( -0.8914E-01, 0.1524E+00)( -0.2033E+00, 0.2001E+01)( 0.1198E+01, 0.3762E+00)( 0.2536E+01, 0.1736E+00)( 0.6414E-02, -0.8373E-02)( 0.3449E+01, 0.2694E+01)( ( 0.7499E+00, 0.1224E+00)( -0.8983E-01, 0.1478E+00)( -0.2149E+00, 0.2037E+01)( 0.1200E+01, 0.3556E+00)( 0.2532E+01, 0.1621E+00)( 0.5676E-02, -0.8274E-02)( 0.3434E+01, 0.2694E+01)( ( 0.7499E+00, 0.1035E+00)( -0.8486E-01, 0.1407E+00)( -0.2643E+00, 0.2057E+01)( 0.1225E+01, 0.3311E+00)( 0.2538E+01, 0.1437E+00)( 0.4535E-02, -0.8817E-02)( 0.3418E+01, 0.2664E+01)( ( 0.7499E+00, 0.8470E-01)( -0.7745E-01, 0.1327E+00)( -0.3055E+00, 0.2052E+01)( 0.1252E+01, 0.3043E+00)( 0.2545E+01, 0.1249E+00)( 0.3162E-02, -0.9251E-02)( 0.3417E+01, 0.2605E+01)( ( 0.7499E+00, 0.6588E-01)( -0.6655E-01, 0.1233E+00)( -0.3269E+00, 0.2000E+01)( 0.1283E+01, 0.2740E+00)( 0.2552E+01, 0.1051E+00)( 0.1484E-02, -0.9381E-02)( 0.3443E+01, 0.2493E+01)( ( 0.7499E+00, 0.4706E-01)( -0.5043E-01, 0.1108E+00)( -0.3057E+00, 0.1860E+01)( 0.1323E+01, 0.2379E+00)( 0.2560E+01, 0.8389E-01)( -0.5773E-03, -0.8785E-02)( 0.3526E+01, 0.2283E+01)( ( 0.7499E+00, 0.2823E-01)( -0.2633E-01, 0.9057E-01)( -0.1906E+00, 0.1549E+01)( 0.1376E+01, 0.1890E+00)( 0.2570E+01, 0.5946E-01)( -0.2899E-02, -0.6500E-02)( 0.3726E+01, 0.1882E+01)( ( 0.7499E+00, 0.9412E-02)( 0.7118E-02, 0.4801E-01)( 0.1474E+00, 0.8789E+00)( 0.1452E+01, 0.1047E+00)( 0.2584E+01, 0.2685E-01)( -0.3218E-02, -0.3468E-03)( 0.4187E+01, 0.1058E+01)( #Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kk # I1 : 70 # ISPIN : 1 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( -0.3063E+00, -0.2478E-03)( -0.7285E+00, -0.4491E-03)( -0.9783E+00, -0.4456E-03)( -0.1127E+01, -0.3781E-03)( -0.1495E-02, 0.1073E-04)( -0.3142E+01, -0.1510E-02)( ( -0.1200E+01, 0.1703E-01)( -0.3063E+00, -0.1258E-02)( -0.7285E+00, -0.2281E-02)( -0.9782E+00, -0.2263E-02)( -0.1127E+01, -0.1920E-02)( -0.1495E-02, 0.5448E-04)( 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POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kk # I1 : 70 # ISPIN : 2 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( 0.3063E+00, 0.2478E-03)( 0.7285E+00, 0.4491E-03)( 0.9783E+00, 0.4456E-03)( 0.1127E+01, 0.3781E-03)( 0.1495E-02, -0.1073E-04)( 0.3142E+01, 0.1510E-02)( ( -0.1200E+01, 0.1703E-01)( 0.3063E+00, 0.1258E-02)( 0.7285E+00, 0.2281E-02)( 0.9782E+00, 0.2263E-02)( 0.1127E+01, 0.1920E-02)( 0.1495E-02, -0.5448E-04)( 0.3142E+01, 0.7667E-02)( ( -0.1200E+01, 0.3914E-01)( 0.3062E+00, 0.2892E-02)( 0.7284E+00, 0.5241E-02)( 0.9782E+00, 0.5201E-02)( 0.1127E+01, 0.4413E-02)( 0.1498E-02, -0.1252E-03)( 0.3142E+01, 0.1762E-01)( ( -0.1200E+01, 0.6588E-01)( 0.3061E+00, 0.4863E-02)( 0.7283E+00, 0.8815E-02)( 0.9781E+00, 0.8748E-02)( 0.1127E+01, 0.7425E-02)( 0.1504E-02, -0.2108E-03)( 0.3141E+01, 0.2964E-01)( ( -0.1200E+01, 0.9262E-01)( 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-0.4863E-02)( 0.5125E+01, 0.2743E+00)( #Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kk # I1 : 71 # ISPIN : 1 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( -0.2677E+00, -0.1852E-03)( -0.6361E+00, -0.3396E-03)( -0.8548E+00, -0.3519E-03)( -0.9868E+00, -0.3195E-03)( -0.5275E-01, 0.2162E-04)( -0.2798E+01, -0.1175E-02)( ( -0.1200E+01, 0.1703E-01)( -0.2677E+00, -0.9406E-03)( -0.6360E+00, -0.1725E-02)( -0.8548E+00, -0.1787E-02)( -0.9868E+00, -0.1623E-02)( -0.5275E-01, 0.1098E-03)( -0.2798E+01, -0.5965E-02)( ( -0.1200E+01, 0.3914E-01)( -0.2676E+00, -0.2162E-02)( -0.6360E+00, -0.3964E-02)( -0.8548E+00, -0.4108E-02)( -0.9868E+00, -0.3730E-02)( -0.5274E-01, 0.2524E-03)( -0.2798E+01, -0.1371E-01)( ( -0.1200E+01, 0.6588E-01)( -0.2676E+00, -0.3637E-02)( -0.6359E+00, -0.6670E-02)( -0.8547E+00, -0.6913E-02)( -0.9868E+00, 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0.1216E+01, 0.3206E-01)( 0.1259E+01, 0.1691E-01)( 0.6286E-01, 0.2082E-01)( 0.4244E+01, 0.2110E+00)( ( 0.7499E+00, 0.4706E-01)( 0.6265E+00, 0.6390E-01)( 0.1093E+01, 0.5102E-01)( 0.1217E+01, 0.2468E-01)( 0.1260E+01, 0.1252E-01)( 0.6583E-01, 0.1997E-01)( 0.4263E+01, 0.1721E+00)( ( 0.7499E+00, 0.2823E-01)( 0.6364E+00, 0.4731E-01)( 0.1100E+01, 0.3698E-01)( 0.1219E+01, 0.1674E-01)( 0.1260E+01, 0.7950E-02)( 0.7067E-01, 0.1780E-01)( 0.4286E+01, 0.1268E+00)( ( 0.7499E+00, 0.9412E-02)( 0.6497E+00, 0.2296E-01)( 0.1110E+01, 0.1848E-01)( 0.1222E+01, 0.7564E-02)( 0.1261E+01, 0.3041E-02)( 0.7921E-01, 0.1150E-01)( 0.4322E+01, 0.6354E-01)( #Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kk # I1 : 72 # ISPIN : 1 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( -0.2656E+00, -0.1824E-03)( -0.6310E+00, -0.3346E-03)( -0.8490E+00, -0.3482E-03)( 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-0.1250E+01, -0.7835E-02)( -0.6915E-01, -0.1367E-01)( -0.4205E+01, -0.1017E+00)( ( 0.7499E+00, 0.9412E-02)( -0.6184E+00, -0.1600E-01)( -0.1076E+01, -0.1318E-01)( -0.1206E+01, -0.6612E-02)( -0.1251E+01, -0.3096E-02)( -0.7350E-01, -0.8181E-02)( -0.4224E+01, -0.4707E-01)( #Vac0 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kk # I1 : 72 # ISPIN : 2 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( 0.2656E+00, 0.1824E-03)( 0.6310E+00, 0.3346E-03)( 0.8490E+00, 0.3482E-03)( 0.9810E+00, 0.3170E-03)( 0.5902E-01, -0.2028E-04)( 0.2786E+01, 0.1162E-02)( ( -0.1200E+01, 0.1703E-01)( 0.2656E+00, 0.9266E-03)( 0.6310E+00, 0.1699E-02)( 0.8490E+00, 0.1769E-02)( 0.9810E+00, 0.1610E-02)( 0.5902E-01, -0.1030E-03)( 0.2786E+01, 0.5901E-02)( ( -0.1200E+01, 0.3914E-01)( 0.2656E+00, 0.2130E-02)( 0.6310E+00, 0.3906E-02)( 0.8490E+00, 0.4065E-02)( 0.9810E+00, 0.3701E-02)( 0.5901E-01, -0.2368E-03)( 0.2786E+01, 0.1356E-01)( ( -0.1200E+01, 0.6588E-01)( 0.2656E+00, 0.3583E-02)( 0.6309E+00, 0.6573E-02)( 0.8489E+00, 0.6841E-02)( 0.9810E+00, 0.6228E-02)( 0.5900E-01, -0.3986E-03)( 0.2785E+01, 0.2283E-01)( ( -0.1200E+01, 0.9262E-01)( 0.2655E+00, 0.5035E-02)( 0.6308E+00, 0.9238E-02)( 0.8488E+00, 0.9616E-02)( 0.9809E+00, 0.8754E-02)( 0.5898E-01, -0.5607E-03)( 0.2785E+01, 0.3208E-01)( ( -0.1200E+01, 0.1147E+00)( 0.2654E+00, 0.6235E-02)( 0.6307E+00, 0.1144E-01)( 0.8488E+00, 0.1191E-01)( 0.9809E+00, 0.1084E-01)( 0.5896E-01, -0.6950E-03)( 0.2785E+01, 0.3973E-01)( ( -0.1200E+01, 0.1284E+00)( 0.2654E+00, 0.6975E-02)( 0.6306E+00, 0.1280E-01)( 0.8487E+00, 0.1333E-01)( 0.9808E+00, 0.1213E-01)( 0.5895E-01, -0.7782E-03)( 0.2784E+01, 0.4446E-01)( ( -0.1198E+01, 0.1318E+00)( 0.2654E+00, 0.7164E-02)( 0.6308E+00, 0.1314E-01)( 0.8489E+00, 0.1368E-01)( 0.9810E+00, 0.1246E-01)( 0.5894E-01, -0.7969E-03)( 0.2785E+01, 0.4565E-01)( ( -0.1191E+01, 0.1318E+00)( 0.2658E+00, 0.7194E-02)( 0.6315E+00, 0.1319E-01)( 0.8496E+00, 0.1372E-01)( 0.9816E+00, 0.1248E-01)( 0.5890E-01, -0.7895E-03)( 0.2787E+01, 0.4579E-01)( ( -0.1179E+01, 0.1318E+00)( 0.2665E+00, 0.7248E-02)( 0.6327E+00, 0.1327E-01)( 0.8509E+00, 0.1378E-01)( 0.9828E+00, 0.1252E-01)( 0.5882E-01, -0.7763E-03)( 0.2792E+01, 0.4604E-01)( ( -0.1161E+01, 0.1318E+00)( 0.2675E+00, 0.7328E-02)( 0.6345E+00, 0.1338E-01)( 0.8528E+00, 0.1387E-01)( 0.9845E+00, 0.1258E-01)( 0.5872E-01, -0.7571E-03)( 0.2798E+01, 0.4640E-01)( ( -0.1138E+01, 0.1318E+00)( 0.2688E+00, 0.7434E-02)( 0.6369E+00, 0.1353E-01)( 0.8552E+00, 0.1399E-01)( 0.9868E+00, 0.1266E-01)( 0.5858E-01, -0.7318E-03)( 0.2806E+01, 0.4688E-01)( ( -0.1109E+01, 0.1318E+00)( 0.2704E+00, 0.7567E-02)( 0.6399E+00, 0.1373E-01)( 0.8583E+00, 0.1414E-01)( 0.9895E+00, 0.1275E-01)( 0.5843E-01, -0.7004E-03)( 0.2816E+01, 0.4748E-01)( ( -0.1075E+01, 0.1318E+00)( 0.2724E+00, 0.7729E-02)( 0.6434E+00, 0.1396E-01)( 0.8619E+00, 0.1432E-01)( 0.9928E+00, 0.1287E-01)( 0.5825E-01, -0.6626E-03)( 0.2829E+01, 0.4821E-01)( ( -0.1037E+01, 0.1318E+00)( 0.2746E+00, 0.7922E-02)( 0.6475E+00, 0.1423E-01)( 0.8661E+00, 0.1453E-01)( 0.9965E+00, 0.1301E-01)( 0.5806E-01, -0.6182E-03)( 0.2843E+01, 0.4907E-01)( ( -0.9938E+00, 0.1318E+00)( 0.2772E+00, 0.8149E-02)( 0.6522E+00, 0.1455E-01)( 0.8709E+00, 0.1478E-01)( 0.1001E+01, 0.1316E-01)( 0.5787E-01, -0.5668E-03)( 0.2859E+01, 0.5007E-01)( ( -0.9464E+00, 0.1318E+00)( 0.2802E+00, 0.8412E-02)( 0.6575E+00, 0.1492E-01)( 0.8762E+00, 0.1506E-01)( 0.1006E+01, 0.1334E-01)( 0.5767E-01, -0.5079E-03)( 0.2877E+01, 0.5122E-01)( ( -0.8949E+00, 0.1318E+00)( 0.2835E+00, 0.8716E-02)( 0.6634E+00, 0.1534E-01)( 0.8822E+00, 0.1537E-01)( 0.1011E+01, 0.1355E-01)( 0.5748E-01, -0.4407E-03)( 0.2897E+01, 0.5254E-01)( ( -0.8397E+00, 0.1318E+00)( 0.2873E+00, 0.9064E-02)( 0.6699E+00, 0.1582E-01)( 0.8887E+00, 0.1573E-01)( 0.1017E+01, 0.1377E-01)( 0.5731E-01, -0.3644E-03)( 0.2920E+01, 0.5402E-01)( ( -0.7810E+00, 0.1318E+00)( 0.2914E+00, 0.9461E-02)( 0.6770E+00, 0.1636E-01)( 0.8957E+00, 0.1613E-01)( 0.1023E+01, 0.1402E-01)( 0.5716E-01, -0.2774E-03)( 0.2944E+01, 0.5570E-01)( ( -0.7193E+00, 0.1318E+00)( 0.2959E+00, 0.9914E-02)( 0.6848E+00, 0.1697E-01)( 0.9034E+00, 0.1658E-01)( 0.1029E+01, 0.1430E-01)( 0.5705E-01, -0.1776E-03)( 0.2970E+01, 0.5758E-01)( ( -0.6548E+00, 0.1318E+00)( 0.3008E+00, 0.1043E-01)( 0.6932E+00, 0.1765E-01)( 0.9116E+00, 0.1707E-01)( 0.1036E+01, 0.1460E-01)( 0.5698E-01, -0.6202E-04)( 0.2999E+01, 0.5970E-01)( ( -0.5880E+00, 0.1318E+00)( 0.3062E+00, 0.1102E-01)( 0.7023E+00, 0.1841E-01)( 0.9204E+00, 0.1762E-01)( 0.1044E+01, 0.1494E-01)( 0.5697E-01, 0.7434E-04)( 0.3030E+01, 0.6206E-01)( ( -0.5194E+00, 0.1318E+00)( 0.3121E+00, 0.1169E-01)( 0.7121E+00, 0.1927E-01)( 0.9297E+00, 0.1823E-01)( 0.1052E+01, 0.1530E-01)( 0.5703E-01, 0.2397E-03)( 0.3063E+01, 0.6473E-01)( ( -0.4492E+00, 0.1318E+00)( 0.3184E+00, 0.1245E-01)( 0.7225E+00, 0.2024E-01)( 0.9395E+00, 0.1890E-01)( 0.1060E+01, 0.1570E-01)( 0.5717E-01, 0.4486E-03)( 0.3098E+01, 0.6774E-01)( ( -0.3779E+00, 0.1318E+00)( 0.3253E+00, 0.1334E-01)( 0.7337E+00, 0.2134E-01)( 0.9499E+00, 0.1965E-01)( 0.1069E+01, 0.1613E-01)( 0.5741E-01, 0.7296E-03)( 0.3135E+01, 0.7118E-01)( ( -0.3060E+00, 0.1318E+00)( 0.3328E+00, 0.1437E-01)( 0.7455E+00, 0.2260E-01)( 0.9608E+00, 0.2049E-01)( 0.1077E+01, 0.1661E-01)( 0.5774E-01, 0.1136E-02)( 0.3174E+01, 0.7519E-01)( ( -0.2339E+00, 0.1318E+00)( 0.3407E+00, 0.1557E-01)( 0.7580E+00, 0.2406E-01)( 0.9721E+00, 0.2144E-01)( 0.1087E+01, 0.1714E-01)( 0.5808E-01, 0.1724E-02)( 0.3215E+01, 0.7993E-01)( ( -0.1620E+00, 0.1318E+00)( 0.3492E+00, 0.1696E-01)( 0.7711E+00, 0.2568E-01)( 0.9837E+00, 0.2248E-01)( 0.1096E+01, 0.1770E-01)( 0.5824E-01, 0.2405E-02)( 0.3258E+01, 0.8523E-01)( ( -0.9077E-01, 0.1318E+00)( 0.3583E+00, 0.1845E-01)( 0.7847E+00, 0.2737E-01)( 0.9957E+00, 0.2353E-01)( 0.1106E+01, 0.1827E-01)( 0.5829E-01, 0.2859E-02)( 0.3303E+01, 0.9048E-01)( ( -0.2059E-01, 0.1318E+00)( 0.3680E+00, 0.2008E-01)( 0.7991E+00, 0.2913E-01)( 0.1008E+01, 0.2460E-01)( 0.1115E+01, 0.1884E-01)( 0.5865E-01, 0.3111E-02)( 0.3349E+01, 0.9576E-01)( ( 0.4808E-01, 0.1318E+00)( 0.3784E+00, 0.2199E-01)( 0.8141E+00, 0.3115E-01)( 0.1021E+01, 0.2579E-01)( 0.1125E+01, 0.1946E-01)( 0.5926E-01, 0.3543E-02)( 0.3398E+01, 0.1019E+00)( ( 0.1148E+00, 0.1318E+00)( 0.3895E+00, 0.2417E-01)( 0.8297E+00, 0.3337E-01)( 0.1034E+01, 0.2707E-01)( 0.1135E+01, 0.2010E-01)( 0.5995E-01, 0.4010E-02)( 0.3448E+01, 0.1087E+00)( ( 0.1793E+00, 0.1318E+00)( 0.4012E+00, 0.2665E-01)( 0.8459E+00, 0.3580E-01)( 0.1047E+01, 0.2842E-01)( 0.1145E+01, 0.2077E-01)( 0.6094E-01, 0.4494E-02)( 0.3500E+01, 0.1161E+00)( ( 0.2410E+00, 0.1318E+00)( 0.4136E+00, 0.2958E-01)( 0.8626E+00, 0.3860E-01)( 0.1060E+01, 0.2993E-01)( 0.1154E+01, 0.2150E-01)( 0.6230E-01, 0.5282E-02)( 0.3553E+01, 0.1249E+00)( ( 0.2997E+00, 0.1318E+00)( 0.4266E+00, 0.3312E-01)( 0.8796E+00, 0.4192E-01)( 0.1074E+01, 0.3168E-01)( 0.1164E+01, 0.2230E-01)( 0.6383E-01, 0.6635E-02)( 0.3608E+01, 0.1357E+00)( ( 0.3550E+00, 0.1318E+00)( 0.4399E+00, 0.3737E-01)( 0.8965E+00, 0.4583E-01)( 0.1087E+01, 0.3368E-01)( 0.1173E+01, 0.2318E-01)( 0.6518E-01, 0.8645E-02)( 0.3662E+01, 0.1487E+00)( ( 0.4064E+00, 0.1318E+00)( 0.4531E+00, 0.4229E-01)( 0.9130E+00, 0.5023E-01)( 0.1099E+01, 0.3585E-01)( 0.1182E+01, 0.2411E-01)( 0.6592E-01, 0.1117E-01)( 0.3713E+01, 0.1637E+00)( ( 0.4539E+00, 0.1318E+00)( 0.4659E+00, 0.4762E-01)( 0.9285E+00, 0.5480E-01)( 0.1111E+01, 0.3805E-01)( 0.1190E+01, 0.2502E-01)( 0.6577E-01, 0.1372E-01)( 0.3761E+01, 0.1792E+00)( ( 0.4969E+00, 0.1318E+00)( 0.4780E+00, 0.5293E-01)( 0.9431E+00, 0.5913E-01)( 0.1122E+01, 0.4006E-01)( 0.1198E+01, 0.2585E-01)( 0.6490E-01, 0.1569E-01)( 0.3806E+01, 0.1937E+00)( ( 0.5354E+00, 0.1318E+00)( 0.4896E+00, 0.5798E-01)( 0.9566E+00, 0.6298E-01)( 0.1132E+01, 0.4179E-01)( 0.1205E+01, 0.2656E-01)( 0.6388E-01, 0.1686E-01)( 0.3847E+01, 0.2062E+00)( ( 0.5690E+00, 0.1318E+00)( 0.5005E+00, 0.6272E-01)( 0.9692E+00, 0.6639E-01)( 0.1141E+01, 0.4328E-01)( 0.1211E+01, 0.2717E-01)( 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0.7740E-01)( 0.1168E+01, 0.4779E-01)( 0.1230E+01, 0.2896E-01)( 0.6227E-01, 0.1819E-01)( 0.4006E+01, 0.2520E+00)( ( 0.6771E+00, 0.1318E+00)( 0.5429E+00, 0.8279E-01)( 0.1015E+01, 0.7931E-01)( 0.1172E+01, 0.4853E-01)( 0.1232E+01, 0.2924E-01)( 0.6235E-01, 0.1830E-01)( 0.4026E+01, 0.2582E+00)( ( 0.6984E+00, 0.1318E+00)( 0.5527E+00, 0.8817E-01)( 0.1026E+01, 0.8253E-01)( 0.1179E+01, 0.4976E-01)( 0.1237E+01, 0.2970E-01)( 0.6255E-01, 0.1852E-01)( 0.4057E+01, 0.2687E+00)( ( 0.7223E+00, 0.1318E+00)( 0.5643E+00, 0.9505E-01)( 0.1038E+01, 0.8656E-01)( 0.1187E+01, 0.5127E-01)( 0.1242E+01, 0.3025E-01)( 0.6287E-01, 0.1889E-01)( 0.4094E+01, 0.2820E+00)( ( 0.7425E+00, 0.1318E+00)( 0.5747E+00, 0.1017E+00)( 0.1048E+01, 0.9036E-01)( 0.1194E+01, 0.5267E-01)( 0.1246E+01, 0.3076E-01)( 0.6318E-01, 0.1933E-01)( 0.4126E+01, 0.2948E+00)( ( 0.7574E+00, 0.1318E+00)( 0.5825E+00, 0.1071E+00)( 0.1056E+01, 0.9340E-01)( 0.1199E+01, 0.5377E-01)( 0.1249E+01, 0.3115E-01)( 0.6339E-01, 0.1972E-01)( 0.4151E+01, 0.3052E+00)( ( 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0.7835E-02)( 0.6915E-01, 0.1367E-01)( 0.4205E+01, 0.1017E+00)( ( 0.7499E+00, 0.9412E-02)( 0.6184E+00, 0.1600E-01)( 0.1076E+01, 0.1318E-01)( 0.1206E+01, 0.6612E-02)( 0.1251E+01, 0.3096E-02)( 0.7350E-01, 0.8181E-02)( 0.4224E+01, 0.4707E-01)( #Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kk # I1 : 73 # ISPIN : 1 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( -0.2714E+00, -0.1762E-03)( -0.6522E+00, -0.3243E-03)( -0.8866E+00, -0.3348E-03)( -0.1033E+01, -0.2974E-03)( -0.1095E-01, -0.1046E-05)( -0.2854E+01, -0.1134E-02)( ( -0.1200E+01, 0.1703E-01)( -0.2714E+00, -0.8947E-03)( -0.6521E+00, -0.1647E-02)( -0.8866E+00, -0.1700E-02)( -0.1033E+01, -0.1511E-02)( -0.1095E-01, -0.5310E-05)( -0.2854E+01, -0.5758E-02)( ( -0.1200E+01, 0.3914E-01)( -0.2714E+00, -0.2056E-02)( -0.6521E+00, -0.3785E-02)( -0.8866E+00, -0.3909E-02)( 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# ISPIN : 2 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( 0.2714E+00, 0.1762E-03)( 0.6522E+00, 0.3243E-03)( 0.8866E+00, 0.3348E-03)( 0.1033E+01, 0.2974E-03)( 0.1095E-01, 0.1046E-05)( 0.2854E+01, 0.1134E-02)( ( -0.1200E+01, 0.1703E-01)( 0.2714E+00, 0.8947E-03)( 0.6521E+00, 0.1647E-02)( 0.8866E+00, 0.1700E-02)( 0.1033E+01, 0.1511E-02)( 0.1095E-01, 0.5310E-05)( 0.2854E+01, 0.5758E-02)( ( -0.1200E+01, 0.3914E-01)( 0.2714E+00, 0.2056E-02)( 0.6521E+00, 0.3785E-02)( 0.8866E+00, 0.3909E-02)( 0.1033E+01, 0.3472E-02)( 0.1095E-01, 0.1220E-04)( 0.2854E+01, 0.1324E-01)( ( -0.1200E+01, 0.6588E-01)( 0.2713E+00, 0.3460E-02)( 0.6521E+00, 0.6370E-02)( 0.8866E+00, 0.6578E-02)( 0.1033E+01, 0.5844E-02)( 0.1095E-01, 0.2051E-04)( 0.2854E+01, 0.2227E-01)( ( -0.1200E+01, 0.9262E-01)( 0.2713E+00, 0.4862E-02)( 0.6520E+00, 0.8952E-02)( 0.8865E+00, 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0.2149E-03)( 0.3230E+01, 0.7100E-01)( ( -0.2339E+00, 0.1318E+00)( 0.3432E+00, 0.1441E-01)( 0.7751E+00, 0.2275E-01)( 0.1006E+01, 0.2060E-01)( 0.1134E+01, 0.1649E-01)( 0.1183E-01, 0.2389E-03)( 0.3270E+01, 0.7449E-01)( ( -0.1620E+00, 0.1318E+00)( 0.3513E+00, 0.1552E-01)( 0.7877E+00, 0.2405E-01)( 0.1017E+01, 0.2147E-01)( 0.1143E+01, 0.1700E-01)( 0.1196E-01, 0.2653E-03)( 0.3311E+01, 0.7831E-01)( ( -0.9077E-01, 0.1318E+00)( 0.3599E+00, 0.1675E-01)( 0.8010E+00, 0.2549E-01)( 0.1029E+01, 0.2241E-01)( 0.1152E+01, 0.1755E-01)( 0.1211E-01, 0.2944E-03)( 0.3355E+01, 0.8249E-01)( ( -0.2059E-01, 0.1318E+00)( 0.3691E+00, 0.1815E-01)( 0.8149E+00, 0.2706E-01)( 0.1041E+01, 0.2341E-01)( 0.1162E+01, 0.1811E-01)( 0.1227E-01, 0.3266E-03)( 0.3399E+01, 0.8706E-01)( ( 0.4808E-01, 0.1318E+00)( 0.3788E+00, 0.1972E-01)( 0.8293E+00, 0.2878E-01)( 0.1054E+01, 0.2447E-01)( 0.1171E+01, 0.1871E-01)( 0.1245E-01, 0.3624E-03)( 0.3446E+01, 0.9204E-01)( ( 0.1148E+00, 0.1318E+00)( 0.3890E+00, 0.2149E-01)( 0.8442E+00, 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0.1035E+01, 0.6641E-01)( 0.1210E+01, 0.4272E-01)( 0.1281E+01, 0.2722E-01)( 0.1556E-01, 0.1320E-02)( 0.4086E+01, 0.2045E+00)( ( 0.7223E+00, 0.1318E+00)( 0.5553E+00, 0.7191E-01)( 0.1047E+01, 0.6958E-01)( 0.1217E+01, 0.4394E-01)( 0.1286E+01, 0.2770E-01)( 0.1577E-01, 0.1413E-02)( 0.4122E+01, 0.2145E+00)( ( 0.7425E+00, 0.1318E+00)( 0.5652E+00, 0.7681E-01)( 0.1057E+01, 0.7251E-01)( 0.1224E+01, 0.4503E-01)( 0.1290E+01, 0.2812E-01)( 0.1595E-01, 0.1502E-02)( 0.4153E+01, 0.2240E+00)( ( 0.7574E+00, 0.1318E+00)( 0.5728E+00, 0.8079E-01)( 0.1065E+01, 0.7483E-01)( 0.1229E+01, 0.4588E-01)( 0.1294E+01, 0.2844E-01)( 0.1608E-01, 0.1573E-02)( 0.4177E+01, 0.2315E+00)( ( 0.7499E+00, 0.1224E+00)( 0.5714E+00, 0.7385E-01)( 0.1063E+01, 0.6869E-01)( 0.1227E+01, 0.4228E-01)( 0.1292E+01, 0.2627E-01)( 0.1606E-01, 0.1449E-02)( 0.4169E+01, 0.2125E+00)( ( 0.7499E+00, 0.1035E+00)( 0.5759E+00, 0.6369E-01)( 0.1065E+01, 0.5863E-01)( 0.1228E+01, 0.3591E-01)( 0.1293E+01, 0.2227E-01)( 0.1614E-01, 0.1269E-02)( 0.4178E+01, 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: -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( -0.2645E+00, -0.1720E-03)( -0.6321E+00, -0.3142E-03)( -0.8560E+00, -0.3232E-03)( -0.9947E+00, -0.2877E-03)( -0.2133E-01, 0.3530E-05)( -0.2769E+01, -0.1094E-02)( ( -0.1200E+01, 0.1703E-01)( -0.2645E+00, -0.8737E-03)( -0.6321E+00, -0.1596E-02)( -0.8560E+00, -0.1642E-02)( -0.9947E+00, -0.1461E-02)( -0.2133E-01, 0.1793E-04)( -0.2769E+01, -0.5554E-02)( ( -0.1200E+01, 0.3914E-01)( -0.2644E+00, -0.2008E-02)( -0.6321E+00, -0.3668E-02)( -0.8560E+00, -0.3774E-02)( -0.9946E+00, -0.3359E-02)( -0.2132E-01, 0.4122E-04)( -0.2769E+01, -0.1277E-01)( ( -0.1200E+01, 0.6588E-01)( -0.2644E+00, -0.3379E-02)( -0.6320E+00, -0.6172E-02)( -0.8560E+00, -0.6350E-02)( -0.9946E+00, -0.5652E-02)( -0.2132E-01, 0.6940E-04)( -0.2768E+01, -0.2148E-01)( ( -0.1200E+01, 0.9262E-01)( -0.2643E+00, -0.4748E-02)( -0.6319E+00, -0.8674E-02)( 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0.4706E-01)( 0.5665E+00, 0.2794E-01)( 0.1029E+01, 0.2482E-01)( 0.1181E+01, 0.1508E-01)( 0.1242E+01, 0.9406E-02)( 0.2684E-01, 0.7382E-03)( 0.4045E+01, 0.7798E-01)( ( 0.7499E+00, 0.2823E-01)( 0.5680E+00, 0.1688E-01)( 0.1030E+01, 0.1494E-01)( 0.1181E+01, 0.9061E-02)( 0.1242E+01, 0.5646E-02)( 0.2688E-01, 0.4515E-03)( 0.4048E+01, 0.4697E-01)( ( 0.7499E+00, 0.9412E-02)( 0.5688E+00, 0.5654E-02)( 0.1031E+01, 0.4996E-02)( 0.1181E+01, 0.3027E-02)( 0.1242E+01, 0.1884E-02)( 0.2691E-01, 0.1549E-03)( 0.4049E+01, 0.1572E-01)( #Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kk # I1 : 75 # ISPIN : 1 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( -0.2616E+00, -0.1721E-03)( -0.6234E+00, -0.3145E-03)( -0.8432E+00, -0.3263E-03)( -0.9784E+00, -0.2933E-03)( -0.4402E-01, 0.9963E-05)( -0.2751E+01, -0.1096E-02)( ( -0.1200E+01, 0.1703E-01)( 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-0.5647E+00, -0.5598E-02)( -0.1019E+01, -0.4918E-02)( -0.1169E+01, -0.3030E-02)( -0.1228E+01, -0.1890E-02)( -0.5503E-01, -0.3300E-03)( -0.4035E+01, -0.1577E-01)( #Vac0 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kk # I1 : 75 # ISPIN : 2 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( 0.2616E+00, 0.1721E-03)( 0.6234E+00, 0.3145E-03)( 0.8432E+00, 0.3263E-03)( 0.9784E+00, 0.2933E-03)( 0.4402E-01, -0.9963E-05)( 0.2751E+01, 0.1096E-02)( ( -0.1200E+01, 0.1703E-01)( 0.2616E+00, 0.8739E-03)( 0.6234E+00, 0.1597E-02)( 0.8432E+00, 0.1657E-02)( 0.9784E+00, 0.1489E-02)( 0.4402E-01, -0.5060E-04)( 0.2751E+01, 0.5568E-02)( ( -0.1200E+01, 0.3914E-01)( 0.2616E+00, 0.2009E-02)( 0.6234E+00, 0.3672E-02)( 0.8432E+00, 0.3810E-02)( 0.9784E+00, 0.3424E-02)( 0.4402E-01, -0.1163E-03)( 0.2751E+01, 0.1280E-01)( ( -0.1200E+01, 0.6588E-01)( 0.2616E+00, 0.3380E-02)( 0.6233E+00, 0.6178E-02)( 0.8431E+00, 0.6411E-02)( 0.9783E+00, 0.5762E-02)( 0.4402E-01, -0.1959E-03)( 0.2750E+01, 0.2154E-01)( ( -0.1200E+01, 0.9262E-01)( 0.2615E+00, 0.4750E-02)( 0.6232E+00, 0.8683E-02)( 0.8431E+00, 0.9011E-02)( 0.9783E+00, 0.8100E-02)( 0.4401E-01, -0.2755E-03)( 0.2750E+01, 0.3027E-01)( ( -0.1200E+01, 0.1147E+00)( 0.2614E+00, 0.5881E-02)( 0.6231E+00, 0.1075E-01)( 0.8430E+00, 0.1116E-01)( 0.9782E+00, 0.1003E-01)( 0.4400E-01, -0.3414E-03)( 0.2750E+01, 0.3749E-01)( ( -0.1200E+01, 0.1284E+00)( 0.2614E+00, 0.6580E-02)( 0.6230E+00, 0.1203E-01)( 0.8429E+00, 0.1249E-01)( 0.9782E+00, 0.1123E-01)( 0.4399E-01, -0.3822E-03)( 0.2750E+01, 0.4195E-01)( ( -0.1198E+01, 0.1318E+00)( 0.2615E+00, 0.6758E-02)( 0.6232E+00, 0.1236E-01)( 0.8431E+00, 0.1282E-01)( 0.9783E+00, 0.1153E-01)( 0.4399E-01, -0.3914E-03)( 0.2750E+01, 0.4307E-01)( ( -0.1191E+01, 0.1318E+00)( 0.2618E+00, 0.6785E-02)( 0.6238E+00, 0.1240E-01)( 0.8438E+00, 0.1286E-01)( 0.9789E+00, 0.1155E-01)( 0.4397E-01, -0.3878E-03)( 0.2752E+01, 0.4320E-01)( ( -0.1179E+01, 0.1318E+00)( 0.2625E+00, 0.6835E-02)( 0.6250E+00, 0.1247E-01)( 0.8450E+00, 0.1291E-01)( 0.9800E+00, 0.1159E-01)( 0.4393E-01, -0.3813E-03)( 0.2756E+01, 0.4342E-01)( ( -0.1161E+01, 0.1318E+00)( 0.2634E+00, 0.6908E-02)( 0.6267E+00, 0.1257E-01)( 0.8467E+00, 0.1300E-01)( 0.9816E+00, 0.1165E-01)( 0.4388E-01, -0.3720E-03)( 0.2762E+01, 0.4376E-01)( ( -0.1138E+01, 0.1318E+00)( 0.2646E+00, 0.7005E-02)( 0.6289E+00, 0.1272E-01)( 0.8491E+00, 0.1311E-01)( 0.9837E+00, 0.1172E-01)( 0.4381E-01, -0.3597E-03)( 0.2770E+01, 0.4419E-01)( ( -0.1109E+01, 0.1318E+00)( 0.2661E+00, 0.7126E-02)( 0.6317E+00, 0.1289E-01)( 0.8519E+00, 0.1325E-01)( 0.9862E+00, 0.1182E-01)( 0.4373E-01, -0.3445E-03)( 0.2780E+01, 0.4474E-01)( ( -0.1075E+01, 0.1318E+00)( 0.2680E+00, 0.7274E-02)( 0.6350E+00, 0.1310E-01)( 0.8553E+00, 0.1342E-01)( 0.9893E+00, 0.1193E-01)( 0.4365E-01, -0.3263E-03)( 0.2791E+01, 0.4540E-01)( ( -0.1037E+01, 0.1318E+00)( 0.2701E+00, 0.7450E-02)( 0.6389E+00, 0.1335E-01)( 0.8592E+00, 0.1362E-01)( 0.9928E+00, 0.1206E-01)( 0.4356E-01, -0.3051E-03)( 0.2805E+01, 0.4618E-01)( ( -0.9938E+00, 0.1318E+00)( 0.2726E+00, 0.7656E-02)( 0.6433E+00, 0.1365E-01)( 0.8637E+00, 0.1385E-01)( 0.9967E+00, 0.1222E-01)( 0.4346E-01, -0.2807E-03)( 0.2820E+01, 0.4709E-01)( ( -0.9464E+00, 0.1318E+00)( 0.2754E+00, 0.7894E-02)( 0.6482E+00, 0.1398E-01)( 0.8687E+00, 0.1411E-01)( 0.1001E+01, 0.1239E-01)( 0.4336E-01, -0.2532E-03)( 0.2837E+01, 0.4812E-01)( ( -0.8949E+00, 0.1318E+00)( 0.2785E+00, 0.8168E-02)( 0.6538E+00, 0.1436E-01)( 0.8743E+00, 0.1441E-01)( 0.1006E+01, 0.1259E-01)( 0.4327E-01, -0.2223E-03)( 0.2856E+01, 0.4930E-01)( ( -0.8397E+00, 0.1318E+00)( 0.2820E+00, 0.8480E-02)( 0.6598E+00, 0.1479E-01)( 0.8804E+00, 0.1474E-01)( 0.1011E+01, 0.1280E-01)( 0.4318E-01, -0.1880E-03)( 0.2877E+01, 0.5062E-01)( ( -0.7810E+00, 0.1318E+00)( 0.2858E+00, 0.8835E-02)( 0.6665E+00, 0.1527E-01)( 0.8870E+00, 0.1511E-01)( 0.1017E+01, 0.1304E-01)( 0.4311E-01, -0.1500E-03)( 0.2900E+01, 0.5211E-01)( ( -0.7193E+00, 0.1318E+00)( 0.2900E+00, 0.9237E-02)( 0.6738E+00, 0.1582E-01)( 0.8942E+00, 0.1551E-01)( 0.1023E+01, 0.1330E-01)( 0.4304E-01, -0.1081E-03)( 0.2924E+01, 0.5376E-01)( ( -0.6548E+00, 0.1318E+00)( 0.2946E+00, 0.9692E-02)( 0.6816E+00, 0.1642E-01)( 0.9019E+00, 0.1596E-01)( 0.1030E+01, 0.1359E-01)( 0.4300E-01, -0.6212E-04)( 0.2951E+01, 0.5560E-01)( ( -0.5880E+00, 0.1318E+00)( 0.2996E+00, 0.1020E-01)( 0.6901E+00, 0.1709E-01)( 0.9101E+00, 0.1645E-01)( 0.1037E+01, 0.1390E-01)( 0.4298E-01, -0.1164E-04)( 0.2980E+01, 0.5763E-01)( ( -0.5194E+00, 0.1318E+00)( 0.3050E+00, 0.1078E-01)( 0.6991E+00, 0.1783E-01)( 0.9188E+00, 0.1699E-01)( 0.1044E+01, 0.1423E-01)( 0.4299E-01, 0.4370E-04)( 0.3010E+01, 0.5988E-01)( ( -0.4492E+00, 0.1318E+00)( 0.3109E+00, 0.1143E-01)( 0.7088E+00, 0.1865E-01)( 0.9279E+00, 0.1758E-01)( 0.1052E+01, 0.1459E-01)( 0.4302E-01, 0.1043E-03)( 0.3042E+01, 0.6236E-01)( ( -0.3779E+00, 0.1318E+00)( 0.3172E+00, 0.1217E-01)( 0.7191E+00, 0.1956E-01)( 0.9376E+00, 0.1821E-01)( 0.1060E+01, 0.1498E-01)( 0.4309E-01, 0.1708E-03)( 0.3077E+01, 0.6509E-01)( ( -0.3060E+00, 0.1318E+00)( 0.3241E+00, 0.1300E-01)( 0.7300E+00, 0.2056E-01)( 0.9477E+00, 0.1890E-01)( 0.1068E+01, 0.1539E-01)( 0.4320E-01, 0.2436E-03)( 0.3113E+01, 0.6809E-01)( ( -0.2339E+00, 0.1318E+00)( 0.3313E+00, 0.1393E-01)( 0.7415E+00, 0.2166E-01)( 0.9582E+00, 0.1964E-01)( 0.1077E+01, 0.1583E-01)( 0.4335E-01, 0.3236E-03)( 0.3151E+01, 0.7139E-01)( ( -0.1620E+00, 0.1318E+00)( 0.3391E+00, 0.1498E-01)( 0.7535E+00, 0.2287E-01)( 0.9691E+00, 0.2044E-01)( 0.1085E+01, 0.1629E-01)( 0.4355E-01, 0.4114E-03)( 0.3191E+01, 0.7499E-01)( ( -0.9077E-01, 0.1318E+00)( 0.3475E+00, 0.1616E-01)( 0.7662E+00, 0.2420E-01)( 0.9803E+00, 0.2130E-01)( 0.1094E+01, 0.1678E-01)( 0.4379E-01, 0.5077E-03)( 0.3232E+01, 0.7894E-01)( ( -0.2059E-01, 0.1318E+00)( 0.3563E+00, 0.1749E-01)( 0.7793E+00, 0.2565E-01)( 0.9919E+00, 0.2222E-01)( 0.1103E+01, 0.1729E-01)( 0.4408E-01, 0.6136E-03)( 0.3275E+01, 0.8325E-01)( ( 0.4808E-01, 0.1318E+00)( 0.3657E+00, 0.1898E-01)( 0.7930E+00, 0.2723E-01)( 0.1004E+01, 0.2319E-01)( 0.1112E+01, 0.1782E-01)( 0.4442E-01, 0.7299E-03)( 0.3319E+01, 0.8795E-01)( ( 0.1148E+00, 0.1318E+00)( 0.3755E+00, 0.2066E-01)( 0.8071E+00, 0.2894E-01)( 0.1016E+01, 0.2422E-01)( 0.1122E+01, 0.1837E-01)( 0.4481E-01, 0.8574E-03)( 0.3365E+01, 0.9305E-01)( ( 0.1793E+00, 0.1318E+00)( 0.3859E+00, 0.2253E-01)( 0.8215E+00, 0.3080E-01)( 0.1028E+01, 0.2530E-01)( 0.1131E+01, 0.1894E-01)( 0.4525E-01, 0.9971E-03)( 0.3411E+01, 0.9857E-01)( ( 0.2410E+00, 0.1318E+00)( 0.3967E+00, 0.2462E-01)( 0.8363E+00, 0.3279E-01)( 0.1040E+01, 0.2643E-01)( 0.1140E+01, 0.1952E-01)( 0.4574E-01, 0.1150E-02)( 0.3458E+01, 0.1045E+00)( ( 0.2997E+00, 0.1318E+00)( 0.4079E+00, 0.2694E-01)( 0.8511E+00, 0.3492E-01)( 0.1052E+01, 0.2760E-01)( 0.1148E+01, 0.2011E-01)( 0.4627E-01, 0.1316E-02)( 0.3505E+01, 0.1109E+00)( ( 0.3550E+00, 0.1318E+00)( 0.4194E+00, 0.2948E-01)( 0.8660E+00, 0.3717E-01)( 0.1063E+01, 0.2880E-01)( 0.1157E+01, 0.2070E-01)( 0.4684E-01, 0.1495E-02)( 0.3553E+01, 0.1176E+00)( ( 0.4064E+00, 0.1318E+00)( 0.4310E+00, 0.3225E-01)( 0.8808E+00, 0.3953E-01)( 0.1075E+01, 0.3002E-01)( 0.1165E+01, 0.2128E-01)( 0.4743E-01, 0.1686E-02)( 0.3599E+01, 0.1248E+00)( ( 0.4539E+00, 0.1318E+00)( 0.4427E+00, 0.3523E-01)( 0.8952E+00, 0.4195E-01)( 0.1086E+01, 0.3123E-01)( 0.1173E+01, 0.2185E-01)( 0.4805E-01, 0.1889E-02)( 0.3644E+01, 0.1322E+00)( ( 0.4969E+00, 0.1318E+00)( 0.4543E+00, 0.3837E-01)( 0.9090E+00, 0.4441E-01)( 0.1096E+01, 0.3243E-01)( 0.1180E+01, 0.2239E-01)( 0.4867E-01, 0.2099E-02)( 0.3688E+01, 0.1397E+00)( ( 0.5354E+00, 0.1318E+00)( 0.4654E+00, 0.4160E-01)( 0.9220E+00, 0.4685E-01)( 0.1106E+01, 0.3358E-01)( 0.1187E+01, 0.2291E-01)( 0.4928E-01, 0.2312E-02)( 0.3729E+01, 0.1472E+00)( ( 0.5690E+00, 0.1318E+00)( 0.4758E+00, 0.4483E-01)( 0.9340E+00, 0.4920E-01)( 0.1114E+01, 0.3465E-01)( 0.1192E+01, 0.2338E-01)( 0.4986E-01, 0.2522E-02)( 0.3766E+01, 0.1546E+00)( ( 0.5976E+00, 0.1318E+00)( 0.4853E+00, 0.4794E-01)( 0.9446E+00, 0.5138E-01)( 0.1122E+01, 0.3562E-01)( 0.1198E+01, 0.2379E-01)( 0.5039E-01, 0.2722E-02)( 0.3799E+01, 0.1615E+00)( ( 0.6209E+00, 0.1318E+00)( 0.4935E+00, 0.5077E-01)( 0.9536E+00, 0.5330E-01)( 0.1128E+01, 0.3646E-01)( 0.1202E+01, 0.2415E-01)( 0.5086E-01, 0.2902E-02)( 0.3828E+01, 0.1676E+00)( ( 0.6389E+00, 0.1318E+00)( 0.5000E+00, 0.5315E-01)( 0.9607E+00, 0.5487E-01)( 0.1133E+01, 0.3713E-01)( 0.1205E+01, 0.2443E-01)( 0.5123E-01, 0.3052E-02)( 0.3850E+01, 0.1726E+00)( ( 0.6514E+00, 0.1318E+00)( 0.5048E+00, 0.5492E-01)( 0.9659E+00, 0.5603E-01)( 0.1136E+01, 0.3761E-01)( 0.1207E+01, 0.2462E-01)( 0.5151E-01, 0.3163E-02)( 0.3866E+01, 0.1763E+00)( ( 0.6584E+00, 0.1318E+00)( 0.5075E+00, 0.5596E-01)( 0.9687E+00, 0.5669E-01)( 0.1138E+01, 0.3789E-01)( 0.1209E+01, 0.2474E-01)( 0.5166E-01, 0.3228E-02)( 0.3875E+01, 0.1785E+00)( ( 0.6635E+00, 0.1318E+00)( 0.5095E+00, 0.5673E-01)( 0.9708E+00, 0.5718E-01)( 0.1140E+01, 0.3809E-01)( 0.1210E+01, 0.2482E-01)( 0.5178E-01, 0.3276E-02)( 0.3882E+01, 0.1801E+00)( ( 0.6771E+00, 0.1318E+00)( 0.5150E+00, 0.5890E-01)( 0.9766E+00, 0.5854E-01)( 0.1144E+01, 0.3865E-01)( 0.1212E+01, 0.2505E-01)( 0.5210E-01, 0.3411E-02)( 0.3900E+01, 0.1846E+00)( ( 0.6984E+00, 0.1318E+00)( 0.5239E+00, 0.6259E-01)( 0.9859E+00, 0.6080E-01)( 0.1150E+01, 0.3955E-01)( 0.1216E+01, 0.2541E-01)( 0.5262E-01, 0.3638E-02)( 0.3929E+01, 0.1920E+00)( ( 0.7223E+00, 0.1318E+00)( 0.5345E+00, 0.6722E-01)( 0.9967E+00, 0.6353E-01)( 0.1157E+01, 0.4062E-01)( 0.1221E+01, 0.2583E-01)( 0.5323E-01, 0.3921E-02)( 0.3962E+01, 0.2011E+00)( ( 0.7425E+00, 0.1318E+00)( 0.5440E+00, 0.7163E-01)( 0.1006E+01, 0.6605E-01)( 0.1163E+01, 0.4158E-01)( 0.1225E+01, 0.2620E-01)( 0.5379E-01, 0.4188E-02)( 0.3992E+01, 0.2097E+00)( ( 0.7574E+00, 0.1318E+00)( 0.5513E+00, 0.7521E-01)( 0.1013E+01, 0.6804E-01)( 0.1168E+01, 0.4232E-01)( 0.1228E+01, 0.2648E-01)( 0.5422E-01, 0.4403E-02)( 0.4015E+01, 0.2164E+00)( ( 0.7499E+00, 0.1224E+00)( 0.5498E+00, 0.6870E-01)( 0.1011E+01, 0.6244E-01)( 0.1166E+01, 0.3899E-01)( 0.1226E+01, 0.2447E-01)( 0.5413E-01, 0.4019E-02)( 0.4007E+01, 0.1986E+00)( ( 0.7499E+00, 0.1035E+00)( 0.5538E+00, 0.5903E-01)( 0.1013E+01, 0.5316E-01)( 0.1167E+01, 0.3307E-01)( 0.1227E+01, 0.2072E-01)( 0.5437E-01, 0.3452E-02)( 0.4015E+01, 0.1694E+00)( ( 0.7499E+00, 0.8470E-01)( 0.5573E+00, 0.4894E-01)( 0.1015E+01, 0.4372E-01)( 0.1168E+01, 0.2711E-01)( 0.1227E+01, 0.1697E-01)( 0.5458E-01, 0.2862E-02)( 0.4022E+01, 0.1396E+00)( ( 0.7499E+00, 0.6588E-01)( 0.5602E+00, 0.3848E-01)( 0.1017E+01, 0.3415E-01)( 0.1168E+01, 0.2112E-01)( 0.1227E+01, 0.1320E-01)( 0.5475E-01, 0.2251E-02)( 0.4027E+01, 0.1092E+00)( ( 0.7499E+00, 0.4706E-01)( 0.5624E+00, 0.2772E-01)( 0.1018E+01, 0.2447E-01)( 0.1169E+01, 0.1511E-01)( 0.1227E+01, 0.9437E-02)( 0.5489E-01, 0.1624E-02)( 0.4031E+01, 0.7836E-01)( ( 0.7499E+00, 0.2823E-01)( 0.5639E+00, 0.1673E-01)( 0.1018E+01, 0.1472E-01)( 0.1169E+01, 0.9073E-02)( 0.1227E+01, 0.5665E-02)( 0.5498E-01, 0.9823E-03)( 0.4034E+01, 0.4717E-01)( ( 0.7499E+00, 0.9412E-02)( 0.5647E+00, 0.5598E-02)( 0.1019E+01, 0.4918E-02)( 0.1169E+01, 0.3030E-02)( 0.1228E+01, 0.1890E-02)( 0.5503E-01, 0.3300E-03)( 0.4035E+01, 0.1577E-01)( #Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kk # I1 : 76 # ISPIN : 1 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( -0.2644E+00, -0.1720E-03)( -0.6321E+00, -0.3141E-03)( -0.8560E+00, -0.3232E-03)( -0.9946E+00, -0.2877E-03)( -0.2131E-01, 0.3566E-05)( -0.2768E+01, -0.1093E-02)( ( -0.1200E+01, 0.1703E-01)( -0.2644E+00, -0.8736E-03)( -0.6321E+00, -0.1595E-02)( -0.8560E+00, -0.1641E-02)( -0.9946E+00, -0.1461E-02)( -0.2131E-01, 0.1811E-04)( -0.2768E+01, -0.5553E-02)( ( -0.1200E+01, 0.3914E-01)( -0.2644E+00, -0.2008E-02)( -0.6321E+00, -0.3667E-02)( -0.8560E+00, -0.3773E-02)( -0.9946E+00, -0.3358E-02)( -0.2131E-01, 0.4165E-04)( -0.2768E+01, -0.1276E-01)( ( -0.1200E+01, 0.6588E-01)( -0.2644E+00, 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-0.2598E-01, -0.1686E-02)( -0.3976E+01, -0.1995E+00)( ( 0.7425E+00, 0.1318E+00)( -0.5478E+00, -0.7184E-01)( -0.1018E+01, -0.6676E-01)( -0.1175E+01, -0.4145E-01)( -0.1239E+01, -0.2609E-01)( -0.2622E-01, -0.1789E-02)( -0.4006E+01, -0.2079E+00)( ( 0.7574E+00, 0.1318E+00)( -0.5551E+00, -0.7542E-01)( -0.1025E+01, -0.6877E-01)( -0.1180E+01, -0.4218E-01)( -0.1242E+01, -0.2637E-01)( -0.2641E-01, -0.1871E-02)( -0.4028E+01, -0.2146E+00)( ( 0.7499E+00, 0.1224E+00)( -0.5536E+00, -0.6889E-01)( -0.1022E+01, -0.6311E-01)( -0.1178E+01, -0.3887E-01)( -0.1241E+01, -0.2436E-01)( -0.2636E-01, -0.1709E-02)( -0.4021E+01, -0.1969E+00)( ( 0.7499E+00, 0.1035E+00)( -0.5576E+00, -0.5919E-01)( -0.1025E+01, -0.5372E-01)( -0.1179E+01, -0.3296E-01)( -0.1241E+01, -0.2063E-01)( -0.2646E-01, -0.1463E-02)( -0.4028E+01, -0.1680E+00)( ( 0.7499E+00, 0.8470E-01)( -0.5611E+00, -0.4907E-01)( -0.1027E+01, -0.4418E-01)( -0.1179E+01, -0.2702E-01)( -0.1241E+01, -0.1689E-01)( -0.2653E-01, -0.1209E-02)( -0.4035E+01, -0.1384E+00)( ( 0.7499E+00, 0.6588E-01)( -0.5640E+00, -0.3858E-01)( -0.1028E+01, -0.3451E-01)( -0.1180E+01, -0.2105E-01)( -0.1241E+01, -0.1315E-01)( -0.2660E-01, -0.9483E-03)( -0.4040E+01, -0.1082E+00)( ( 0.7499E+00, 0.4706E-01)( -0.5662E+00, -0.2778E-01)( -0.1029E+01, -0.2473E-01)( -0.1180E+01, -0.1505E-01)( -0.1242E+01, -0.9395E-02)( -0.2665E-01, -0.6815E-03)( -0.4044E+01, -0.7764E-01)( ( 0.7499E+00, 0.2823E-01)( -0.5677E+00, -0.1677E-01)( -0.1030E+01, -0.1487E-01)( -0.1181E+01, -0.9040E-02)( -0.1242E+01, -0.5640E-02)( -0.2668E-01, -0.4104E-03)( -0.4047E+01, -0.4673E-01)( ( 0.7499E+00, 0.9412E-02)( -0.5685E+00, -0.5607E-02)( -0.1030E+01, -0.4967E-02)( -0.1181E+01, -0.3018E-02)( -0.1242E+01, -0.1881E-02)( -0.2670E-01, -0.1366E-03)( -0.4048E+01, -0.1561E-01)( #Vac0 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kk # I1 : 76 # ISPIN : 2 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( 0.2644E+00, 0.1720E-03)( 0.6321E+00, 0.3141E-03)( 0.8560E+00, 0.3232E-03)( 0.9946E+00, 0.2877E-03)( 0.2131E-01, -0.3566E-05)( 0.2768E+01, 0.1093E-02)( ( -0.1200E+01, 0.1703E-01)( 0.2644E+00, 0.8736E-03)( 0.6321E+00, 0.1595E-02)( 0.8560E+00, 0.1641E-02)( 0.9946E+00, 0.1461E-02)( 0.2131E-01, -0.1811E-04)( 0.2768E+01, 0.5553E-02)( ( -0.1200E+01, 0.3914E-01)( 0.2644E+00, 0.2008E-02)( 0.6321E+00, 0.3667E-02)( 0.8560E+00, 0.3773E-02)( 0.9946E+00, 0.3358E-02)( 0.2131E-01, -0.4165E-04)( 0.2768E+01, 0.1276E-01)( ( -0.1200E+01, 0.6588E-01)( 0.2644E+00, 0.3378E-02)( 0.6320E+00, 0.6171E-02)( 0.8559E+00, 0.6350E-02)( 0.9946E+00, 0.5652E-02)( 0.2130E-01, -0.7012E-04)( 0.2768E+01, 0.2148E-01)( ( -0.1200E+01, 0.9262E-01)( 0.2643E+00, 0.4747E-02)( 0.6319E+00, 0.8673E-02)( 0.8558E+00, 0.8925E-02)( 0.9945E+00, 0.7945E-02)( 0.2130E-01, -0.9864E-04)( 0.2768E+01, 0.3019E-01)( ( -0.1200E+01, 0.1147E+00)( 0.2642E+00, 0.5878E-02)( 0.6318E+00, 0.1074E-01)( 0.8558E+00, 0.1105E-01)( 0.9945E+00, 0.9840E-02)( 0.2130E-01, -0.1223E-03)( 0.2768E+01, 0.3739E-01)( ( -0.1200E+01, 0.1284E+00)( 0.2642E+00, 0.6577E-02)( 0.6317E+00, 0.1202E-01)( 0.8557E+00, 0.1237E-01)( 0.9944E+00, 0.1101E-01)( 0.2129E-01, -0.1369E-03)( 0.2767E+01, 0.4184E-01)( ( -0.1198E+01, 0.1318E+00)( 0.2643E+00, 0.6755E-02)( 0.6319E+00, 0.1234E-01)( 0.8558E+00, 0.1270E-01)( 0.9945E+00, 0.1130E-01)( 0.2129E-01, -0.1401E-03)( 0.2768E+01, 0.4296E-01)( ( -0.1191E+01, 0.1318E+00)( 0.2646E+00, 0.6782E-02)( 0.6325E+00, 0.1238E-01)( 0.8565E+00, 0.1273E-01)( 0.9951E+00, 0.1133E-01)( 0.2128E-01, -0.1384E-03)( 0.2770E+01, 0.4309E-01)( ( -0.1179E+01, 0.1318E+00)( 0.2653E+00, 0.6833E-02)( 0.6337E+00, 0.1246E-01)( 0.8577E+00, 0.1279E-01)( 0.9962E+00, 0.1137E-01)( 0.2127E-01, -0.1355E-03)( 0.2774E+01, 0.4332E-01)( ( -0.1161E+01, 0.1318E+00)( 0.2662E+00, 0.6906E-02)( 0.6354E+00, 0.1256E-01)( 0.8595E+00, 0.1288E-01)( 0.9978E+00, 0.1143E-01)( 0.2125E-01, -0.1311E-03)( 0.2780E+01, 0.4365E-01)( ( -0.1138E+01, 0.1318E+00)( 0.2674E+00, 0.7004E-02)( 0.6376E+00, 0.1271E-01)( 0.8618E+00, 0.1299E-01)( 0.9998E+00, 0.1151E-01)( 0.2123E-01, -0.1255E-03)( 0.2788E+01, 0.4409E-01)( ( -0.1109E+01, 0.1318E+00)( 0.2690E+00, 0.7127E-02)( 0.6404E+00, 0.1288E-01)( 0.8646E+00, 0.1314E-01)( 0.1002E+01, 0.1161E-01)( 0.2120E-01, -0.1184E-03)( 0.2797E+01, 0.4464E-01)( ( -0.1075E+01, 0.1318E+00)( 0.2708E+00, 0.7276E-02)( 0.6437E+00, 0.1310E-01)( 0.8680E+00, 0.1331E-01)( 0.1005E+01, 0.1172E-01)( 0.2117E-01, -0.1100E-03)( 0.2809E+01, 0.4530E-01)( ( -0.1037E+01, 0.1318E+00)( 0.2729E+00, 0.7453E-02)( 0.6476E+00, 0.1336E-01)( 0.8719E+00, 0.1351E-01)( 0.1009E+01, 0.1186E-01)( 0.2114E-01, -0.1002E-03)( 0.2822E+01, 0.4608E-01)( ( -0.9938E+00, 0.1318E+00)( 0.2754E+00, 0.7660E-02)( 0.6520E+00, 0.1365E-01)( 0.8763E+00, 0.1375E-01)( 0.1013E+01, 0.1202E-01)( 0.2111E-01, -0.8895E-04)( 0.2837E+01, 0.4699E-01)( ( -0.9464E+00, 0.1318E+00)( 0.2782E+00, 0.7901E-02)( 0.6569E+00, 0.1399E-01)( 0.8813E+00, 0.1401E-01)( 0.1017E+01, 0.1220E-01)( 0.2108E-01, -0.7619E-04)( 0.2854E+01, 0.4802E-01)( ( -0.8949E+00, 0.1318E+00)( 0.2813E+00, 0.8176E-02)( 0.6625E+00, 0.1438E-01)( 0.8868E+00, 0.1431E-01)( 0.1022E+01, 0.1240E-01)( 0.2105E-01, -0.6189E-04)( 0.2873E+01, 0.4920E-01)( ( -0.8397E+00, 0.1318E+00)( 0.2848E+00, 0.8491E-02)( 0.6686E+00, 0.1482E-01)( 0.8929E+00, 0.1465E-01)( 0.1027E+01, 0.1262E-01)( 0.2103E-01, -0.4597E-04)( 0.2894E+01, 0.5053E-01)( ( -0.7810E+00, 0.1318E+00)( 0.2886E+00, 0.8848E-02)( 0.6752E+00, 0.1531E-01)( 0.8995E+00, 0.1502E-01)( 0.1033E+01, 0.1286E-01)( 0.2101E-01, -0.2836E-04)( 0.2917E+01, 0.5201E-01)( ( -0.7193E+00, 0.1318E+00)( 0.2928E+00, 0.9253E-02)( 0.6825E+00, 0.1586E-01)( 0.9066E+00, 0.1543E-01)( 0.1039E+01, 0.1313E-01)( 0.2100E-01, -0.8947E-05)( 0.2942E+01, 0.5366E-01)( ( -0.6548E+00, 0.1318E+00)( 0.2974E+00, 0.9711E-02)( 0.6904E+00, 0.1647E-01)( 0.9142E+00, 0.1589E-01)( 0.1045E+01, 0.1342E-01)( 0.2100E-01, 0.1238E-04)( 0.2968E+01, 0.5550E-01)( ( -0.5880E+00, 0.1318E+00)( 0.3025E+00, 0.1023E-01)( 0.6989E+00, 0.1715E-01)( 0.9224E+00, 0.1638E-01)( 0.1052E+01, 0.1374E-01)( 0.2102E-01, 0.3576E-04)( 0.2997E+01, 0.5753E-01)( ( -0.5194E+00, 0.1318E+00)( 0.3079E+00, 0.1081E-01)( 0.7080E+00, 0.1790E-01)( 0.9310E+00, 0.1693E-01)( 0.1059E+01, 0.1408E-01)( 0.2104E-01, 0.6135E-04)( 0.3027E+01, 0.5978E-01)( ( -0.4492E+00, 0.1318E+00)( 0.3138E+00, 0.1147E-01)( 0.7177E+00, 0.1874E-01)( 0.9402E+00, 0.1752E-01)( 0.1067E+01, 0.1444E-01)( 0.2108E-01, 0.8934E-04)( 0.3060E+01, 0.6225E-01)( ( -0.3779E+00, 0.1318E+00)( 0.3201E+00, 0.1220E-01)( 0.7280E+00, 0.1966E-01)( 0.9498E+00, 0.1816E-01)( 0.1075E+01, 0.1484E-01)( 0.2113E-01, 0.1200E-03)( 0.3094E+01, 0.6498E-01)( ( -0.3060E+00, 0.1318E+00)( 0.3270E+00, 0.1304E-01)( 0.7389E+00, 0.2067E-01)( 0.9599E+00, 0.1885E-01)( 0.1083E+01, 0.1525E-01)( 0.2121E-01, 0.1534E-03)( 0.3130E+01, 0.6797E-01)( ( -0.2339E+00, 0.1318E+00)( 0.3343E+00, 0.1397E-01)( 0.7505E+00, 0.2179E-01)( 0.9704E+00, 0.1960E-01)( 0.1091E+01, 0.1570E-01)( 0.2130E-01, 0.1900E-03)( 0.3168E+01, 0.7125E-01)( ( -0.1620E+00, 0.1318E+00)( 0.3421E+00, 0.1503E-01)( 0.7626E+00, 0.2301E-01)( 0.9812E+00, 0.2041E-01)( 0.1100E+01, 0.1617E-01)( 0.2141E-01, 0.2300E-03)( 0.3208E+01, 0.7485E-01)( ( -0.9077E-01, 0.1318E+00)( 0.3505E+00, 0.1622E-01)( 0.7754E+00, 0.2436E-01)( 0.9925E+00, 0.2127E-01)( 0.1109E+01, 0.1666E-01)( 0.2154E-01, 0.2736E-03)( 0.3249E+01, 0.7878E-01)( ( -0.2059E-01, 0.1318E+00)( 0.3593E+00, 0.1755E-01)( 0.7886E+00, 0.2583E-01)( 0.1004E+01, 0.2219E-01)( 0.1118E+01, 0.1718E-01)( 0.2170E-01, 0.3214E-03)( 0.3292E+01, 0.8307E-01)( ( 0.4808E-01, 0.1318E+00)( 0.3687E+00, 0.1906E-01)( 0.8024E+00, 0.2743E-01)( 0.1016E+01, 0.2316E-01)( 0.1127E+01, 0.1771E-01)( 0.2188E-01, 0.3734E-03)( 0.3336E+01, 0.8773E-01)( ( 0.1148E+00, 0.1318E+00)( 0.3786E+00, 0.2074E-01)( 0.8166E+00, 0.2917E-01)( 0.1028E+01, 0.2420E-01)( 0.1136E+01, 0.1827E-01)( 0.2207E-01, 0.4301E-03)( 0.3381E+01, 0.9280E-01)( ( 0.1793E+00, 0.1318E+00)( 0.3890E+00, 0.2262E-01)( 0.8311E+00, 0.3105E-01)( 0.1040E+01, 0.2528E-01)( 0.1145E+01, 0.1884E-01)( 0.2229E-01, 0.4917E-03)( 0.3427E+01, 0.9828E-01)( ( 0.2410E+00, 0.1318E+00)( 0.3999E+00, 0.2472E-01)( 0.8460E+00, 0.3307E-01)( 0.1052E+01, 0.2641E-01)( 0.1154E+01, 0.1942E-01)( 0.2253E-01, 0.5583E-03)( 0.3474E+01, 0.1042E+00)( ( 0.2997E+00, 0.1318E+00)( 0.4111E+00, 0.2704E-01)( 0.8610E+00, 0.3522E-01)( 0.1064E+01, 0.2758E-01)( 0.1163E+01, 0.2001E-01)( 0.2279E-01, 0.6300E-03)( 0.3521E+01, 0.1105E+00)( ( 0.3550E+00, 0.1318E+00)( 0.4227E+00, 0.2960E-01)( 0.8760E+00, 0.3750E-01)( 0.1075E+01, 0.2878E-01)( 0.1171E+01, 0.2060E-01)( 0.2306E-01, 0.7067E-03)( 0.3569E+01, 0.1172E+00)( ( 0.4064E+00, 0.1318E+00)( 0.4344E+00, 0.3238E-01)( 0.8909E+00, 0.3989E-01)( 0.1087E+01, 0.2999E-01)( 0.1180E+01, 0.2119E-01)( 0.2335E-01, 0.7878E-03)( 0.3615E+01, 0.1242E+00)( ( 0.4539E+00, 0.1318E+00)( 0.4461E+00, 0.3536E-01)( 0.9054E+00, 0.4235E-01)( 0.1098E+01, 0.3120E-01)( 0.1187E+01, 0.2175E-01)( 0.2363E-01, 0.8726E-03)( 0.3660E+01, 0.1315E+00)( ( 0.4969E+00, 0.1318E+00)( 0.4577E+00, 0.3851E-01)( 0.9194E+00, 0.4484E-01)( 0.1108E+01, 0.3239E-01)( 0.1194E+01, 0.2230E-01)( 0.2392E-01, 0.9598E-03)( 0.3703E+01, 0.1390E+00)( ( 0.5354E+00, 0.1318E+00)( 0.4688E+00, 0.4175E-01)( 0.9325E+00, 0.4731E-01)( 0.1118E+01, 0.3353E-01)( 0.1201E+01, 0.2281E-01)( 0.2420E-01, 0.1047E-02)( 0.3744E+01, 0.1465E+00)( ( 0.5690E+00, 0.1318E+00)( 0.4793E+00, 0.4500E-01)( 0.9446E+00, 0.4969E-01)( 0.1126E+01, 0.3460E-01)( 0.1207E+01, 0.2328E-01)( 0.2447E-01, 0.1133E-02)( 0.3781E+01, 0.1537E+00)( ( 0.5976E+00, 0.1318E+00)( 0.4888E+00, 0.4811E-01)( 0.9553E+00, 0.5189E-01)( 0.1134E+01, 0.3556E-01)( 0.1212E+01, 0.2370E-01)( 0.2471E-01, 0.1214E-02)( 0.3814E+01, 0.1605E+00)( ( 0.6209E+00, 0.1318E+00)( 0.4970E+00, 0.5094E-01)( 0.9644E+00, 0.5384E-01)( 0.1140E+01, 0.3639E-01)( 0.1216E+01, 0.2405E-01)( 0.2492E-01, 0.1286E-02)( 0.3842E+01, 0.1665E+00)( ( 0.6389E+00, 0.1318E+00)( 0.5036E+00, 0.5333E-01)( 0.9716E+00, 0.5544E-01)( 0.1145E+01, 0.3705E-01)( 0.1219E+01, 0.2433E-01)( 0.2509E-01, 0.1346E-02)( 0.3865E+01, 0.1715E+00)( ( 0.6514E+00, 0.1318E+00)( 0.5084E+00, 0.5511E-01)( 0.9768E+00, 0.5660E-01)( 0.1148E+01, 0.3753E-01)( 0.1222E+01, 0.2453E-01)( 0.2521E-01, 0.1390E-02)( 0.3880E+01, 0.1752E+00)( ( 0.6584E+00, 0.1318E+00)( 0.5111E+00, 0.5614E-01)( 0.9797E+00, 0.5728E-01)( 0.1150E+01, 0.3780E-01)( 0.1223E+01, 0.2464E-01)( 0.2528E-01, 0.1416E-02)( 0.3889E+01, 0.1773E+00)( ( 0.6635E+00, 0.1318E+00)( 0.5131E+00, 0.5691E-01)( 0.9818E+00, 0.5777E-01)( 0.1152E+01, 0.3800E-01)( 0.1224E+01, 0.2472E-01)( 0.2533E-01, 0.1434E-02)( 0.3896E+01, 0.1788E+00)( ( 0.6771E+00, 0.1318E+00)( 0.5187E+00, 0.5910E-01)( 0.9877E+00, 0.5916E-01)( 0.1156E+01, 0.3856E-01)( 0.1226E+01, 0.2495E-01)( 0.2547E-01, 0.1488E-02)( 0.3914E+01, 0.1832E+00)( ( 0.6984E+00, 0.1318E+00)( 0.5276E+00, 0.6279E-01)( 0.9971E+00, 0.6144E-01)( 0.1162E+01, 0.3945E-01)( 0.1230E+01, 0.2531E-01)( 0.2570E-01, 0.1577E-02)( 0.3943E+01, 0.1906E+00)( ( 0.7223E+00, 0.1318E+00)( 0.5382E+00, 0.6742E-01)( 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-0.4620E-03)( -0.4183E+01, -0.8144E-01)( ( 0.7499E+00, 0.2823E-01)( -0.5834E+00, -0.1734E-01)( -0.1067E+01, -0.1572E-01)( -0.1227E+01, -0.9652E-02)( -0.1292E+01, -0.6018E-02)( -0.1587E-01, -0.2781E-03)( -0.4185E+01, -0.4901E-01)( ( 0.7499E+00, 0.9412E-02)( -0.5842E+00, -0.5800E-02)( -0.1068E+01, -0.5251E-02)( -0.1227E+01, -0.3222E-02)( -0.1292E+01, -0.2007E-02)( -0.1588E-01, -0.9255E-04)( -0.4187E+01, -0.1637E-01)( #Vac0 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kk # I1 : 77 # ISPIN : 2 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( 0.2712E+00, 0.1758E-03)( 0.6517E+00, 0.3236E-03)( 0.8860E+00, 0.3342E-03)( 0.1032E+01, 0.2970E-03)( 0.1101E-01, 0.8305E-06)( 0.2852E+01, 0.1131E-02)( ( -0.1200E+01, 0.1703E-01)( 0.2712E+00, 0.8929E-03)( 0.6517E+00, 0.1643E-02)( 0.8860E+00, 0.1697E-02)( 0.1032E+01, 0.1508E-02)( 0.1101E-01, 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#Vac0 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kk # I1 : 78 # ISPIN : 2 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( 0.2610E+00, 0.1746E-03)( 0.6211E+00, 0.3230E-03)( 0.8374E+00, 0.3407E-03)( 0.9687E+00, 0.3148E-03)( 0.6262E-01, -0.3049E-04)( 0.2751E+01, 0.1123E-02)( ( -0.1200E+01, 0.1703E-01)( 0.2610E+00, 0.8866E-03)( 0.6211E+00, 0.1640E-02)( 0.8374E+00, 0.1730E-02)( 0.9687E+00, 0.1599E-02)( 0.6262E-01, -0.1549E-03)( 0.2751E+01, 0.5701E-02)( ( -0.1200E+01, 0.3914E-01)( 0.2609E+00, 0.2038E-02)( 0.6211E+00, 0.3770E-02)( 0.8374E+00, 0.3977E-02)( 0.9687E+00, 0.3676E-02)( 0.6261E-01, -0.3560E-03)( 0.2751E+01, 0.1310E-01)( ( -0.1200E+01, 0.6588E-01)( 0.2609E+00, 0.3429E-02)( 0.6210E+00, 0.6344E-02)( 0.8374E+00, 0.6693E-02)( 0.9687E+00, 0.6186E-02)( 0.6260E-01, -0.5992E-03)( 0.2751E+01, 0.2205E-01)( ( -0.1200E+01, 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exc: Vosko,Wilk,Nusair #serial: kk # I1 : 79 # ISPIN : 1 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( -0.2615E+00, -0.1744E-03)( -0.6226E+00, -0.3227E-03)( -0.8387E+00, -0.3397E-03)( -0.9703E+00, -0.3142E-03)( -0.5575E-01, 0.3112E-04)( -0.2749E+01, -0.1120E-02)( ( -0.1200E+01, 0.1703E-01)( -0.2615E+00, -0.8858E-03)( -0.6226E+00, -0.1639E-02)( -0.8387E+00, -0.1725E-02)( -0.9703E+00, -0.1596E-02)( -0.5575E-01, 0.1581E-03)( -0.2749E+01, -0.5688E-02)( ( -0.1200E+01, 0.3914E-01)( -0.2614E+00, -0.2036E-02)( -0.6226E+00, -0.3767E-02)( -0.8387E+00, -0.3966E-02)( -0.9702E+00, -0.3669E-02)( -0.5575E-01, 0.3634E-03)( -0.2749E+01, -0.1307E-01)( ( -0.1200E+01, 0.6588E-01)( -0.2614E+00, -0.3426E-02)( -0.6225E+00, -0.6339E-02)( -0.8387E+00, -0.6674E-02)( -0.9702E+00, -0.6174E-02)( -0.5574E-01, 0.6116E-03)( -0.2749E+01, -0.2200E-01)( ( 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-0.4053E+01, -0.1138E+00)( ( 0.7499E+00, 0.4706E-01)( -0.5677E+00, -0.2893E-01)( -0.1027E+01, -0.2556E-01)( -0.1172E+01, -0.1546E-01)( -0.1230E+01, -0.9732E-02)( -0.6178E-01, -0.1986E-02)( -0.4058E+01, -0.8168E-01)( ( 0.7499E+00, 0.2823E-01)( -0.5694E+00, -0.1747E-01)( -0.1028E+01, -0.1537E-01)( -0.1172E+01, -0.9286E-02)( -0.1230E+01, -0.5842E-02)( -0.6189E-01, -0.1197E-02)( -0.4061E+01, -0.4917E-01)( ( 0.7499E+00, 0.9412E-02)( -0.5702E+00, -0.5846E-02)( -0.1028E+01, -0.5134E-02)( -0.1172E+01, -0.3100E-02)( -0.1230E+01, -0.1949E-02)( -0.6195E-01, -0.3990E-03)( -0.4062E+01, -0.1643E-01)( #Vac0 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kk # I1 : 79 # ISPIN : 2 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( 0.2615E+00, 0.1744E-03)( 0.6226E+00, 0.3227E-03)( 0.8387E+00, 0.3397E-03)( 0.9703E+00, 0.3142E-03)( 0.5575E-01, -0.3112E-04)( 0.2749E+01, 0.1120E-02)( ( -0.1200E+01, 0.1703E-01)( 0.2615E+00, 0.8858E-03)( 0.6226E+00, 0.1639E-02)( 0.8387E+00, 0.1725E-02)( 0.9703E+00, 0.1596E-02)( 0.5575E-01, -0.1581E-03)( 0.2749E+01, 0.5688E-02)( ( -0.1200E+01, 0.3914E-01)( 0.2614E+00, 0.2036E-02)( 0.6226E+00, 0.3767E-02)( 0.8387E+00, 0.3966E-02)( 0.9702E+00, 0.3669E-02)( 0.5575E-01, -0.3634E-03)( 0.2749E+01, 0.1307E-01)( ( -0.1200E+01, 0.6588E-01)( 0.2614E+00, 0.3426E-02)( 0.6225E+00, 0.6339E-02)( 0.8387E+00, 0.6674E-02)( 0.9702E+00, 0.6174E-02)( 0.5574E-01, -0.6116E-03)( 0.2749E+01, 0.2200E-01)( ( -0.1200E+01, 0.9262E-01)( 0.2613E+00, 0.4814E-02)( 0.6224E+00, 0.8910E-02)( 0.8386E+00, 0.9381E-02)( 0.9702E+00, 0.8679E-02)( 0.5572E-01, -0.8599E-03)( 0.2748E+01, 0.3092E-01)( ( -0.1200E+01, 0.1147E+00)( 0.2613E+00, 0.5961E-02)( 0.6223E+00, 0.1103E-01)( 0.8385E+00, 0.1162E-01)( 0.9701E+00, 0.1075E-01)( 0.5571E-01, -0.1065E-02)( 0.2748E+01, 0.3830E-01)( ( -0.1200E+01, 0.1284E+00)( 0.2612E+00, 0.6669E-02)( 0.6223E+00, 0.1235E-01)( 0.8385E+00, 0.1300E-01)( 0.9701E+00, 0.1203E-01)( 0.5569E-01, -0.1192E-02)( 0.2748E+01, 0.4285E-01)( ( -0.1198E+01, 0.1318E+00)( 0.2613E+00, 0.6849E-02)( 0.6224E+00, 0.1268E-01)( 0.8386E+00, 0.1335E-01)( 0.9702E+00, 0.1235E-01)( 0.5568E-01, -0.1222E-02)( 0.2748E+01, 0.4400E-01)( ( -0.1191E+01, 0.1318E+00)( 0.2617E+00, 0.6877E-02)( 0.6231E+00, 0.1272E-01)( 0.8393E+00, 0.1338E-01)( 0.9709E+00, 0.1237E-01)( 0.5561E-01, -0.1216E-02)( 0.2751E+01, 0.4413E-01)( ( -0.1179E+01, 0.1318E+00)( 0.2623E+00, 0.6927E-02)( 0.6243E+00, 0.1279E-01)( 0.8406E+00, 0.1344E-01)( 0.9721E+00, 0.1241E-01)( 0.5550E-01, -0.1204E-02)( 0.2755E+01, 0.4435E-01)( ( -0.1161E+01, 0.1318E+00)( 0.2633E+00, 0.6999E-02)( 0.6260E+00, 0.1290E-01)( 0.8424E+00, 0.1352E-01)( 0.9737E+00, 0.1246E-01)( 0.5533E-01, -0.1187E-02)( 0.2761E+01, 0.4469E-01)( ( -0.1138E+01, 0.1318E+00)( 0.2645E+00, 0.7096E-02)( 0.6283E+00, 0.1304E-01)( 0.8448E+00, 0.1363E-01)( 0.9760E+00, 0.1253E-01)( 0.5512E-01, -0.1166E-02)( 0.2769E+01, 0.4512E-01)( ( -0.1109E+01, 0.1318E+00)( 0.2660E+00, 0.7217E-02)( 0.6312E+00, 0.1321E-01)( 0.8478E+00, 0.1376E-01)( 0.9787E+00, 0.1262E-01)( 0.5487E-01, -0.1139E-02)( 0.2779E+01, 0.4567E-01)( ( -0.1075E+01, 0.1318E+00)( 0.2679E+00, 0.7365E-02)( 0.6346E+00, 0.1342E-01)( 0.8513E+00, 0.1393E-01)( 0.9819E+00, 0.1272E-01)( 0.5459E-01, -0.1108E-02)( 0.2790E+01, 0.4633E-01)( ( -0.1037E+01, 0.1318E+00)( 0.2701E+00, 0.7540E-02)( 0.6385E+00, 0.1367E-01)( 0.8554E+00, 0.1412E-01)( 0.9856E+00, 0.1285E-01)( 0.5427E-01, -0.1072E-02)( 0.2804E+01, 0.4711E-01)( ( -0.9938E+00, 0.1318E+00)( 0.2726E+00, 0.7746E-02)( 0.6430E+00, 0.1396E-01)( 0.8600E+00, 0.1435E-01)( 0.9899E+00, 0.1299E-01)( 0.5392E-01, -0.1031E-02)( 0.2819E+01, 0.4801E-01)( ( -0.9464E+00, 0.1318E+00)( 0.2754E+00, 0.7984E-02)( 0.6481E+00, 0.1430E-01)( 0.8652E+00, 0.1460E-01)( 0.9946E+00, 0.1315E-01)( 0.5356E-01, -0.9852E-03)( 0.2837E+01, 0.4905E-01)( ( -0.8949E+00, 0.1318E+00)( 0.2785E+00, 0.8257E-02)( 0.6537E+00, 0.1468E-01)( 0.8710E+00, 0.1489E-01)( 0.9997E+00, 0.1334E-01)( 0.5319E-01, -0.9349E-03)( 0.2856E+01, 0.5023E-01)( ( -0.8397E+00, 0.1318E+00)( 0.2820E+00, 0.8570E-02)( 0.6599E+00, 0.1511E-01)( 0.8773E+00, 0.1521E-01)( 0.1005E+01, 0.1354E-01)( 0.5280E-01, -0.8799E-03)( 0.2877E+01, 0.5156E-01)( ( -0.7810E+00, 0.1318E+00)( 0.2859E+00, 0.8925E-02)( 0.6668E+00, 0.1560E-01)( 0.8841E+00, 0.1558E-01)( 0.1011E+01, 0.1377E-01)( 0.5242E-01, -0.8200E-03)( 0.2901E+01, 0.5305E-01)( ( -0.7193E+00, 0.1318E+00)( 0.2902E+00, 0.9328E-02)( 0.6742E+00, 0.1614E-01)( 0.8915E+00, 0.1598E-01)( 0.1018E+01, 0.1402E-01)( 0.5205E-01, -0.7552E-03)( 0.2926E+01, 0.5471E-01)( ( -0.6548E+00, 0.1318E+00)( 0.2948E+00, 0.9784E-02)( 0.6822E+00, 0.1675E-01)( 0.8994E+00, 0.1642E-01)( 0.1025E+01, 0.1430E-01)( 0.5170E-01, -0.6853E-03)( 0.2953E+01, 0.5656E-01)( ( -0.5880E+00, 0.1318E+00)( 0.2999E+00, 0.1030E-01)( 0.6908E+00, 0.1742E-01)( 0.9078E+00, 0.1691E-01)( 0.1032E+01, 0.1459E-01)( 0.5137E-01, -0.6099E-03)( 0.2982E+01, 0.5861E-01)( ( -0.5194E+00, 0.1318E+00)( 0.3053E+00, 0.1088E-01)( 0.7000E+00, 0.1817E-01)( 0.9168E+00, 0.1744E-01)( 0.1040E+01, 0.1492E-01)( 0.5107E-01, -0.5286E-03)( 0.3013E+01, 0.6088E-01)( ( -0.4492E+00, 0.1318E+00)( 0.3113E+00, 0.1154E-01)( 0.7099E+00, 0.1900E-01)( 0.9262E+00, 0.1802E-01)( 0.1048E+01, 0.1527E-01)( 0.5081E-01, -0.4409E-03)( 0.3046E+01, 0.6339E-01)( ( -0.3779E+00, 0.1318E+00)( 0.3177E+00, 0.1227E-01)( 0.7204E+00, 0.1992E-01)( 0.9361E+00, 0.1865E-01)( 0.1056E+01, 0.1565E-01)( 0.5059E-01, -0.3462E-03)( 0.3081E+01, 0.6615E-01)( ( -0.3060E+00, 0.1318E+00)( 0.3245E+00, 0.1311E-01)( 0.7314E+00, 0.2094E-01)( 0.9464E+00, 0.1934E-01)( 0.1065E+01, 0.1605E-01)( 0.5043E-01, -0.2438E-03)( 0.3118E+01, 0.6919E-01)( ( -0.2339E+00, 0.1318E+00)( 0.3319E+00, 0.1405E-01)( 0.7431E+00, 0.2206E-01)( 0.9571E+00, 0.2008E-01)( 0.1074E+01, 0.1648E-01)( 0.5032E-01, -0.1326E-03)( 0.3156E+01, 0.7254E-01)( ( -0.1620E+00, 0.1318E+00)( 0.3397E+00, 0.1511E-01)( 0.7554E+00, 0.2329E-01)( 0.9683E+00, 0.2088E-01)( 0.1083E+01, 0.1694E-01)( 0.5027E-01, -0.1169E-04)( 0.3197E+01, 0.7621E-01)( ( -0.9077E-01, 0.1318E+00)( 0.3481E+00, 0.1630E-01)( 0.7683E+00, 0.2465E-01)( 0.9798E+00, 0.2175E-01)( 0.1092E+01, 0.1742E-01)( 0.5029E-01, 0.1201E-03)( 0.3239E+01, 0.8024E-01)( ( -0.2059E-01, 0.1318E+00)( 0.3570E+00, 0.1765E-01)( 0.7817E+00, 0.2613E-01)( 0.9915E+00, 0.2267E-01)( 0.1101E+01, 0.1793E-01)( 0.5038E-01, 0.2642E-03)( 0.3282E+01, 0.8464E-01)( ( 0.4808E-01, 0.1318E+00)( 0.3665E+00, 0.1916E-01)( 0.7956E+00, 0.2775E-01)( 0.1004E+01, 0.2365E-01)( 0.1111E+01, 0.1846E-01)( 0.5055E-01, 0.4220E-03)( 0.3327E+01, 0.8945E-01)( ( 0.1148E+00, 0.1318E+00)( 0.3765E+00, 0.2087E-01)( 0.8100E+00, 0.2952E-01)( 0.1016E+01, 0.2469E-01)( 0.1120E+01, 0.1902E-01)( 0.5079E-01, 0.5948E-03)( 0.3373E+01, 0.9469E-01)( ( 0.1793E+00, 0.1318E+00)( 0.3869E+00, 0.2278E-01)( 0.8247E+00, 0.3143E-01)( 0.1028E+01, 0.2578E-01)( 0.1130E+01, 0.1959E-01)( 0.5111E-01, 0.7840E-03)( 0.3421E+01, 0.1004E+00)( ( 0.2410E+00, 0.1318E+00)( 0.3978E+00, 0.2492E-01)( 0.8398E+00, 0.3350E-01)( 0.1040E+01, 0.2693E-01)( 0.1139E+01, 0.2017E-01)( 0.5150E-01, 0.9909E-03)( 0.3468E+01, 0.1065E+00)( ( 0.2997E+00, 0.1318E+00)( 0.4092E+00, 0.2729E-01)( 0.8550E+00, 0.3571E-01)( 0.1052E+01, 0.2812E-01)( 0.1148E+01, 0.2076E-01)( 0.5197E-01, 0.1216E-02)( 0.3517E+01, 0.1131E+00)( ( 0.3550E+00, 0.1318E+00)( 0.4208E+00, 0.2990E-01)( 0.8702E+00, 0.3806E-01)( 0.1064E+01, 0.2935E-01)( 0.1157E+01, 0.2136E-01)( 0.5250E-01, 0.1460E-02)( 0.3565E+01, 0.1201E+00)( ( 0.4064E+00, 0.1318E+00)( 0.4326E+00, 0.3276E-01)( 0.8853E+00, 0.4052E-01)( 0.1076E+01, 0.3059E-01)( 0.1165E+01, 0.2195E-01)( 0.5309E-01, 0.1721E-02)( 0.3612E+01, 0.1275E+00)( ( 0.4539E+00, 0.1318E+00)( 0.4445E+00, 0.3584E-01)( 0.9000E+00, 0.4307E-01)( 0.1087E+01, 0.3183E-01)( 0.1173E+01, 0.2253E-01)( 0.5372E-01, 0.1998E-02)( 0.3659E+01, 0.1353E+00)( ( 0.4969E+00, 0.1318E+00)( 0.4562E+00, 0.3911E-01)( 0.9142E+00, 0.4566E-01)( 0.1098E+01, 0.3306E-01)( 0.1181E+01, 0.2309E-01)( 0.5438E-01, 0.2286E-02)( 0.3703E+01, 0.1432E+00)( ( 0.5354E+00, 0.1318E+00)( 0.4675E+00, 0.4248E-01)( 0.9276E+00, 0.4824E-01)( 0.1107E+01, 0.3424E-01)( 0.1188E+01, 0.2362E-01)( 0.5505E-01, 0.2578E-02)( 0.3745E+01, 0.1512E+00)( ( 0.5690E+00, 0.1318E+00)( 0.4781E+00, 0.4587E-01)( 0.9399E+00, 0.5073E-01)( 0.1116E+01, 0.3535E-01)( 0.1194E+01, 0.2410E-01)( 0.5570E-01, 0.2867E-02)( 0.3784E+01, 0.1589E+00)( ( 0.5976E+00, 0.1318E+00)( 0.4878E+00, 0.4914E-01)( 0.9508E+00, 0.5305E-01)( 0.1124E+01, 0.3635E-01)( 0.1199E+01, 0.2453E-01)( 0.5630E-01, 0.3142E-02)( 0.3818E+01, 0.1662E+00)( ( 0.6209E+00, 0.1318E+00)( 0.4961E+00, 0.5212E-01)( 0.9601E+00, 0.5511E-01)( 0.1130E+01, 0.3721E-01)( 0.1203E+01, 0.2489E-01)( 0.5684E-01, 0.3389E-02)( 0.3847E+01, 0.1727E+00)( ( 0.6389E+00, 0.1318E+00)( 0.5029E+00, 0.5464E-01)( 0.9675E+00, 0.5680E-01)( 0.1135E+01, 0.3791E-01)( 0.1207E+01, 0.2518E-01)( 0.5727E-01, 0.3595E-02)( 0.3870E+01, 0.1781E+00)( ( 0.6514E+00, 0.1318E+00)( 0.5078E+00, 0.5652E-01)( 0.9728E+00, 0.5803E-01)( 0.1139E+01, 0.3841E-01)( 0.1209E+01, 0.2539E-01)( 0.5759E-01, 0.3747E-02)( 0.3886E+01, 0.1821E+00)( ( 0.6584E+00, 0.1318E+00)( 0.5105E+00, 0.5762E-01)( 0.9757E+00, 0.5874E-01)( 0.1141E+01, 0.3870E-01)( 0.1210E+01, 0.2550E-01)( 0.5778E-01, 0.3836E-02)( 0.3895E+01, 0.1844E+00)( ( 0.6635E+00, 0.1318E+00)( 0.5126E+00, 0.5844E-01)( 0.9779E+00, 0.5927E-01)( 0.1142E+01, 0.3891E-01)( 0.1211E+01, 0.2559E-01)( 0.5791E-01, 0.3902E-02)( 0.3902E+01, 0.1861E+00)( ( 0.6771E+00, 0.1318E+00)( 0.5182E+00, 0.6076E-01)( 0.9839E+00, 0.6074E-01)( 0.1146E+01, 0.3949E-01)( 0.1214E+01, 0.2582E-01)( 0.5829E-01, 0.4087E-02)( 0.3921E+01, 0.1909E+00)( ( 0.6984E+00, 0.1318E+00)( 0.5274E+00, 0.6469E-01)( 0.9935E+00, 0.6317E-01)( 0.1153E+01, 0.4043E-01)( 0.1218E+01, 0.2620E-01)( 0.5891E-01, 0.4397E-02)( 0.3951E+01, 0.1989E+00)( ( 0.7223E+00, 0.1318E+00)( 0.5382E+00, 0.6965E-01)( 0.1005E+01, 0.6613E-01)( 0.1160E+01, 0.4154E-01)( 0.1223E+01, 0.2663E-01)( 0.5966E-01, 0.4781E-02)( 0.3986E+01, 0.2087E+00)( ( 0.7425E+00, 0.1318E+00)( 0.5480E+00, 0.7439E-01)( 0.1015E+01, 0.6886E-01)( 0.1166E+01, 0.4254E-01)( 0.1227E+01, 0.2701E-01)( 0.6034E-01, 0.5143E-02)( 0.4016E+01, 0.2179E+00)( ( 0.7574E+00, 0.1318E+00)( 0.5555E+00, 0.7825E-01)( 0.1022E+01, 0.7102E-01)( 0.1171E+01, 0.4331E-01)( 0.1230E+01, 0.2731E-01)( 0.6087E-01, 0.5432E-02)( 0.4040E+01, 0.2253E+00)( ( 0.7499E+00, 0.1224E+00)( 0.5540E+00, 0.7146E-01)( 0.1020E+01, 0.6515E-01)( 0.1169E+01, 0.3990E-01)( 0.1229E+01, 0.2523E-01)( 0.6078E-01, 0.4945E-02)( 0.4032E+01, 0.2067E+00)( ( 0.7499E+00, 0.1035E+00)( 0.5584E+00, 0.6147E-01)( 0.1022E+01, 0.5549E-01)( 0.1170E+01, 0.3384E-01)( 0.1229E+01, 0.2137E-01)( 0.6110E-01, 0.4244E-02)( 0.4040E+01, 0.1764E+00)( ( 0.7499E+00, 0.8470E-01)( 0.5622E+00, 0.5101E-01)( 0.1024E+01, 0.4565E-01)( 0.1171E+01, 0.2775E-01)( 0.1229E+01, 0.1750E-01)( 0.6138E-01, 0.3514E-02)( 0.4048E+01, 0.1454E+00)( ( 0.7499E+00, 0.6588E-01)( 0.5653E+00, 0.4014E-01)( 0.1026E+01, 0.3566E-01)( 0.1171E+01, 0.2162E-01)( 0.1229E+01, 0.1362E-01)( 0.6160E-01, 0.2760E-02)( 0.4053E+01, 0.1138E+00)( ( 0.7499E+00, 0.4706E-01)( 0.5677E+00, 0.2893E-01)( 0.1027E+01, 0.2556E-01)( 0.1172E+01, 0.1546E-01)( 0.1230E+01, 0.9732E-02)( 0.6178E-01, 0.1986E-02)( 0.4058E+01, 0.8168E-01)( ( 0.7499E+00, 0.2823E-01)( 0.5694E+00, 0.1747E-01)( 0.1028E+01, 0.1537E-01)( 0.1172E+01, 0.9286E-02)( 0.1230E+01, 0.5842E-02)( 0.6189E-01, 0.1197E-02)( 0.4061E+01, 0.4917E-01)( ( 0.7499E+00, 0.9412E-02)( 0.5702E+00, 0.5846E-02)( 0.1028E+01, 0.5134E-02)( 0.1172E+01, 0.3100E-02)( 0.1230E+01, 0.1949E-02)( 0.6195E-01, 0.3990E-03)( 0.4062E+01, 0.1643E-01)( #Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kk # I1 : 80 # ISPIN : 1 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( -0.2820E+00, -0.1848E-03)( -0.6820E+00, -0.3451E-03)( -0.9309E+00, -0.3596E-03)( -0.1087E+01, -0.3206E-03)( -0.6329E-02, -0.4181E-05)( 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-0.1126E+01, -0.7392E-01)( -0.1303E+01, -0.4672E-01)( -0.1371E+01, -0.2928E-01)( -0.1698E-01, -0.2565E-02)( -0.4420E+01, -0.2302E+00)( ( 0.7499E+00, 0.1035E+00)( -0.6065E+00, -0.6674E-01)( -0.1129E+01, -0.6293E-01)( -0.1304E+01, -0.3963E-01)( -0.1372E+01, -0.2480E-01)( -0.1710E-01, -0.2190E-02)( -0.4429E+01, -0.1963E+00)( ( 0.7499E+00, 0.8470E-01)( -0.6105E+00, -0.5531E-01)( -0.1131E+01, -0.5175E-01)( -0.1305E+01, -0.3249E-01)( -0.1372E+01, -0.2031E-01)( -0.1721E-01, -0.1806E-02)( -0.4436E+01, -0.1617E+00)( ( 0.7499E+00, 0.6588E-01)( -0.6137E+00, -0.4347E-01)( -0.1133E+01, -0.4042E-01)( -0.1306E+01, -0.2531E-01)( -0.1372E+01, -0.1581E-01)( -0.1729E-01, -0.1413E-02)( -0.4442E+01, -0.1264E+00)( ( 0.7499E+00, 0.4706E-01)( -0.6162E+00, -0.3130E-01)( -0.1135E+01, -0.2897E-01)( -0.1306E+01, -0.1810E-01)( -0.1373E+01, -0.1130E-01)( -0.1736E-01, -0.1015E-02)( -0.4447E+01, -0.9069E-01)( ( 0.7499E+00, 0.2823E-01)( -0.6179E+00, -0.1889E-01)( -0.1135E+01, -0.1742E-01)( -0.1307E+01, -0.1087E-01)( -0.1373E+01, -0.6782E-02)( -0.1740E-01, -0.6107E-03)( -0.4450E+01, -0.5457E-01)( ( 0.7499E+00, 0.9412E-02)( -0.6187E+00, -0.6318E-02)( -0.1136E+01, -0.5816E-02)( -0.1307E+01, -0.3629E-02)( -0.1373E+01, -0.2262E-02)( -0.1743E-01, -0.2039E-03)( -0.4452E+01, -0.1823E-01)( #Vac0 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kk # I1 : 80 # ISPIN : 2 IELAST : 60 # E1,E2 : -1.20000 0.74991 EFERMI : 0.00000 EFCTR 1.000000 # FERMI : 0.00000 # TK = 473.0 Kelvin = 9.412 mRyd # ALAT : 20.15697 # INTERV X,Y,Z : 40 40 1 # NACLS : 92 ( -0.1200E+01, 0.3353E-02)( 0.2820E+00, 0.1848E-03)( 0.6820E+00, 0.3451E-03)( 0.9309E+00, 0.3596E-03)( 0.1087E+01, 0.3206E-03)( 0.6329E-02, 0.4181E-05)( 0.2988E+01, 0.1214E-02)( ( -0.1200E+01, 0.1703E-01)( 0.2820E+00, 0.9383E-03)( 0.6820E+00, 0.1752E-02)( 0.9308E+00, 0.1826E-02)( 0.1087E+01, 0.1628E-02)( 0.6329E-02, 0.2123E-04)( 0.2988E+01, 0.6166E-02)( ( -0.1200E+01, 0.3914E-01)( 0.2820E+00, 0.2157E-02)( 0.6820E+00, 0.4028E-02)( 0.9308E+00, 0.4197E-02)( 0.1087E+01, 0.3743E-02)( 0.6328E-02, 0.4880E-04)( 0.2988E+01, 0.1417E-01)( ( -0.1200E+01, 0.6588E-01)( 0.2819E+00, 0.3629E-02)( 0.6819E+00, 0.6778E-02)( 0.9308E+00, 0.7064E-02)( 0.1087E+01, 0.6298E-02)( 0.6326E-02, 0.8208E-04)( 0.2988E+01, 0.2385E-01)( ( -0.1200E+01, 0.9262E-01)( 0.2819E+00, 0.5099E-02)( 0.6818E+00, 0.9526E-02)( 0.9307E+00, 0.9928E-02)( 0.1087E+01, 0.8853E-02)( 0.6323E-02, 0.1153E-03)( 0.2987E+01, 0.3352E-01)( ( -0.1200E+01, 0.1147E+00)( 0.2818E+00, 0.6314E-02)( 0.6817E+00, 0.1180E-01)( 0.9306E+00, 0.1230E-01)( 0.1086E+01, 0.1097E-01)( 0.6320E-02, 0.1427E-03)( 0.2987E+01, 0.4152E-01)( ( -0.1200E+01, 0.1284E+00)( 0.2817E+00, 0.7064E-02)( 0.6816E+00, 0.1320E-01)( 0.9305E+00, 0.1376E-01)( 0.1086E+01, 0.1227E-01)( 0.6318E-02, 0.1596E-03)( 0.2987E+01, 0.4645E-01)( ( -0.1198E+01, 0.1318E+00)( 0.2818E+00, 0.7255E-02)( 0.6817E+00, 0.1355E-01)( 0.9307E+00, 0.1413E-01)( 0.1087E+01, 0.1260E-01)( 0.6319E-02, 0.1641E-03)( 0.2987E+01, 0.4770E-01)( ( -0.1191E+01, 0.1318E+00)( 0.2822E+00, 0.7285E-02)( 0.6824E+00, 0.1360E-01)( 0.9314E+00, 0.1417E-01)( 0.1087E+01, 0.1263E-01)( 0.6328E-02, 0.1653E-03)( 0.2990E+01, 0.4785E-01)( ( -0.1179E+01, 0.1318E+00)( 0.2829E+00, 0.7341E-02)( 0.6837E+00, 0.1369E-01)( 0.9328E+00, 0.1424E-01)( 0.1088E+01, 0.1268E-01)( 0.6344E-02, 0.1675E-03)( 0.2994E+01, 0.4811E-01)( ( -0.1161E+01, 0.1318E+00)( 0.2839E+00, 0.7422E-02)( 0.6856E+00, 0.1381E-01)( 0.9347E+00, 0.1434E-01)( 0.1090E+01, 0.1275E-01)( 0.6367E-02, 0.1708E-03)( 0.3001E+01, 0.4850E-01)( ( -0.1138E+01, 0.1318E+00)( 0.2852E+00, 0.7529E-02)( 0.6881E+00, 0.1398E-01)( 0.9373E+00, 0.1448E-01)( 0.1092E+01, 0.1285E-01)( 0.6397E-02, 0.1751E-03)( 0.3009E+01, 0.4901E-01)( ( -0.1109E+01, 0.1318E+00)( 0.2869E+00, 0.7664E-02)( 0.6911E+00, 0.1418E-01)( 0.9404E+00, 0.1465E-01)( 0.1095E+01, 0.1297E-01)( 0.6435E-02, 0.1805E-03)( 0.3020E+01, 0.4964E-01)( ( -0.1075E+01, 0.1318E+00)( 0.2888E+00, 0.7829E-02)( 0.6947E+00, 0.1443E-01)( 0.9442E+00, 0.1485E-01)( 0.1099E+01, 0.1311E-01)( 0.6482E-02, 0.1871E-03)( 0.3033E+01, 0.5041E-01)( ( -0.1037E+01, 0.1318E+00)( 0.2911E+00, 0.8024E-02)( 0.6990E+00, 0.1472E-01)( 0.9485E+00, 0.1510E-01)( 0.1102E+01, 0.1328E-01)( 0.6537E-02, 0.1949E-03)( 0.3048E+01, 0.5132E-01)( ( -0.9938E+00, 0.1318E+00)( 0.2938E+00, 0.8253E-02)( 0.7038E+00, 0.1506E-01)( 0.9535E+00, 0.1537E-01)( 0.1107E+01, 0.1347E-01)( 0.6602E-02, 0.2042E-03)( 0.3064E+01, 0.5237E-01)( ( -0.9464E+00, 0.1318E+00)( 0.2968E+00, 0.8518E-02)( 0.7093E+00, 0.1546E-01)( 0.9591E+00, 0.1569E-01)( 0.1112E+01, 0.1369E-01)( 0.6677E-02, 0.2149E-03)( 0.3084E+01, 0.5357E-01)( ( -0.8949E+00, 0.1318E+00)( 0.3002E+00, 0.8822E-02)( 0.7154E+00, 0.1590E-01)( 0.9653E+00, 0.1605E-01)( 0.1117E+01, 0.1394E-01)( 0.6763E-02, 0.2272E-03)( 0.3105E+01, 0.5494E-01)( ( -0.8397E+00, 0.1318E+00)( 0.3039E+00, 0.9170E-02)( 0.7222E+00, 0.1641E-01)( 0.9721E+00, 0.1645E-01)( 0.1123E+01, 0.1421E-01)( 0.6860E-02, 0.2412E-03)( 0.3128E+01, 0.5648E-01)( ( -0.7810E+00, 0.1318E+00)( 0.3081E+00, 0.9566E-02)( 0.7296E+00, 0.1697E-01)( 0.9795E+00, 0.1690E-01)( 0.1129E+01, 0.1451E-01)( 0.6970E-02, 0.2573E-03)( 0.3153E+01, 0.5821E-01)( ( -0.7193E+00, 0.1318E+00)( 0.3126E+00, 0.1001E-01)( 0.7376E+00, 0.1761E-01)( 0.9875E+00, 0.1740E-01)( 0.1136E+01, 0.1484E-01)( 0.7094E-02, 0.2755E-03)( 0.3181E+01, 0.6014E-01)( ( -0.6548E+00, 0.1318E+00)( 0.3176E+00, 0.1052E-01)( 0.7464E+00, 0.1832E-01)( 0.9961E+00, 0.1794E-01)( 0.1144E+01, 0.1520E-01)( 0.7232E-02, 0.2961E-03)( 0.3211E+01, 0.6228E-01)( ( -0.5880E+00, 0.1318E+00)( 0.3231E+00, 0.1109E-01)( 0.7558E+00, 0.1911E-01)( 0.1005E+01, 0.1854E-01)( 0.1151E+01, 0.1559E-01)( 0.7387E-02, 0.3194E-03)( 0.3243E+01, 0.6465E-01)( ( -0.5194E+00, 0.1318E+00)( 0.3290E+00, 0.1174E-01)( 0.7660E+00, 0.1998E-01)( 0.1015E+01, 0.1920E-01)( 0.1160E+01, 0.1601E-01)( 0.7558E-02, 0.3457E-03)( 0.3277E+01, 0.6728E-01)( ( -0.4492E+00, 0.1318E+00)( 0.3354E+00, 0.1247E-01)( 0.7768E+00, 0.2096E-01)( 0.1026E+01, 0.1991E-01)( 0.1168E+01, 0.1646E-01)( 0.7748E-02, 0.3754E-03)( 0.3314E+01, 0.7018E-01)( ( -0.3779E+00, 0.1318E+00)( 0.3423E+00, 0.1330E-01)( 0.7884E+00, 0.2203E-01)( 0.1036E+01, 0.2069E-01)( 0.1177E+01, 0.1695E-01)( 0.7958E-02, 0.4089E-03)( 0.3352E+01, 0.7338E-01)( ( -0.3060E+00, 0.1318E+00)( 0.3497E+00, 0.1422E-01)( 0.8007E+00, 0.2322E-01)( 0.1048E+01, 0.2153E-01)( 0.1187E+01, 0.1747E-01)( 0.8189E-02, 0.4467E-03)( 0.3393E+01, 0.7689E-01)( ( -0.2339E+00, 0.1318E+00)( 0.3577E+00, 0.1527E-01)( 0.8136E+00, 0.2453E-01)( 0.1060E+01, 0.2244E-01)( 0.1196E+01, 0.1802E-01)( 0.8441E-02, 0.4891E-03)( 0.3436E+01, 0.8075E-01)( ( -0.1620E+00, 0.1318E+00)( 0.3662E+00, 0.1645E-01)( 0.8273E+00, 0.2596E-01)( 0.1072E+01, 0.2343E-01)( 0.1206E+01, 0.1861E-01)( 0.8717E-02, 0.5368E-03)( 0.3481E+01, 0.8499E-01)( ( -0.9077E-01, 0.1318E+00)( 0.3754E+00, 0.1779E-01)( 0.8417E+00, 0.2755E-01)( 0.1085E+01, 0.2448E-01)( 0.1216E+01, 0.1922E-01)( 0.9018E-02, 0.5904E-03)( 0.3528E+01, 0.8963E-01)( ( -0.2059E-01, 0.1318E+00)( 0.3851E+00, 0.1929E-01)( 0.8567E+00, 0.2928E-01)( 0.1099E+01, 0.2561E-01)( 0.1227E+01, 0.1987E-01)( 0.9343E-02, 0.6503E-03)( 0.3577E+01, 0.9470E-01)( ( 0.4808E-01, 0.1318E+00)( 0.3955E+00, 0.2098E-01)( 0.8723E+00, 0.3117E-01)( 0.1112E+01, 0.2681E-01)( 0.1237E+01, 0.2055E-01)( 0.9693E-02, 0.7172E-03)( 0.3627E+01, 0.1002E+00)( ( 0.1148E+00, 0.1318E+00)( 0.4064E+00, 0.2288E-01)( 0.8884E+00, 0.3323E-01)( 0.1126E+01, 0.2808E-01)( 0.1248E+01, 0.2125E-01)( 0.1007E-01, 0.7916E-03)( 0.3679E+01, 0.1062E+00)( ( 0.1793E+00, 0.1318E+00)( 0.4178E+00, 0.2501E-01)( 0.9050E+00, 0.3546E-01)( 0.1140E+01, 0.2942E-01)( 0.1258E+01, 0.2197E-01)( 0.1047E-01, 0.8740E-03)( 0.3732E+01, 0.1127E+00)( ( 0.2410E+00, 0.1318E+00)( 0.4298E+00, 0.2739E-01)( 0.9220E+00, 0.3786E-01)( 0.1154E+01, 0.3082E-01)( 0.1269E+01, 0.2271E-01)( 0.1089E-01, 0.9647E-03)( 0.3786E+01, 0.1197E+00)( ( 0.2997E+00, 0.1318E+00)( 0.4423E+00, 0.3002E-01)( 0.9392E+00, 0.4043E-01)( 0.1168E+01, 0.3228E-01)( 0.1279E+01, 0.2346E-01)( 0.1133E-01, 0.1064E-02)( 0.3840E+01, 0.1273E+00)( ( 0.3550E+00, 0.1318E+00)( 0.4551E+00, 0.3293E-01)( 0.9565E+00, 0.4315E-01)( 0.1182E+01, 0.3377E-01)( 0.1289E+01, 0.2421E-01)( 0.1179E-01, 0.1171E-02)( 0.3894E+01, 0.1352E+00)( ( 0.4064E+00, 0.1318E+00)( 0.4681E+00, 0.3609E-01)( 0.9736E+00, 0.4599E-01)( 0.1195E+01, 0.3529E-01)( 0.1299E+01, 0.2496E-01)( 0.1225E-01, 0.1285E-02)( 0.3948E+01, 0.1436E+00)( ( 0.4539E+00, 0.1318E+00)( 0.4812E+00, 0.3949E-01)( 0.9903E+00, 0.4893E-01)( 0.1208E+01, 0.3681E-01)( 0.1308E+01, 0.2569E-01)( 0.1272E-01, 0.1405E-02)( 0.4000E+01, 0.1523E+00)( ( 0.4969E+00, 0.1318E+00)( 0.4941E+00, 0.4308E-01)( 0.1006E+01, 0.5191E-01)( 0.1220E+01, 0.3830E-01)( 0.1316E+01, 0.2639E-01)( 0.1318E-01, 0.1529E-02)( 0.4050E+01, 0.1612E+00)( ( 0.5354E+00, 0.1318E+00)( 0.5066E+00, 0.4678E-01)( 0.1022E+01, 0.5487E-01)( 0.1231E+01, 0.3973E-01)( 0.1324E+01, 0.2706E-01)( 0.1363E-01, 0.1654E-02)( 0.4097E+01, 0.1701E+00)( ( 0.5690E+00, 0.1318E+00)( 0.5184E+00, 0.5047E-01)( 0.1036E+01, 0.5772E-01)( 0.1241E+01, 0.4108E-01)( 0.1331E+01, 0.2766E-01)( 0.1405E-01, 0.1776E-02)( 0.4140E+01, 0.1787E+00)( ( 0.5976E+00, 0.1318E+00)( 0.5290E+00, 0.5403E-01)( 0.1048E+01, 0.6036E-01)( 0.1250E+01, 0.4230E-01)( 0.1337E+01, 0.2820E-01)( 0.1443E-01, 0.1890E-02)( 0.4179E+01, 0.1868E+00)( ( 0.6209E+00, 0.1318E+00)( 0.5382E+00, 0.5726E-01)( 0.1059E+01, 0.6269E-01)( 0.1258E+01, 0.4334E-01)( 0.1342E+01, 0.2866E-01)( 0.1476E-01, 0.1993E-02)( 0.4211E+01, 0.1939E+00)( ( 0.6389E+00, 0.1318E+00)( 0.5457E+00, 0.5997E-01)( 0.1067E+01, 0.6461E-01)( 0.1264E+01, 0.4419E-01)( 0.1346E+01, 0.2903E-01)( 0.1502E-01, 0.2077E-02)( 0.4237E+01, 0.1999E+00)( ( 0.6514E+00, 0.1318E+00)( 0.5510E+00, 0.6200E-01)( 0.1073E+01, 0.6600E-01)( 0.1268E+01, 0.4480E-01)( 0.1349E+01, 0.2929E-01)( 0.1521E-01, 0.2140E-02)( 0.4256E+01, 0.2042E+00)( ( 0.6584E+00, 0.1318E+00)( 0.5541E+00, 0.6318E-01)( 0.1077E+01, 0.6681E-01)( 0.1270E+01, 0.4514E-01)( 0.1350E+01, 0.2943E-01)( 0.1532E-01, 0.2176E-02)( 0.4266E+01, 0.2067E+00)( ( 0.6635E+00, 0.1318E+00)( 0.5563E+00, 0.6406E-01)( 0.1079E+01, 0.6740E-01)( 0.1272E+01, 0.4540E-01)( 0.1351E+01, 0.2954E-01)( 0.1540E-01, 0.2202E-02)( 0.4274E+01, 0.2086E+00)( ( 0.6771E+00, 0.1318E+00)( 0.5626E+00, 0.6654E-01)( 0.1086E+01, 0.6906E-01)( 0.1277E+01, 0.4610E-01)( 0.1354E+01, 0.2983E-01)( 0.1562E-01, 0.2277E-02)( 0.4295E+01, 0.2138E+00)( ( 0.6984E+00, 0.1318E+00)( 0.5727E+00, 0.7074E-01)( 0.1097E+01, 0.7179E-01)( 0.1284E+01, 0.4724E-01)( 0.1359E+01, 0.3031E-01)( 0.1597E-01, 0.2401E-02)( 0.4329E+01, 0.2225E+00)( ( 0.7223E+00, 0.1318E+00)( 0.5846E+00, 0.7601E-01)( 0.1110E+01, 0.7511E-01)( 0.1293E+01, 0.4858E-01)( 0.1365E+01, 0.3085E-01)( 0.1639E-01, 0.2553E-02)( 0.4368E+01, 0.2331E+00)( ( 0.7425E+00, 0.1318E+00)( 0.5954E+00, 0.8103E-01)( 0.1121E+01, 0.7817E-01)( 0.1300E+01, 0.4979E-01)( 0.1369E+01, 0.3134E-01)( 0.1677E-01, 0.2694E-02)( 0.4402E+01, 0.2430E+00)( ( 0.7574E+00, 0.1318E+00)( 0.6037E+00, 0.8509E-01)( 0.1129E+01, 0.8057E-01)( 0.1306E+01, 0.5072E-01)( 0.1373E+01, 0.3170E-01)( 0.1706E-01, 0.2805E-02)( 0.4429E+01, 0.2509E+00)( ( 0.7499E+00, 0.1224E+00)( 0.6019E+00, 0.7770E-01)( 0.1126E+01, 0.7392E-01)( 0.1303E+01, 0.4672E-01)( 0.1371E+01, 0.2928E-01)( 0.1698E-01, 0.2565E-02)( 0.4420E+01, 0.2302E+00)( ( 0.7499E+00, 0.1035E+00)( 0.6065E+00, 0.6674E-01)( 0.1129E+01, 0.6293E-01)( 0.1304E+01, 0.3963E-01)( 0.1372E+01, 0.2480E-01)( 0.1710E-01, 0.2190E-02)( 0.4429E+01, 0.1963E+00)( ( 0.7499E+00, 0.8470E-01)( 0.6105E+00, 0.5531E-01)( 0.1131E+01, 0.5175E-01)( 0.1305E+01, 0.3249E-01)( 0.1372E+01, 0.2031E-01)( 0.1721E-01, 0.1806E-02)( 0.4436E+01, 0.1617E+00)( ( 0.7499E+00, 0.6588E-01)( 0.6137E+00, 0.4347E-01)( 0.1133E+01, 0.4042E-01)( 0.1306E+01, 0.2531E-01)( 0.1372E+01, 0.1581E-01)( 0.1729E-01, 0.1413E-02)( 0.4442E+01, 0.1264E+00)( ( 0.7499E+00, 0.4706E-01)( 0.6162E+00, 0.3130E-01)( 0.1135E+01, 0.2897E-01)( 0.1306E+01, 0.1810E-01)( 0.1373E+01, 0.1130E-01)( 0.1736E-01, 0.1015E-02)( 0.4447E+01, 0.9069E-01)( ( 0.7499E+00, 0.2823E-01)( 0.6179E+00, 0.1889E-01)( 0.1135E+01, 0.1742E-01)( 0.1307E+01, 0.1087E-01)( 0.1373E+01, 0.6782E-02)( 0.1740E-01, 0.6107E-03)( 0.4450E+01, 0.5457E-01)( ( 0.7499E+00, 0.9412E-02)( 0.6187E+00, 0.6318E-02)( 0.1136E+01, 0.5816E-02)( 0.1307E+01, 0.3629E-02)( 0.1373E+01, 0.2262E-02)( 0.1743E-01, 0.2039E-03)( 0.4452E+01, 0.1823E-01)( PK!mh:7masci_tools/tests/files/kkr/import_calc_old_style/inc.pC ====================================================================== C parameters file for the host TBKKR package C last update: 05/06/2004 C ====================================================================== C C Description of parameters follows below C C a) parameters that have to be set by hand before compilation C ============================================================ C C PARAMETER MEANING (settings) C ---------------------------------------------------------------------- C KREL switch for non-relativistic (KREL=0) or relativistic C (KREL=1) program. Attention: several other parameters C depend explicitly on KREL, they are set automatically C Used for Dirac solver in ASA C KORBIT Spin-orbit (KORBIT=1) on non-spin-orbit (KORBIT=0) added C to the Schroedinger or SRA equations. Works with FP. C KREL and KORBIT cannot be both non-zero. C KNOCO (0/1) Collinear/Non-collinear magnetism C (even in non-relativistic non-spin-orbit case) C KNOSPH switch for spherical (KNOSPH=0) or non-spherical C (KNOSPH=1) program. Same obs. as for KREL applies. C KSP switch for spin-polarised (KSP=1) or paramagnetic C (KSP=0) calculation. It determines the value of NSPIND C LMAXD cut-off for the angular momentum expansion C IEMXD dimension for energy-dependent arrays C IRMD number of radial mesh points in (0,...,RWS) C IRNSD number of radial mesh points in (RMT,...,RWS) C NRD number of real space C KPOIBZ and reciprocal space vectors C NMAXD,ISHLD paremeters for the Ewald summations C NTREFD parameter in broyden subroutine C MUST BE 0 for the host program C NATYPD number of different atomic types in the unit cell C NAEZD number of different atomic sites in the unit cell C NSHELD number of blocks of the GF matrix that need to be C calculated (NATYPD + off-diagonals in case of impurity) C NATOMIMPD size of the cluster for impurity-calculation output of GF C should be 1, if you donot do such a calculation C NREFD number of reference potentials C NPRINCD number of atoms in one principal layer C NEMBD number of sites added to the slab in 2D calculations C to extend the structure left and right (down and up) C NCELLD number of cells (shapes) in non-spherical part C IPAND number of panels in non-spherical part C NFUND,IRID C NGSHD shape functions parameters in non-spherical part C C WLENGTH Word length for direct access files, compiler dependent C WLENGTH =1 for ifort but =4 for other compilers C C b) parameters derived from the values of the previous ones C ============================================================ C C PARAMETER MEANING (settings) C ---------------------------------------------------------------------- C NSPIND number of spin directions, depending on KSP and KREL C LNC (Logical) Coupled equations in two spins C (switches true if KREL=1 or KORBIT=1 or KNOCO=1) C LPOTD highest expansion in potential C NCLEB number of Clebsch-Gordon coefficients C NLAYERD number of principal layers (NAEZD/NPRINCD) C used in the inversion routines (independent on NATYPD) C NSPOTD number of potentials for storing non-sph. potentials C NTPERD parameter in broyden subroutines C C ===================================================================== C fixed parameters C ===================================================================== INTEGER KREL,KNOSPH,KSP,LMAXD,IEMXD,IRMD,IRNSD, & NRD,KPOIBZ,NMAXD,ISHLD,NTREFD,NATYPD,NAEZD,NSHELD, & NATOMIMPD,NREFD,NPRINCD,NEMBD,NCELLD,IPAND,NFUND,IRID, & NGSHD,NCHEBD,NTOTD,KORBIT,WLENGTH,KNOCO C --------------------------------------------------------------------- C general settings PARAMETER ( KREL = 0 ) PARAMETER ( KORBIT = 1 ) ! set to 1 if NEWSOSOL under RUNOPT, otherwise 0 PARAMETER ( KNOCO= 0 ) PARAMETER ( KNOSPH = 1 ) PARAMETER ( KSP = 1 ) PARAMETER ( LMAXD = 3 ) ! SET ACCORDING TO lmax VALUE OF INPUTCARD PARAMETER ( IEMXD = 101 ) PARAMETER ( IRMD = 900, IRNSD = 890 ) ! PARAMETER ( NRD = 20000, KPOIBZ = 32000 ) PARAMETER ( NRD = 25000, KPOIBZ = 250000) PARAMETER ( NMAXD = 5000000, ISHLD= 200000 ) PARAMETER ( NTREFD = 0 ) ! must be 0 for host program C --------------------------------------------------------------------- C structure-dependent PARAMETER ( NAEZD = 80 ) ! number of atoms in unit cell. Set to NATYP of inputcard PARAMETER ( NATYPD = NAEZD ) PARAMETER ( NSHELD = NATYPD + 155) ! PARAMETER ( NSHELD = NATYPD + 300) ! PARAMETER ( NSHELD = NATYPD +1500) PARAMETER ( NATOMIMPD = 150) PARAMETER ( NREFD = NAEZD ) PARAMETER ( NPRINCD = 10) PARAMETER ( NEMBD = 20) C --------------------------------------------------------------------- C non-spherical potential PARAMETER ( NCELLD = NAEZD, IPAND = 70 ) PARAMETER ( NTOTD = IPAND+30, NCHEBD = 15 ) PARAMETER ( NFUND = 900, IRID = 300, NGSHD = 60000) ! PARAMETER ( NFUND = 289, IRID = 500, NGSHD = 60000) ! PARAMETER ( NFUND = 289, IRID = 200, NGSHD = 60000) ! 13079 C --------------------------------------------------------------------- C I/O PARAMETER (WLENGTH = 1) C C ===================================================================== C derived parameters C ===================================================================== INTEGER NSPIND,LPOTD,NCLEB,NLAYERD,NSATYPD,NSPOTD,NTPERD LOGICAL LNC C PARAMETER ( NSPIND = KREL + (1-KREL)*(KSP+1) ) PARAMETER ( LPOTD = 2*LMAXD ) PARAMETER ( NCLEB = (LMAXD*2+1)**2 * (LMAXD+1)**2 ) PARAMETER ( NLAYERD = (NAEZD/NPRINCD) ) PARAMETER ( NSATYPD = (NATYPD-1)*KNOSPH+1, & NSPOTD = (2*KREL + (1-KREL)*NSPIND) * NSATYPD ) PARAMETER ( NTPERD=NATYPD-NTREFD ) PARAMETER ( LNC = KREL.NE.0.OR.KORBIT.NE.0.OR.KNOCO.NE.0 ) C ===================================================================== C ====================================================================== C parameters file for the host TBKKR package -- TB-clusters settings C ====================================================================== C C Description of parameters follows below (have to be set by hand C before compilation) C ====================================================================== C C PARAMETER MEANING (settings) C ---------------------------------------------------------------------- C NCLSD maximum number of different TB-clusters C NACLSD maximum number of atoms in a TB-cluster C C ====================================================================== INTEGER NCLSD, NACLSD C PARAMETER ( NCLSD = NAEZD + NEMBD ) PARAMETER ( NACLSD = 500 ) ! PARAMETER ( NACLSD = 1500 ) C ====================================================================== PK!wghII;masci_tools/tests/files/kkr/import_calc_old_style/inputcard***** Input file for TB-KKR code ***** ***Running options*** RUNOPT xigid-efLLOYD ewald2d NEWSOSOLDOS +-------+-------+-------+-------+-------+ ***test options*** (2 lines) TESTOPT ie RMESH clusters MPIenergfullBZ DOS +-------+-------+-------+-------+-------+ LMAX=3 NSPIN=2 NATYP=80 -------------------------------------------- ** Description of lattice** ALATBASIS= 20.156973053 1.0 1.0 lattice constants = 10.116666667 Ang. = c/3 > strained 10.666667 (1.054365766) BASISCALE= 1.0 1.0 1.0 scaling factor LATTICE=1 BRAVAIS 0.38437499 0. 0. = a*(1,0,0), a = 8.031293761 a.u. = 4.25 Ang. > strained 4.10 (0.964705882) = 0.384374988*c/3 0.19218749 -0.33287851 0. = a*(0.5, \sqrt{3}/2, 0) = a*(sin(30), cos(30), 0) 0.19218749 -0.11095950 1. = c/3*(0,0,1)+ a*(0.5, \sqrt{3}/6, 0) ---------------------------------------------------------------------- NAEZ=80 NEMB=0 NEMBZ=0 KAOEZ=0 CARTESIAN= T RBASIS 0.00000000000000e+00 0.00000000000000e+00 0.00000000000000e+00 1 1.92187500000000e-01 -1.10959504859881e-01 5.05000000000001e-02 2 3.84375000000000e-01 -2.21919009719762e-01 1.67000000000000e-01 3 5.76562500000000e-01 -3.32878514579644e-01 2.83500000000000e-01 4 1.92187500000000e-01 -1.10959504859881e-01 3.67000000000000e-01 5 3.84375000000000e-01 -2.21919009719762e-01 4.50500000000000e-01 6 5.76562500000000e-01 -3.32878514579644e-01 5.67000000000000e-01 7 1.92187500000000e-01 -1.10959504859881e-01 6.83500000000000e-01 8 3.84375000000000e-01 -2.21919009719762e-01 7.34000000000000e-01 9 5.76562500000000e-01 -3.32878514579644e-01 8.67000000000000e-01 10 1.92187500000000e-01 -1.10959504859881e-01 1.00000000000000e+00 1 3.84375000000000e-01 -2.21919009719762e-01 1.05050000000000e+00 2 5.76562500000000e-01 -3.32878514579643e-01 1.16700000000000e+00 3 7.68750000000000e-01 -4.43838019439525e-01 1.28350000000000e+00 4 3.84375000000000e-01 -2.21919009719762e-01 1.36700000000000e+00 5 5.76562500000000e-01 -3.32878514579643e-01 1.45050000000000e+00 6 7.68750000000000e-01 -4.43838019439525e-01 1.56700000000000e+00 7 3.84375000000000e-01 -2.21919009719762e-01 1.68350000000000e+00 8 5.76562500000000e-01 -3.32878514579643e-01 1.73400000000000e+00 9 7.68750000000000e-01 -4.43838019439525e-01 1.86700000000000e+00 10 3.84375000000000e-01 -2.21919009719762e-01 2.00000000000000e+00 1 5.76562500000000e-01 -3.32878514579643e-01 2.05050000000000e+00 2 7.68750000000000e-01 -4.43838019439525e-01 2.16700000000000e+00 3 9.60937500000000e-01 -5.54797524299406e-01 2.28350000000000e+00 4 5.76562500000000e-01 -3.32878514579643e-01 2.36700000000000e+00 5 7.68750000000000e-01 -4.43838019439525e-01 2.45050000000000e+00 6 9.60937500000000e-01 -5.54797524299406e-01 2.56700000000000e+00 7 5.76562500000000e-01 -3.32878514579643e-01 2.68350000000000e+00 8 7.68750000000000e-01 -4.43838019439525e-01 2.73400000000000e+00 9 9.60937500000000e-01 -5.54797524299406e-01 2.86700000000000e+00 10 5.76562500000000e-01 -3.32878514579643e-01 3.00000000000000e+00 1 7.68750000000000e-01 -4.43838019439525e-01 3.05050000000000e+00 2 9.60937500000000e-01 -5.54797524299406e-01 3.16700000000000e+00 3 1.15312500000000e+00 -6.65757029159287e-01 3.28350000000000e+00 4 7.68750000000000e-01 -4.43838019439525e-01 3.36700000000000e+00 5 9.60937500000000e-01 -5.54797524299406e-01 3.45050000000000e+00 6 1.15312500000000e+00 -6.65757029159287e-01 3.56700000000000e+00 7 7.68750000000000e-01 -4.43838019439525e-01 3.68350000000000e+00 8 9.60937500000000e-01 -5.54797524299406e-01 3.73400000000000e+00 9 1.15312500000000e+00 -6.65757029159287e-01 3.86700000000000e+00 10 7.68750000000000e-01 -4.43838019439525e-01 4.00000000000000e+00 1 9.60937500000000e-01 -5.54797524299406e-01 4.05050000000000e+00 2 1.15312500000000e+00 -6.65757029159287e-01 4.16700000000000e+00 3 1.34531250000000e+00 -7.76716534019168e-01 4.28350000000000e+00 4 9.60937500000000e-01 -5.54797524299406e-01 4.36700000000000e+00 5 1.15312500000000e+00 -6.65757029159287e-01 4.45050000000000e+00 6 1.34531250000000e+00 -7.76716534019168e-01 4.56700000000000e+00 7 9.60937500000000e-01 -5.54797524299406e-01 4.68350000000000e+00 8 1.15312500000000e+00 -6.65757029159287e-01 4.73400000000000e+00 9 1.34531250000000e+00 -7.76716534019168e-01 4.86700000000000e+00 10 9.60937500000000e-01 -5.54797524299406e-01 5.00000000000000e+00 1 1.15312500000000e+00 -6.65757029159287e-01 5.05050000000000e+00 2 1.34531250000000e+00 -7.76716534019168e-01 5.16700000000000e+00 3 1.53750000000000e+00 -8.87676038879049e-01 5.28350000000000e+00 4 1.15312500000000e+00 -6.65757029159287e-01 5.36700000000000e+00 5 1.34531250000000e+00 -7.76716534019168e-01 5.45050000000000e+00 6 1.53750000000000e+00 -8.87676038879049e-01 5.56700000000000e+00 7 1.15312500000000e+00 -6.65757029159287e-01 5.68350000000000e+00 8 1.34531250000000e+00 -7.76716534019168e-01 5.73400000000000e+00 9 1.53750000000000e+00 -8.87676038879049e-01 5.86700000000000e+00 10 1.15312500000000e+00 -6.65757029159287e-01 6.00000000000000e+00 1 1.34531250000000e+00 -7.76716534019168e-01 6.05050000000000e+00 2 1.53750000000000e+00 -8.87676038879049e-01 6.16700000000000e+00 3 1.72968750000000e+00 -9.98635543738930e-01 6.28350000000000e+00 4 1.34531250000000e+00 -7.76716534019168e-01 6.36700000000000e+00 5 1.53750000000000e+00 -8.87676038879049e-01 6.45050000000000e+00 6 1.72968750000000e+00 -9.98635543738930e-01 6.56700000000000e+00 7 1.34531250000000e+00 -7.76716534019168e-01 6.68350000000000e+00 8 1.53750000000000e+00 -8.87676038879049e-01 6.73400000000000e+00 9 1.72968750000000e+00 -9.98635543738930e-01 6.86700000000000e+00 10 1.34531250000000e+00 -7.76716534019168e-01 7.00000000000000e+00 1 1.53750000000000e+00 -8.87676038879049e-01 7.05050000000000e+00 2 1.72968750000000e+00 -9.98635543738930e-01 7.16700000000000e+00 3 1.92187500000000e+00 -1.10959504859881e+00 7.28350000000000e+00 4 1.53750000000000e+00 -8.87676038879049e-01 7.36700000000000e+00 5 1.72968750000000e+00 -9.98635543738930e-01 7.45050000000000e+00 6 1.92187500000000e+00 -1.10959504859881e+00 7.56700000000000e+00 7 1.53750000000000e+00 -8.87676038879049e-01 7.68350000000000e+00 8 1.72968750000000e+00 -9.98635543738930e-01 7.73400000000000e+00 9 1.92187500000000e+00 -1.10959504859881e+00 7.86700000000000e+00 10 1.53750000000000e+00 -8.87676038879049e-01 8.00000000000000e+00 1 1.72968750000000e+00 -9.98635543738930e-01 8.05050000000000e+00 2 1.92187500000000e+00 -1.10959504859881e+00 8.16700000000000e+00 3 2.11406250000000e+00 -1.22055455345869e+00 8.28350000000000e+00 4 1.72968750000000e+00 -9.98635543738930e-01 8.36700000000000e+00 5 1.92187500000000e+00 -1.10959504859881e+00 8.45050000000000e+00 6 2.11406250000000e+00 -1.22055455345869e+00 8.56700000000000e+00 7 1.72968750000000e+00 -9.98635543738930e-01 8.68350000000000e+00 8 1.92187500000000e+00 -1.10959504859881e+00 8.73400000000000e+00 9 2.11406250000000e+00 -1.22055455345869e+00 8.86700000000000e+00 10 1.72968750000000e+00 -9.98635543738930e-01 9.00000000000000e+00 1 1.92187500000000e+00 -1.10959504859881e+00 9.05050000000000e+00 2 2.11406250000000e+00 -1.22055455345869e+00 9.16700000000000e+00 3 2.30625000000000e+00 -1.33151405831857e+00 9.28350000000000e+00 4 1.92187500000000e+00 -1.10959504859881e+00 9.36700000000000e+00 5 2.11406250000000e+00 -1.22055455345869e+00 9.45050000000000e+00 6 2.30625000000000e+00 -1.33151405831857e+00 9.56700000000000e+00 7 1.92187500000000e+00 -1.10959504859881e+00 9.68350000000000e+00 8 2.11406250000000e+00 -1.22055455345869e+00 9.73400000000000e+00 9 2.30625000000000e+00 -1.33151405831857e+00 9.86700000000000e+00 10 SCALING= 1.0 1.0 1.0 ---------------------------------------------------------------------- INTERFACE= T NRIGHTHO= 10 NLBASIS= 10 NLEFTHOS= 10 NRBASIS= 10 LEFTBASIS X Y Z REFPOT -1.92187500000000e-01 1.10959504859881e-01 -1.00000000000000e+00 1 1 8.32667268468867e-17 2.77555756156289e-17 -9.49500000000000e-01 2 1 1.92187500000000e-01 -1.10959504859881e-01 -8.33000000000000e-01 3 2 3.84375000000000e-01 -2.21919009719762e-01 -7.16500000000000e-01 4 3 8.32667268468867e-17 0.00000000000000e+00 -6.33000000000000e-01 5 3 1.92187500000000e-01 -1.10959504859881e-01 -5.49500000000000e-01 6 3 3.84375000000000e-01 -2.21919009719762e-01 -4.33000000000000e-01 7 2 2.77555756156289e-17 1.38777878078145e-17 -3.16500000000000e-01 8 1 1.92187500000000e-01 -1.10959504859881e-01 -2.66000000000000e-01 9 1 3.84375000000000e-01 -2.21919009719762e-01 -1.33000000000000e-01 10 4 RIGHBASIS 1.53750000000000e+00 -8.87676038879049e-01 8.00000000000000e+00 1 1 1.72968750000000e+00 -9.98635543738930e-01 8.05050000000000e+00 2 1 1.92187500000000e+00 -1.10959504859881e+00 8.16700000000000e+00 3 2 2.11406250000000e+00 -1.22055455345869e+00 8.28350000000000e+00 4 3 1.72968750000000e+00 -9.98635543738930e-01 8.36700000000000e+00 5 3 1.92187500000000e+00 -1.10959504859881e+00 8.45050000000000e+00 6 3 2.11406250000000e+00 -1.22055455345869e+00 8.56700000000000e+00 7 2 1.72968750000000e+00 -9.98635543738930e-01 8.68350000000000e+00 8 1 1.92187500000000e+00 -1.10959504859881e+00 8.73400000000000e+00 9 1 2.11406250000000e+00 -1.22055455345869e+00 8.86700000000000e+00 10 4 --------------------------------------- ZPERIODL= -1.92187500000000e-01 1.10959504859881e-01 -1.00000000000000e+00 ZPERIODR= 1.92187500000000e-01 -1.10959504859881e-01 1.00000000000000e+00 ---------------------------------------------------------------------- Parameters for the clusters (if same spherical cluster else cylindrical) RCLUSTZ=0.65d0 RCLUSTXY=0.65d0 ---------------------------------------------------------------------- ATOMINFO Z LMXC KFG CLS REFPOT NTC FAC IRNS RMT WGHT 0.00 1 3 3 0 0 1 1 1 1. 235 2.2671000 1. 0.00 1 3 3 0 0 2 1 2 1. 248 2.2671000 1. 0.00 1 3 3 0 0 3 2 3 1. 216 2.4948000 1. 0.00 1 3 3 0 0 4 3 4 1. 205 2.3562000 1. 0.00 1 3 3 0 0 5 3 5 1. 199 2.3562000 1. 0.00 1 3 3 0 0 6 3 6 1. 205 2.3562000 1. 0.00 1 3 3 0 0 7 2 7 1. 216 2.4948000 1. 0.00 1 3 3 0 0 8 1 8 1. 248 2.2671000 1. 0.00 1 3 3 0 0 9 1 9 1. 235 2.2671000 1. 0.00 1 3 3 0 0 10 4 10 1. 199 2.5740000 1. 52.00 1 3 3 0 0 1 1 1 1. 235 2.2671000 1. 0.00 1 3 3 0 0 2 1 2 1. 248 2.2671000 1. 51.00 1 3 3 0 0 3 2 3 1. 216 2.4948000 1. 0.00 1 3 3 0 0 4 3 4 1. 205 2.3562000 1. 52.00 1 3 3 0 0 5 3 5 1. 199 2.3562000 1. 0.00 1 3 3 0 0 6 3 6 1. 205 2.3562000 1. 51.00 1 3 3 0 0 7 2 7 1. 216 2.4948000 1. 0.00 1 3 3 0 0 8 1 8 1. 248 2.2671000 1. 52.00 1 3 3 0 0 9 1 9 1. 235 2.2671000 1. 0.00 1 3 3 0 0 10 4 10 1. 199 2.5740000 1. 52.00 1 3 3 0 0 1 1 1 1. 235 2.2671000 1. 0.00 1 3 3 0 0 2 1 2 1. 248 2.2671000 1. 51.00 1 3 3 0 0 3 2 3 1. 216 2.4948000 1. 0.00 1 3 3 0 0 4 3 4 1. 205 2.3562000 1. 52.00 1 3 3 0 0 5 3 5 1. 199 2.3562000 1. 0.00 1 3 3 0 0 6 3 6 1. 205 2.3562000 1. 51.00 1 3 3 0 0 7 2 7 1. 216 2.4948000 1. 0.00 1 3 3 0 0 8 1 8 1. 248 2.2671000 1. 52.00 1 3 3 0 0 9 1 9 1. 235 2.2671000 1. 0.00 1 3 3 0 0 10 4 10 1. 199 2.5740000 1. 52.00 1 3 3 0 0 1 1 1 1. 235 2.2671000 1. 0.00 1 3 3 0 0 2 1 2 1. 248 2.2671000 1. 51.00 1 3 3 0 0 3 2 3 1. 216 2.4948000 1. 0.00 1 3 3 0 0 4 3 4 1. 205 2.3562000 1. 52.00 1 3 3 0 0 5 3 5 1. 199 2.3562000 1. 0.00 1 3 3 0 0 6 3 6 1. 205 2.3562000 1. 51.00 1 3 3 0 0 7 2 7 1. 216 2.4948000 1. 0.00 1 3 3 0 0 8 1 8 1. 248 2.2671000 1. 52.00 1 3 3 0 0 9 1 9 1. 235 2.2671000 1. 0.00 1 3 3 0 0 10 4 10 1. 199 2.5740000 1. 52.00 1 3 3 0 0 1 1 1 1. 235 2.2671000 1. 0.00 1 3 3 0 0 2 1 2 1. 248 2.2671000 1. 51.00 1 3 3 0 0 3 2 3 1. 216 2.4948000 1. 0.00 1 3 3 0 0 4 3 4 1. 205 2.3562000 1. 52.00 1 3 3 0 0 5 3 5 1. 199 2.3562000 1. 0.00 1 3 3 0 0 6 3 6 1. 205 2.3562000 1. 51.00 1 3 3 0 0 7 2 7 1. 216 2.4948000 1. 0.00 1 3 3 0 0 8 1 8 1. 248 2.2671000 1. 52.00 1 3 3 0 0 9 1 9 1. 235 2.2671000 1. 0.00 1 3 3 0 0 10 4 10 1. 199 2.5740000 1. 52.00 1 3 3 0 0 1 1 1 1. 235 2.2671000 1. 0.00 1 3 3 0 0 2 1 2 1. 248 2.2671000 1. 51.00 1 3 3 0 0 3 2 3 1. 216 2.4948000 1. 0.00 1 3 3 0 0 4 3 4 1. 205 2.3562000 1. 52.00 1 3 3 0 0 5 3 5 1. 199 2.3562000 1. 0.00 1 3 3 0 0 6 3 6 1. 205 2.3562000 1. 51.00 1 3 3 0 0 7 2 7 1. 216 2.4948000 1. 0.00 1 3 3 0 0 8 1 8 1. 248 2.2671000 1. 52.00 1 3 3 0 0 9 1 9 1. 235 2.2671000 1. 0.00 1 3 3 0 0 10 4 10 1. 199 2.5740000 1. 52.00 1 3 3 0 0 1 1 1 1. 235 2.2671000 1. 0.00 1 3 3 0 0 2 1 2 1. 248 2.2671000 1. 51.00 1 3 3 0 0 3 2 3 1. 216 2.4948000 1. 0.00 1 3 3 0 0 4 3 4 1. 205 2.3562000 1. 52.00 1 3 3 0 0 5 3 5 1. 199 2.3562000 1. 0.00 1 3 3 0 0 6 3 6 1. 205 2.3562000 1. 51.00 1 3 3 0 0 7 2 7 1. 216 2.4948000 1. 0.00 1 3 3 0 0 8 1 8 1. 248 2.2671000 1. 52.00 1 3 3 0 0 9 1 9 1. 235 2.2671000 1. 0.00 1 3 3 0 0 10 4 10 1. 199 2.5740000 1. 0.00 1 3 3 0 0 1 1 1 1. 235 2.2671000 1. 0.00 1 3 3 0 0 2 1 2 1. 248 2.2671000 1. 0.00 1 3 3 0 0 3 2 3 1. 216 2.4948000 1. 0.00 1 3 3 0 0 4 3 4 1. 205 2.3562000 1. 0.00 1 3 3 0 0 5 3 5 1. 199 2.3562000 1. 0.00 1 3 3 0 0 6 3 6 1. 205 2.3562000 1. 0.00 1 3 3 0 0 7 2 7 1. 216 2.4948000 1. 0.00 1 3 3 0 0 8 1 8 1. 248 2.2671000 1. 0.00 1 3 3 0 0 9 1 9 1. 235 2.2671000 1. 0.00 1 3 3 0 0 10 4 10 1. 199 2.5740000 1. ---------------------------------------------------------------------- EMIN EMAX TEMPR NPOL NPT1 NPT2 NPT3 -1.2 1.2 473. 7 7 40 6 -1.2 1.2 473. 5 5 30 3 -2.2 1.2 473. 5 5 40 3 -2.5 1.2 473. 0 0 100 0 0.6000 0.6500 20. 0 0 101 0 0.4055 0.4070 5. 0 0 101 0 0.55 0.75 400.d0 0 0 80 0 ---------------------------------------------------------------------- IRNUMX= 10 2TCCOR= 40 IPRCOR= 0 IFILE= 13 IPE= 0 KMT= 3 KWS= 2 KSHAPE= 2 IRM= 484 INS= 1 ICST= 2 INSREF= 0 KCOR= 1 KVREL= 1 KEXCOR= 2 ITCCOR= 50 KHYPERF= 0 KHFELD= 0 KEFG= 0 KFORCE= 0 KTE= 1 KPRE= 1 KVMAD= 0 KSCOEF= 0 IPOTOUT= 1 IGREENFUN= 0 ICC= 0 ISHIFT= 0 HFIELD= 0.0 VCONST= 0.0d0 NPAN_LOG= 17 NPAN_EQ= 7 NCHEB= 12 R_LOG= 0.80d0 BZDIVIDE= 40 40 1 ---------------------------------------------------------------------- NSTEPS IMIX STRMIX FCM QBOUND BRYMIX ITDBRY 500 5 0.0200 20.0 1.D-7 0.02 30 ---------------------------------------------------------------------- LINIPOL= f LRHOSYM=f LCOMPLEX= f Center of inversion : NZ=1 LCENTER= t LOGINV= f INIPOL= 0 IXIPOL= 0 CENTROFIN= 0.0 0.0 0.0 ---------------------------------------------------------------------- MMIN= 1 MMAX=6 mmin mmax (bands) SRINOUT= 0 0 0 00 sinn(0/1)sout(0/23)rin(0/1)rout(0/17) ---------------------------------------------------------------------- DIRECNO= 3 DIRECDEF 50 0.0 0.0 0.0 0.0 0.0 0.0 < Gamma 0.0 0.0 1.0 0.0 0.0 0.0 < H 50 0.0 0.0 0.0 0.0 0.0 0.0 < Gamma 1.0 1.0 0.0 0.0 0.0 0.0 < 50 0.0 0.0 0.0 0.0 0.0 0.0 < Gamma 1.0 1.0 1.0 0.0 0.0 0.0 < ---------------------------------------------------------------------- FILES 4Ryshift I12 potential I13 madelung I40 shapefun I19 scoef I25 ----------------------------------------|40--------------------------- ********************************************************************** This is used for decimation , put vacuum in the file to have vacuum DECIFILES fedeci.fp1 left (up) host fedeci.fp2 right (down) host ----------------------------------------|40--------------------------- Parameters for ewald sums RMAX=15.0d0 GMAX=900.d0 (fcc 7 65) ---------------------------------------------------------------------- PK! 1=masci_tools/tests/files/kkr/import_calc_old_style/jobfile.pbs#!/bin/bash #BSUB -J Sb2Te3_6QL_scf #BSUB -a openmpi #BSUB -P jara0078 #BSUB -M 4060 #BSUB -n 240 ##BSUB -x #BSUB -R "select[hpcwork]" #BSUB -W 24:00 #BSUB -u p.ruessmann@fz-juelich.de #BSUB -N module switch openmpi intelmpi # OMP environment variable: export OMP_NUM_THREADS=1 # correct stack size to avoid segmentation fault error when entering omp parallel region export OMP_STACKSIZE=2g ulimit -s unlimited # Do work: mpirun -np 240 ./kkr.x > out PK!(&_555masci_tools/tests/files/kkr/import_calc_old_style/out !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!! Most output written to output.myrank.txt files !!! !!! please check these files as well !!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ******************************************************************************* Screened Korringa-Kohn-Rostoker Electronic Structure Code for Bulk and Interfaces Juelich-Munich 2001 - 2016 Code version: v2.2 Compile options: mpi-rwth -mkl serial number for files:kkrjm_v2.2_mpi-rwth_20170912160859 ******************************************************************************* Number of MPI ranks used: 240 ******************************************************************************* Calling MADELUNG2D Exited MADELUNG2D ++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++ SCF ITERATIONS START +++ ++++++++++++++++++++++++++++++++++++++++++++++++++++++ started on 2017/ 9/12 at 16: 9: 9 memory demand per atom and energy point for rll, rllleft, sll and sllleft respectively: 17.06MB) <== Number of saved wavefunctions per atom and energy: 1; save rll: T; save sll: F; save rllleft: F; save sllleft: F Valence charge from Lloyds formula: 336.000383590185 Ne spin dn Ne spin up m_spin m_orb spin dn spin up TOT 0.00000320 0.00000320 -0.0000 0.0000 0.0000 -0.0000 TOT 0.00000342 0.00000342 0.0000 0.0000 -0.0000 0.0000 TOT 0.00000364 0.00000364 0.0000 0.0000 0.0000 -0.0000 TOT 0.00000391 0.00000391 -0.0000 0.0000 -0.0000 0.0000 TOT 0.00000891 0.00000891 -0.0000 -0.0000 0.0000 -0.0000 TOT 0.00001331 0.00001331 0.0000 0.0000 -0.0000 0.0000 TOT 0.00022554 0.00022554 0.0000 -0.0000 0.0000 -0.0000 TOT 0.02064774 0.02064774 -0.0000 0.0000 -0.0000 0.0000 TOT 0.02037426 0.02037426 -0.0000 -0.0000 0.0000 -0.0000 TOT 0.27758056 0.27758056 0.0000 -0.0000 -0.0026 0.0026 TOT 2.29423332 2.29423332 -0.0000 0.0000 0.0593 -0.0593 TOT 0.72499709 0.72499709 -0.0000 0.0000 -0.0065 0.0065 TOT 1.83269901 1.83269901 0.0000 0.0000 0.0429 -0.0429 TOT 0.71355778 0.71355778 -0.0000 0.0000 -0.0046 0.0046 TOT 2.33987520 2.33987520 -0.0000 0.0000 0.0538 -0.0538 TOT 0.71441263 0.71441263 -0.0000 0.0000 -0.0044 0.0044 TOT 1.83733992 1.83733992 0.0000 0.0000 0.0444 -0.0444 TOT 0.74323325 0.74323325 -0.0000 -0.0000 -0.0064 0.0064 TOT 2.30786403 2.30786403 -0.0000 0.0000 0.0573 -0.0573 TOT 0.56104763 0.56104763 -0.0000 0.0000 -0.0042 0.0042 TOT 2.30997226 2.30997226 0.0000 -0.0000 0.0574 -0.0574 TOT 0.74338934 0.74338934 0.0000 0.0000 -0.0063 0.0063 TOT 1.83613193 1.83613193 -0.0000 -0.0000 0.0444 -0.0444 TOT 0.71413448 0.71413448 0.0000 -0.0000 -0.0046 0.0046 TOT 2.33762880 2.33762880 -0.0000 0.0000 0.0545 -0.0545 TOT 0.71391362 0.71391362 -0.0000 -0.0000 -0.0047 0.0047 TOT 1.83692594 1.83692594 0.0000 -0.0000 0.0445 -0.0445 TOT 0.74309592 0.74309592 0.0000 0.0000 -0.0064 0.0064 TOT 2.30735666 2.30735666 0.0000 0.0000 0.0576 -0.0576 TOT 0.56118807 0.56118807 0.0000 -0.0000 -0.0042 0.0042 TOT 2.30881162 2.30881162 -0.0000 -0.0000 0.0574 -0.0574 TOT 0.74308521 0.74308521 -0.0000 0.0000 -0.0063 0.0063 TOT 1.83570529 1.83570529 -0.0000 -0.0000 0.0444 -0.0444 TOT 0.71383956 0.71383956 -0.0000 0.0000 -0.0046 0.0046 TOT 2.33713287 2.33713287 -0.0000 0.0000 0.0547 -0.0547 TOT 0.71375509 0.71375509 -0.0000 0.0000 -0.0047 0.0047 TOT 1.83597427 1.83597427 0.0000 -0.0000 0.0444 -0.0444 TOT 0.74297304 0.74297304 0.0000 0.0000 -0.0064 0.0064 TOT 2.30785951 2.30785951 0.0000 0.0000 0.0575 -0.0575 TOT 0.56120771 0.56120771 0.0000 -0.0000 -0.0042 0.0042 TOT 2.30785949 2.30785949 0.0000 -0.0000 0.0575 -0.0575 TOT 0.74297303 0.74297303 -0.0000 -0.0000 -0.0064 0.0064 TOT 1.83597429 1.83597429 -0.0000 -0.0000 0.0444 -0.0444 TOT 0.71375508 0.71375508 -0.0000 -0.0000 -0.0047 0.0047 TOT 2.33713290 2.33713290 0.0000 0.0000 0.0547 -0.0547 TOT 0.71383957 0.71383957 0.0000 -0.0000 -0.0046 0.0046 TOT 1.83570528 1.83570528 0.0000 0.0000 0.0444 -0.0444 TOT 0.74308519 0.74308519 0.0000 -0.0000 -0.0063 0.0063 TOT 2.30881160 2.30881160 0.0000 0.0000 0.0574 -0.0574 TOT 0.56118803 0.56118803 0.0000 0.0000 -0.0042 0.0042 TOT 2.30735676 2.30735676 -0.0000 0.0000 0.0576 -0.0576 TOT 0.74309590 0.74309590 -0.0000 -0.0000 -0.0064 0.0064 TOT 1.83692582 1.83692582 -0.0000 -0.0000 0.0445 -0.0445 TOT 0.71391360 0.71391360 0.0000 0.0000 -0.0047 0.0047 TOT 2.33762885 2.33762885 -0.0000 0.0000 0.0545 -0.0545 TOT 0.71413444 0.71413444 0.0000 0.0000 -0.0046 0.0046 TOT 1.83613190 1.83613190 -0.0000 0.0000 0.0444 -0.0444 TOT 0.74338926 0.74338926 -0.0000 0.0000 -0.0063 0.0063 TOT 2.30997196 2.30997196 0.0000 -0.0000 0.0574 -0.0574 TOT 0.56104754 0.56104754 -0.0000 0.0000 -0.0042 0.0042 TOT 2.30786434 2.30786434 0.0000 -0.0000 0.0573 -0.0573 TOT 0.74323315 0.74323315 -0.0000 -0.0000 -0.0064 0.0064 TOT 1.83733936 1.83733936 0.0000 -0.0000 0.0444 -0.0444 TOT 0.71441256 0.71441256 0.0000 -0.0000 -0.0044 0.0044 TOT 2.33987512 2.33987512 -0.0000 -0.0000 0.0538 -0.0538 TOT 0.71355762 0.71355762 0.0000 0.0000 -0.0046 0.0046 TOT 1.83269873 1.83269873 0.0000 -0.0000 0.0429 -0.0429 TOT 0.72499660 0.72499660 0.0000 -0.0000 -0.0065 0.0065 TOT 2.29423151 2.29423151 -0.0000 -0.0000 0.0593 -0.0593 TOT 0.27757879 0.27757879 0.0000 0.0000 -0.0026 0.0026 TOT 0.02037374 0.02037374 -0.0000 -0.0000 0.0000 -0.0000 TOT 0.02064722 0.02064722 0.0000 -0.0000 -0.0000 0.0000 TOT 0.00022552 0.00022552 -0.0000 -0.0000 0.0000 -0.0000 TOT 0.00001331 0.00001331 0.0000 0.0000 -0.0000 0.0000 TOT 0.00000891 0.00000891 -0.0000 -0.0000 0.0000 -0.0000 TOT 0.00000392 0.00000392 -0.0000 -0.0000 -0.0000 0.0000 TOT 0.00000376 0.00000376 0.0000 0.0000 0.0000 -0.0000 TOT 0.00000386 0.00000386 0.0000 0.0000 -0.0000 0.0000 TOT 0.00000392 0.00000392 0.0000 -0.0000 0.0000 -0.0000 TOT 0.00000344 0.00000344 0.0000 -0.0000 -0.0000 0.0000 ITERATION 1 charge neutrality in unit cell = -0.000001 TOTAL mag. moment in unit cell = -0.000000 new E FERMI 0.7499146321 DOS(E_F) = 1.297590 ITERATION 1 average rms-error : v+ + v- = 1.8449D-07 v+ - v- = 1.4159D-09 TOTAL ENERGY in ryd. : -399832.41619491 Iteration finished on 2017/ 9/12 at 16:51:45 Valence charge from Lloyds formula: 336.000383835260 Ne spin dn Ne spin up m_spin m_orb spin dn spin up TOT 0.00000320 0.00000320 -0.0000 -0.0000 0.0000 -0.0000 TOT 0.00000342 0.00000342 0.0000 -0.0000 -0.0000 0.0000 TOT 0.00000364 0.00000364 -0.0000 0.0000 0.0000 -0.0000 TOT 0.00000391 0.00000391 -0.0000 -0.0000 -0.0000 0.0000 TOT 0.00000891 0.00000891 0.0000 0.0000 0.0000 -0.0000 TOT 0.00001331 0.00001331 0.0000 0.0000 -0.0000 0.0000 TOT 0.00022554 0.00022554 -0.0000 -0.0000 0.0000 -0.0000 TOT 0.02064774 0.02064774 0.0000 0.0000 -0.0000 0.0000 TOT 0.02037426 0.02037426 -0.0000 -0.0000 0.0000 -0.0000 TOT 0.27758056 0.27758056 0.0000 -0.0000 -0.0026 0.0026 TOT 2.29423332 2.29423332 -0.0000 0.0000 0.0593 -0.0593 TOT 0.72499709 0.72499709 -0.0000 0.0000 -0.0065 0.0065 TOT 1.83269901 1.83269901 0.0000 0.0000 0.0429 -0.0429 TOT 0.71355778 0.71355778 -0.0000 -0.0000 -0.0046 0.0046 TOT 2.33987520 2.33987520 0.0000 -0.0000 0.0538 -0.0538 TOT 0.71441263 0.71441263 -0.0000 -0.0000 -0.0044 0.0044 TOT 1.83733993 1.83733993 0.0000 -0.0000 0.0444 -0.0444 TOT 0.74323325 0.74323325 -0.0000 -0.0000 -0.0064 0.0064 TOT 2.30786403 2.30786403 -0.0000 0.0000 0.0573 -0.0573 TOT 0.56104763 0.56104763 -0.0000 -0.0000 -0.0042 0.0042 TOT 2.30997226 2.30997226 -0.0000 -0.0000 0.0574 -0.0574 TOT 0.74338934 0.74338934 -0.0000 0.0000 -0.0063 0.0063 TOT 1.83613193 1.83613193 -0.0000 -0.0000 0.0444 -0.0444 TOT 0.71413448 0.71413448 0.0000 0.0000 -0.0046 0.0046 TOT 2.33762881 2.33762881 -0.0000 0.0000 0.0545 -0.0545 TOT 0.71391362 0.71391362 -0.0000 0.0000 -0.0047 0.0047 TOT 1.83692595 1.83692595 0.0000 0.0000 0.0445 -0.0445 TOT 0.74309593 0.74309593 -0.0000 0.0000 -0.0064 0.0064 TOT 2.30735667 2.30735667 0.0000 -0.0000 0.0576 -0.0576 TOT 0.56118808 0.56118808 0.0000 -0.0000 -0.0042 0.0042 TOT 2.30881163 2.30881163 -0.0000 -0.0000 0.0574 -0.0574 TOT 0.74308521 0.74308521 -0.0000 0.0000 -0.0063 0.0063 TOT 1.83570529 1.83570529 -0.0000 0.0000 0.0444 -0.0444 TOT 0.71383956 0.71383956 -0.0000 0.0000 -0.0046 0.0046 TOT 2.33713287 2.33713287 -0.0000 0.0000 0.0547 -0.0547 TOT 0.71375509 0.71375509 -0.0000 0.0000 -0.0047 0.0047 TOT 1.83597427 1.83597427 0.0000 -0.0000 0.0444 -0.0444 TOT 0.74297304 0.74297304 0.0000 -0.0000 -0.0064 0.0064 TOT 2.30785951 2.30785951 0.0000 0.0000 0.0575 -0.0575 TOT 0.56120771 0.56120771 0.0000 -0.0000 -0.0042 0.0042 TOT 2.30785949 2.30785949 0.0000 -0.0000 0.0575 -0.0575 TOT 0.74297303 0.74297303 -0.0000 -0.0000 -0.0064 0.0064 TOT 1.83597429 1.83597429 -0.0000 -0.0000 0.0444 -0.0444 TOT 0.71375508 0.71375508 -0.0000 0.0000 -0.0047 0.0047 TOT 2.33713290 2.33713290 0.0000 0.0000 0.0547 -0.0547 TOT 0.71383957 0.71383957 0.0000 -0.0000 -0.0046 0.0046 TOT 1.83570529 1.83570529 -0.0000 -0.0000 0.0444 -0.0444 TOT 0.74308520 0.74308520 -0.0000 -0.0000 -0.0063 0.0063 TOT 2.30881161 2.30881161 0.0000 -0.0000 0.0574 -0.0574 TOT 0.56118803 0.56118803 0.0000 0.0000 -0.0042 0.0042 TOT 2.30735677 2.30735677 0.0000 0.0000 0.0576 -0.0576 TOT 0.74309591 0.74309591 -0.0000 -0.0000 -0.0064 0.0064 TOT 1.83692583 1.83692583 -0.0000 0.0000 0.0445 -0.0445 TOT 0.71391360 0.71391360 -0.0000 -0.0000 -0.0047 0.0047 TOT 2.33762886 2.33762886 0.0000 -0.0000 0.0545 -0.0545 TOT 0.71413444 0.71413444 0.0000 -0.0000 -0.0046 0.0046 TOT 1.83613191 1.83613191 -0.0000 -0.0000 0.0444 -0.0444 TOT 0.74338926 0.74338926 -0.0000 -0.0000 -0.0063 0.0063 TOT 2.30997196 2.30997196 -0.0000 -0.0000 0.0574 -0.0574 TOT 0.56104754 0.56104754 -0.0000 0.0000 -0.0042 0.0042 TOT 2.30786435 2.30786435 0.0000 0.0000 0.0573 -0.0573 TOT 0.74323315 0.74323315 -0.0000 -0.0000 -0.0064 0.0064 TOT 1.83733937 1.83733937 0.0000 -0.0000 0.0444 -0.0444 TOT 0.71441256 0.71441256 0.0000 -0.0000 -0.0044 0.0044 TOT 2.33987513 2.33987513 -0.0000 -0.0000 0.0538 -0.0538 TOT 0.71355762 0.71355762 0.0000 0.0000 -0.0046 0.0046 TOT 1.83269874 1.83269874 0.0000 0.0000 0.0429 -0.0429 TOT 0.72499660 0.72499660 0.0000 -0.0000 -0.0065 0.0065 TOT 2.29423151 2.29423151 -0.0000 -0.0000 0.0593 -0.0593 TOT 0.27757879 0.27757879 0.0000 -0.0000 -0.0026 0.0026 TOT 0.02037374 0.02037374 -0.0000 -0.0000 0.0000 -0.0000 TOT 0.02064722 0.02064722 -0.0000 -0.0000 -0.0000 0.0000 TOT 0.00022552 0.00022552 0.0000 -0.0000 0.0000 -0.0000 TOT 0.00001331 0.00001331 0.0000 0.0000 -0.0000 0.0000 TOT 0.00000891 0.00000891 0.0000 0.0000 0.0000 -0.0000 TOT 0.00000392 0.00000392 -0.0000 0.0000 -0.0000 0.0000 TOT 0.00000376 0.00000376 0.0000 -0.0000 0.0000 -0.0000 TOT 0.00000386 0.00000386 0.0000 0.0000 -0.0000 0.0000 TOT 0.00000392 0.00000392 0.0000 0.0000 0.0000 -0.0000 TOT 0.00000344 0.00000344 -0.0000 -0.0000 -0.0000 0.0000 ITERATION 2 charge neutrality in unit cell = -0.000000 TOTAL mag. moment in unit cell = -0.000000 new E FERMI 0.7499146365 DOS(E_F) = 1.297590 ITERATION 2 average rms-error : v+ + v- = 2.3933D-07 v+ - v- = 9.9917D-10 TOTAL ENERGY in ryd. : -399832.41603458 Iteration finished on 2017/ 9/12 at 17:34:17 Valence charge from Lloyds formula: 336.000385059225 Ne spin dn Ne spin up m_spin m_orb spin dn spin up TOT 0.00000320 0.00000320 0.0000 0.0000 0.0000 -0.0000 TOT 0.00000342 0.00000342 0.0000 0.0000 -0.0000 0.0000 TOT 0.00000364 0.00000364 -0.0000 -0.0000 0.0000 -0.0000 TOT 0.00000391 0.00000391 -0.0000 0.0000 -0.0000 0.0000 TOT 0.00000891 0.00000891 0.0000 0.0000 0.0000 -0.0000 TOT 0.00001331 0.00001331 0.0000 -0.0000 -0.0000 0.0000 TOT 0.00022554 0.00022554 0.0000 -0.0000 0.0000 -0.0000 TOT 0.02064774 0.02064774 0.0000 0.0000 -0.0000 0.0000 TOT 0.02037426 0.02037426 0.0000 0.0000 0.0000 -0.0000 TOT 0.27758056 0.27758056 0.0000 -0.0000 -0.0026 0.0026 TOT 2.29423333 2.29423333 -0.0000 0.0000 0.0593 -0.0593 TOT 0.72499709 0.72499709 -0.0000 0.0000 -0.0065 0.0065 TOT 1.83269901 1.83269901 0.0000 -0.0000 0.0429 -0.0429 TOT 0.71355778 0.71355778 -0.0000 0.0000 -0.0046 0.0046 TOT 2.33987521 2.33987521 -0.0000 0.0000 0.0538 -0.0538 TOT 0.71441264 0.71441264 -0.0000 -0.0000 -0.0044 0.0044 TOT 1.83733993 1.83733993 0.0000 0.0000 0.0444 -0.0444 TOT 0.74323325 0.74323325 -0.0000 0.0000 -0.0064 0.0064 TOT 2.30786403 2.30786403 0.0000 0.0000 0.0573 -0.0573 TOT 0.56104763 0.56104763 -0.0000 -0.0000 -0.0042 0.0042 TOT 2.30997227 2.30997227 -0.0000 0.0000 0.0574 -0.0574 TOT 0.74338934 0.74338934 -0.0000 0.0000 -0.0063 0.0063 TOT 1.83613194 1.83613194 -0.0000 -0.0000 0.0444 -0.0444 TOT 0.71413449 0.71413449 0.0000 0.0000 -0.0046 0.0046 TOT 2.33762881 2.33762881 -0.0000 0.0000 0.0545 -0.0545 TOT 0.71391362 0.71391362 -0.0000 0.0000 -0.0047 0.0047 TOT 1.83692595 1.83692595 0.0000 0.0000 0.0445 -0.0445 TOT 0.74309593 0.74309593 0.0000 -0.0000 -0.0064 0.0064 TOT 2.30735667 2.30735667 -0.0000 0.0000 0.0576 -0.0576 TOT 0.56118808 0.56118808 0.0000 0.0000 -0.0042 0.0042 TOT 2.30881163 2.30881163 -0.0000 -0.0000 0.0574 -0.0574 TOT 0.74308521 0.74308521 0.0000 0.0000 -0.0063 0.0063 TOT 1.83570529 1.83570529 -0.0000 0.0000 0.0444 -0.0444 TOT 0.71383956 0.71383956 -0.0000 0.0000 -0.0046 0.0046 TOT 2.33713287 2.33713287 -0.0000 0.0000 0.0547 -0.0547 TOT 0.71375509 0.71375509 -0.0000 0.0000 -0.0047 0.0047 TOT 1.83597428 1.83597428 0.0000 -0.0000 0.0444 -0.0444 TOT 0.74297304 0.74297304 -0.0000 -0.0000 -0.0064 0.0064 TOT 2.30785952 2.30785952 0.0000 0.0000 0.0575 -0.0575 TOT 0.56120772 0.56120772 0.0000 -0.0000 -0.0042 0.0042 TOT 2.30785950 2.30785950 0.0000 -0.0000 0.0575 -0.0575 TOT 0.74297303 0.74297303 0.0000 -0.0000 -0.0064 0.0064 TOT 1.83597429 1.83597429 -0.0000 0.0000 0.0444 -0.0444 TOT 0.71375509 0.71375509 -0.0000 -0.0000 -0.0047 0.0047 TOT 2.33713290 2.33713290 0.0000 -0.0000 0.0547 -0.0547 TOT 0.71383957 0.71383957 -0.0000 -0.0000 -0.0046 0.0046 TOT 1.83570529 1.83570529 0.0000 0.0000 0.0444 -0.0444 TOT 0.74308520 0.74308520 0.0000 0.0000 -0.0063 0.0063 TOT 2.30881161 2.30881161 0.0000 0.0000 0.0574 -0.0574 TOT 0.56118803 0.56118803 0.0000 -0.0000 -0.0042 0.0042 TOT 2.30735677 2.30735677 -0.0000 -0.0000 0.0576 -0.0576 TOT 0.74309591 0.74309591 0.0000 0.0000 -0.0064 0.0064 TOT 1.83692583 1.83692583 -0.0000 0.0000 0.0445 -0.0445 TOT 0.71391360 0.71391360 -0.0000 -0.0000 -0.0047 0.0047 TOT 2.33762886 2.33762886 0.0000 0.0000 0.0545 -0.0545 TOT 0.71413444 0.71413444 0.0000 -0.0000 -0.0046 0.0046 TOT 1.83613191 1.83613191 -0.0000 -0.0000 0.0444 -0.0444 TOT 0.74338926 0.74338926 0.0000 -0.0000 -0.0063 0.0063 TOT 2.30997197 2.30997197 -0.0000 -0.0000 0.0574 -0.0574 TOT 0.56104754 0.56104754 -0.0000 0.0000 -0.0042 0.0042 TOT 2.30786435 2.30786435 0.0000 -0.0000 0.0573 -0.0573 TOT 0.74323315 0.74323315 -0.0000 0.0000 -0.0064 0.0064 TOT 1.83733937 1.83733937 0.0000 -0.0000 0.0444 -0.0444 TOT 0.71441256 0.71441256 0.0000 0.0000 -0.0044 0.0044 TOT 2.33987513 2.33987513 -0.0000 -0.0000 0.0538 -0.0538 TOT 0.71355762 0.71355762 0.0000 0.0000 -0.0046 0.0046 TOT 1.83269874 1.83269874 0.0000 -0.0000 0.0429 -0.0429 TOT 0.72499660 0.72499660 0.0000 -0.0000 -0.0065 0.0065 TOT 2.29423151 2.29423151 -0.0000 -0.0000 0.0593 -0.0593 TOT 0.27757879 0.27757879 0.0000 0.0000 -0.0026 0.0026 TOT 0.02037374 0.02037374 -0.0000 0.0000 0.0000 -0.0000 TOT 0.02064722 0.02064722 0.0000 -0.0000 -0.0000 0.0000 TOT 0.00022552 0.00022552 0.0000 0.0000 0.0000 -0.0000 TOT 0.00001331 0.00001331 -0.0000 -0.0000 -0.0000 0.0000 TOT 0.00000891 0.00000891 -0.0000 0.0000 0.0000 -0.0000 TOT 0.00000392 0.00000392 0.0000 -0.0000 -0.0000 0.0000 TOT 0.00000376 0.00000376 0.0000 -0.0000 0.0000 -0.0000 TOT 0.00000386 0.00000386 0.0000 0.0000 -0.0000 0.0000 TOT 0.00000392 0.00000392 0.0000 -0.0000 0.0000 -0.0000 TOT 0.00000344 0.00000344 -0.0000 0.0000 -0.0000 0.0000 ITERATION 3 charge neutrality in unit cell = 0.000000 TOTAL mag. moment in unit cell = 0.000000 new E FERMI 0.7499146350 DOS(E_F) = 1.297590 ITERATION 3 average rms-error : v+ + v- = 3.8161D-07 v+ - v- = 1.0069D-09 TOTAL ENERGY in ryd. : -399832.41615491 Iteration finished on 2017/ 9/12 at 18:16:46 Valence charge from Lloyds formula: 336.000386002632 Ne spin dn Ne spin up m_spin m_orb spin dn spin up TOT 0.00000320 0.00000320 0.0000 0.0000 0.0000 -0.0000 TOT 0.00000342 0.00000342 -0.0000 0.0000 -0.0000 0.0000 TOT 0.00000364 0.00000364 0.0000 -0.0000 0.0000 -0.0000 TOT 0.00000391 0.00000391 -0.0000 -0.0000 -0.0000 0.0000 TOT 0.00000891 0.00000891 0.0000 -0.0000 0.0000 -0.0000 TOT 0.00001331 0.00001331 0.0000 -0.0000 -0.0000 0.0000 TOT 0.00022554 0.00022554 0.0000 0.0000 0.0000 -0.0000 TOT 0.02064774 0.02064774 0.0000 0.0000 -0.0000 0.0000 TOT 0.02037426 0.02037426 0.0000 0.0000 0.0000 -0.0000 TOT 0.27758056 0.27758056 0.0000 -0.0000 -0.0026 0.0026 TOT 2.29423333 2.29423333 -0.0000 0.0000 0.0593 -0.0593 TOT 0.72499709 0.72499709 -0.0000 -0.0000 -0.0065 0.0065 TOT 1.83269901 1.83269901 0.0000 0.0000 0.0429 -0.0429 TOT 0.71355778 0.71355778 -0.0000 -0.0000 -0.0046 0.0046 TOT 2.33987521 2.33987521 -0.0000 0.0000 0.0538 -0.0538 TOT 0.71441264 0.71441264 -0.0000 0.0000 -0.0044 0.0044 TOT 1.83733993 1.83733993 0.0000 0.0000 0.0444 -0.0444 TOT 0.74323325 0.74323325 -0.0000 0.0000 -0.0064 0.0064 TOT 2.30786404 2.30786404 0.0000 0.0000 0.0573 -0.0573 TOT 0.56104763 0.56104763 -0.0000 -0.0000 -0.0042 0.0042 TOT 2.30997227 2.30997227 -0.0000 -0.0000 0.0574 -0.0574 TOT 0.74338934 0.74338934 -0.0000 0.0000 -0.0063 0.0063 TOT 1.83613193 1.83613193 -0.0000 -0.0000 0.0444 -0.0444 TOT 0.71413448 0.71413448 0.0000 -0.0000 -0.0046 0.0046 TOT 2.33762881 2.33762881 -0.0000 0.0000 0.0545 -0.0545 TOT 0.71391362 0.71391362 -0.0000 0.0000 -0.0047 0.0047 TOT 1.83692594 1.83692594 0.0000 0.0000 0.0445 -0.0445 TOT 0.74309593 0.74309593 -0.0000 -0.0000 -0.0064 0.0064 TOT 2.30735667 2.30735667 -0.0000 0.0000 0.0576 -0.0576 TOT 0.56118808 0.56118808 0.0000 0.0000 -0.0042 0.0042 TOT 2.30881163 2.30881163 -0.0000 -0.0000 0.0574 -0.0574 TOT 0.74308521 0.74308521 -0.0000 0.0000 -0.0063 0.0063 TOT 1.83570528 1.83570528 -0.0000 -0.0000 0.0444 -0.0444 TOT 0.71383956 0.71383956 -0.0000 -0.0000 -0.0046 0.0046 TOT 2.33713287 2.33713287 -0.0000 0.0000 0.0547 -0.0547 TOT 0.71375509 0.71375509 -0.0000 0.0000 -0.0047 0.0047 TOT 1.83597427 1.83597427 0.0000 0.0000 0.0444 -0.0444 TOT 0.74297304 0.74297304 -0.0000 -0.0000 -0.0064 0.0064 TOT 2.30785952 2.30785952 0.0000 0.0000 0.0575 -0.0575 TOT 0.56120772 0.56120772 0.0000 -0.0000 -0.0042 0.0042 TOT 2.30785950 2.30785950 0.0000 -0.0000 0.0575 -0.0575 TOT 0.74297303 0.74297303 0.0000 -0.0000 -0.0064 0.0064 TOT 1.83597428 1.83597428 -0.0000 -0.0000 0.0444 -0.0444 TOT 0.71375508 0.71375508 0.0000 -0.0000 -0.0047 0.0047 TOT 2.33713290 2.33713290 -0.0000 -0.0000 0.0547 -0.0547 TOT 0.71383957 0.71383957 -0.0000 0.0000 -0.0046 0.0046 TOT 1.83570528 1.83570528 -0.0000 0.0000 0.0444 -0.0444 TOT 0.74308520 0.74308520 -0.0000 0.0000 -0.0063 0.0063 TOT 2.30881161 2.30881161 -0.0000 0.0000 0.0574 -0.0574 TOT 0.56118803 0.56118803 -0.0000 0.0000 -0.0042 0.0042 TOT 2.30735677 2.30735677 -0.0000 0.0000 0.0576 -0.0576 TOT 0.74309591 0.74309591 -0.0000 0.0000 -0.0064 0.0064 TOT 1.83692582 1.83692582 -0.0000 0.0000 0.0445 -0.0445 TOT 0.71391360 0.71391360 -0.0000 -0.0000 -0.0047 0.0047 TOT 2.33762886 2.33762886 -0.0000 -0.0000 0.0545 -0.0545 TOT 0.71413444 0.71413444 -0.0000 -0.0000 -0.0046 0.0046 TOT 1.83613190 1.83613190 0.0000 0.0000 0.0444 -0.0444 TOT 0.74338926 0.74338926 -0.0000 0.0000 -0.0063 0.0063 TOT 2.30997197 2.30997197 0.0000 0.0000 0.0574 -0.0574 TOT 0.56104754 0.56104754 -0.0000 -0.0000 -0.0042 0.0042 TOT 2.30786435 2.30786435 0.0000 -0.0000 0.0573 -0.0573 TOT 0.74323315 0.74323315 0.0000 0.0000 -0.0064 0.0064 TOT 1.83733937 1.83733937 -0.0000 -0.0000 0.0444 -0.0444 TOT 0.71441256 0.71441256 -0.0000 -0.0000 -0.0044 0.0044 TOT 2.33987513 2.33987513 -0.0000 0.0000 0.0538 -0.0538 TOT 0.71355762 0.71355762 -0.0000 -0.0000 -0.0046 0.0046 TOT 1.83269874 1.83269874 0.0000 0.0000 0.0429 -0.0429 TOT 0.72499660 0.72499660 0.0000 -0.0000 -0.0065 0.0065 TOT 2.29423152 2.29423152 0.0000 0.0000 0.0593 -0.0593 TOT 0.27757880 0.27757880 0.0000 -0.0000 -0.0026 0.0026 TOT 0.02037374 0.02037374 -0.0000 0.0000 0.0000 -0.0000 TOT 0.02064722 0.02064722 0.0000 0.0000 -0.0000 0.0000 TOT 0.00022552 0.00022552 -0.0000 0.0000 0.0000 -0.0000 TOT 0.00001331 0.00001331 0.0000 -0.0000 -0.0000 0.0000 TOT 0.00000891 0.00000891 0.0000 0.0000 0.0000 -0.0000 TOT 0.00000392 0.00000392 0.0000 -0.0000 -0.0000 0.0000 TOT 0.00000376 0.00000376 0.0000 0.0000 0.0000 -0.0000 TOT 0.00000386 0.00000386 -0.0000 -0.0000 -0.0000 0.0000 TOT 0.00000392 0.00000392 -0.0000 0.0000 0.0000 -0.0000 TOT 0.00000344 0.00000344 -0.0000 -0.0000 -0.0000 0.0000 ITERATION 4 charge neutrality in unit cell = 0.000001 TOTAL mag. moment in unit cell = 0.000000 new E FERMI 0.7499146289 DOS(E_F) = 1.297590 ITERATION 4 average rms-error : v+ + v- = 1.7981D-07 v+ - v- = 8.6070D-10 TOTAL ENERGY in ryd. : -399832.41603534 Iteration finished on 2017/ 9/12 at 18:59:14 Valence charge from Lloyds formula: 336.000383304201 Ne spin dn Ne spin up m_spin m_orb spin dn spin up TOT 0.00000320 0.00000320 0.0000 -0.0000 0.0000 -0.0000 TOT 0.00000342 0.00000342 -0.0000 0.0000 -0.0000 0.0000 TOT 0.00000364 0.00000364 0.0000 0.0000 0.0000 -0.0000 TOT 0.00000391 0.00000391 0.0000 0.0000 -0.0000 0.0000 TOT 0.00000891 0.00000891 0.0000 0.0000 0.0000 -0.0000 TOT 0.00001331 0.00001331 0.0000 -0.0000 -0.0000 0.0000 TOT 0.00022554 0.00022554 0.0000 0.0000 0.0000 -0.0000 TOT 0.02064774 0.02064774 0.0000 0.0000 -0.0000 0.0000 TOT 0.02037426 0.02037426 0.0000 0.0000 0.0000 -0.0000 TOT 0.27758056 0.27758056 0.0000 -0.0000 -0.0026 0.0026 TOT 2.29423333 2.29423333 -0.0000 0.0000 0.0593 -0.0593 TOT 0.72499709 0.72499709 -0.0000 0.0000 -0.0065 0.0065 TOT 1.83269900 1.83269900 0.0000 0.0000 0.0429 -0.0429 TOT 0.71355778 0.71355778 -0.0000 -0.0000 -0.0046 0.0046 TOT 2.33987521 2.33987521 -0.0000 -0.0000 0.0538 -0.0538 TOT 0.71441264 0.71441264 -0.0000 -0.0000 -0.0044 0.0044 TOT 1.83733993 1.83733993 0.0000 0.0000 0.0444 -0.0444 TOT 0.74323325 0.74323325 -0.0000 0.0000 -0.0064 0.0064 TOT 2.30786404 2.30786404 0.0000 0.0000 0.0573 -0.0573 TOT 0.56104763 0.56104763 -0.0000 -0.0000 -0.0042 0.0042 TOT 2.30997227 2.30997227 -0.0000 -0.0000 0.0574 -0.0574 TOT 0.74338934 0.74338934 -0.0000 0.0000 -0.0063 0.0063 TOT 1.83613192 1.83613192 -0.0000 -0.0000 0.0444 -0.0444 TOT 0.71413448 0.71413448 -0.0000 0.0000 -0.0046 0.0046 TOT 2.33762881 2.33762881 -0.0000 -0.0000 0.0545 -0.0545 TOT 0.71391362 0.71391362 -0.0000 -0.0000 -0.0047 0.0047 TOT 1.83692594 1.83692594 0.0000 0.0000 0.0445 -0.0445 TOT 0.74309592 0.74309592 -0.0000 -0.0000 -0.0064 0.0064 TOT 2.30735667 2.30735667 -0.0000 0.0000 0.0576 -0.0576 TOT 0.56118807 0.56118807 0.0000 0.0000 -0.0042 0.0042 TOT 2.30881163 2.30881163 -0.0000 0.0000 0.0574 -0.0574 TOT 0.74308521 0.74308521 0.0000 0.0000 -0.0063 0.0063 TOT 1.83570528 1.83570528 -0.0000 -0.0000 0.0444 -0.0444 TOT 0.71383956 0.71383956 -0.0000 0.0000 -0.0046 0.0046 TOT 2.33713287 2.33713287 -0.0000 -0.0000 0.0547 -0.0547 TOT 0.71375509 0.71375509 -0.0000 0.0000 -0.0047 0.0047 TOT 1.83597426 1.83597426 0.0000 -0.0000 0.0444 -0.0444 TOT 0.74297304 0.74297304 0.0000 -0.0000 -0.0064 0.0064 TOT 2.30785952 2.30785952 0.0000 0.0000 0.0575 -0.0575 TOT 0.56120771 0.56120771 0.0000 -0.0000 -0.0042 0.0042 TOT 2.30785949 2.30785949 0.0000 -0.0000 0.0575 -0.0575 TOT 0.74297303 0.74297303 0.0000 -0.0000 -0.0064 0.0064 TOT 1.83597428 1.83597428 -0.0000 -0.0000 0.0444 -0.0444 TOT 0.71375508 0.71375508 -0.0000 -0.0000 -0.0047 0.0047 TOT 2.33713290 2.33713290 0.0000 0.0000 0.0547 -0.0547 TOT 0.71383956 0.71383956 0.0000 -0.0000 -0.0046 0.0046 TOT 1.83570527 1.83570527 0.0000 -0.0000 0.0444 -0.0444 TOT 0.74308519 0.74308519 0.0000 -0.0000 -0.0063 0.0063 TOT 2.30881161 2.30881161 0.0000 -0.0000 0.0574 -0.0574 TOT 0.56118803 0.56118803 0.0000 0.0000 -0.0042 0.0042 TOT 2.30735677 2.30735677 0.0000 0.0000 0.0576 -0.0576 TOT 0.74309590 0.74309590 -0.0000 -0.0000 -0.0064 0.0064 TOT 1.83692582 1.83692582 -0.0000 -0.0000 0.0445 -0.0445 TOT 0.71391360 0.71391360 -0.0000 -0.0000 -0.0047 0.0047 TOT 2.33762886 2.33762886 0.0000 0.0000 0.0545 -0.0545 TOT 0.71413444 0.71413444 -0.0000 -0.0000 -0.0046 0.0046 TOT 1.83613190 1.83613190 0.0000 0.0000 0.0444 -0.0444 TOT 0.74338925 0.74338925 0.0000 -0.0000 -0.0063 0.0063 TOT 2.30997197 2.30997197 0.0000 -0.0000 0.0574 -0.0574 TOT 0.56104754 0.56104754 -0.0000 0.0000 -0.0042 0.0042 TOT 2.30786435 2.30786435 -0.0000 -0.0000 0.0573 -0.0573 TOT 0.74323315 0.74323315 0.0000 0.0000 -0.0064 0.0064 TOT 1.83733937 1.83733937 -0.0000 0.0000 0.0444 -0.0444 TOT 0.71441256 0.71441256 0.0000 0.0000 -0.0044 0.0044 TOT 2.33987513 2.33987513 -0.0000 -0.0000 0.0538 -0.0538 TOT 0.71355762 0.71355762 0.0000 0.0000 -0.0046 0.0046 TOT 1.83269873 1.83269873 0.0000 0.0000 0.0429 -0.0429 TOT 0.72499660 0.72499660 0.0000 0.0000 -0.0065 0.0065 TOT 2.29423151 2.29423151 -0.0000 -0.0000 0.0593 -0.0593 TOT 0.27757880 0.27757880 0.0000 -0.0000 -0.0026 0.0026 TOT 0.02037374 0.02037374 -0.0000 0.0000 0.0000 -0.0000 TOT 0.02064722 0.02064722 0.0000 0.0000 -0.0000 0.0000 TOT 0.00022552 0.00022552 -0.0000 0.0000 0.0000 -0.0000 TOT 0.00001331 0.00001331 0.0000 -0.0000 -0.0000 0.0000 TOT 0.00000891 0.00000891 0.0000 0.0000 0.0000 -0.0000 TOT 0.00000392 0.00000392 0.0000 0.0000 -0.0000 0.0000 TOT 0.00000376 0.00000376 0.0000 -0.0000 0.0000 -0.0000 TOT 0.00000386 0.00000386 -0.0000 0.0000 -0.0000 0.0000 TOT 0.00000392 0.00000392 0.0000 -0.0000 0.0000 -0.0000 TOT 0.00000344 0.00000344 -0.0000 0.0000 0.0000 0.0000 ITERATION 5 charge neutrality in unit cell = -0.000001 TOTAL mag. moment in unit cell = 0.000000 new E FERMI 0.7499146359 DOS(E_F) = 1.297590 ITERATION 5 average rms-error : v+ + v- = 1.3191D-07 v+ - v- = 1.1598D-09 TOTAL ENERGY in ryd. : -399832.41603688 Iteration finished on 2017/ 9/12 at 19:41:45 Valence charge from Lloyds formula: 336.000385839660 Ne spin dn Ne spin up m_spin m_orb spin dn spin up TOT 0.00000320 0.00000320 -0.0000 0.0000 0.0000 -0.0000 TOT 0.00000342 0.00000342 -0.0000 0.0000 -0.0000 0.0000 TOT 0.00000364 0.00000364 0.0000 0.0000 0.0000 -0.0000 TOT 0.00000391 0.00000391 -0.0000 -0.0000 -0.0000 0.0000 TOT 0.00000891 0.00000891 -0.0000 0.0000 0.0000 -0.0000 TOT 0.00001331 0.00001331 -0.0000 -0.0000 -0.0000 0.0000 TOT 0.00022554 0.00022554 0.0000 -0.0000 0.0000 -0.0000 TOT 0.02064774 0.02064774 -0.0000 0.0000 -0.0000 0.0000 TOT 0.02037426 0.02037426 0.0000 -0.0000 0.0000 -0.0000 TOT 0.27758056 0.27758056 0.0000 -0.0000 -0.0026 0.0026 TOT 2.29423332 2.29423332 -0.0000 0.0000 0.0593 -0.0593 TOT 0.72499709 0.72499709 -0.0000 -0.0000 -0.0065 0.0065 TOT 1.83269901 1.83269901 0.0000 -0.0000 0.0429 -0.0429 TOT 0.71355778 0.71355778 -0.0000 -0.0000 -0.0046 0.0046 TOT 2.33987521 2.33987521 -0.0000 0.0000 0.0538 -0.0538 TOT 0.71441264 0.71441264 -0.0000 -0.0000 -0.0044 0.0044 TOT 1.83733993 1.83733993 0.0000 0.0000 0.0444 -0.0444 TOT 0.74323325 0.74323325 0.0000 -0.0000 -0.0064 0.0064 TOT 2.30786404 2.30786404 -0.0000 0.0000 0.0573 -0.0573 TOT 0.56104763 0.56104763 -0.0000 0.0000 -0.0042 0.0042 TOT 2.30997226 2.30997226 0.0000 -0.0000 0.0574 -0.0574 TOT 0.74338934 0.74338934 -0.0000 0.0000 -0.0063 0.0063 TOT 1.83613194 1.83613194 -0.0000 -0.0000 0.0444 -0.0444 TOT 0.71413449 0.71413449 0.0000 0.0000 -0.0046 0.0046 TOT 2.33762881 2.33762881 -0.0000 0.0000 0.0545 -0.0545 TOT 0.71391362 0.71391362 -0.0000 0.0000 -0.0047 0.0047 TOT 1.83692595 1.83692595 0.0000 -0.0000 0.0445 -0.0445 TOT 0.74309593 0.74309593 -0.0000 -0.0000 -0.0064 0.0064 TOT 2.30735667 2.30735667 0.0000 0.0000 0.0576 -0.0576 TOT 0.56118808 0.56118808 0.0000 0.0000 -0.0042 0.0042 TOT 2.30881163 2.30881163 -0.0000 -0.0000 0.0574 -0.0574 TOT 0.74308521 0.74308521 -0.0000 0.0000 -0.0063 0.0063 TOT 1.83570529 1.83570529 -0.0000 -0.0000 0.0444 -0.0444 TOT 0.71383956 0.71383956 -0.0000 -0.0000 -0.0046 0.0046 TOT 2.33713287 2.33713287 -0.0000 -0.0000 0.0547 -0.0547 TOT 0.71375509 0.71375509 -0.0000 0.0000 -0.0047 0.0047 TOT 1.83597428 1.83597428 0.0000 -0.0000 0.0444 -0.0444 TOT 0.74297304 0.74297304 0.0000 0.0000 -0.0064 0.0064 TOT 2.30785952 2.30785952 0.0000 0.0000 0.0575 -0.0575 TOT 0.56120772 0.56120772 0.0000 -0.0000 -0.0042 0.0042 TOT 2.30785950 2.30785950 0.0000 -0.0000 0.0575 -0.0575 TOT 0.74297303 0.74297303 -0.0000 0.0000 -0.0064 0.0064 TOT 1.83597429 1.83597429 -0.0000 -0.0000 0.0444 -0.0444 TOT 0.71375509 0.71375509 -0.0000 -0.0000 -0.0047 0.0047 TOT 2.33713290 2.33713290 0.0000 0.0000 0.0547 -0.0547 TOT 0.71383957 0.71383957 0.0000 -0.0000 -0.0046 0.0046 TOT 1.83570529 1.83570529 0.0000 -0.0000 0.0444 -0.0444 TOT 0.74308520 0.74308520 -0.0000 0.0000 -0.0063 0.0063 TOT 2.30881161 2.30881161 0.0000 0.0000 0.0574 -0.0574 TOT 0.56118803 0.56118803 0.0000 -0.0000 -0.0042 0.0042 TOT 2.30735677 2.30735677 0.0000 -0.0000 0.0576 -0.0576 TOT 0.74309591 0.74309591 -0.0000 -0.0000 -0.0064 0.0064 TOT 1.83692583 1.83692583 0.0000 0.0000 0.0445 -0.0445 TOT 0.71391360 0.71391360 -0.0000 0.0000 -0.0047 0.0047 TOT 2.33762886 2.33762886 0.0000 0.0000 0.0545 -0.0545 TOT 0.71413444 0.71413444 -0.0000 -0.0000 -0.0046 0.0046 TOT 1.83613191 1.83613191 -0.0000 -0.0000 0.0444 -0.0444 TOT 0.74338926 0.74338926 0.0000 0.0000 -0.0063 0.0063 TOT 2.30997197 2.30997197 0.0000 -0.0000 0.0574 -0.0574 TOT 0.56104754 0.56104754 -0.0000 0.0000 -0.0042 0.0042 TOT 2.30786435 2.30786435 0.0000 -0.0000 0.0573 -0.0573 TOT 0.74323315 0.74323315 -0.0000 0.0000 -0.0064 0.0064 TOT 1.83733937 1.83733937 0.0000 0.0000 0.0444 -0.0444 TOT 0.71441256 0.71441256 0.0000 0.0000 -0.0044 0.0044 TOT 2.33987513 2.33987513 -0.0000 -0.0000 0.0538 -0.0538 TOT 0.71355762 0.71355762 0.0000 -0.0000 -0.0046 0.0046 TOT 1.83269874 1.83269874 0.0000 -0.0000 0.0429 -0.0429 TOT 0.72499660 0.72499660 0.0000 -0.0000 -0.0065 0.0065 TOT 2.29423151 2.29423151 -0.0000 0.0000 0.0593 -0.0593 TOT 0.27757879 0.27757879 0.0000 0.0000 -0.0026 0.0026 TOT 0.02037374 0.02037374 0.0000 -0.0000 0.0000 -0.0000 TOT 0.02064722 0.02064722 -0.0000 0.0000 -0.0000 0.0000 TOT 0.00022552 0.00022552 -0.0000 0.0000 0.0000 -0.0000 TOT 0.00001331 0.00001331 -0.0000 0.0000 -0.0000 0.0000 TOT 0.00000891 0.00000891 0.0000 0.0000 0.0000 -0.0000 TOT 0.00000392 0.00000392 0.0000 -0.0000 -0.0000 0.0000 TOT 0.00000376 0.00000376 0.0000 -0.0000 0.0000 -0.0000 TOT 0.00000386 0.00000386 -0.0000 -0.0000 -0.0000 0.0000 TOT 0.00000392 0.00000392 -0.0000 0.0000 0.0000 -0.0000 TOT 0.00000344 0.00000344 0.0000 -0.0000 -0.0000 -0.0000 ITERATION 6 charge neutrality in unit cell = 0.000001 TOTAL mag. moment in unit cell = -0.000000 new E FERMI 0.7499146306 DOS(E_F) = 1.297590 ITERATION 6 average rms-error : v+ + v- = 3.9159D-07 v+ - v- = 1.0654D-09 TOTAL ENERGY in ryd. : -399832.41622884 Iteration finished on 2017/ 9/12 at 20:24:15 Valence charge from Lloyds formula: 336.000384112201 Ne spin dn Ne spin up m_spin m_orb spin dn spin up TOT 0.00000320 0.00000320 -0.0000 0.0000 0.0000 -0.0000 TOT 0.00000342 0.00000342 0.0000 -0.0000 -0.0000 0.0000 TOT 0.00000364 0.00000364 0.0000 -0.0000 0.0000 -0.0000 TOT 0.00000391 0.00000391 -0.0000 0.0000 -0.0000 0.0000 TOT 0.00000891 0.00000891 0.0000 0.0000 0.0000 -0.0000 TOT 0.00001331 0.00001331 0.0000 -0.0000 -0.0000 0.0000 TOT 0.00022554 0.00022554 0.0000 0.0000 0.0000 -0.0000 TOT 0.02064774 0.02064774 -0.0000 0.0000 -0.0000 0.0000 TOT 0.02037426 0.02037426 0.0000 0.0000 0.0000 -0.0000 TOT 0.27758056 0.27758056 0.0000 -0.0000 -0.0026 0.0026 TOT 2.29423332 2.29423332 -0.0000 -0.0000 0.0593 -0.0593 TOT 0.72499708 0.72499708 -0.0000 -0.0000 -0.0065 0.0065 TOT 1.83269901 1.83269901 -0.0000 -0.0000 0.0429 -0.0429 TOT 0.71355778 0.71355778 -0.0000 -0.0000 -0.0046 0.0046 TOT 2.33987522 2.33987522 -0.0000 0.0000 0.0538 -0.0538 TOT 0.71441264 0.71441264 -0.0000 0.0000 -0.0044 0.0044 TOT 1.83733993 1.83733993 0.0000 -0.0000 0.0444 -0.0444 TOT 0.74323325 0.74323325 0.0000 0.0000 -0.0064 0.0064 TOT 2.30786404 2.30786404 -0.0000 0.0000 0.0573 -0.0573 TOT 0.56104763 0.56104763 -0.0000 -0.0000 -0.0042 0.0042 TOT 2.30997227 2.30997227 -0.0000 -0.0000 0.0574 -0.0574 TOT 0.74338933 0.74338933 0.0000 0.0000 -0.0063 0.0063 TOT 1.83613191 1.83613191 -0.0000 -0.0000 0.0444 -0.0444 TOT 0.71413448 0.71413448 0.0000 -0.0000 -0.0046 0.0046 TOT 2.33762881 2.33762881 -0.0000 0.0000 0.0545 -0.0545 TOT 0.71391362 0.71391362 -0.0000 0.0000 -0.0047 0.0047 TOT 1.83692594 1.83692594 0.0000 0.0000 0.0445 -0.0445 TOT 0.74309592 0.74309592 -0.0000 -0.0000 -0.0064 0.0064 TOT 2.30735667 2.30735667 0.0000 -0.0000 0.0576 -0.0576 TOT 0.56118807 0.56118807 0.0000 -0.0000 -0.0042 0.0042 TOT 2.30881163 2.30881163 -0.0000 0.0000 0.0574 -0.0574 TOT 0.74308521 0.74308521 -0.0000 0.0000 -0.0063 0.0063 TOT 1.83570527 1.83570527 -0.0000 0.0000 0.0444 -0.0444 TOT 0.71383956 0.71383956 -0.0000 0.0000 -0.0046 0.0046 TOT 2.33713288 2.33713288 -0.0000 -0.0000 0.0547 -0.0547 TOT 0.71375509 0.71375509 -0.0000 -0.0000 -0.0047 0.0047 TOT 1.83597425 1.83597425 0.0000 -0.0000 0.0444 -0.0444 TOT 0.74297304 0.74297304 -0.0000 0.0000 -0.0064 0.0064 TOT 2.30785952 2.30785952 0.0000 0.0000 0.0575 -0.0575 TOT 0.56120771 0.56120771 0.0000 -0.0000 -0.0042 0.0042 TOT 2.30785950 2.30785950 -0.0000 -0.0000 0.0575 -0.0575 TOT 0.74297303 0.74297303 0.0000 -0.0000 -0.0064 0.0064 TOT 1.83597427 1.83597427 -0.0000 0.0000 0.0444 -0.0444 TOT 0.71375508 0.71375508 -0.0000 -0.0000 -0.0047 0.0047 TOT 2.33713291 2.33713291 0.0000 -0.0000 0.0547 -0.0547 TOT 0.71383956 0.71383956 0.0000 -0.0000 -0.0046 0.0046 TOT 1.83570526 1.83570526 0.0000 -0.0000 0.0444 -0.0444 TOT 0.74308519 0.74308519 -0.0000 -0.0000 -0.0063 0.0063 TOT 2.30881162 2.30881162 0.0000 0.0000 0.0574 -0.0574 TOT 0.56118803 0.56118803 0.0000 -0.0000 -0.0042 0.0042 TOT 2.30735677 2.30735677 0.0000 0.0000 0.0576 -0.0576 TOT 0.74309590 0.74309590 -0.0000 -0.0000 -0.0064 0.0064 TOT 1.83692581 1.83692581 0.0000 0.0000 0.0445 -0.0445 TOT 0.71391360 0.71391360 -0.0000 0.0000 -0.0047 0.0047 TOT 2.33762886 2.33762886 -0.0000 0.0000 0.0545 -0.0545 TOT 0.71413443 0.71413443 -0.0000 -0.0000 -0.0046 0.0046 TOT 1.83613189 1.83613189 -0.0000 0.0000 0.0444 -0.0444 TOT 0.74338925 0.74338925 -0.0000 0.0000 -0.0063 0.0063 TOT 2.30997197 2.30997197 -0.0000 0.0000 0.0574 -0.0574 TOT 0.56104754 0.56104754 -0.0000 -0.0000 -0.0042 0.0042 TOT 2.30786436 2.30786436 0.0000 0.0000 0.0573 -0.0573 TOT 0.74323315 0.74323315 -0.0000 0.0000 -0.0064 0.0064 TOT 1.83733937 1.83733937 0.0000 -0.0000 0.0444 -0.0444 TOT 0.71441256 0.71441256 -0.0000 -0.0000 -0.0044 0.0044 TOT 2.33987514 2.33987514 -0.0000 -0.0000 0.0538 -0.0538 TOT 0.71355762 0.71355762 -0.0000 0.0000 -0.0046 0.0046 TOT 1.83269874 1.83269874 0.0000 0.0000 0.0429 -0.0429 TOT 0.72499660 0.72499660 0.0000 0.0000 -0.0065 0.0065 TOT 2.29423151 2.29423151 -0.0000 0.0000 0.0593 -0.0593 TOT 0.27757880 0.27757880 0.0000 0.0000 -0.0026 0.0026 TOT 0.02037374 0.02037374 0.0000 -0.0000 0.0000 -0.0000 TOT 0.02064722 0.02064722 0.0000 0.0000 -0.0000 0.0000 TOT 0.00022552 0.00022552 -0.0000 -0.0000 0.0000 -0.0000 TOT 0.00001331 0.00001331 0.0000 -0.0000 -0.0000 0.0000 TOT 0.00000891 0.00000891 0.0000 -0.0000 0.0000 -0.0000 TOT 0.00000392 0.00000392 0.0000 0.0000 -0.0000 0.0000 TOT 0.00000376 0.00000376 -0.0000 0.0000 0.0000 -0.0000 TOT 0.00000386 0.00000386 -0.0000 -0.0000 -0.0000 0.0000 TOT 0.00000392 0.00000392 0.0000 0.0000 0.0000 -0.0000 TOT 0.00000344 0.00000344 0.0000 0.0000 0.0000 0.0000 ITERATION 7 charge neutrality in unit cell = -0.000000 TOTAL mag. moment in unit cell = -0.000000 new E FERMI 0.7499146336 DOS(E_F) = 1.297590 ITERATION 7 average rms-error : v+ + v- = 1.4875D-07 v+ - v- = 9.7753D-10 TOTAL ENERGY in ryd. : -399832.41606231 Iteration finished on 2017/ 9/12 at 21: 6:45 Valence charge from Lloyds formula: 336.000386835348 Ne spin dn Ne spin up m_spin m_orb spin dn spin up TOT 0.00000320 0.00000320 -0.0000 -0.0000 0.0000 -0.0000 TOT 0.00000342 0.00000342 0.0000 -0.0000 -0.0000 0.0000 TOT 0.00000364 0.00000364 -0.0000 0.0000 0.0000 -0.0000 TOT 0.00000391 0.00000391 -0.0000 -0.0000 -0.0000 0.0000 TOT 0.00000891 0.00000891 -0.0000 0.0000 0.0000 -0.0000 TOT 0.00001331 0.00001331 -0.0000 0.0000 -0.0000 0.0000 TOT 0.00022554 0.00022554 -0.0000 -0.0000 0.0000 -0.0000 TOT 0.02064774 0.02064774 -0.0000 0.0000 -0.0000 0.0000 TOT 0.02037426 0.02037426 0.0000 0.0000 0.0000 -0.0000 TOT 0.27758056 0.27758056 -0.0000 -0.0000 -0.0026 0.0026 TOT 2.29423331 2.29423331 -0.0000 -0.0000 0.0593 -0.0593 TOT 0.72499708 0.72499708 -0.0000 -0.0000 -0.0065 0.0065 TOT 1.83269901 1.83269901 -0.0000 -0.0000 0.0429 -0.0429 TOT 0.71355778 0.71355778 -0.0000 -0.0000 -0.0046 0.0046 TOT 2.33987522 2.33987522 0.0000 -0.0000 0.0538 -0.0538 TOT 0.71441264 0.71441264 -0.0000 -0.0000 -0.0044 0.0044 TOT 1.83733994 1.83733994 0.0000 -0.0000 0.0444 -0.0444 TOT 0.74323325 0.74323325 0.0000 -0.0000 -0.0064 0.0064 TOT 2.30786405 2.30786405 -0.0000 0.0000 0.0573 -0.0573 TOT 0.56104763 0.56104763 0.0000 0.0000 -0.0042 0.0042 TOT 2.30997227 2.30997227 -0.0000 -0.0000 0.0574 -0.0574 TOT 0.74338933 0.74338933 0.0000 -0.0000 -0.0063 0.0063 TOT 1.83613191 1.83613191 -0.0000 -0.0000 0.0444 -0.0444 TOT 0.71413448 0.71413448 0.0000 0.0000 -0.0046 0.0046 TOT 2.33762882 2.33762882 0.0000 -0.0000 0.0545 -0.0545 TOT 0.71391362 0.71391362 0.0000 0.0000 -0.0047 0.0047 TOT 1.83692594 1.83692594 0.0000 -0.0000 0.0445 -0.0445 TOT 0.74309592 0.74309592 0.0000 -0.0000 -0.0064 0.0064 TOT 2.30735668 2.30735668 0.0000 -0.0000 0.0576 -0.0576 TOT 0.56118807 0.56118807 0.0000 -0.0000 -0.0042 0.0042 TOT 2.30881163 2.30881163 0.0000 -0.0000 0.0574 -0.0574 TOT 0.74308521 0.74308521 0.0000 0.0000 -0.0063 0.0063 TOT 1.83570527 1.83570527 0.0000 -0.0000 0.0444 -0.0444 TOT 0.71383956 0.71383956 -0.0000 -0.0000 -0.0046 0.0046 TOT 2.33713289 2.33713289 -0.0000 -0.0000 0.0547 -0.0547 TOT 0.71375509 0.71375509 -0.0000 -0.0000 -0.0047 0.0047 TOT 1.83597425 1.83597425 -0.0000 0.0000 0.0444 -0.0444 TOT 0.74297304 0.74297304 -0.0000 0.0000 -0.0064 0.0064 TOT 2.30785953 2.30785953 -0.0000 0.0000 0.0575 -0.0575 TOT 0.56120771 0.56120771 -0.0000 0.0000 -0.0042 0.0042 TOT 2.30785951 2.30785951 0.0000 -0.0000 0.0575 -0.0575 TOT 0.74297303 0.74297303 -0.0000 -0.0000 -0.0064 0.0064 TOT 1.83597427 1.83597427 -0.0000 0.0000 0.0444 -0.0444 TOT 0.71375508 0.71375508 -0.0000 -0.0000 -0.0047 0.0047 TOT 2.33713291 2.33713291 0.0000 0.0000 0.0547 -0.0547 TOT 0.71383956 0.71383956 0.0000 -0.0000 -0.0046 0.0046 TOT 1.83570526 1.83570526 0.0000 -0.0000 0.0444 -0.0444 TOT 0.74308519 0.74308519 0.0000 -0.0000 -0.0063 0.0063 TOT 2.30881162 2.30881162 0.0000 0.0000 0.0574 -0.0574 TOT 0.56118803 0.56118803 0.0000 -0.0000 -0.0042 0.0042 TOT 2.30735678 2.30735678 0.0000 0.0000 0.0576 -0.0576 TOT 0.74309590 0.74309590 -0.0000 -0.0000 -0.0064 0.0064 TOT 1.83692582 1.83692582 0.0000 0.0000 0.0445 -0.0445 TOT 0.71391360 0.71391360 -0.0000 -0.0000 -0.0047 0.0047 TOT 2.33762887 2.33762887 -0.0000 0.0000 0.0545 -0.0545 TOT 0.71413443 0.71413443 -0.0000 -0.0000 -0.0046 0.0046 TOT 1.83613188 1.83613188 -0.0000 0.0000 0.0444 -0.0444 TOT 0.74338925 0.74338925 -0.0000 0.0000 -0.0063 0.0063 TOT 2.30997197 2.30997197 -0.0000 0.0000 0.0574 -0.0574 TOT 0.56104754 0.56104754 -0.0000 -0.0000 -0.0042 0.0042 TOT 2.30786436 2.30786436 0.0000 0.0000 0.0573 -0.0573 TOT 0.74323315 0.74323315 -0.0000 0.0000 -0.0064 0.0064 TOT 1.83733938 1.83733938 0.0000 -0.0000 0.0444 -0.0444 TOT 0.71441256 0.71441256 -0.0000 -0.0000 -0.0044 0.0044 TOT 2.33987514 2.33987514 -0.0000 0.0000 0.0538 -0.0538 TOT 0.71355762 0.71355762 -0.0000 -0.0000 -0.0046 0.0046 TOT 1.83269874 1.83269874 -0.0000 0.0000 0.0429 -0.0429 TOT 0.72499660 0.72499660 0.0000 -0.0000 -0.0065 0.0065 TOT 2.29423150 2.29423150 -0.0000 -0.0000 0.0593 -0.0593 TOT 0.27757880 0.27757880 0.0000 -0.0000 -0.0026 0.0026 TOT 0.02037374 0.02037374 0.0000 0.0000 0.0000 -0.0000 TOT 0.02064722 0.02064722 0.0000 0.0000 -0.0000 0.0000 TOT 0.00022552 0.00022552 -0.0000 0.0000 0.0000 -0.0000 TOT 0.00001331 0.00001331 0.0000 -0.0000 -0.0000 0.0000 TOT 0.00000891 0.00000891 0.0000 -0.0000 0.0000 -0.0000 TOT 0.00000392 0.00000392 -0.0000 -0.0000 -0.0000 0.0000 TOT 0.00000376 0.00000376 0.0000 0.0000 0.0000 -0.0000 TOT 0.00000386 0.00000386 0.0000 -0.0000 -0.0000 0.0000 TOT 0.00000392 0.00000392 0.0000 -0.0000 0.0000 -0.0000 TOT 0.00000344 0.00000344 0.0000 -0.0000 -0.0000 -0.0000 ITERATION 8 charge neutrality in unit cell = 0.000001 TOTAL mag. moment in unit cell = -0.000000 new E FERMI 0.7499146236 DOS(E_F) = 1.297590 ITERATION 8 average rms-error : v+ + v- = 2.2251D-07 v+ - v- = 1.2012D-09 TOTAL ENERGY in ryd. : -399832.41615040 Iteration finished on 2017/ 9/12 at 21:49:18 Valence charge from Lloyds formula: 336.000382807542 Ne spin dn Ne spin up m_spin m_orb spin dn spin up TOT 0.00000320 0.00000320 0.0000 0.0000 0.0000 -0.0000 TOT 0.00000342 0.00000342 0.0000 -0.0000 -0.0000 0.0000 TOT 0.00000364 0.00000364 0.0000 0.0000 0.0000 -0.0000 TOT 0.00000391 0.00000391 0.0000 0.0000 -0.0000 0.0000 TOT 0.00000891 0.00000891 0.0000 0.0000 0.0000 -0.0000 TOT 0.00001331 0.00001331 0.0000 -0.0000 -0.0000 0.0000 TOT 0.00022554 0.00022554 -0.0000 0.0000 0.0000 -0.0000 TOT 0.02064774 0.02064774 0.0000 0.0000 -0.0000 0.0000 TOT 0.02037426 0.02037426 -0.0000 0.0000 0.0000 -0.0000 TOT 0.27758056 0.27758056 -0.0000 -0.0000 -0.0026 0.0026 TOT 2.29423330 2.29423330 -0.0000 -0.0000 0.0593 -0.0593 TOT 0.72499708 0.72499708 0.0000 0.0000 -0.0065 0.0065 TOT 1.83269901 1.83269901 -0.0000 -0.0000 0.0429 -0.0429 TOT 0.71355778 0.71355778 0.0000 -0.0000 -0.0046 0.0046 TOT 2.33987522 2.33987522 0.0000 -0.0000 0.0538 -0.0538 TOT 0.71441264 0.71441264 -0.0000 -0.0000 -0.0044 0.0044 TOT 1.83733993 1.83733993 0.0000 -0.0000 0.0444 -0.0444 TOT 0.74323325 0.74323325 0.0000 0.0000 -0.0064 0.0064 TOT 2.30786404 2.30786404 -0.0000 0.0000 0.0573 -0.0573 TOT 0.56104763 0.56104763 0.0000 0.0000 -0.0042 0.0042 TOT 2.30997226 2.30997226 -0.0000 -0.0000 0.0574 -0.0574 TOT 0.74338933 0.74338933 0.0000 -0.0000 -0.0063 0.0063 TOT 1.83613190 1.83613190 -0.0000 -0.0000 0.0444 -0.0444 TOT 0.71413448 0.71413448 0.0000 0.0000 -0.0046 0.0046 TOT 2.33762882 2.33762882 0.0000 -0.0000 0.0545 -0.0545 TOT 0.71391362 0.71391362 0.0000 0.0000 -0.0047 0.0047 TOT 1.83692593 1.83692593 -0.0000 -0.0000 0.0445 -0.0445 TOT 0.74309592 0.74309592 0.0000 -0.0000 -0.0064 0.0064 TOT 2.30735667 2.30735667 0.0000 -0.0000 0.0576 -0.0576 TOT 0.56118807 0.56118807 0.0000 0.0000 -0.0042 0.0042 TOT 2.30881163 2.30881163 0.0000 0.0000 0.0574 -0.0574 TOT 0.74308520 0.74308520 -0.0000 -0.0000 -0.0063 0.0063 TOT 1.83570526 1.83570526 0.0000 -0.0000 0.0444 -0.0444 TOT 0.71383956 0.71383956 -0.0000 -0.0000 -0.0046 0.0046 TOT 2.33713288 2.33713288 -0.0000 -0.0000 0.0547 -0.0547 TOT 0.71375509 0.71375509 -0.0000 -0.0000 -0.0047 0.0047 TOT 1.83597424 1.83597424 -0.0000 0.0000 0.0444 -0.0444 TOT 0.74297303 0.74297303 0.0000 0.0000 -0.0064 0.0064 TOT 2.30785952 2.30785952 -0.0000 0.0000 0.0575 -0.0575 TOT 0.56120771 0.56120771 -0.0000 0.0000 -0.0042 0.0042 TOT 2.30785950 2.30785950 0.0000 -0.0000 0.0575 -0.0575 TOT 0.74297303 0.74297303 -0.0000 0.0000 -0.0064 0.0064 TOT 1.83597426 1.83597426 -0.0000 -0.0000 0.0444 -0.0444 TOT 0.71375508 0.71375508 -0.0000 -0.0000 -0.0047 0.0047 TOT 2.33713291 2.33713291 0.0000 0.0000 0.0547 -0.0547 TOT 0.71383956 0.71383956 0.0000 -0.0000 -0.0046 0.0046 TOT 1.83570526 1.83570526 0.0000 0.0000 0.0444 -0.0444 TOT 0.74308519 0.74308519 -0.0000 -0.0000 -0.0063 0.0063 TOT 2.30881161 2.30881161 0.0000 0.0000 0.0574 -0.0574 TOT 0.56118802 0.56118802 0.0000 -0.0000 -0.0042 0.0042 TOT 2.30735677 2.30735677 0.0000 0.0000 0.0576 -0.0576 TOT 0.74309590 0.74309590 -0.0000 -0.0000 -0.0064 0.0064 TOT 1.83692581 1.83692581 0.0000 0.0000 0.0445 -0.0445 TOT 0.71391360 0.71391360 -0.0000 -0.0000 -0.0047 0.0047 TOT 2.33762887 2.33762887 -0.0000 0.0000 0.0545 -0.0545 TOT 0.71413443 0.71413443 -0.0000 -0.0000 -0.0046 0.0046 TOT 1.83613188 1.83613188 -0.0000 0.0000 0.0444 -0.0444 TOT 0.74338925 0.74338925 -0.0000 0.0000 -0.0063 0.0063 TOT 2.30997196 2.30997196 -0.0000 -0.0000 0.0574 -0.0574 TOT 0.56104753 0.56104753 -0.0000 0.0000 -0.0042 0.0042 TOT 2.30786436 2.30786436 0.0000 0.0000 0.0573 -0.0573 TOT 0.74323315 0.74323315 -0.0000 0.0000 -0.0064 0.0064 TOT 1.83733937 1.83733937 0.0000 0.0000 0.0444 -0.0444 TOT 0.71441256 0.71441256 -0.0000 -0.0000 -0.0044 0.0044 TOT 2.33987514 2.33987514 -0.0000 0.0000 0.0538 -0.0538 TOT 0.71355762 0.71355762 -0.0000 0.0000 -0.0046 0.0046 TOT 1.83269874 1.83269874 -0.0000 0.0000 0.0429 -0.0429 TOT 0.72499659 0.72499659 0.0000 0.0000 -0.0065 0.0065 TOT 2.29423149 2.29423149 -0.0000 0.0000 0.0593 -0.0593 TOT 0.27757879 0.27757879 0.0000 0.0000 -0.0026 0.0026 TOT 0.02037374 0.02037374 0.0000 -0.0000 0.0000 -0.0000 TOT 0.02064722 0.02064722 0.0000 0.0000 -0.0000 0.0000 TOT 0.00022552 0.00022552 -0.0000 -0.0000 0.0000 -0.0000 TOT 0.00001331 0.00001331 0.0000 -0.0000 -0.0000 0.0000 TOT 0.00000891 0.00000891 -0.0000 0.0000 0.0000 -0.0000 TOT 0.00000392 0.00000392 0.0000 -0.0000 -0.0000 0.0000 TOT 0.00000376 0.00000376 0.0000 -0.0000 0.0000 -0.0000 TOT 0.00000386 0.00000386 0.0000 -0.0000 -0.0000 0.0000 TOT 0.00000392 0.00000392 -0.0000 -0.0000 0.0000 -0.0000 TOT 0.00000344 0.00000344 -0.0000 -0.0000 0.0000 -0.0000 ITERATION 9 charge neutrality in unit cell = -0.000001 TOTAL mag. moment in unit cell = -0.000000 new E FERMI 0.7499146329 DOS(E_F) = 1.297590 ITERATION 9 average rms-error : v+ + v- = 1.8615D-07 v+ - v- = 1.3557D-09 TOTAL ENERGY in ryd. : -399832.41606534 Iteration finished on 2017/ 9/12 at 22:31:48 Valence charge from Lloyds formula: 336.000385582336 Ne spin dn Ne spin up m_spin m_orb spin dn spin up TOT 0.00000320 0.00000320 0.0000 -0.0000 0.0000 -0.0000 TOT 0.00000342 0.00000342 -0.0000 0.0000 -0.0000 0.0000 TOT 0.00000364 0.00000364 -0.0000 0.0000 0.0000 -0.0000 TOT 0.00000391 0.00000391 -0.0000 -0.0000 -0.0000 0.0000 TOT 0.00000891 0.00000891 0.0000 0.0000 0.0000 -0.0000 TOT 0.00001331 0.00001331 0.0000 0.0000 -0.0000 0.0000 TOT 0.00022554 0.00022554 -0.0000 -0.0000 0.0000 -0.0000 TOT 0.02064774 0.02064774 -0.0000 0.0000 -0.0000 0.0000 TOT 0.02037426 0.02037426 0.0000 0.0000 0.0000 -0.0000 TOT 0.27758056 0.27758056 -0.0000 -0.0000 -0.0026 0.0026 TOT 2.29423330 2.29423330 0.0000 -0.0000 0.0593 -0.0593 TOT 0.72499708 0.72499708 -0.0000 0.0000 -0.0065 0.0065 TOT 1.83269901 1.83269901 -0.0000 -0.0000 0.0429 -0.0429 TOT 0.71355778 0.71355778 0.0000 0.0000 -0.0046 0.0046 TOT 2.33987522 2.33987522 0.0000 0.0000 0.0538 -0.0538 TOT 0.71441264 0.71441264 -0.0000 -0.0000 -0.0044 0.0044 TOT 1.83733994 1.83733994 0.0000 -0.0000 0.0444 -0.0444 TOT 0.74323325 0.74323325 0.0000 -0.0000 -0.0064 0.0064 TOT 2.30786405 2.30786405 -0.0000 0.0000 0.0573 -0.0573 TOT 0.56104763 0.56104763 0.0000 0.0000 -0.0042 0.0042 TOT 2.30997226 2.30997226 -0.0000 -0.0000 0.0574 -0.0574 TOT 0.74338933 0.74338933 0.0000 -0.0000 -0.0063 0.0063 TOT 1.83613191 1.83613191 -0.0000 -0.0000 0.0444 -0.0444 TOT 0.71413448 0.71413448 0.0000 0.0000 -0.0046 0.0046 TOT 2.33762883 2.33762883 0.0000 -0.0000 0.0545 -0.0545 TOT 0.71391362 0.71391362 0.0000 0.0000 -0.0047 0.0047 TOT 1.83692594 1.83692594 -0.0000 -0.0000 0.0445 -0.0445 TOT 0.74309593 0.74309593 0.0000 -0.0000 -0.0064 0.0064 TOT 2.30735668 2.30735668 0.0000 -0.0000 0.0576 -0.0576 TOT 0.56118807 0.56118807 0.0000 -0.0000 -0.0042 0.0042 TOT 2.30881163 2.30881163 0.0000 0.0000 0.0574 -0.0574 TOT 0.74308521 0.74308521 0.0000 -0.0000 -0.0063 0.0063 TOT 1.83570527 1.83570527 0.0000 -0.0000 0.0444 -0.0444 TOT 0.71383956 0.71383956 -0.0000 0.0000 -0.0046 0.0046 TOT 2.33713290 2.33713290 -0.0000 -0.0000 0.0547 -0.0547 TOT 0.71375509 0.71375509 0.0000 -0.0000 -0.0047 0.0047 TOT 1.83597425 1.83597425 -0.0000 0.0000 0.0444 -0.0444 TOT 0.74297304 0.74297304 -0.0000 0.0000 -0.0064 0.0064 TOT 2.30785954 2.30785954 -0.0000 0.0000 0.0575 -0.0575 TOT 0.56120771 0.56120771 -0.0000 0.0000 -0.0042 0.0042 TOT 2.30785951 2.30785951 0.0000 -0.0000 0.0575 -0.0575 TOT 0.74297303 0.74297303 -0.0000 0.0000 -0.0064 0.0064 TOT 1.83597427 1.83597427 0.0000 0.0000 0.0444 -0.0444 TOT 0.71375508 0.71375508 -0.0000 -0.0000 -0.0047 0.0047 TOT 2.33713292 2.33713292 -0.0000 0.0000 0.0547 -0.0547 TOT 0.71383957 0.71383957 -0.0000 0.0000 -0.0046 0.0046 TOT 1.83570527 1.83570527 0.0000 -0.0000 0.0444 -0.0444 TOT 0.74308520 0.74308520 -0.0000 -0.0000 -0.0063 0.0063 TOT 2.30881162 2.30881162 0.0000 -0.0000 0.0574 -0.0574 TOT 0.56118803 0.56118803 0.0000 -0.0000 -0.0042 0.0042 TOT 2.30735678 2.30735678 0.0000 0.0000 0.0576 -0.0576 TOT 0.74309591 0.74309591 -0.0000 -0.0000 -0.0064 0.0064 TOT 1.83692582 1.83692582 0.0000 0.0000 0.0445 -0.0445 TOT 0.71391361 0.71391361 -0.0000 -0.0000 -0.0047 0.0047 TOT 2.33762888 2.33762888 -0.0000 0.0000 0.0545 -0.0545 TOT 0.71413443 0.71413443 -0.0000 -0.0000 -0.0046 0.0046 TOT 1.83613189 1.83613189 -0.0000 0.0000 0.0444 -0.0444 TOT 0.74338925 0.74338925 -0.0000 0.0000 -0.0063 0.0063 TOT 2.30997196 2.30997196 -0.0000 -0.0000 0.0574 -0.0574 TOT 0.56104753 0.56104753 -0.0000 0.0000 -0.0042 0.0042 TOT 2.30786436 2.30786436 0.0000 0.0000 0.0573 -0.0573 TOT 0.74323315 0.74323315 -0.0000 0.0000 -0.0064 0.0064 TOT 1.83733938 1.83733938 0.0000 0.0000 0.0444 -0.0444 TOT 0.71441256 0.71441256 -0.0000 -0.0000 -0.0044 0.0044 TOT 2.33987514 2.33987514 -0.0000 0.0000 0.0538 -0.0538 TOT 0.71355762 0.71355762 -0.0000 0.0000 -0.0046 0.0046 TOT 1.83269874 1.83269874 -0.0000 0.0000 0.0429 -0.0429 TOT 0.72499659 0.72499659 0.0000 0.0000 -0.0065 0.0065 TOT 2.29423149 2.29423149 -0.0000 0.0000 0.0593 -0.0593 TOT 0.27757879 0.27757879 0.0000 -0.0000 -0.0026 0.0026 TOT 0.02037374 0.02037374 0.0000 -0.0000 0.0000 -0.0000 TOT 0.02064722 0.02064722 0.0000 -0.0000 -0.0000 0.0000 TOT 0.00022552 0.00022552 0.0000 -0.0000 0.0000 -0.0000 TOT 0.00001331 0.00001331 0.0000 0.0000 -0.0000 0.0000 TOT 0.00000891 0.00000891 -0.0000 0.0000 0.0000 -0.0000 TOT 0.00000392 0.00000392 0.0000 -0.0000 -0.0000 0.0000 TOT 0.00000376 0.00000376 -0.0000 0.0000 0.0000 -0.0000 TOT 0.00000386 0.00000386 -0.0000 0.0000 -0.0000 0.0000 TOT 0.00000392 0.00000392 -0.0000 0.0000 0.0000 -0.0000 TOT 0.00000344 0.00000344 -0.0000 0.0000 0.0000 0.0000 ITERATION 10 charge neutrality in unit cell = 0.000000 TOTAL mag. moment in unit cell = -0.000000 new E FERMI 0.7499146289 DOS(E_F) = 1.297590 ITERATION 10 average rms-error : v+ + v- = 5.4455D-07 v+ - v- = 1.5964D-09 TOTAL ENERGY in ryd. : -399832.41605689 Iteration finished on 2017/ 9/12 at 23:14:16 Valence charge from Lloyds formula: 336.000383330893 Ne spin dn Ne spin up m_spin m_orb spin dn spin up TOT 0.00000320 0.00000320 -0.0000 -0.0000 0.0000 -0.0000 TOT 0.00000342 0.00000342 0.0000 0.0000 -0.0000 0.0000 TOT 0.00000364 0.00000364 0.0000 -0.0000 0.0000 -0.0000 TOT 0.00000391 0.00000391 -0.0000 0.0000 -0.0000 0.0000 TOT 0.00000891 0.00000891 0.0000 0.0000 0.0000 -0.0000 TOT 0.00001331 0.00001331 0.0000 -0.0000 -0.0000 0.0000 TOT 0.00022554 0.00022554 -0.0000 -0.0000 0.0000 -0.0000 TOT 0.02064775 0.02064775 -0.0000 -0.0000 -0.0000 0.0000 TOT 0.02037426 0.02037426 -0.0000 0.0000 0.0000 -0.0000 TOT 0.27758056 0.27758056 -0.0000 0.0000 -0.0026 0.0026 TOT 2.29423330 2.29423330 0.0000 -0.0000 0.0593 -0.0593 TOT 0.72499707 0.72499707 -0.0000 0.0000 -0.0065 0.0065 TOT 1.83269901 1.83269901 -0.0000 -0.0000 0.0429 -0.0429 TOT 0.71355777 0.71355777 0.0000 -0.0000 -0.0046 0.0046 TOT 2.33987522 2.33987522 0.0000 -0.0000 0.0538 -0.0538 TOT 0.71441264 0.71441264 -0.0000 0.0000 -0.0044 0.0044 TOT 1.83733993 1.83733993 0.0000 0.0000 0.0444 -0.0444 TOT 0.74323325 0.74323325 0.0000 -0.0000 -0.0064 0.0064 TOT 2.30786406 2.30786406 -0.0000 0.0000 0.0573 -0.0573 TOT 0.56104763 0.56104763 0.0000 0.0000 -0.0042 0.0042 TOT 2.30997226 2.30997226 -0.0000 -0.0000 0.0574 -0.0574 TOT 0.74338933 0.74338933 0.0000 -0.0000 -0.0063 0.0063 TOT 1.83613190 1.83613190 -0.0000 -0.0000 0.0444 -0.0444 TOT 0.71413447 0.71413447 0.0000 0.0000 -0.0046 0.0046 TOT 2.33762883 2.33762883 0.0000 -0.0000 0.0545 -0.0545 TOT 0.71391362 0.71391362 0.0000 0.0000 -0.0047 0.0047 TOT 1.83692592 1.83692592 -0.0000 -0.0000 0.0445 -0.0445 TOT 0.74309592 0.74309592 0.0000 -0.0000 -0.0064 0.0064 TOT 2.30735669 2.30735669 0.0000 -0.0000 0.0576 -0.0576 TOT 0.56118807 0.56118807 0.0000 -0.0000 -0.0042 0.0042 TOT 2.30881164 2.30881164 0.0000 0.0000 0.0574 -0.0574 TOT 0.74308520 0.74308520 0.0000 -0.0000 -0.0063 0.0063 TOT 1.83570525 1.83570525 0.0000 -0.0000 0.0444 -0.0444 TOT 0.71383956 0.71383956 -0.0000 0.0000 -0.0046 0.0046 TOT 2.33713290 2.33713290 -0.0000 -0.0000 0.0547 -0.0547 TOT 0.71375509 0.71375509 0.0000 0.0000 -0.0047 0.0047 TOT 1.83597423 1.83597423 -0.0000 0.0000 0.0444 -0.0444 TOT 0.74297303 0.74297303 -0.0000 0.0000 -0.0064 0.0064 TOT 2.30785954 2.30785954 -0.0000 0.0000 0.0575 -0.0575 TOT 0.56120771 0.56120771 -0.0000 0.0000 -0.0042 0.0042 TOT 2.30785951 2.30785951 0.0000 -0.0000 0.0575 -0.0575 TOT 0.74297303 0.74297303 -0.0000 0.0000 -0.0064 0.0064 TOT 1.83597425 1.83597425 0.0000 -0.0000 0.0444 -0.0444 TOT 0.71375508 0.71375508 -0.0000 -0.0000 -0.0047 0.0047 TOT 2.33713293 2.33713293 0.0000 0.0000 0.0547 -0.0547 TOT 0.71383956 0.71383956 -0.0000 -0.0000 -0.0046 0.0046 TOT 1.83570525 1.83570525 0.0000 0.0000 0.0444 -0.0444 TOT 0.74308519 0.74308519 0.0000 0.0000 -0.0063 0.0063 TOT 2.30881163 2.30881163 0.0000 -0.0000 0.0574 -0.0574 TOT 0.56118802 0.56118802 0.0000 -0.0000 -0.0042 0.0042 TOT 2.30735679 2.30735679 0.0000 0.0000 0.0576 -0.0576 TOT 0.74309590 0.74309590 -0.0000 -0.0000 -0.0064 0.0064 TOT 1.83692580 1.83692580 0.0000 0.0000 0.0445 -0.0445 TOT 0.71391360 0.71391360 -0.0000 -0.0000 -0.0047 0.0047 TOT 2.33762888 2.33762888 -0.0000 0.0000 0.0545 -0.0545 TOT 0.71413443 0.71413443 -0.0000 -0.0000 -0.0046 0.0046 TOT 1.83613187 1.83613187 -0.0000 0.0000 0.0444 -0.0444 TOT 0.74338925 0.74338925 -0.0000 0.0000 -0.0063 0.0063 TOT 2.30997197 2.30997197 -0.0000 -0.0000 0.0574 -0.0574 TOT 0.56104753 0.56104753 -0.0000 0.0000 -0.0042 0.0042 TOT 2.30786437 2.30786437 0.0000 0.0000 0.0573 -0.0573 TOT 0.74323315 0.74323315 -0.0000 0.0000 -0.0064 0.0064 TOT 1.83733937 1.83733937 0.0000 -0.0000 0.0444 -0.0444 TOT 0.71441256 0.71441256 0.0000 -0.0000 -0.0044 0.0044 TOT 2.33987515 2.33987515 0.0000 0.0000 0.0538 -0.0538 TOT 0.71355762 0.71355762 -0.0000 -0.0000 -0.0046 0.0046 TOT 1.83269874 1.83269874 -0.0000 0.0000 0.0429 -0.0429 TOT 0.72499659 0.72499659 -0.0000 0.0000 -0.0065 0.0065 TOT 2.29423149 2.29423149 -0.0000 0.0000 0.0593 -0.0593 TOT 0.27757880 0.27757880 0.0000 -0.0000 -0.0026 0.0026 TOT 0.02037374 0.02037374 0.0000 -0.0000 0.0000 -0.0000 TOT 0.02064722 0.02064722 0.0000 0.0000 -0.0000 0.0000 TOT 0.00022552 0.00022552 -0.0000 -0.0000 0.0000 -0.0000 TOT 0.00001331 0.00001331 -0.0000 -0.0000 -0.0000 0.0000 TOT 0.00000891 0.00000891 -0.0000 -0.0000 0.0000 -0.0000 TOT 0.00000392 0.00000392 -0.0000 -0.0000 -0.0000 0.0000 TOT 0.00000376 0.00000376 -0.0000 0.0000 0.0000 -0.0000 TOT 0.00000386 0.00000386 -0.0000 0.0000 -0.0000 0.0000 TOT 0.00000392 0.00000392 0.0000 0.0000 0.0000 -0.0000 TOT 0.00000344 0.00000344 -0.0000 -0.0000 0.0000 -0.0000 ITERATION 11 charge neutrality in unit cell = -0.000001 TOTAL mag. moment in unit cell = -0.000000 new E FERMI 0.7499146357 DOS(E_F) = 1.297590 ITERATION 11 average rms-error : v+ + v- = 2.4442D-07 v+ - v- = 1.5490D-09 TOTAL ENERGY in ryd. : -399832.41613369 Iteration finished on 2017/ 9/12 at 23:56:47 Valence charge from Lloyds formula: 336.000384364118 Ne spin dn Ne spin up m_spin m_orb spin dn spin up TOT 0.00000320 0.00000320 0.0000 0.0000 0.0000 -0.0000 TOT 0.00000342 0.00000342 0.0000 -0.0000 -0.0000 0.0000 TOT 0.00000364 0.00000364 0.0000 0.0000 0.0000 -0.0000 TOT 0.00000391 0.00000391 0.0000 -0.0000 -0.0000 0.0000 TOT 0.00000891 0.00000891 -0.0000 0.0000 0.0000 -0.0000 TOT 0.00001331 0.00001331 0.0000 -0.0000 -0.0000 0.0000 TOT 0.00022554 0.00022554 -0.0000 0.0000 0.0000 -0.0000 TOT 0.02064775 0.02064775 -0.0000 -0.0000 -0.0000 0.0000 TOT 0.02037426 0.02037426 -0.0000 -0.0000 0.0000 -0.0000 TOT 0.27758057 0.27758057 -0.0000 -0.0000 -0.0026 0.0026 TOT 2.29423331 2.29423331 0.0000 -0.0000 0.0593 -0.0593 TOT 0.72499708 0.72499708 -0.0000 0.0000 -0.0065 0.0065 TOT 1.83269901 1.83269901 -0.0000 -0.0000 0.0429 -0.0429 TOT 0.71355777 0.71355777 0.0000 -0.0000 -0.0046 0.0046 TOT 2.33987523 2.33987523 0.0000 -0.0000 0.0538 -0.0538 TOT 0.71441264 0.71441264 0.0000 0.0000 -0.0044 0.0044 TOT 1.83733993 1.83733993 0.0000 -0.0000 0.0444 -0.0444 TOT 0.74323324 0.74323324 0.0000 -0.0000 -0.0064 0.0064 TOT 2.30786406 2.30786406 -0.0000 0.0000 0.0573 -0.0573 TOT 0.56104763 0.56104763 0.0000 0.0000 -0.0042 0.0042 TOT 2.30997227 2.30997227 -0.0000 -0.0000 0.0574 -0.0574 TOT 0.74338933 0.74338933 0.0000 -0.0000 -0.0063 0.0063 TOT 1.83613189 1.83613189 -0.0000 -0.0000 0.0444 -0.0444 TOT 0.71413447 0.71413447 0.0000 0.0000 -0.0046 0.0046 TOT 2.33762885 2.33762885 0.0000 -0.0000 0.0545 -0.0545 TOT 0.71391362 0.71391362 0.0000 0.0000 -0.0047 0.0047 TOT 1.83692592 1.83692592 -0.0000 -0.0000 0.0445 -0.0445 TOT 0.74309592 0.74309592 0.0000 -0.0000 -0.0064 0.0064 TOT 2.30735670 2.30735670 0.0000 -0.0000 0.0576 -0.0576 TOT 0.56118807 0.56118807 0.0000 -0.0000 -0.0042 0.0042 TOT 2.30881165 2.30881165 0.0000 0.0000 0.0574 -0.0574 TOT 0.74308521 0.74308521 0.0000 -0.0000 -0.0063 0.0063 TOT 1.83570525 1.83570525 0.0000 -0.0000 0.0444 -0.0444 TOT 0.71383956 0.71383956 -0.0000 0.0000 -0.0046 0.0046 TOT 2.33713292 2.33713292 -0.0000 0.0000 0.0547 -0.0547 TOT 0.71375509 0.71375509 0.0000 -0.0000 -0.0047 0.0047 TOT 1.83597422 1.83597422 -0.0000 0.0000 0.0444 -0.0444 TOT 0.74297303 0.74297303 -0.0000 0.0000 -0.0064 0.0064 TOT 2.30785955 2.30785955 -0.0000 -0.0000 0.0575 -0.0575 TOT 0.56120771 0.56120771 -0.0000 0.0000 -0.0042 0.0042 TOT 2.30785952 2.30785952 0.0000 -0.0000 0.0575 -0.0575 TOT 0.74297303 0.74297303 -0.0000 0.0000 -0.0064 0.0064 TOT 1.83597424 1.83597424 0.0000 0.0000 0.0444 -0.0444 TOT 0.71375508 0.71375508 -0.0000 -0.0000 -0.0047 0.0047 TOT 2.33713294 2.33713294 0.0000 0.0000 0.0547 -0.0547 TOT 0.71383956 0.71383956 -0.0000 -0.0000 -0.0046 0.0046 TOT 1.83570524 1.83570524 0.0000 0.0000 0.0444 -0.0444 TOT 0.74308519 0.74308519 -0.0000 -0.0000 -0.0063 0.0063 TOT 2.30881164 2.30881164 0.0000 0.0000 0.0574 -0.0574 TOT 0.56118802 0.56118802 0.0000 -0.0000 -0.0042 0.0042 TOT 2.30735679 2.30735679 0.0000 0.0000 0.0576 -0.0576 TOT 0.74309590 0.74309590 -0.0000 -0.0000 -0.0064 0.0064 TOT 1.83692580 1.83692580 0.0000 0.0000 0.0445 -0.0445 TOT 0.71391361 0.71391361 -0.0000 -0.0000 -0.0047 0.0047 TOT 2.33762890 2.33762890 -0.0000 0.0000 0.0545 -0.0545 TOT 0.71413443 0.71413443 -0.0000 -0.0000 -0.0046 0.0046 TOT 1.83613187 1.83613187 -0.0000 0.0000 0.0444 -0.0444 TOT 0.74338925 0.74338925 -0.0000 0.0000 -0.0063 0.0063 TOT 2.30997198 2.30997198 -0.0000 -0.0000 0.0574 -0.0574 TOT 0.56104753 0.56104753 -0.0000 0.0000 -0.0042 0.0042 TOT 2.30786438 2.30786438 0.0000 0.0000 0.0573 -0.0573 TOT 0.74323314 0.74323314 -0.0000 0.0000 -0.0064 0.0064 TOT 1.83733937 1.83733937 0.0000 0.0000 0.0444 -0.0444 TOT 0.71441256 0.71441256 -0.0000 -0.0000 -0.0044 0.0044 TOT 2.33987515 2.33987515 -0.0000 0.0000 0.0538 -0.0538 TOT 0.71355762 0.71355762 -0.0000 -0.0000 -0.0046 0.0046 TOT 1.83269874 1.83269874 -0.0000 0.0000 0.0429 -0.0429 TOT 0.72499659 0.72499659 0.0000 0.0000 -0.0065 0.0065 TOT 2.29423150 2.29423150 -0.0000 0.0000 0.0593 -0.0593 TOT 0.27757880 0.27757880 0.0000 -0.0000 -0.0026 0.0026 TOT 0.02037374 0.02037374 0.0000 0.0000 0.0000 -0.0000 TOT 0.02064722 0.02064722 0.0000 0.0000 -0.0000 0.0000 TOT 0.00022552 0.00022552 -0.0000 0.0000 0.0000 -0.0000 TOT 0.00001331 0.00001331 -0.0000 -0.0000 -0.0000 0.0000 TOT 0.00000891 0.00000891 -0.0000 -0.0000 0.0000 -0.0000 TOT 0.00000392 0.00000392 -0.0000 0.0000 -0.0000 0.0000 TOT 0.00000376 0.00000376 0.0000 0.0000 0.0000 -0.0000 TOT 0.00000386 0.00000386 0.0000 0.0000 -0.0000 0.0000 TOT 0.00000392 0.00000392 -0.0000 -0.0000 0.0000 -0.0000 TOT 0.00000344 0.00000344 -0.0000 -0.0000 -0.0000 0.0000 ITERATION 12 charge neutrality in unit cell = -0.000000 TOTAL mag. moment in unit cell = -0.000000 new E FERMI 0.7499146375 DOS(E_F) = 1.297590 ITERATION 12 average rms-error : v+ + v- = 2.7942D-07 v+ - v- = 3.1158D-09 TOTAL ENERGY in ryd. : -399832.41605903 Iteration finished on 2017/ 9/13 at 0:39:15 Valence charge from Lloyds formula: 336.000385312484 Ne spin dn Ne spin up m_spin m_orb spin dn spin up TOT 0.00000320 0.00000320 -0.0000 0.0000 0.0000 -0.0000 TOT 0.00000342 0.00000342 0.0000 0.0000 -0.0000 0.0000 TOT 0.00000364 0.00000364 0.0000 -0.0000 0.0000 -0.0000 TOT 0.00000391 0.00000391 0.0000 0.0000 -0.0000 0.0000 TOT 0.00000891 0.00000891 -0.0000 0.0000 0.0000 -0.0000 TOT 0.00001331 0.00001331 -0.0000 0.0000 -0.0000 0.0000 TOT 0.00022554 0.00022554 0.0000 -0.0000 0.0000 -0.0000 TOT 0.02064775 0.02064775 -0.0000 0.0000 -0.0000 0.0000 TOT 0.02037426 0.02037426 -0.0000 -0.0000 0.0000 -0.0000 TOT 0.27758057 0.27758057 -0.0000 -0.0000 -0.0026 0.0026 TOT 2.29423331 2.29423331 0.0000 -0.0000 0.0593 -0.0593 TOT 0.72499707 0.72499707 -0.0000 0.0000 -0.0065 0.0065 TOT 1.83269902 1.83269902 -0.0000 -0.0000 0.0429 -0.0429 TOT 0.71355777 0.71355777 0.0000 0.0000 -0.0046 0.0046 TOT 2.33987523 2.33987523 0.0000 -0.0000 0.0538 -0.0538 TOT 0.71441264 0.71441264 0.0000 0.0000 -0.0044 0.0044 TOT 1.83733993 1.83733993 0.0000 -0.0000 0.0444 -0.0444 TOT 0.74323324 0.74323324 0.0000 -0.0000 -0.0064 0.0064 TOT 2.30786407 2.30786407 -0.0000 0.0000 0.0573 -0.0573 TOT 0.56104763 0.56104763 0.0000 0.0000 -0.0042 0.0042 TOT 2.30997227 2.30997227 -0.0000 -0.0000 0.0574 -0.0574 TOT 0.74338933 0.74338933 0.0000 -0.0000 -0.0063 0.0063 TOT 1.83613190 1.83613190 -0.0000 -0.0000 0.0444 -0.0444 TOT 0.71413447 0.71413447 0.0000 0.0000 -0.0046 0.0046 TOT 2.33762885 2.33762885 0.0000 -0.0000 0.0545 -0.0545 TOT 0.71391362 0.71391362 0.0000 0.0000 -0.0047 0.0047 TOT 1.83692592 1.83692592 -0.0000 -0.0000 0.0445 -0.0445 TOT 0.74309592 0.74309592 0.0000 -0.0000 -0.0064 0.0064 TOT 2.30735670 2.30735670 0.0000 -0.0000 0.0576 -0.0576 TOT 0.56118807 0.56118807 0.0000 -0.0000 -0.0042 0.0042 TOT 2.30881166 2.30881166 0.0000 0.0000 0.0574 -0.0574 TOT 0.74308521 0.74308521 0.0000 -0.0000 -0.0063 0.0063 TOT 1.83570525 1.83570525 0.0000 -0.0000 0.0444 -0.0444 TOT 0.71383956 0.71383956 -0.0000 0.0000 -0.0046 0.0046 TOT 2.33713292 2.33713292 -0.0000 -0.0000 0.0547 -0.0547 TOT 0.71375509 0.71375509 0.0000 -0.0000 -0.0047 0.0047 TOT 1.83597422 1.83597422 -0.0000 -0.0000 0.0444 -0.0444 TOT 0.74297303 0.74297303 -0.0000 0.0000 -0.0064 0.0064 TOT 2.30785955 2.30785955 -0.0000 -0.0000 0.0575 -0.0575 TOT 0.56120771 0.56120771 -0.0000 0.0000 -0.0042 0.0042 TOT 2.30785953 2.30785953 0.0000 -0.0000 0.0575 -0.0575 TOT 0.74297303 0.74297303 -0.0000 0.0000 -0.0064 0.0064 TOT 1.83597424 1.83597424 0.0000 0.0000 0.0444 -0.0444 TOT 0.71375508 0.71375508 -0.0000 -0.0000 -0.0047 0.0047 TOT 2.33713295 2.33713295 0.0000 0.0000 0.0547 -0.0547 TOT 0.71383956 0.71383956 -0.0000 -0.0000 -0.0046 0.0046 TOT 1.83570524 1.83570524 0.0000 0.0000 0.0444 -0.0444 TOT 0.74308519 0.74308519 -0.0000 -0.0000 -0.0063 0.0063 TOT 2.30881164 2.30881164 0.0000 0.0000 0.0574 -0.0574 TOT 0.56118802 0.56118802 0.0000 -0.0000 -0.0042 0.0042 TOT 2.30735680 2.30735680 0.0000 0.0000 0.0576 -0.0576 TOT 0.74309590 0.74309590 0.0000 -0.0000 -0.0064 0.0064 TOT 1.83692580 1.83692580 0.0000 0.0000 0.0445 -0.0445 TOT 0.71391361 0.71391361 -0.0000 -0.0000 -0.0047 0.0047 TOT 2.33762890 2.33762890 -0.0000 0.0000 0.0545 -0.0545 TOT 0.71413443 0.71413443 -0.0000 -0.0000 -0.0046 0.0046 TOT 1.83613187 1.83613187 -0.0000 0.0000 0.0444 -0.0444 TOT 0.74338925 0.74338925 -0.0000 0.0000 -0.0063 0.0063 TOT 2.30997198 2.30997198 -0.0000 -0.0000 0.0574 -0.0574 TOT 0.56104753 0.56104753 -0.0000 0.0000 -0.0042 0.0042 TOT 2.30786438 2.30786438 0.0000 0.0000 0.0573 -0.0573 TOT 0.74323314 0.74323314 -0.0000 -0.0000 -0.0064 0.0064 TOT 1.83733937 1.83733937 0.0000 0.0000 0.0444 -0.0444 TOT 0.71441256 0.71441256 -0.0000 -0.0000 -0.0044 0.0044 TOT 2.33987515 2.33987515 -0.0000 0.0000 0.0538 -0.0538 TOT 0.71355762 0.71355762 -0.0000 0.0000 -0.0046 0.0046 TOT 1.83269875 1.83269875 -0.0000 0.0000 0.0429 -0.0429 TOT 0.72499659 0.72499659 0.0000 0.0000 -0.0065 0.0065 TOT 2.29423150 2.29423150 -0.0000 0.0000 0.0593 -0.0593 TOT 0.27757880 0.27757880 0.0000 0.0000 -0.0026 0.0026 TOT 0.02037374 0.02037374 0.0000 0.0000 0.0000 -0.0000 TOT 0.02064722 0.02064722 0.0000 0.0000 -0.0000 0.0000 TOT 0.00022552 0.00022552 -0.0000 -0.0000 0.0000 -0.0000 TOT 0.00001331 0.00001331 0.0000 -0.0000 -0.0000 0.0000 TOT 0.00000891 0.00000891 -0.0000 -0.0000 0.0000 -0.0000 TOT 0.00000392 0.00000392 -0.0000 -0.0000 -0.0000 0.0000 TOT 0.00000376 0.00000376 0.0000 0.0000 0.0000 -0.0000 TOT 0.00000386 0.00000386 -0.0000 -0.0000 -0.0000 0.0000 TOT 0.00000392 0.00000392 0.0000 0.0000 0.0000 -0.0000 TOT 0.00000344 0.00000344 0.0000 -0.0000 -0.0000 0.0000 ITERATION 13 charge neutrality in unit cell = 0.000000 TOTAL mag. moment in unit cell = -0.000000 new E FERMI 0.7499146348 DOS(E_F) = 1.297590 ITERATION 13 average rms-error : v+ + v- = 3.0367D-07 v+ - v- = 3.0242D-09 TOTAL ENERGY in ryd. : -399832.41607772 Iteration finished on 2017/ 9/13 at 1:21:49 Valence charge from Lloyds formula: 336.000385455141 Ne spin dn Ne spin up m_spin m_orb spin dn spin up TOT 0.00000320 0.00000320 0.0000 0.0000 0.0000 -0.0000 TOT 0.00000342 0.00000342 -0.0000 0.0000 -0.0000 0.0000 TOT 0.00000364 0.00000364 0.0000 -0.0000 0.0000 -0.0000 TOT 0.00000391 0.00000391 -0.0000 -0.0000 -0.0000 0.0000 TOT 0.00000891 0.00000891 0.0000 0.0000 0.0000 -0.0000 TOT 0.00001331 0.00001331 0.0000 -0.0000 -0.0000 0.0000 TOT 0.00022554 0.00022554 -0.0000 0.0000 0.0000 -0.0000 TOT 0.02064775 0.02064775 -0.0000 -0.0000 -0.0000 0.0000 TOT 0.02037426 0.02037426 0.0000 -0.0000 0.0000 -0.0000 TOT 0.27758057 0.27758057 -0.0000 -0.0000 -0.0026 0.0026 TOT 2.29423331 2.29423331 0.0000 -0.0000 0.0593 -0.0593 TOT 0.72499707 0.72499707 -0.0000 0.0000 -0.0065 0.0065 TOT 1.83269902 1.83269902 -0.0000 -0.0000 0.0429 -0.0429 TOT 0.71355777 0.71355777 0.0000 0.0000 -0.0046 0.0046 TOT 2.33987523 2.33987523 0.0000 -0.0000 0.0538 -0.0538 TOT 0.71441264 0.71441264 0.0000 0.0000 -0.0044 0.0044 TOT 1.83733993 1.83733993 0.0000 -0.0000 0.0444 -0.0444 TOT 0.74323324 0.74323324 0.0000 -0.0000 -0.0064 0.0064 TOT 2.30786407 2.30786407 -0.0000 0.0000 0.0573 -0.0573 TOT 0.56104762 0.56104762 0.0000 0.0000 -0.0042 0.0042 TOT 2.30997227 2.30997227 -0.0000 -0.0000 0.0574 -0.0574 TOT 0.74338933 0.74338933 0.0000 -0.0000 -0.0063 0.0063 TOT 1.83613190 1.83613190 -0.0000 -0.0000 0.0444 -0.0444 TOT 0.71413447 0.71413447 0.0000 0.0000 -0.0046 0.0046 TOT 2.33762885 2.33762885 0.0000 -0.0000 0.0545 -0.0545 TOT 0.71391362 0.71391362 0.0000 0.0000 -0.0047 0.0047 TOT 1.83692592 1.83692592 -0.0000 -0.0000 0.0445 -0.0445 TOT 0.74309592 0.74309592 0.0000 -0.0000 -0.0064 0.0064 TOT 2.30735669 2.30735669 0.0000 -0.0000 0.0576 -0.0576 TOT 0.56118807 0.56118807 0.0000 -0.0000 -0.0042 0.0042 TOT 2.30881165 2.30881165 0.0000 0.0000 0.0574 -0.0574 TOT 0.74308520 0.74308520 0.0000 -0.0000 -0.0063 0.0063 TOT 1.83570524 1.83570524 0.0000 -0.0000 0.0444 -0.0444 TOT 0.71383956 0.71383956 -0.0000 0.0000 -0.0046 0.0046 TOT 2.33713292 2.33713292 -0.0000 -0.0000 0.0547 -0.0547 TOT 0.71375509 0.71375509 0.0000 -0.0000 -0.0047 0.0047 TOT 1.83597422 1.83597422 -0.0000 -0.0000 0.0444 -0.0444 TOT 0.74297303 0.74297303 -0.0000 0.0000 -0.0064 0.0064 TOT 2.30785955 2.30785955 -0.0000 -0.0000 0.0575 -0.0575 TOT 0.56120771 0.56120771 -0.0000 0.0000 -0.0042 0.0042 TOT 2.30785952 2.30785952 0.0000 -0.0000 0.0575 -0.0575 TOT 0.74297303 0.74297303 -0.0000 0.0000 -0.0064 0.0064 TOT 1.83597424 1.83597424 0.0000 -0.0000 0.0444 -0.0444 TOT 0.71375508 0.71375508 -0.0000 -0.0000 -0.0047 0.0047 TOT 2.33713295 2.33713295 0.0000 0.0000 0.0547 -0.0547 TOT 0.71383956 0.71383956 -0.0000 -0.0000 -0.0046 0.0046 TOT 1.83570524 1.83570524 0.0000 0.0000 0.0444 -0.0444 TOT 0.74308519 0.74308519 -0.0000 -0.0000 -0.0063 0.0063 TOT 2.30881164 2.30881164 0.0000 0.0000 0.0574 -0.0574 TOT 0.56118802 0.56118802 0.0000 -0.0000 -0.0042 0.0042 TOT 2.30735679 2.30735679 0.0000 0.0000 0.0576 -0.0576 TOT 0.74309590 0.74309590 -0.0000 -0.0000 -0.0064 0.0064 TOT 1.83692580 1.83692580 0.0000 0.0000 0.0445 -0.0445 TOT 0.71391360 0.71391360 -0.0000 -0.0000 -0.0047 0.0047 TOT 2.33762890 2.33762890 -0.0000 0.0000 0.0545 -0.0545 TOT 0.71413443 0.71413443 -0.0000 -0.0000 -0.0046 0.0046 TOT 1.83613187 1.83613187 -0.0000 0.0000 0.0444 -0.0444 TOT 0.74338925 0.74338925 -0.0000 0.0000 -0.0063 0.0063 TOT 2.30997198 2.30997198 -0.0000 -0.0000 0.0574 -0.0574 TOT 0.56104753 0.56104753 -0.0000 0.0000 -0.0042 0.0042 TOT 2.30786438 2.30786438 0.0000 0.0000 0.0573 -0.0573 TOT 0.74323314 0.74323314 -0.0000 0.0000 -0.0064 0.0064 TOT 1.83733937 1.83733937 0.0000 0.0000 0.0444 -0.0444 TOT 0.71441256 0.71441256 -0.0000 -0.0000 -0.0044 0.0044 TOT 2.33987515 2.33987515 -0.0000 0.0000 0.0538 -0.0538 TOT 0.71355762 0.71355762 0.0000 0.0000 -0.0046 0.0046 TOT 1.83269875 1.83269875 -0.0000 0.0000 0.0429 -0.0429 TOT 0.72499659 0.72499659 0.0000 0.0000 -0.0065 0.0065 TOT 2.29423150 2.29423150 -0.0000 0.0000 0.0593 -0.0593 TOT 0.27757880 0.27757880 0.0000 0.0000 -0.0026 0.0026 TOT 0.02037374 0.02037374 0.0000 0.0000 0.0000 -0.0000 TOT 0.02064722 0.02064722 0.0000 0.0000 -0.0000 0.0000 TOT 0.00022552 0.00022552 -0.0000 -0.0000 0.0000 -0.0000 TOT 0.00001331 0.00001331 0.0000 0.0000 -0.0000 0.0000 TOT 0.00000891 0.00000891 -0.0000 0.0000 0.0000 -0.0000 TOT 0.00000392 0.00000392 -0.0000 -0.0000 -0.0000 0.0000 TOT 0.00000376 0.00000376 -0.0000 -0.0000 0.0000 -0.0000 TOT 0.00000386 0.00000386 0.0000 0.0000 -0.0000 0.0000 TOT 0.00000392 0.00000392 -0.0000 0.0000 0.0000 -0.0000 TOT 0.00000344 0.00000344 0.0000 -0.0000 -0.0000 -0.0000 ITERATION 14 charge neutrality in unit cell = 0.000000 TOTAL mag. moment in unit cell = -0.000000 new E FERMI 0.7499146314 DOS(E_F) = 1.297590 ITERATION 14 average rms-error : v+ + v- = 2.6265D-07 v+ - v- = 3.5589D-09 TOTAL ENERGY in ryd. : -399832.41604531 Iteration finished on 2017/ 9/13 at 2: 4:17 Valence charge from Lloyds formula: 336.000385055529 Ne spin dn Ne spin up m_spin m_orb spin dn spin up TOT 0.00000320 0.00000320 0.0000 0.0000 0.0000 -0.0000 TOT 0.00000342 0.00000342 -0.0000 -0.0000 -0.0000 0.0000 TOT 0.00000364 0.00000364 0.0000 0.0000 0.0000 -0.0000 TOT 0.00000391 0.00000391 0.0000 -0.0000 -0.0000 0.0000 TOT 0.00000891 0.00000891 -0.0000 0.0000 0.0000 -0.0000 TOT 0.00001331 0.00001331 -0.0000 -0.0000 -0.0000 0.0000 TOT 0.00022554 0.00022554 -0.0000 -0.0000 0.0000 -0.0000 TOT 0.02064775 0.02064775 -0.0000 -0.0000 -0.0000 0.0000 TOT 0.02037426 0.02037426 -0.0000 -0.0000 0.0000 -0.0000 TOT 0.27758056 0.27758056 -0.0000 -0.0000 -0.0026 0.0026 TOT 2.29423331 2.29423331 0.0000 -0.0000 0.0593 -0.0593 TOT 0.72499707 0.72499707 -0.0000 0.0000 -0.0065 0.0065 TOT 1.83269902 1.83269902 -0.0000 -0.0000 0.0429 -0.0429 TOT 0.71355777 0.71355777 0.0000 0.0000 -0.0046 0.0046 TOT 2.33987522 2.33987522 0.0000 -0.0000 0.0538 -0.0538 TOT 0.71441263 0.71441263 0.0000 0.0000 -0.0044 0.0044 TOT 1.83733992 1.83733992 0.0000 -0.0000 0.0444 -0.0444 TOT 0.74323324 0.74323324 0.0000 -0.0000 -0.0064 0.0064 TOT 2.30786407 2.30786407 -0.0000 0.0000 0.0573 -0.0573 TOT 0.56104762 0.56104762 0.0000 0.0000 -0.0042 0.0042 TOT 2.30997227 2.30997227 -0.0000 -0.0000 0.0574 -0.0574 TOT 0.74338933 0.74338933 0.0000 -0.0000 -0.0063 0.0063 TOT 1.83613190 1.83613190 -0.0000 -0.0000 0.0444 -0.0444 TOT 0.71413447 0.71413447 0.0000 0.0000 -0.0046 0.0046 TOT 2.33762885 2.33762885 0.0000 -0.0000 0.0545 -0.0545 TOT 0.71391362 0.71391362 0.0000 0.0000 -0.0047 0.0047 TOT 1.83692592 1.83692592 -0.0000 -0.0000 0.0445 -0.0445 TOT 0.74309592 0.74309592 0.0000 -0.0000 -0.0064 0.0064 TOT 2.30735669 2.30735669 0.0000 -0.0000 0.0576 -0.0576 TOT 0.56118806 0.56118806 0.0000 -0.0000 -0.0042 0.0042 TOT 2.30881165 2.30881165 0.0000 0.0000 0.0574 -0.0574 TOT 0.74308520 0.74308520 0.0000 -0.0000 -0.0063 0.0063 TOT 1.83570525 1.83570525 0.0000 -0.0000 0.0444 -0.0444 TOT 0.71383956 0.71383956 -0.0000 0.0000 -0.0046 0.0046 TOT 2.33713292 2.33713292 -0.0000 -0.0000 0.0547 -0.0547 TOT 0.71375509 0.71375509 0.0000 -0.0000 -0.0047 0.0047 TOT 1.83597422 1.83597422 -0.0000 -0.0000 0.0444 -0.0444 TOT 0.74297303 0.74297303 -0.0000 0.0000 -0.0064 0.0064 TOT 2.30785955 2.30785955 -0.0000 -0.0000 0.0575 -0.0575 TOT 0.56120771 0.56120771 -0.0000 0.0000 -0.0042 0.0042 TOT 2.30785952 2.30785952 -0.0000 -0.0000 0.0575 -0.0575 TOT 0.74297303 0.74297303 -0.0000 0.0000 -0.0064 0.0064 TOT 1.83597424 1.83597424 0.0000 0.0000 0.0444 -0.0444 TOT 0.71375508 0.71375508 -0.0000 -0.0000 -0.0047 0.0047 TOT 2.33713295 2.33713295 0.0000 0.0000 0.0547 -0.0547 TOT 0.71383956 0.71383956 -0.0000 -0.0000 -0.0046 0.0046 TOT 1.83570524 1.83570524 0.0000 0.0000 0.0444 -0.0444 TOT 0.74308519 0.74308519 -0.0000 0.0000 -0.0063 0.0063 TOT 2.30881164 2.30881164 0.0000 0.0000 0.0574 -0.0574 TOT 0.56118802 0.56118802 0.0000 -0.0000 -0.0042 0.0042 TOT 2.30735679 2.30735679 0.0000 0.0000 0.0576 -0.0576 TOT 0.74309590 0.74309590 -0.0000 -0.0000 -0.0064 0.0064 TOT 1.83692579 1.83692579 0.0000 0.0000 0.0445 -0.0445 TOT 0.71391360 0.71391360 -0.0000 -0.0000 -0.0047 0.0047 TOT 2.33762890 2.33762890 -0.0000 0.0000 0.0545 -0.0545 TOT 0.71413443 0.71413443 -0.0000 -0.0000 -0.0046 0.0046 TOT 1.83613187 1.83613187 -0.0000 0.0000 0.0444 -0.0444 TOT 0.74338925 0.74338925 -0.0000 0.0000 -0.0063 0.0063 TOT 2.30997197 2.30997197 -0.0000 -0.0000 0.0574 -0.0574 TOT 0.56104753 0.56104753 -0.0000 0.0000 -0.0042 0.0042 TOT 2.30786438 2.30786438 0.0000 0.0000 0.0573 -0.0573 TOT 0.74323314 0.74323314 -0.0000 0.0000 -0.0064 0.0064 TOT 1.83733936 1.83733936 0.0000 0.0000 0.0444 -0.0444 TOT 0.71441256 0.71441256 -0.0000 -0.0000 -0.0044 0.0044 TOT 2.33987515 2.33987515 -0.0000 0.0000 0.0538 -0.0538 TOT 0.71355762 0.71355762 -0.0000 0.0000 -0.0046 0.0046 TOT 1.83269875 1.83269875 -0.0000 0.0000 0.0429 -0.0429 TOT 0.72499659 0.72499659 -0.0000 0.0000 -0.0065 0.0065 TOT 2.29423150 2.29423150 -0.0000 0.0000 0.0593 -0.0593 TOT 0.27757880 0.27757880 0.0000 -0.0000 -0.0026 0.0026 TOT 0.02037374 0.02037374 0.0000 0.0000 0.0000 -0.0000 TOT 0.02064722 0.02064722 0.0000 0.0000 -0.0000 0.0000 TOT 0.00022552 0.00022552 -0.0000 0.0000 0.0000 -0.0000 TOT 0.00001331 0.00001331 -0.0000 0.0000 -0.0000 0.0000 TOT 0.00000891 0.00000891 0.0000 0.0000 0.0000 -0.0000 TOT 0.00000392 0.00000392 -0.0000 0.0000 -0.0000 0.0000 TOT 0.00000376 0.00000376 -0.0000 0.0000 0.0000 -0.0000 TOT 0.00000386 0.00000386 0.0000 0.0000 -0.0000 0.0000 TOT 0.00000392 0.00000392 0.0000 -0.0000 0.0000 -0.0000 TOT 0.00000344 0.00000344 -0.0000 0.0000 -0.0000 0.0000 ITERATION 15 charge neutrality in unit cell = 0.000000 TOTAL mag. moment in unit cell = -0.000000 new E FERMI 0.7499146299 DOS(E_F) = 1.297590 ITERATION 15 average rms-error : v+ + v- = 2.6891D-07 v+ - v- = 3.6618D-09 TOTAL ENERGY in ryd. : -399832.41609927 Iteration finished on 2017/ 9/13 at 2:46:48 Valence charge from Lloyds formula: 336.000383634992 Ne spin dn Ne spin up m_spin m_orb spin dn spin up TOT 0.00000320 0.00000320 0.0000 -0.0000 0.0000 -0.0000 TOT 0.00000342 0.00000342 -0.0000 0.0000 -0.0000 0.0000 TOT 0.00000364 0.00000364 -0.0000 0.0000 0.0000 -0.0000 TOT 0.00000391 0.00000391 -0.0000 0.0000 -0.0000 0.0000 TOT 0.00000891 0.00000891 -0.0000 0.0000 0.0000 -0.0000 TOT 0.00001331 0.00001331 0.0000 -0.0000 -0.0000 0.0000 TOT 0.00022554 0.00022554 0.0000 0.0000 0.0000 -0.0000 TOT 0.02064775 0.02064775 -0.0000 -0.0000 -0.0000 0.0000 TOT 0.02037426 0.02037426 -0.0000 -0.0000 0.0000 -0.0000 TOT 0.27758056 0.27758056 -0.0000 0.0000 -0.0026 0.0026 TOT 2.29423331 2.29423331 0.0000 -0.0000 0.0593 -0.0593 TOT 0.72499707 0.72499707 -0.0000 0.0000 -0.0065 0.0065 TOT 1.83269902 1.83269902 -0.0000 -0.0000 0.0429 -0.0429 TOT 0.71355777 0.71355777 0.0000 -0.0000 -0.0046 0.0046 TOT 2.33987522 2.33987522 0.0000 -0.0000 0.0538 -0.0538 TOT 0.71441263 0.71441263 0.0000 0.0000 -0.0044 0.0044 TOT 1.83733992 1.83733992 0.0000 -0.0000 0.0444 -0.0444 TOT 0.74323324 0.74323324 0.0000 -0.0000 -0.0064 0.0064 TOT 2.30786406 2.30786406 -0.0000 0.0000 0.0573 -0.0573 TOT 0.56104762 0.56104762 0.0000 0.0000 -0.0042 0.0042 TOT 2.30997227 2.30997227 -0.0000 -0.0000 0.0574 -0.0574 TOT 0.74338933 0.74338933 0.0000 -0.0000 -0.0063 0.0063 TOT 1.83613190 1.83613190 -0.0000 -0.0000 0.0444 -0.0444 TOT 0.71413447 0.71413447 0.0000 0.0000 -0.0046 0.0046 TOT 2.33762885 2.33762885 0.0000 -0.0000 0.0545 -0.0545 TOT 0.71391362 0.71391362 0.0000 0.0000 -0.0047 0.0047 TOT 1.83692592 1.83692592 -0.0000 -0.0000 0.0445 -0.0445 TOT 0.74309592 0.74309592 0.0000 -0.0000 -0.0064 0.0064 TOT 2.30735669 2.30735669 0.0000 -0.0000 0.0576 -0.0576 TOT 0.56118806 0.56118806 0.0000 -0.0000 -0.0042 0.0042 TOT 2.30881165 2.30881165 0.0000 0.0000 0.0574 -0.0574 TOT 0.74308520 0.74308520 0.0000 -0.0000 -0.0063 0.0063 TOT 1.83570525 1.83570525 0.0000 -0.0000 0.0444 -0.0444 TOT 0.71383956 0.71383956 -0.0000 0.0000 -0.0046 0.0046 TOT 2.33713292 2.33713292 -0.0000 -0.0000 0.0547 -0.0547 TOT 0.71375509 0.71375509 0.0000 -0.0000 -0.0047 0.0047 TOT 1.83597422 1.83597422 -0.0000 -0.0000 0.0444 -0.0444 TOT 0.74297303 0.74297303 -0.0000 0.0000 -0.0064 0.0064 TOT 2.30785955 2.30785955 -0.0000 -0.0000 0.0575 -0.0575 TOT 0.56120770 0.56120770 0.0000 0.0000 -0.0042 0.0042 TOT 2.30785952 2.30785952 -0.0000 -0.0000 0.0575 -0.0575 TOT 0.74297303 0.74297303 -0.0000 0.0000 -0.0064 0.0064 TOT 1.83597424 1.83597424 0.0000 -0.0000 0.0444 -0.0444 TOT 0.71375508 0.71375508 0.0000 -0.0000 -0.0047 0.0047 TOT 2.33713295 2.33713295 0.0000 -0.0000 0.0547 -0.0547 TOT 0.71383956 0.71383956 0.0000 -0.0000 -0.0046 0.0046 TOT 1.83570524 1.83570524 0.0000 -0.0000 0.0444 -0.0444 TOT 0.74308519 0.74308519 0.0000 -0.0000 -0.0063 0.0063 TOT 2.30881163 2.30881163 0.0000 0.0000 0.0574 -0.0574 TOT 0.56118802 0.56118802 0.0000 -0.0000 -0.0042 0.0042 TOT 2.30735679 2.30735679 0.0000 0.0000 0.0576 -0.0576 TOT 0.74309590 0.74309590 -0.0000 -0.0000 -0.0064 0.0064 TOT 1.83692579 1.83692579 0.0000 0.0000 0.0445 -0.0445 TOT 0.71391360 0.71391360 -0.0000 -0.0000 -0.0047 0.0047 TOT 2.33762890 2.33762890 -0.0000 0.0000 0.0545 -0.0545 TOT 0.71413443 0.71413443 -0.0000 -0.0000 -0.0046 0.0046 TOT 1.83613187 1.83613187 -0.0000 0.0000 0.0444 -0.0444 TOT 0.74338925 0.74338925 -0.0000 0.0000 -0.0063 0.0063 TOT 2.30997197 2.30997197 -0.0000 -0.0000 0.0574 -0.0574 TOT 0.56104753 0.56104753 -0.0000 0.0000 -0.0042 0.0042 TOT 2.30786438 2.30786438 0.0000 0.0000 0.0573 -0.0573 TOT 0.74323314 0.74323314 -0.0000 0.0000 -0.0064 0.0064 TOT 1.83733936 1.83733936 0.0000 -0.0000 0.0444 -0.0444 TOT 0.71441256 0.71441256 -0.0000 -0.0000 -0.0044 0.0044 TOT 2.33987515 2.33987515 -0.0000 0.0000 0.0538 -0.0538 TOT 0.71355762 0.71355762 -0.0000 0.0000 -0.0046 0.0046 TOT 1.83269875 1.83269875 -0.0000 0.0000 0.0429 -0.0429 TOT 0.72499659 0.72499659 0.0000 0.0000 -0.0065 0.0065 TOT 2.29423149 2.29423149 -0.0000 0.0000 0.0593 -0.0593 TOT 0.27757880 0.27757880 0.0000 -0.0000 -0.0026 0.0026 TOT 0.02037374 0.02037374 0.0000 0.0000 0.0000 -0.0000 TOT 0.02064722 0.02064722 0.0000 0.0000 -0.0000 0.0000 TOT 0.00022552 0.00022552 0.0000 0.0000 0.0000 -0.0000 TOT 0.00001331 0.00001331 0.0000 -0.0000 -0.0000 0.0000 TOT 0.00000891 0.00000891 -0.0000 -0.0000 0.0000 -0.0000 TOT 0.00000392 0.00000392 -0.0000 0.0000 -0.0000 0.0000 TOT 0.00000376 0.00000376 0.0000 0.0000 0.0000 -0.0000 TOT 0.00000386 0.00000386 0.0000 0.0000 -0.0000 0.0000 TOT 0.00000392 0.00000392 -0.0000 -0.0000 0.0000 -0.0000 TOT 0.00000344 0.00000344 -0.0000 0.0000 -0.0000 0.0000 ITERATION 16 charge neutrality in unit cell = -0.000001 TOTAL mag. moment in unit cell = -0.000000 new E FERMI 0.7499146352 DOS(E_F) = 1.297590 ITERATION 16 average rms-error : v+ + v- = 3.0798D-07 v+ - v- = 3.9303D-09 TOTAL ENERGY in ryd. : -399832.41603979 Iteration finished on 2017/ 9/13 at 3:29:16 Valence charge from Lloyds formula: 336.000385776280 Ne spin dn Ne spin up m_spin m_orb spin dn spin up TOT 0.00000320 0.00000320 0.0000 0.0000 0.0000 -0.0000 TOT 0.00000342 0.00000342 0.0000 -0.0000 -0.0000 0.0000 TOT 0.00000364 0.00000364 0.0000 -0.0000 0.0000 -0.0000 TOT 0.00000391 0.00000391 -0.0000 -0.0000 -0.0000 0.0000 TOT 0.00000891 0.00000891 -0.0000 0.0000 0.0000 -0.0000 TOT 0.00001331 0.00001331 0.0000 0.0000 -0.0000 0.0000 TOT 0.00022554 0.00022554 -0.0000 0.0000 0.0000 -0.0000 TOT 0.02064775 0.02064775 -0.0000 0.0000 -0.0000 0.0000 TOT 0.02037426 0.02037426 -0.0000 -0.0000 0.0000 -0.0000 TOT 0.27758057 0.27758057 -0.0000 -0.0000 -0.0026 0.0026 TOT 2.29423331 2.29423331 0.0000 -0.0000 0.0593 -0.0593 TOT 0.72499707 0.72499707 -0.0000 0.0000 -0.0065 0.0065 TOT 1.83269902 1.83269902 -0.0000 -0.0000 0.0429 -0.0429 TOT 0.71355777 0.71355777 0.0000 0.0000 -0.0046 0.0046 TOT 2.33987523 2.33987523 0.0000 -0.0000 0.0538 -0.0538 TOT 0.71441263 0.71441263 0.0000 0.0000 -0.0044 0.0044 TOT 1.83733993 1.83733993 0.0000 -0.0000 0.0444 -0.0444 TOT 0.74323324 0.74323324 0.0000 -0.0000 -0.0064 0.0064 TOT 2.30786407 2.30786407 -0.0000 0.0000 0.0573 -0.0573 TOT 0.56104762 0.56104762 0.0000 0.0000 -0.0042 0.0042 TOT 2.30997227 2.30997227 -0.0000 -0.0000 0.0574 -0.0574 TOT 0.74338933 0.74338933 0.0000 -0.0000 -0.0063 0.0063 TOT 1.83613190 1.83613190 -0.0000 -0.0000 0.0444 -0.0444 TOT 0.71413448 0.71413448 0.0000 0.0000 -0.0046 0.0046 TOT 2.33762885 2.33762885 0.0000 -0.0000 0.0545 -0.0545 TOT 0.71391362 0.71391362 0.0000 0.0000 -0.0047 0.0047 TOT 1.83692592 1.83692592 -0.0000 -0.0000 0.0445 -0.0445 TOT 0.74309592 0.74309592 0.0000 -0.0000 -0.0064 0.0064 TOT 2.30735669 2.30735669 0.0000 -0.0000 0.0576 -0.0576 TOT 0.56118807 0.56118807 0.0000 -0.0000 -0.0042 0.0042 TOT 2.30881165 2.30881165 0.0000 0.0000 0.0574 -0.0574 TOT 0.74308521 0.74308521 0.0000 -0.0000 -0.0063 0.0063 TOT 1.83570525 1.83570525 0.0000 -0.0000 0.0444 -0.0444 TOT 0.71383956 0.71383956 -0.0000 0.0000 -0.0046 0.0046 TOT 2.33713292 2.33713292 0.0000 -0.0000 0.0547 -0.0547 TOT 0.71375509 0.71375509 0.0000 0.0000 -0.0047 0.0047 TOT 1.83597423 1.83597423 -0.0000 -0.0000 0.0444 -0.0444 TOT 0.74297303 0.74297303 -0.0000 0.0000 -0.0064 0.0064 TOT 2.30785955 2.30785955 -0.0000 -0.0000 0.0575 -0.0575 TOT 0.56120771 0.56120771 -0.0000 0.0000 -0.0042 0.0042 TOT 2.30785952 2.30785952 -0.0000 -0.0000 0.0575 -0.0575 TOT 0.74297303 0.74297303 -0.0000 0.0000 -0.0064 0.0064 TOT 1.83597425 1.83597425 0.0000 -0.0000 0.0444 -0.0444 TOT 0.71375508 0.71375508 0.0000 -0.0000 -0.0047 0.0047 TOT 2.33713295 2.33713295 0.0000 0.0000 0.0547 -0.0547 TOT 0.71383956 0.71383956 0.0000 -0.0000 -0.0046 0.0046 TOT 1.83570525 1.83570525 0.0000 0.0000 0.0444 -0.0444 TOT 0.74308519 0.74308519 0.0000 -0.0000 -0.0063 0.0063 TOT 2.30881164 2.30881164 0.0000 0.0000 0.0574 -0.0574 TOT 0.56118802 0.56118802 0.0000 -0.0000 -0.0042 0.0042 TOT 2.30735679 2.30735679 0.0000 0.0000 0.0576 -0.0576 TOT 0.74309590 0.74309590 -0.0000 -0.0000 -0.0064 0.0064 TOT 1.83692580 1.83692580 0.0000 0.0000 0.0445 -0.0445 TOT 0.71391361 0.71391361 -0.0000 -0.0000 -0.0047 0.0047 TOT 2.33762890 2.33762890 -0.0000 0.0000 0.0545 -0.0545 TOT 0.71413443 0.71413443 -0.0000 -0.0000 -0.0046 0.0046 TOT 1.83613188 1.83613188 -0.0000 0.0000 0.0444 -0.0444 TOT 0.74338925 0.74338925 -0.0000 0.0000 -0.0063 0.0063 TOT 2.30997197 2.30997197 -0.0000 -0.0000 0.0574 -0.0574 TOT 0.56104753 0.56104753 -0.0000 0.0000 -0.0042 0.0042 TOT 2.30786438 2.30786438 0.0000 0.0000 0.0573 -0.0573 TOT 0.74323314 0.74323314 -0.0000 0.0000 -0.0064 0.0064 TOT 1.83733937 1.83733937 0.0000 0.0000 0.0444 -0.0444 TOT 0.71441256 0.71441256 -0.0000 -0.0000 -0.0044 0.0044 TOT 2.33987515 2.33987515 -0.0000 0.0000 0.0538 -0.0538 TOT 0.71355762 0.71355762 -0.0000 -0.0000 -0.0046 0.0046 TOT 1.83269875 1.83269875 -0.0000 0.0000 0.0429 -0.0429 TOT 0.72499659 0.72499659 0.0000 0.0000 -0.0065 0.0065 TOT 2.29423150 2.29423150 -0.0000 0.0000 0.0593 -0.0593 TOT 0.27757880 0.27757880 0.0000 -0.0000 -0.0026 0.0026 TOT 0.02037374 0.02037374 0.0000 0.0000 0.0000 -0.0000 TOT 0.02064722 0.02064722 0.0000 0.0000 -0.0000 0.0000 TOT 0.00022552 0.00022552 0.0000 -0.0000 0.0000 -0.0000 TOT 0.00001331 0.00001331 0.0000 0.0000 -0.0000 0.0000 TOT 0.00000891 0.00000891 0.0000 0.0000 0.0000 -0.0000 TOT 0.00000392 0.00000392 -0.0000 0.0000 -0.0000 0.0000 TOT 0.00000376 0.00000376 -0.0000 -0.0000 0.0000 -0.0000 TOT 0.00000386 0.00000386 0.0000 -0.0000 -0.0000 0.0000 TOT 0.00000392 0.00000392 -0.0000 -0.0000 0.0000 -0.0000 TOT 0.00000344 0.00000344 0.0000 0.0000 0.0000 0.0000 ITERATION 17 charge neutrality in unit cell = 0.000001 TOTAL mag. moment in unit cell = -0.000000 new E FERMI 0.7499146302 DOS(E_F) = 1.297590 ITERATION 17 average rms-error : v+ + v- = 3.6098D-07 v+ - v- = 4.1416D-09 TOTAL ENERGY in ryd. : -399832.41605538 Iteration finished on 2017/ 9/13 at 4:11:45 Valence charge from Lloyds formula: 336.000383218778 Ne spin dn Ne spin up m_spin m_orb spin dn spin up TOT 0.00000320 0.00000320 0.0000 0.0000 0.0000 -0.0000 TOT 0.00000342 0.00000342 -0.0000 -0.0000 -0.0000 0.0000 TOT 0.00000364 0.00000364 -0.0000 0.0000 0.0000 -0.0000 TOT 0.00000391 0.00000391 0.0000 -0.0000 -0.0000 0.0000 TOT 0.00000891 0.00000891 -0.0000 0.0000 0.0000 -0.0000 TOT 0.00001331 0.00001331 -0.0000 -0.0000 -0.0000 0.0000 TOT 0.00022554 0.00022554 0.0000 -0.0000 0.0000 -0.0000 TOT 0.02064775 0.02064775 -0.0000 -0.0000 -0.0000 0.0000 TOT 0.02037426 0.02037426 -0.0000 0.0000 0.0000 -0.0000 TOT 0.27758057 0.27758057 -0.0000 -0.0000 -0.0026 0.0026 TOT 2.29423331 2.29423331 0.0000 -0.0000 0.0593 -0.0593 TOT 0.72499707 0.72499707 -0.0000 0.0000 -0.0065 0.0065 TOT 1.83269902 1.83269902 -0.0000 -0.0000 0.0429 -0.0429 TOT 0.71355777 0.71355777 0.0000 0.0000 -0.0046 0.0046 TOT 2.33987522 2.33987522 0.0000 -0.0000 0.0538 -0.0538 TOT 0.71441263 0.71441263 0.0000 0.0000 -0.0044 0.0044 TOT 1.83733992 1.83733992 0.0000 -0.0000 0.0444 -0.0444 TOT 0.74323324 0.74323324 0.0000 -0.0000 -0.0064 0.0064 TOT 2.30786406 2.30786406 -0.0000 0.0000 0.0573 -0.0573 TOT 0.56104762 0.56104762 0.0000 0.0000 -0.0042 0.0042 TOT 2.30997227 2.30997227 -0.0000 -0.0000 0.0574 -0.0574 TOT 0.74338933 0.74338933 0.0000 -0.0000 -0.0063 0.0063 TOT 1.83613190 1.83613190 -0.0000 -0.0000 0.0444 -0.0444 TOT 0.71413447 0.71413447 0.0000 0.0000 -0.0046 0.0046 TOT 2.33762885 2.33762885 0.0000 -0.0000 0.0545 -0.0545 TOT 0.71391362 0.71391362 0.0000 0.0000 -0.0047 0.0047 TOT 1.83692591 1.83692591 -0.0000 -0.0000 0.0445 -0.0445 TOT 0.74309592 0.74309592 0.0000 -0.0000 -0.0064 0.0064 TOT 2.30735669 2.30735669 0.0000 -0.0000 0.0576 -0.0576 TOT 0.56118806 0.56118806 0.0000 -0.0000 -0.0042 0.0042 TOT 2.30881165 2.30881165 0.0000 0.0000 0.0574 -0.0574 TOT 0.74308520 0.74308520 0.0000 -0.0000 -0.0063 0.0063 TOT 1.83570525 1.83570525 0.0000 -0.0000 0.0444 -0.0444 TOT 0.71383956 0.71383956 -0.0000 0.0000 -0.0046 0.0046 TOT 2.33713292 2.33713292 0.0000 -0.0000 0.0547 -0.0547 TOT 0.71375509 0.71375509 0.0000 -0.0000 -0.0047 0.0047 TOT 1.83597422 1.83597422 -0.0000 -0.0000 0.0444 -0.0444 TOT 0.74297303 0.74297303 -0.0000 0.0000 -0.0064 0.0064 TOT 2.30785955 2.30785955 -0.0000 -0.0000 0.0575 -0.0575 TOT 0.56120770 0.56120770 -0.0000 0.0000 -0.0042 0.0042 TOT 2.30785952 2.30785952 0.0000 -0.0000 0.0575 -0.0575 TOT 0.74297303 0.74297303 -0.0000 0.0000 -0.0064 0.0064 TOT 1.83597424 1.83597424 0.0000 -0.0000 0.0444 -0.0444 TOT 0.71375508 0.71375508 -0.0000 -0.0000 -0.0047 0.0047 TOT 2.33713294 2.33713294 0.0000 0.0000 0.0547 -0.0547 TOT 0.71383956 0.71383956 -0.0000 -0.0000 -0.0046 0.0046 TOT 1.83570524 1.83570524 0.0000 0.0000 0.0444 -0.0444 TOT 0.74308519 0.74308519 -0.0000 -0.0000 -0.0063 0.0063 TOT 2.30881163 2.30881163 0.0000 0.0000 0.0574 -0.0574 TOT 0.56118802 0.56118802 0.0000 -0.0000 -0.0042 0.0042 TOT 2.30735679 2.30735679 0.0000 0.0000 0.0576 -0.0576 TOT 0.74309590 0.74309590 -0.0000 -0.0000 -0.0064 0.0064 TOT 1.83692579 1.83692579 0.0000 0.0000 0.0445 -0.0445 TOT 0.71391360 0.71391360 -0.0000 -0.0000 -0.0047 0.0047 TOT 2.33762890 2.33762890 -0.0000 0.0000 0.0545 -0.0545 TOT 0.71413443 0.71413443 -0.0000 -0.0000 -0.0046 0.0046 TOT 1.83613187 1.83613187 -0.0000 0.0000 0.0444 -0.0444 TOT 0.74338925 0.74338925 -0.0000 0.0000 -0.0063 0.0063 TOT 2.30997197 2.30997197 -0.0000 -0.0000 0.0574 -0.0574 TOT 0.56104753 0.56104753 -0.0000 0.0000 -0.0042 0.0042 TOT 2.30786438 2.30786438 0.0000 0.0000 0.0573 -0.0573 TOT 0.74323314 0.74323314 -0.0000 0.0000 -0.0064 0.0064 TOT 1.83733936 1.83733936 0.0000 0.0000 0.0444 -0.0444 TOT 0.71441256 0.71441256 -0.0000 -0.0000 -0.0044 0.0044 TOT 2.33987515 2.33987515 0.0000 0.0000 0.0538 -0.0538 TOT 0.71355762 0.71355762 -0.0000 -0.0000 -0.0046 0.0046 TOT 1.83269875 1.83269875 -0.0000 0.0000 0.0429 -0.0429 TOT 0.72499659 0.72499659 0.0000 0.0000 -0.0065 0.0065 TOT 2.29423150 2.29423150 -0.0000 0.0000 0.0593 -0.0593 TOT 0.27757880 0.27757880 0.0000 -0.0000 -0.0026 0.0026 TOT 0.02037374 0.02037374 0.0000 -0.0000 0.0000 -0.0000 TOT 0.02064722 0.02064722 0.0000 0.0000 -0.0000 0.0000 TOT 0.00022552 0.00022552 -0.0000 -0.0000 0.0000 -0.0000 TOT 0.00001331 0.00001331 -0.0000 0.0000 -0.0000 0.0000 TOT 0.00000891 0.00000891 0.0000 0.0000 0.0000 -0.0000 TOT 0.00000392 0.00000392 -0.0000 -0.0000 -0.0000 0.0000 TOT 0.00000376 0.00000376 0.0000 0.0000 0.0000 -0.0000 TOT 0.00000386 0.00000386 -0.0000 -0.0000 -0.0000 0.0000 TOT 0.00000392 0.00000392 -0.0000 -0.0000 0.0000 -0.0000 TOT 0.00000344 0.00000344 0.0000 0.0000 -0.0000 0.0000 ITERATION 18 charge neutrality in unit cell = -0.000001 TOTAL mag. moment in unit cell = -0.000000 new E FERMI 0.7499146376 DOS(E_F) = 1.297590 ITERATION 18 average rms-error : v+ + v- = 2.2362D-07 v+ - v- = 3.7283D-09 TOTAL ENERGY in ryd. : -399832.41605705 Iteration finished on 2017/ 9/13 at 4:54:15 PK!T;;Dmasci_tools/tests/files/kkr/import_calc_old_style/out_timing.000.txt# serial: kkrjm_v2.2_mpi-rwth_20170912160859 main0 7.93680000305176 MPI 1 1.87290000915527 main1a - tbref 1.40100002288818 main1a 129.527206420898 main1b - calctref13 284.149810791016 main1b_inversion 259.027900576591 main1b - kloopz 284.144407275366 main1b 284.159606933594 main1c - rhovalnew 136.151599645615 main1c - serial part 4.48729991912842 main1c 2134.88232421875 main2 5.85900020599365 MPI 2 1.38590002059937 Time in Iteration 2555.81469726562 main1a - tbref 1.41209995746613 main1a 129.051605224609 main1b - calctref13 283.665810449216 main1b_inversion 257.932900309563 main1b - kloopz 283.661197119131 main1b 283.672210693359 main1c - rhovalnew 135.777399897575 main1c - serial part 2.70530009269714 main1c 2131.52954101562 main2 5.87979984283447 MPI 2 1.38049995899200 Time in Iteration 2551.51416015625 main1a - tbref 1.40769994258881 main1a 128.797607421875 main1b - calctref13 282.926788330078 main1b_inversion 257.635899543762 main1b - kloopz 282.922100341821 main1b 282.933685302734 main1c - rhovalnew 135.624000489712 main1c - serial part 1.71969997882843 main1c 2129.84130859375 main2 5.86810016632080 MPI 2 1.37989997863770 Time in Iteration 2548.82104492188 main1a - tbref 1.43579995632172 main1a 129.643493652344 main1b - calctref13 282.823494775388 main1b_inversion 258.055000901222 main1b - kloopz 282.818789892568 main1b 282.830108642578 main1c - rhovalnew 136.292199850082 main1c - serial part 1.48640000820160 main1c 2128.78613281250 main2 5.75040006637573 MPI 2 1.37989997863770 Time in Iteration 2548.39062500000 main1a - tbref 1.44529998302460 main1a 129.749404907227 main1b - calctref13 281.709289550781 main1b_inversion 257.176299512386 main1b - kloopz 281.704693115258 main1b 281.716094970703 main1c - rhovalnew 138.115899696946 main1c - serial part 2.27169990539551 main1c 2132.12231445312 main2 5.84350013732910 MPI 2 1.38199996948242 Time in Iteration 2550.81396484375 main1a - tbref 1.42920005321503 main1a 129.060897827148 main1b - calctref13 282.558288574219 main1b_inversion 257.866499900818 main1b - kloopz 282.553500585927 main1b 282.564910888672 main1c - rhovalnew 135.810500860214 main1c - serial part 2.19390010833740 main1c 2131.29248046875 main2 5.85739994049072 MPI 2 1.38619995117188 Time in Iteration 2550.16259765625 main1a - tbref 1.39170002937317 main1a 128.496398925781 main1b - calctref13 282.168304443359 main1b_inversion 257.856399893761 main1b - kloopz 282.163608007802 main1b 282.174896240234 main1c - rhovalnew 136.900299787521 main1c - serial part 3.19180011749268 main1c 2132.12329101562 main2 5.90049982070923 MPI 2 1.38080000877380 Time in Iteration 2550.07666015625 main1a - tbref 1.45809996128082 main1a 130.127807617188 main1b - calctref13 282.098388671875 main1b_inversion 257.693500876427 main1b - kloopz 282.093700683617 main1b 282.105194091797 main1c - rhovalnew 136.871900320053 main1c - serial part 3.79699993133545 main1c 2133.43554687500 main2 5.92899990081787 MPI 2 1.37909996509552 Time in Iteration 2552.97729492188 main1a - tbref 1.44729995727539 main1a 129.847503662109 main1b - calctref13 283.071807861328 main1b_inversion 258.604398965836 main1b - kloopz 283.067089355492 main1b 283.078613281250 main1c - rhovalnew 136.298500463367 main1c - serial part 2.79220008850098 main1c 2130.03979492188 main2 5.88880014419556 MPI 2 1.37530004978180 Time in Iteration 2550.23046875000 main1a - tbref 1.44910001754761 main1a 129.905593872070 main1b - calctref13 283.056984765622 main1b_inversion 258.589400768280 main1b - kloopz 283.052288330102 main1b 283.063690185547 main1c - rhovalnew 137.063799381256 main1c - serial part 2.41120004653931 main1c 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2549.80615234375 main1a - tbref 1.40160000324249 main1a 127.936798095703 main1b - calctref13 282.120491845701 main1b_inversion 257.133400440216 main1b - kloopz 282.115886962914 main1b 282.127105712891 PK!ع  >masci_tools/tests/files/kkr/import_calc_old_style/output.0.txt# serial: kkrjm_v2.2_mpi-rwth_20170912160859 ******************************************************************************* Screened Korringa-Kohn-Rostoker Electronic Structure Code for Bulk and Interfaces Juelich-Munich 2001 - 2016 Code version: v2.2 Compile options: mpi-rwth -mkl serial number for files: kkrjm_v2.2_mpi-rwth_20170912160859 ******************************************************************************* Number of MPI ranks used: 240 ******************************************************************************* ABASIS BBASIS CBASIS 1.00000000 1.00000000 1.00000000 --------------+--------------+--------------+---------------------------------- ALAT = 20.15697305 *** SLAB - INTERFACE CALCULATION *** rinput13: not found in inputcard rinput13: not found in inputcard Number of embedded atoms NEMB=NLBASIS + NRBASIS= 20 Number of LEFT Host Layers : 10 with 10 basis Number of RIGHT Host Layers : 10 with 10 basis Left side periodicity : -0.19219 0.11096 -1.00000 Right side periodicity : 0.19219 -0.11096 1.00000 Geommetry used : ATOM TX TY TZ --------------- Left Host -------------- 100 -1.34531250 0.77671653 -9.13300000 0 99 -1.53750000 0.88767604 -9.26600000 0 98 -1.72968750 0.99863554 -9.31650000 0 97 -1.34531250 0.77671653 -9.43300000 0 96 -1.53750000 0.88767604 -9.54950000 0 95 -1.72968750 0.99863554 -9.63300000 0 94 -1.34531250 0.77671653 -9.71650000 0 93 -1.53750000 0.88767604 -9.83300000 0 92 -1.72968750 0.99863554 -9.94950000 0 91 -1.92187500 1.10959505 -10.00000000 0 90 -1.15312500 0.66575703 -8.13300000 0 89 -1.34531250 0.77671653 -8.26600000 0 88 -1.53750000 0.88767604 -8.31650000 0 87 -1.15312500 0.66575703 -8.43300000 0 86 -1.34531250 0.77671653 -8.54950000 0 85 -1.53750000 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-1.88631158 17.00000000 0 92 3.45937500 -1.99727109 17.05050000 0 93 3.65156250 -2.10823059 17.16700000 0 94 3.84375000 -2.21919010 17.28350000 0 95 3.45937500 -1.99727109 17.36700000 0 96 3.65156250 -2.10823059 17.45050000 0 97 3.84375000 -2.21919010 17.56700000 0 98 3.45937500 -1.99727109 17.68350000 0 99 3.65156250 -2.10823059 17.73400000 0 100 3.84375000 -2.21919010 17.86700000 0 NSPIN 2 ---+--------------------------------------------------------------------------- Cell information : INIPOL 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ---+---+---+---+---+---+---+---+---+---+--------------------------------------- ---+--------------------------------------------------------------------------- INTERVX INTERVY INTERVZ 40 40 1 ---------+---------+---------+------------------------------------------------- Parameters used for the cluster calculation Clusters inside spheres with radius R = 0.650000000000000 ---+--------------------------------------------------------------------------- RBASIS SITE BASIS VECTORS THETA PHI CPA OCC KAOEZ ---+--------------+--------------+--------------+------------------------------ 1 0.00000000 0.00000000 0.00000000 0.0 0.0 0 1 1 2 0.19218750 -0.11095950 0.05050000 0.0 0.0 0 1 2 3 0.38437500 -0.22191901 0.16700000 0.0 0.0 0 1 3 4 0.57656250 -0.33287851 0.28350000 0.0 0.0 0 1 4 5 0.19218750 -0.11095950 0.36700000 0.0 0.0 0 1 5 6 0.38437500 -0.22191901 0.45050000 0.0 0.0 0 1 6 7 0.57656250 -0.33287851 0.56700000 0.0 0.0 0 1 7 8 0.19218750 -0.11095950 0.68350000 0.0 0.0 0 1 8 9 0.38437500 -0.22191901 0.73400000 0.0 0.0 0 1 9 10 0.57656250 -0.33287851 0.86700000 0.0 0.0 0 1 10 11 0.19218750 -0.11095950 1.00000000 0.0 0.0 0 1 11 12 0.38437500 -0.22191901 1.05050000 0.0 0.0 0 1 12 13 0.57656250 -0.33287851 1.16700000 0.0 0.0 0 1 13 14 0.76875000 -0.44383802 1.28350000 0.0 0.0 0 1 14 15 0.38437500 -0.22191901 1.36700000 0.0 0.0 0 1 15 16 0.57656250 -0.33287851 1.45050000 0.0 0.0 0 1 16 17 0.76875000 -0.44383802 1.56700000 0.0 0.0 0 1 17 18 0.38437500 -0.22191901 1.68350000 0.0 0.0 0 1 18 19 0.57656250 -0.33287851 1.73400000 0.0 0.0 0 1 19 20 0.76875000 -0.44383802 1.86700000 0.0 0.0 0 1 20 21 0.38437500 -0.22191901 2.00000000 0.0 0.0 0 1 21 22 0.57656250 -0.33287851 2.05050000 0.0 0.0 0 1 22 23 0.76875000 -0.44383802 2.16700000 0.0 0.0 0 1 23 24 0.96093750 -0.55479752 2.28350000 0.0 0.0 0 1 24 25 0.57656250 -0.33287851 2.36700000 0.0 0.0 0 1 25 26 0.76875000 -0.44383802 2.45050000 0.0 0.0 0 1 26 27 0.96093750 -0.55479752 2.56700000 0.0 0.0 0 1 27 28 0.57656250 -0.33287851 2.68350000 0.0 0.0 0 1 28 29 0.76875000 -0.44383802 2.73400000 0.0 0.0 0 1 29 30 0.96093750 -0.55479752 2.86700000 0.0 0.0 0 1 30 31 0.57656250 -0.33287851 3.00000000 0.0 0.0 0 1 31 32 0.76875000 -0.44383802 3.05050000 0.0 0.0 0 1 32 33 0.96093750 -0.55479752 3.16700000 0.0 0.0 0 1 33 34 1.15312500 -0.66575703 3.28350000 0.0 0.0 0 1 34 35 0.76875000 -0.44383802 3.36700000 0.0 0.0 0 1 35 36 0.96093750 -0.55479752 3.45050000 0.0 0.0 0 1 36 37 1.15312500 -0.66575703 3.56700000 0.0 0.0 0 1 37 38 0.76875000 -0.44383802 3.68350000 0.0 0.0 0 1 38 39 0.96093750 -0.55479752 3.73400000 0.0 0.0 0 1 39 40 1.15312500 -0.66575703 3.86700000 0.0 0.0 0 1 40 41 0.76875000 -0.44383802 4.00000000 0.0 0.0 0 1 41 42 0.96093750 -0.55479752 4.05050000 0.0 0.0 0 1 42 43 1.15312500 -0.66575703 4.16700000 0.0 0.0 0 1 43 44 1.34531250 -0.77671653 4.28350000 0.0 0.0 0 1 44 45 0.96093750 -0.55479752 4.36700000 0.0 0.0 0 1 45 46 1.15312500 -0.66575703 4.45050000 0.0 0.0 0 1 46 47 1.34531250 -0.77671653 4.56700000 0.0 0.0 0 1 47 48 0.96093750 -0.55479752 4.68350000 0.0 0.0 0 1 48 49 1.15312500 -0.66575703 4.73400000 0.0 0.0 0 1 49 50 1.34531250 -0.77671653 4.86700000 0.0 0.0 0 1 50 51 0.96093750 -0.55479752 5.00000000 0.0 0.0 0 1 51 52 1.15312500 -0.66575703 5.05050000 0.0 0.0 0 1 52 53 1.34531250 -0.77671653 5.16700000 0.0 0.0 0 1 53 54 1.53750000 -0.88767604 5.28350000 0.0 0.0 0 1 54 55 1.15312500 -0.66575703 5.36700000 0.0 0.0 0 1 55 56 1.34531250 -0.77671653 5.45050000 0.0 0.0 0 1 56 57 1.53750000 -0.88767604 5.56700000 0.0 0.0 0 1 57 58 1.15312500 -0.66575703 5.68350000 0.0 0.0 0 1 58 59 1.34531250 -0.77671653 5.73400000 0.0 0.0 0 1 59 60 1.53750000 -0.88767604 5.86700000 0.0 0.0 0 1 60 61 1.15312500 -0.66575703 6.00000000 0.0 0.0 0 1 61 62 1.34531250 -0.77671653 6.05050000 0.0 0.0 0 1 62 63 1.53750000 -0.88767604 6.16700000 0.0 0.0 0 1 63 64 1.72968750 -0.99863554 6.28350000 0.0 0.0 0 1 64 65 1.34531250 -0.77671653 6.36700000 0.0 0.0 0 1 65 66 1.53750000 -0.88767604 6.45050000 0.0 0.0 0 1 66 67 1.72968750 -0.99863554 6.56700000 0.0 0.0 0 1 67 68 1.34531250 -0.77671653 6.68350000 0.0 0.0 0 1 68 69 1.53750000 -0.88767604 6.73400000 0.0 0.0 0 1 69 70 1.72968750 -0.99863554 6.86700000 0.0 0.0 0 1 70 71 1.34531250 -0.77671653 7.00000000 0.0 0.0 0 1 71 72 1.53750000 -0.88767604 7.05050000 0.0 0.0 0 1 72 73 1.72968750 -0.99863554 7.16700000 0.0 0.0 0 1 73 74 1.92187500 -1.10959505 7.28350000 0.0 0.0 0 1 74 75 1.53750000 -0.88767604 7.36700000 0.0 0.0 0 1 75 76 1.72968750 -0.99863554 7.45050000 0.0 0.0 0 1 76 77 1.92187500 -1.10959505 7.56700000 0.0 0.0 0 1 77 78 1.53750000 -0.88767604 7.68350000 0.0 0.0 0 1 78 79 1.72968750 -0.99863554 7.73400000 0.0 0.0 0 1 79 80 1.92187500 -1.10959505 7.86700000 0.0 0.0 0 1 80 Applying Lloyds formula, LLY= 1 ATOMINFOC or ATOMINFO: NATYP 80 Z lmx KFG cls pot ntc MTFAC irns SITE CONC ---+--------------------------------------------------------------------------- 0. 1 3300 1 1 1 1.0000 235 1 1.00000 0. 1 3300 2 1 2 1.0000 248 2 1.00000 0. 1 3300 3 2 3 1.0000 216 3 1.00000 0. 1 3300 4 3 4 1.0000 205 4 1.00000 0. 1 3300 5 3 5 1.0000 199 5 1.00000 0. 1 3300 6 3 6 1.0000 205 6 1.00000 0. 1 3300 7 2 7 1.0000 216 7 1.00000 0. 1 3300 8 1 8 1.0000 248 8 1.00000 0. 1 3300 9 1 9 1.0000 235 9 1.00000 0. 1 3300 10 4 10 1.0000 199 10 1.00000 52. 1 3300 1 1 1 1.0000 235 11 1.00000 0. 1 3300 2 1 2 1.0000 248 12 1.00000 51. 1 3300 3 2 3 1.0000 216 13 1.00000 0. 1 3300 4 3 4 1.0000 205 14 1.00000 52. 1 3300 5 3 5 1.0000 199 15 1.00000 0. 1 3300 6 3 6 1.0000 205 16 1.00000 51. 1 3300 7 2 7 1.0000 216 17 1.00000 0. 1 3300 8 1 8 1.0000 248 18 1.00000 52. 1 3300 9 1 9 1.0000 235 19 1.00000 0. 1 3300 10 4 10 1.0000 199 20 1.00000 52. 1 3300 1 1 1 1.0000 235 21 1.00000 0. 1 3300 2 1 2 1.0000 248 22 1.00000 51. 1 3300 3 2 3 1.0000 216 23 1.00000 0. 1 3300 4 3 4 1.0000 205 24 1.00000 52. 1 3300 5 3 5 1.0000 199 25 1.00000 0. 1 3300 6 3 6 1.0000 205 26 1.00000 51. 1 3300 7 2 7 1.0000 216 27 1.00000 0. 1 3300 8 1 8 1.0000 248 28 1.00000 52. 1 3300 9 1 9 1.0000 235 29 1.00000 0. 1 3300 10 4 10 1.0000 199 30 1.00000 52. 1 3300 1 1 1 1.0000 235 31 1.00000 0. 1 3300 2 1 2 1.0000 248 32 1.00000 51. 1 3300 3 2 3 1.0000 216 33 1.00000 0. 1 3300 4 3 4 1.0000 205 34 1.00000 52. 1 3300 5 3 5 1.0000 199 35 1.00000 0. 1 3300 6 3 6 1.0000 205 36 1.00000 51. 1 3300 7 2 7 1.0000 216 37 1.00000 0. 1 3300 8 1 8 1.0000 248 38 1.00000 52. 1 3300 9 1 9 1.0000 235 39 1.00000 0. 1 3300 10 4 10 1.0000 199 40 1.00000 52. 1 3300 1 1 1 1.0000 235 41 1.00000 0. 1 3300 2 1 2 1.0000 248 42 1.00000 51. 1 3300 3 2 3 1.0000 216 43 1.00000 0. 1 3300 4 3 4 1.0000 205 44 1.00000 52. 1 3300 5 3 5 1.0000 199 45 1.00000 0. 1 3300 6 3 6 1.0000 205 46 1.00000 51. 1 3300 7 2 7 1.0000 216 47 1.00000 0. 1 3300 8 1 8 1.0000 248 48 1.00000 52. 1 3300 9 1 9 1.0000 235 49 1.00000 0. 1 3300 10 4 10 1.0000 199 50 1.00000 52. 1 3300 1 1 1 1.0000 235 51 1.00000 0. 1 3300 2 1 2 1.0000 248 52 1.00000 51. 1 3300 3 2 3 1.0000 216 53 1.00000 0. 1 3300 4 3 4 1.0000 205 54 1.00000 52. 1 3300 5 3 5 1.0000 199 55 1.00000 0. 1 3300 6 3 6 1.0000 205 56 1.00000 51. 1 3300 7 2 7 1.0000 216 57 1.00000 0. 1 3300 8 1 8 1.0000 248 58 1.00000 52. 1 3300 9 1 9 1.0000 235 59 1.00000 0. 1 3300 10 4 10 1.0000 199 60 1.00000 52. 1 3300 1 1 1 1.0000 235 61 1.00000 0. 1 3300 2 1 2 1.0000 248 62 1.00000 51. 1 3300 3 2 3 1.0000 216 63 1.00000 0. 1 3300 4 3 4 1.0000 205 64 1.00000 52. 1 3300 5 3 5 1.0000 199 65 1.00000 0. 1 3300 6 3 6 1.0000 205 66 1.00000 51. 1 3300 7 2 7 1.0000 216 67 1.00000 0. 1 3300 8 1 8 1.0000 248 68 1.00000 52. 1 3300 9 1 9 1.0000 235 69 1.00000 0. 1 3300 10 4 10 1.0000 199 70 1.00000 0. 1 3300 1 1 1 1.0000 235 71 1.00000 0. 1 3300 2 1 2 1.0000 248 72 1.00000 0. 1 3300 3 2 3 1.0000 216 73 1.00000 0. 1 3300 4 3 4 1.0000 205 74 1.00000 0. 1 3300 5 3 5 1.0000 199 75 1.00000 0. 1 3300 6 3 6 1.0000 205 76 1.00000 0. 1 3300 7 2 7 1.0000 216 77 1.00000 0. 1 3300 8 1 8 1.0000 248 78 1.00000 0. 1 3300 9 1 9 1.0000 235 79 1.00000 0. 1 3300 10 4 10 1.0000 199 80 1.00000 ---+---+-------+---+---+---+-------+---+--------------------------------------- ---+--------------------------------------------------------------------------- NSTEPS 500 ---+--------------------------------------------------------------------------- I12="4Ryshift " I13="potential " I40="madelung " I19="shapefun " I25="scoef " lmax 3 ---+--------------------------------------------------------------------------- EMIN EMAX TK -1.200000 1.200000 473.000000 -----------+-----------+-----------+------------------------------------------- NPOL NPNT1 NPNT2 NPNT3 7 7 40 6 ------+------+------+------+--------------------------------------------------- ------+------+------+---------------------------------------------------------- IFILE IPE ISHIFT ESHIFT 13 1 0 0.000000 ------+------+------+-----------+---------------------------------------------- KSHAPE IRM INS ICST INSREF 2 900 1 2 0 ------+------+------+------+------+-------------------------------------------- KCOR KVREL KWS KHYP KHFIELD KXC 2 1 2 0 0 2 ------+------+------+------+------+------+------------------------------------- KTE KPRE KEFG KVMAD 1 1 0 0 ------+------+------+------+------+-------------------------------------------- IMIX IGF ICC 5 0 0 ------+------+------+------+--------------------------------------------------- ITDBRY 30 ------+------------------------------------------------------------------------ STRMIX FCM QBOUND 0.020000 20.000000 0.000000 -----------+-----------+-----------+------------------------------------------- BRYMIX 0.020000 -----------+------------------------------------------------------------------- external magnetic hfield : 0.0000 VCONST : 0.000000 mixing factor used : 0.020000 convergence quality required : 1.00D-07 make use of CPA algorithm : NO check of dimension-data consistency ----------------------------------- lmax : ( 3, 3) natyp : ( 80, 80) irm : ( 900, 900) nspin : ( 2, 2) full potential calculation - cut off of non spherical potential > representive atom no. 1 irns : 235 irnsd : 890 representive atom no. 2 irns : 248 irnsd : 890 representive atom no. 3 irns : 216 irnsd : 890 representive atom no. 4 irns : 205 irnsd : 890 representive atom no. 5 irns : 199 irnsd : 890 representive atom no. 6 irns : 205 irnsd : 890 representive atom no. 7 irns : 216 irnsd : 890 representive atom no. 8 irns : 248 irnsd : 890 representive atom no. 9 irns : 235 irnsd : 890 representive atom no. 10 irns : 199 irnsd : 890 representive atom no. 11 irns : 235 irnsd : 890 representive atom no. 12 irns : 248 irnsd : 890 representive atom no. 13 irns : 216 irnsd : 890 representive atom no. 14 irns : 205 irnsd : 890 representive atom no. 15 irns : 199 irnsd : 890 representive atom no. 16 irns : 205 irnsd : 890 representive atom no. 17 irns : 216 irnsd : 890 representive atom no. 18 irns : 248 irnsd : 890 representive atom no. 19 irns : 235 irnsd : 890 representive atom no. 20 irns : 199 irnsd : 890 representive atom no. 21 irns : 235 irnsd : 890 representive atom no. 22 irns : 248 irnsd : 890 representive atom no. 23 irns : 216 irnsd : 890 representive atom no. 24 irns : 205 irnsd : 890 representive atom no. 25 irns : 199 irnsd : 890 representive atom no. 26 irns : 205 irnsd : 890 representive atom no. 27 irns : 216 irnsd : 890 representive atom no. 28 irns : 248 irnsd : 890 representive atom no. 29 irns : 235 irnsd : 890 representive atom no. 30 irns : 199 irnsd : 890 representive atom no. 31 irns : 235 irnsd : 890 representive atom no. 32 irns : 248 irnsd : 890 representive atom no. 33 irns : 216 irnsd : 890 representive atom no. 34 irns : 205 irnsd : 890 representive atom no. 35 irns : 199 irnsd : 890 representive atom no. 36 irns : 205 irnsd : 890 representive atom no. 37 irns : 216 irnsd : 890 representive atom no. 38 irns : 248 irnsd : 890 representive atom no. 39 irns : 235 irnsd : 890 representive atom no. 40 irns : 199 irnsd : 890 representive atom no. 41 irns : 235 irnsd : 890 representive atom no. 42 irns : 248 irnsd : 890 representive atom no. 43 irns : 216 irnsd : 890 representive atom no. 44 irns : 205 irnsd : 890 representive atom no. 45 irns : 199 irnsd : 890 representive atom no. 46 irns : 205 irnsd : 890 representive atom no. 47 irns : 216 irnsd : 890 representive atom no. 48 irns : 248 irnsd : 890 representive atom no. 49 irns : 235 irnsd : 890 representive atom no. 50 irns : 199 irnsd : 890 representive atom no. 51 irns : 235 irnsd : 890 representive atom no. 52 irns : 248 irnsd : 890 representive atom no. 53 irns : 216 irnsd : 890 representive atom no. 54 irns : 205 irnsd : 890 representive atom no. 55 irns : 199 irnsd : 890 representive atom no. 56 irns : 205 irnsd : 890 representive atom no. 57 irns : 216 irnsd : 890 representive atom no. 58 irns : 248 irnsd : 890 representive atom no. 59 irns : 235 irnsd : 890 representive atom no. 60 irns : 199 irnsd : 890 representive atom no. 61 irns : 235 irnsd : 890 representive atom no. 62 irns : 248 irnsd : 890 representive atom no. 63 irns : 216 irnsd : 890 representive atom no. 64 irns : 205 irnsd : 890 representive atom no. 65 irns : 199 irnsd : 890 representive atom no. 66 irns : 205 irnsd : 890 representive atom no. 67 irns : 216 irnsd : 890 representive atom no. 68 irns : 248 irnsd : 890 representive atom no. 69 irns : 235 irnsd : 890 representive atom no. 70 irns : 199 irnsd : 890 representive atom no. 71 irns : 235 irnsd : 890 representive atom no. 72 irns : 248 irnsd : 890 representive atom no. 73 irns : 216 irnsd : 890 representive atom no. 74 irns : 205 irnsd : 890 representive atom no. 75 irns : 199 irnsd : 890 representive atom no. 76 irns : 205 irnsd : 890 representive atom no. 77 irns : 216 irnsd : 890 representive atom no. 78 irns : 248 irnsd : 890 representive atom no. 79 irns : 235 irnsd : 890 representive atom no. 80 irns : 199 irnsd : 890 spin polarized calculation s.r.a. calculation core relaxation nonsra exact cell treatment (shape correction) Vosko,Wilk,Nusair exchange-correlation potential non spherical input potential for cluster using 2-th. born approximation ******************************************************************************* IXIPOL 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ---+---+---+---+---+---+---+---+---+---+--------------------------------------- NAEZ NEMB 80 20 -------+-------+-------+------------------------------------------------------- NCLS NREF NINEQ 10 4 80 -------+-------+-------+------------------------------------------------------- ---+---+---+---+---+---+---+---+---+---+--------------------------------------- -0.19218750 0.11095950 -1.00000000 81 1 0.00000000 0.00000000 -0.94950000 82 1 0.19218750 -0.11095950 -0.83300000 83 2 0.38437500 -0.22191901 -0.71650000 84 3 0.00000000 0.00000000 -0.63300000 85 3 0.19218750 -0.11095950 -0.54950000 86 3 0.38437500 -0.22191901 -0.43300000 87 2 0.00000000 0.00000000 -0.31650000 88 1 0.19218750 -0.11095950 -0.26600000 89 1 0.38437500 -0.22191901 -0.13300000 90 4 1.53750000 -0.88767604 8.00000000 91 1 1.72968750 -0.99863554 8.05050000 92 1 1.92187500 -1.10959505 8.16700000 93 2 2.11406250 -1.22055455 8.28350000 94 3 1.72968750 -0.99863554 8.36700000 95 3 1.92187500 -1.10959505 8.45050000 96 3 2.11406250 -1.22055455 8.56700000 97 2 1.72968750 -0.99863554 8.68350000 98 1 1.92187500 -1.10959505 8.73400000 99 1 2.11406250 -1.22055455 8.86700000 100 4 -------+-------+-------+-------+-------+-------+-------+----------------------- ------------------------------------------------------------------------------- EXECUTION OPTIONS: xigid-ef//LLOYD //ewald2d //NEWSOSOL//DOS // //... //... ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- TEST OPTIONS: ie //RMESH //clusters// // // // // MPIenerg//fullBZ //DOS // // // // // ------------------------------------------------------------------------------- < MEMWFSAVE >, use default: 0 < UNITMEMWFSAVE >, use default: 2 (MB) (max memory= MEMWFSAVE*1024**UNITMEMWFSAVE) ------------------------------------------------------------------------------- KMROT 0 -------+-------+-------+------------------------------------------------------- >>>>>>>>> RINPUT13 EXITS NOW <<<<<<<<<< =============================================================================== LATTIX99: surface geometry mode =============================================================================== Lattice constants : ALAT = 20.15697305 2*PI/ALAT = 0.31171274 Direct lattice cell vectors : normalised (ALAT) a.u. ---------------------- ---------------------- a_1: 0.384375 0.000000 7.747836 0.000000 a_2: 0.192187 -0.332879 3.873918 -6.709823 ---------------------- ---------------------- Unit cell volume : V = 0.12795017 (ALAT**2) = 51.98661152 (a.u.**2) Reciprocal lattice cell vectors : normalised (2*PI/ALAT) 1/a.u. ---------------------- ---------------------- b_1: 2.601626 1.502049 0.810960 0.468208 b_2: 0.000000 -3.004099 0.000000 -0.936416 ---------------------- ---------------------- < RRGEN > : generation of real space mesh RR(NR) Radius R : 8.043598 (ALAT units) R**2 : 64.699474 (ALAT**2 units) mesh divisions : 12 12 vectors created : 625 =============================================================================== SCALEVEC: scale site coordinates bring all to CARTESIAN system =============================================================================== Site coordinates will not be scaled CARTESIAN coordinates ---> No transformation required --------------------------------------------- Positions of ALL generated sites in CARTESIAN coordinates (ALAT units) --------------------------------------------- IQ x y z IT **************** Left Host *************** 100 -1.345312 0.776717 -9.133000 10 99 -1.537500 0.887676 -9.266000 9 98 -1.729688 0.998636 -9.316500 8 97 -1.345312 0.776717 -9.433000 7 96 -1.537500 0.887676 -9.549500 6 95 -1.729688 0.998636 -9.633000 5 94 -1.345312 0.776717 -9.716500 4 93 -1.537500 0.887676 -9.833000 3 92 -1.729688 0.998636 -9.949500 2 91 -1.921875 1.109595 -10.000000 1 90 -1.153125 0.665757 -8.133000 10 89 -1.345313 0.776717 -8.266000 9 88 -1.537500 0.887676 -8.316500 8 87 -1.153125 0.665757 -8.433000 7 86 -1.345313 0.776717 -8.549500 6 85 -1.537500 0.887676 -8.633000 5 84 -1.153125 0.665757 -8.716500 4 83 -1.345313 0.776717 -8.833000 3 82 -1.537500 0.887676 -8.949500 2 81 -1.729688 0.998636 -9.000000 1 80 -0.960938 0.554798 -7.133000 10 79 -1.153125 0.665757 -7.266000 9 78 -1.345313 0.776717 -7.316500 8 77 -0.960938 0.554798 -7.433000 7 76 -1.153125 0.665757 -7.549500 6 75 -1.345313 0.776717 -7.633000 5 74 -0.960938 0.554798 -7.716500 4 73 -1.153125 0.665757 -7.833000 3 72 -1.345313 0.776717 -7.949500 2 71 -1.537500 0.887676 -8.000000 1 70 -0.768750 0.443838 -6.133000 10 69 -0.960938 0.554798 -6.266000 9 68 -1.153125 0.665757 -6.316500 8 67 -0.768750 0.443838 -6.433000 7 66 -0.960938 0.554798 -6.549500 6 65 -1.153125 0.665757 -6.633000 5 64 -0.768750 0.443838 -6.716500 4 63 -0.960938 0.554798 -6.833000 3 62 -1.153125 0.665757 -6.949500 2 61 -1.345313 0.776717 -7.000000 1 60 -0.576562 0.332879 -5.133000 10 59 -0.768750 0.443838 -5.266000 9 58 -0.960938 0.554798 -5.316500 8 57 -0.576562 0.332879 -5.433000 7 56 -0.768750 0.443838 -5.549500 6 55 -0.960937 0.554798 -5.633000 5 54 -0.576562 0.332879 -5.716500 4 53 -0.768750 0.443838 -5.833000 3 52 -0.960937 0.554798 -5.949500 2 51 -1.153125 0.665757 -6.000000 1 50 -0.384375 0.221919 -4.133000 10 49 -0.576563 0.332879 -4.266000 9 48 -0.768750 0.443838 -4.316500 8 47 -0.384375 0.221919 -4.433000 7 46 -0.576563 0.332879 -4.549500 6 45 -0.768750 0.443838 -4.633000 5 44 -0.384375 0.221919 -4.716500 4 43 -0.576563 0.332879 -4.833000 3 42 -0.768750 0.443838 -4.949500 2 41 -0.960938 0.554798 -5.000000 1 40 -0.192188 0.110960 -3.133000 10 39 -0.384375 0.221919 -3.266000 9 38 -0.576563 0.332879 -3.316500 8 37 -0.192188 0.110960 -3.433000 7 36 -0.384375 0.221919 -3.549500 6 35 -0.576562 0.332879 -3.633000 5 34 -0.192188 0.110960 -3.716500 4 33 -0.384375 0.221919 -3.833000 3 32 -0.576562 0.332879 -3.949500 2 31 -0.768750 0.443838 -4.000000 1 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Touching RMT of site: 7 : 0.125319878881196 clsgen_tb: cluster size of site: 8 : 89 clsgen_tb: Touching RMT of site: 8 : 0.113796191754436 clsgen_tb: cluster size of site: 9 : 92 clsgen_tb: Touching RMT of site: 9 : 0.113796191754437 clsgen_tb: cluster size of site: 10 : 89 clsgen_tb: Touching RMT of site: 10 : 0.129360966070904 clsgen_tb: cluster size of site: 11 : 92 clsgen_tb: Touching RMT of site: 11 : 0.113796191754436 clsgen_tb: cluster size of site: 12 : 89 clsgen_tb: Touching RMT of site: 12 : 0.113796191754437 clsgen_tb: cluster size of site: 13 : 89 clsgen_tb: Touching RMT of site: 13 : 0.125319883728850 clsgen_tb: cluster size of site: 14 : 92 clsgen_tb: Touching RMT of site: 14 : 0.118554089101969 clsgen_tb: cluster size of site: 15 : 89 clsgen_tb: Touching RMT of site: 15 : 0.118554089101969 clsgen_tb: cluster size of site: 16 : 92 clsgen_tb: Touching RMT of site: 16 : 0.118554094226275 clsgen_tb: cluster size of site: 17 : 89 clsgen_tb: Touching RMT of site: 17 : 0.125319878881196 clsgen_tb: cluster size of site: 18 : 89 clsgen_tb: Touching RMT of site: 18 : 0.113796191754436 clsgen_tb: cluster size of site: 19 : 92 clsgen_tb: Touching RMT of site: 19 : 0.113796191754437 clsgen_tb: cluster size of site: 20 : 89 clsgen_tb: Touching RMT of site: 20 : 0.129360966070904 clsgen_tb: cluster size of site: 21 : 92 clsgen_tb: Touching RMT of site: 21 : 0.113796191754436 clsgen_tb: cluster size of site: 22 : 89 clsgen_tb: Touching RMT of site: 22 : 0.113796191754437 clsgen_tb: cluster size of site: 23 : 89 clsgen_tb: Touching RMT of site: 23 : 0.125319883728850 clsgen_tb: cluster size of site: 24 : 92 clsgen_tb: Touching RMT of site: 24 : 0.118554089101969 clsgen_tb: cluster size of site: 25 : 89 clsgen_tb: Touching RMT of site: 25 : 0.118554089101969 clsgen_tb: cluster size of site: 26 : 92 clsgen_tb: Touching RMT of site: 26 : 0.118554094226276 clsgen_tb: cluster size of site: 27 : 89 clsgen_tb: Touching RMT of site: 27 : 0.125319878881196 clsgen_tb: cluster size of site: 28 : 89 clsgen_tb: Touching RMT of site: 28 : 0.113796191754437 clsgen_tb: cluster size of site: 29 : 92 clsgen_tb: Touching RMT of site: 29 : 0.113796191754437 clsgen_tb: cluster size of site: 30 : 89 clsgen_tb: Touching RMT of site: 30 : 0.129360966070904 clsgen_tb: cluster size of site: 31 : 92 clsgen_tb: Touching RMT of site: 31 : 0.113796191754437 clsgen_tb: cluster size of site: 32 : 89 clsgen_tb: Touching RMT of site: 32 : 0.113796191754437 clsgen_tb: cluster size of site: 33 : 89 clsgen_tb: Touching RMT of site: 33 : 0.125319883728850 clsgen_tb: cluster size of site: 34 : 92 clsgen_tb: Touching RMT of site: 34 : 0.118554089101969 clsgen_tb: cluster size of site: 35 : 89 clsgen_tb: Touching RMT of site: 35 : 0.118554089101969 clsgen_tb: cluster size of site: 36 : 92 clsgen_tb: Touching RMT of site: 36 : 0.118554094226275 clsgen_tb: cluster size of site: 37 : 89 clsgen_tb: Touching RMT of site: 37 : 0.125319878881196 clsgen_tb: cluster size of site: 38 : 89 clsgen_tb: Touching RMT of site: 38 : 0.113796191754436 clsgen_tb: cluster size of site: 39 : 92 clsgen_tb: Touching RMT of site: 39 : 0.113796191754437 clsgen_tb: cluster size of site: 40 : 89 clsgen_tb: Touching RMT of site: 40 : 0.129360966070904 clsgen_tb: cluster size of site: 41 : 92 clsgen_tb: Touching RMT of site: 41 : 0.113796191754436 clsgen_tb: cluster size of site: 42 : 89 clsgen_tb: Touching RMT of site: 42 : 0.113796191754437 clsgen_tb: cluster size of site: 43 : 89 clsgen_tb: Touching RMT of site: 43 : 0.125319883728850 clsgen_tb: cluster size of site: 44 : 92 clsgen_tb: Touching RMT of site: 44 : 0.118554089101969 clsgen_tb: cluster size of site: 45 : 89 clsgen_tb: Touching RMT of site: 45 : 0.118554089101969 clsgen_tb: cluster size of site: 46 : 92 clsgen_tb: Touching RMT of site: 46 : 0.118554094226275 clsgen_tb: cluster size of site: 47 : 89 clsgen_tb: Touching RMT of site: 47 : 0.125319878881196 clsgen_tb: cluster size of site: 48 : 89 clsgen_tb: Touching RMT of site: 48 : 0.113796191754436 clsgen_tb: cluster size of site: 49 : 92 clsgen_tb: Touching RMT of site: 49 : 0.113796191754437 clsgen_tb: cluster size of site: 50 : 89 clsgen_tb: Touching RMT of site: 50 : 0.129360966070904 clsgen_tb: cluster size of site: 51 : 92 clsgen_tb: Touching RMT of site: 51 : 0.113796191754437 clsgen_tb: cluster size of site: 52 : 89 clsgen_tb: Touching RMT of site: 52 : 0.113796191754437 clsgen_tb: cluster size of site: 53 : 89 clsgen_tb: Touching RMT of site: 53 : 0.125319883728850 clsgen_tb: cluster size of site: 54 : 92 clsgen_tb: Touching RMT of site: 54 : 0.118554089101969 clsgen_tb: cluster size of site: 55 : 89 clsgen_tb: Touching RMT of site: 55 : 0.118554089101969 clsgen_tb: cluster size of site: 56 : 92 clsgen_tb: Touching RMT of site: 56 : 0.118554094226275 clsgen_tb: cluster size of site: 57 : 89 clsgen_tb: Touching RMT of site: 57 : 0.125319878881196 clsgen_tb: cluster size of site: 58 : 89 clsgen_tb: Touching RMT of site: 58 : 0.113796191754436 clsgen_tb: cluster size of site: 59 : 92 clsgen_tb: Touching RMT of site: 59 : 0.113796191754437 clsgen_tb: cluster size of site: 60 : 89 clsgen_tb: Touching RMT of site: 60 : 0.129360966070904 clsgen_tb: cluster size of site: 61 : 92 clsgen_tb: Touching RMT of site: 61 : 0.113796191754436 clsgen_tb: cluster size of site: 62 : 89 clsgen_tb: Touching RMT of site: 62 : 0.113796191754437 clsgen_tb: cluster size of site: 63 : 89 clsgen_tb: Touching RMT of site: 63 : 0.125319883728850 clsgen_tb: cluster size of site: 64 : 92 clsgen_tb: Touching RMT of site: 64 : 0.118554089101969 clsgen_tb: cluster size of site: 65 : 89 clsgen_tb: Touching RMT of site: 65 : 0.118554089101969 clsgen_tb: cluster size of site: 66 : 92 clsgen_tb: Touching RMT of site: 66 : 0.118554094226275 clsgen_tb: cluster size of site: 67 : 89 clsgen_tb: Touching RMT of site: 67 : 0.125319878881196 clsgen_tb: cluster size of site: 68 : 89 clsgen_tb: Touching RMT of site: 68 : 0.113796191754436 clsgen_tb: cluster size of site: 69 : 92 clsgen_tb: Touching RMT of site: 69 : 0.113796191754437 clsgen_tb: cluster size of site: 70 : 89 clsgen_tb: Touching RMT of site: 70 : 0.129360966070904 clsgen_tb: cluster size of site: 71 : 92 clsgen_tb: Touching RMT of site: 71 : 0.113796191754436 clsgen_tb: cluster size of site: 72 : 89 clsgen_tb: Touching RMT of site: 72 : 0.113796191754437 clsgen_tb: cluster size of site: 73 : 89 clsgen_tb: Touching RMT of site: 73 : 0.125319883728850 clsgen_tb: cluster size of site: 74 : 92 clsgen_tb: Touching RMT of site: 74 : 0.118554089101969 clsgen_tb: cluster size of site: 75 : 89 clsgen_tb: Touching RMT of site: 75 : 0.118554089101969 clsgen_tb: cluster size of site: 76 : 92 clsgen_tb: Touching RMT of site: 76 : 0.118554094226275 clsgen_tb: cluster size of site: 77 : 89 clsgen_tb: Touching RMT of site: 77 : 0.125319878881196 clsgen_tb: cluster size of site: 78 : 89 clsgen_tb: Touching RMT of site: 78 : 0.113796191754436 clsgen_tb: cluster size of site: 79 : 92 clsgen_tb: Touching RMT of site: 79 : 0.113796191754437 clsgen_tb: cluster size of site: 80 : 89 clsgen_tb: Touching RMT of site: 80 : 0.129360966070904 clsgen_tb: cluster size of site: 81 : 92 clsgen_tb: Touching RMT of site: 81 : 0.113796191754436 clsgen_tb: cluster size of site: 82 : 89 clsgen_tb: Touching RMT of site: 82 : 0.113796191754437 clsgen_tb: cluster size of site: 83 : 89 clsgen_tb: Touching RMT of site: 83 : 0.125319883728850 clsgen_tb: cluster size of site: 84 : 92 clsgen_tb: Touching RMT of site: 84 : 0.118554089101969 clsgen_tb: cluster size of site: 85 : 89 clsgen_tb: Touching RMT of site: 85 : 0.118554089101969 clsgen_tb: cluster size of site: 86 : 92 clsgen_tb: Touching RMT of site: 86 : 0.118554094226275 clsgen_tb: cluster size of site: 87 : 89 clsgen_tb: Touching RMT of site: 87 : 0.125319878881196 clsgen_tb: cluster size of site: 88 : 89 clsgen_tb: Touching RMT of site: 88 : 0.113796191754436 clsgen_tb: cluster size of site: 89 : 92 clsgen_tb: Touching RMT of site: 89 : 0.113796191754437 clsgen_tb: cluster size of site: 90 : 89 clsgen_tb: Touching RMT of site: 90 : 0.129360966070904 clsgen_tb: cluster size of site: 91 : 92 clsgen_tb: Touching RMT of site: 91 : 0.113796191754436 clsgen_tb: cluster size of site: 92 : 89 clsgen_tb: Touching RMT of site: 92 : 0.113796191754437 clsgen_tb: cluster size of site: 93 : 89 clsgen_tb: Touching RMT of site: 93 : 0.125319883728850 clsgen_tb: cluster size of site: 94 : 92 clsgen_tb: Touching RMT of site: 94 : 0.118554089101970 clsgen_tb: cluster size of site: 95 : 89 clsgen_tb: Touching RMT of site: 95 : 0.118554089101970 clsgen_tb: cluster size of site: 96 : 92 clsgen_tb: Touching RMT of site: 96 : 0.118554094226275 clsgen_tb: cluster size of site: 97 : 89 clsgen_tb: Touching RMT of site: 97 : 0.125319878881196 clsgen_tb: cluster size of site: 98 : 89 clsgen_tb: Touching RMT of site: 98 : 0.113796191754436 clsgen_tb: cluster size of site: 99 : 92 clsgen_tb: Touching RMT of site: 99 : 0.113796191754437 clsgen_tb: cluster size of site: 100 : 89 clsgen_tb: Touching RMT of site: 100 : 0.129360966070904 Clusters from clsgen_tb: CLSGEN_TB: Atom 1 Refpot 1 Rmtref 2.2671000 Vref 8.0000000 TB-cluster 1 Sites 92 CLSGEN_TB: Atom 2 Refpot 1 Rmtref 2.2671000 Vref 8.0000000 TB-cluster 2 Sites 89 CLSGEN_TB: Atom 3 Refpot 2 Rmtref 2.4948000 Vref 8.0000000 TB-cluster 3 Sites 89 CLSGEN_TB: Atom 4 Refpot 3 Rmtref 2.3562000 Vref 8.0000000 TB-cluster 4 Sites 92 CLSGEN_TB: Atom 5 Refpot 3 Rmtref 2.3562000 Vref 8.0000000 TB-cluster 5 Sites 89 CLSGEN_TB: Atom 6 Refpot 3 Rmtref 2.3562000 Vref 8.0000000 TB-cluster 6 Sites 92 CLSGEN_TB: Atom 7 Refpot 2 Rmtref 2.4948000 Vref 8.0000000 TB-cluster 7 Sites 89 CLSGEN_TB: Atom 8 Refpot 1 Rmtref 2.2671000 Vref 8.0000000 TB-cluster 8 Sites 89 CLSGEN_TB: Atom 9 Refpot 1 Rmtref 2.2671000 Vref 8.0000000 TB-cluster 9 Sites 92 CLSGEN_TB: Atom 10 Refpot 4 Rmtref 2.5740000 Vref 8.0000000 TB-cluster 10 Sites 89 CLSGEN_TB: Atom 11 Refpot 1 Rmtref 2.2671000 Vref 8.0000000 TB-cluster 1 Sites 92 CLSGEN_TB: Atom 12 Refpot 1 Rmtref 2.2671000 Vref 8.0000000 TB-cluster 2 Sites 89 CLSGEN_TB: Atom 13 Refpot 2 Rmtref 2.4948000 Vref 8.0000000 TB-cluster 3 Sites 89 CLSGEN_TB: Atom 14 Refpot 3 Rmtref 2.3562000 Vref 8.0000000 TB-cluster 4 Sites 92 CLSGEN_TB: Atom 15 Refpot 3 Rmtref 2.3562000 Vref 8.0000000 TB-cluster 5 Sites 89 CLSGEN_TB: Atom 16 Refpot 3 Rmtref 2.3562000 Vref 8.0000000 TB-cluster 6 Sites 92 CLSGEN_TB: Atom 17 Refpot 2 Rmtref 2.4948000 Vref 8.0000000 TB-cluster 7 Sites 89 CLSGEN_TB: Atom 18 Refpot 1 Rmtref 2.2671000 Vref 8.0000000 TB-cluster 8 Sites 89 CLSGEN_TB: Atom 19 Refpot 1 Rmtref 2.2671000 Vref 8.0000000 TB-cluster 9 Sites 92 CLSGEN_TB: Atom 20 Refpot 4 Rmtref 2.5740000 Vref 8.0000000 TB-cluster 10 Sites 89 CLSGEN_TB: Atom 21 Refpot 1 Rmtref 2.2671000 Vref 8.0000000 TB-cluster 1 Sites 92 CLSGEN_TB: Atom 22 Refpot 1 Rmtref 2.2671000 Vref 8.0000000 TB-cluster 2 Sites 89 CLSGEN_TB: Atom 23 Refpot 2 Rmtref 2.4948000 Vref 8.0000000 TB-cluster 3 Sites 89 CLSGEN_TB: Atom 24 Refpot 3 Rmtref 2.3562000 Vref 8.0000000 TB-cluster 4 Sites 92 CLSGEN_TB: Atom 25 Refpot 3 Rmtref 2.3562000 Vref 8.0000000 TB-cluster 5 Sites 89 CLSGEN_TB: Atom 26 Refpot 3 Rmtref 2.3562000 Vref 8.0000000 TB-cluster 6 Sites 92 CLSGEN_TB: Atom 27 Refpot 2 Rmtref 2.4948000 Vref 8.0000000 TB-cluster 7 Sites 89 CLSGEN_TB: Atom 28 Refpot 1 Rmtref 2.2671000 Vref 8.0000000 TB-cluster 8 Sites 89 CLSGEN_TB: Atom 29 Refpot 1 Rmtref 2.2671000 Vref 8.0000000 TB-cluster 9 Sites 92 CLSGEN_TB: Atom 30 Refpot 4 Rmtref 2.5740000 Vref 8.0000000 TB-cluster 10 Sites 89 CLSGEN_TB: Atom 31 Refpot 1 Rmtref 2.2671000 Vref 8.0000000 TB-cluster 1 Sites 92 CLSGEN_TB: Atom 32 Refpot 1 Rmtref 2.2671000 Vref 8.0000000 TB-cluster 2 Sites 89 CLSGEN_TB: Atom 33 Refpot 2 Rmtref 2.4948000 Vref 8.0000000 TB-cluster 3 Sites 89 CLSGEN_TB: Atom 34 Refpot 3 Rmtref 2.3562000 Vref 8.0000000 TB-cluster 4 Sites 92 CLSGEN_TB: Atom 35 Refpot 3 Rmtref 2.3562000 Vref 8.0000000 TB-cluster 5 Sites 89 CLSGEN_TB: Atom 36 Refpot 3 Rmtref 2.3562000 Vref 8.0000000 TB-cluster 6 Sites 92 CLSGEN_TB: Atom 37 Refpot 2 Rmtref 2.4948000 Vref 8.0000000 TB-cluster 7 Sites 89 CLSGEN_TB: Atom 38 Refpot 1 Rmtref 2.2671000 Vref 8.0000000 TB-cluster 8 Sites 89 CLSGEN_TB: Atom 39 Refpot 1 Rmtref 2.2671000 Vref 8.0000000 TB-cluster 9 Sites 92 CLSGEN_TB: Atom 40 Refpot 4 Rmtref 2.5740000 Vref 8.0000000 TB-cluster 10 Sites 89 CLSGEN_TB: Atom 41 Refpot 1 Rmtref 2.2671000 Vref 8.0000000 TB-cluster 1 Sites 92 CLSGEN_TB: Atom 42 Refpot 1 Rmtref 2.2671000 Vref 8.0000000 TB-cluster 2 Sites 89 CLSGEN_TB: Atom 43 Refpot 2 Rmtref 2.4948000 Vref 8.0000000 TB-cluster 3 Sites 89 CLSGEN_TB: Atom 44 Refpot 3 Rmtref 2.3562000 Vref 8.0000000 TB-cluster 4 Sites 92 CLSGEN_TB: Atom 45 Refpot 3 Rmtref 2.3562000 Vref 8.0000000 TB-cluster 5 Sites 89 CLSGEN_TB: Atom 46 Refpot 3 Rmtref 2.3562000 Vref 8.0000000 TB-cluster 6 Sites 92 CLSGEN_TB: Atom 47 Refpot 2 Rmtref 2.4948000 Vref 8.0000000 TB-cluster 7 Sites 89 CLSGEN_TB: Atom 48 Refpot 1 Rmtref 2.2671000 Vref 8.0000000 TB-cluster 8 Sites 89 CLSGEN_TB: Atom 49 Refpot 1 Rmtref 2.2671000 Vref 8.0000000 TB-cluster 9 Sites 92 CLSGEN_TB: Atom 50 Refpot 4 Rmtref 2.5740000 Vref 8.0000000 TB-cluster 10 Sites 89 CLSGEN_TB: Atom 51 Refpot 1 Rmtref 2.2671000 Vref 8.0000000 TB-cluster 1 Sites 92 CLSGEN_TB: Atom 52 Refpot 1 Rmtref 2.2671000 Vref 8.0000000 TB-cluster 2 Sites 89 CLSGEN_TB: Atom 53 Refpot 2 Rmtref 2.4948000 Vref 8.0000000 TB-cluster 3 Sites 89 CLSGEN_TB: Atom 54 Refpot 3 Rmtref 2.3562000 Vref 8.0000000 TB-cluster 4 Sites 92 CLSGEN_TB: Atom 55 Refpot 3 Rmtref 2.3562000 Vref 8.0000000 TB-cluster 5 Sites 89 CLSGEN_TB: Atom 56 Refpot 3 Rmtref 2.3562000 Vref 8.0000000 TB-cluster 6 Sites 92 CLSGEN_TB: Atom 57 Refpot 2 Rmtref 2.4948000 Vref 8.0000000 TB-cluster 7 Sites 89 CLSGEN_TB: Atom 58 Refpot 1 Rmtref 2.2671000 Vref 8.0000000 TB-cluster 8 Sites 89 CLSGEN_TB: Atom 59 Refpot 1 Rmtref 2.2671000 Vref 8.0000000 TB-cluster 9 Sites 92 CLSGEN_TB: Atom 60 Refpot 4 Rmtref 2.5740000 Vref 8.0000000 TB-cluster 10 Sites 89 CLSGEN_TB: Atom 61 Refpot 1 Rmtref 2.2671000 Vref 8.0000000 TB-cluster 1 Sites 92 CLSGEN_TB: Atom 62 Refpot 1 Rmtref 2.2671000 Vref 8.0000000 TB-cluster 2 Sites 89 CLSGEN_TB: Atom 63 Refpot 2 Rmtref 2.4948000 Vref 8.0000000 TB-cluster 3 Sites 89 CLSGEN_TB: Atom 64 Refpot 3 Rmtref 2.3562000 Vref 8.0000000 TB-cluster 4 Sites 92 CLSGEN_TB: Atom 65 Refpot 3 Rmtref 2.3562000 Vref 8.0000000 TB-cluster 5 Sites 89 CLSGEN_TB: Atom 66 Refpot 3 Rmtref 2.3562000 Vref 8.0000000 TB-cluster 6 Sites 92 CLSGEN_TB: Atom 67 Refpot 2 Rmtref 2.4948000 Vref 8.0000000 TB-cluster 7 Sites 89 CLSGEN_TB: Atom 68 Refpot 1 Rmtref 2.2671000 Vref 8.0000000 TB-cluster 8 Sites 89 CLSGEN_TB: Atom 69 Refpot 1 Rmtref 2.2671000 Vref 8.0000000 TB-cluster 9 Sites 92 CLSGEN_TB: Atom 70 Refpot 4 Rmtref 2.5740000 Vref 8.0000000 TB-cluster 10 Sites 89 CLSGEN_TB: Atom 71 Refpot 1 Rmtref 2.2671000 Vref 8.0000000 TB-cluster 1 Sites 92 CLSGEN_TB: Atom 72 Refpot 1 Rmtref 2.2671000 Vref 8.0000000 TB-cluster 2 Sites 89 CLSGEN_TB: Atom 73 Refpot 2 Rmtref 2.4948000 Vref 8.0000000 TB-cluster 3 Sites 89 CLSGEN_TB: Atom 74 Refpot 3 Rmtref 2.3562000 Vref 8.0000000 TB-cluster 4 Sites 92 CLSGEN_TB: Atom 75 Refpot 3 Rmtref 2.3562000 Vref 8.0000000 TB-cluster 5 Sites 89 CLSGEN_TB: Atom 76 Refpot 3 Rmtref 2.3562000 Vref 8.0000000 TB-cluster 6 Sites 92 CLSGEN_TB: Atom 77 Refpot 2 Rmtref 2.4948000 Vref 8.0000000 TB-cluster 7 Sites 89 CLSGEN_TB: Atom 78 Refpot 1 Rmtref 2.2671000 Vref 8.0000000 TB-cluster 8 Sites 89 CLSGEN_TB: Atom 79 Refpot 1 Rmtref 2.2671000 Vref 8.0000000 TB-cluster 9 Sites 92 CLSGEN_TB: Atom 80 Refpot 4 Rmtref 2.5740000 Vref 8.0000000 TB-cluster 10 Sites 89 Clusters from clsgen_tb in outer region, left: CLSGEN_TB: Atom 81 Refpot 1 Rmtref 2.2671000 Vref 8.0000000 TB-cluster 1 Sites 92 CLSGEN_TB: Atom 82 Refpot 1 Rmtref 2.2671000 Vref 8.0000000 TB-cluster 2 Sites 89 CLSGEN_TB: Atom 83 Refpot 2 Rmtref 2.4948000 Vref 8.0000000 TB-cluster 3 Sites 89 CLSGEN_TB: Atom 84 Refpot 3 Rmtref 2.3562000 Vref 8.0000000 TB-cluster 4 Sites 92 CLSGEN_TB: Atom 85 Refpot 3 Rmtref 2.3562000 Vref 8.0000000 TB-cluster 5 Sites 89 CLSGEN_TB: Atom 86 Refpot 3 Rmtref 2.3562000 Vref 8.0000000 TB-cluster 6 Sites 92 CLSGEN_TB: Atom 87 Refpot 2 Rmtref 2.4948000 Vref 8.0000000 TB-cluster 7 Sites 89 CLSGEN_TB: Atom 88 Refpot 1 Rmtref 2.2671000 Vref 8.0000000 TB-cluster 8 Sites 89 CLSGEN_TB: Atom 89 Refpot 1 Rmtref 2.2671000 Vref 8.0000000 TB-cluster 9 Sites 92 CLSGEN_TB: Atom 90 Refpot 4 Rmtref 2.5740000 Vref 8.0000000 TB-cluster 10 Sites 89 Clusters from clsgen_tb in outer region, right: CLSGEN_TB: Atom 91 Refpot 1 Rmtref 2.2671000 Vref 8.0000000 TB-cluster 1 Sites 92 CLSGEN_TB: Atom 92 Refpot 1 Rmtref 2.2671000 Vref 8.0000000 TB-cluster 2 Sites 89 CLSGEN_TB: Atom 93 Refpot 2 Rmtref 2.4948000 Vref 8.0000000 TB-cluster 3 Sites 89 CLSGEN_TB: Atom 94 Refpot 3 Rmtref 2.3562000 Vref 8.0000000 TB-cluster 4 Sites 92 CLSGEN_TB: Atom 95 Refpot 3 Rmtref 2.3562000 Vref 8.0000000 TB-cluster 5 Sites 89 CLSGEN_TB: Atom 96 Refpot 3 Rmtref 2.3562000 Vref 8.0000000 TB-cluster 6 Sites 92 CLSGEN_TB: Atom 97 Refpot 2 Rmtref 2.4948000 Vref 8.0000000 TB-cluster 7 Sites 89 CLSGEN_TB: Atom 98 Refpot 1 Rmtref 2.2671000 Vref 8.0000000 TB-cluster 8 Sites 89 CLSGEN_TB: Atom 99 Refpot 1 Rmtref 2.2671000 Vref 8.0000000 TB-cluster 9 Sites 92 CLSGEN_TB: Atom 100 Refpot 4 Rmtref 2.5740000 Vref 8.0000000 TB-cluster 10 Sites 89 Coupling matrix: 1 11111110000000000000000000000000000000000000000000000000000000000000000000000000 2 11111111000000000000000000000000000000000000000000000000000000000000000000000000 3 11111111100000000000000000000000000000000000000000000000000000000000000000000000 4 11111111110000000000000000000000000000000000000000000000000000000000000000000000 5 11111111111000000000000000000000000000000000000000000000000000000000000000000000 6 11111111111100000000000000000000000000000000000000000000000000000000000000000000 7 11111111111110000000000000000000000000000000000000000000000000000000000000000000 8 01111111111111000000000000000000000000000000000000000000000000000000000000000000 9 00111111111111100000000000000000000000000000000000000000000000000000000000000000 10 00011111111111110000000000000000000000000000000000000000000000000000000000000000 11 00001111111111111000000000000000000000000000000000000000000000000000000000000000 12 00000111111111111100000000000000000000000000000000000000000000000000000000000000 13 00000011111111111110000000000000000000000000000000000000000000000000000000000000 14 00000001111111111111000000000000000000000000000000000000000000000000000000000000 15 00000000111111111111100000000000000000000000000000000000000000000000000000000000 16 00000000011111111111110000000000000000000000000000000000000000000000000000000000 17 00000000001111111111111000000000000000000000000000000000000000000000000000000000 18 00000000000111111111111100000000000000000000000000000000000000000000000000000000 19 00000000000011111111111110000000000000000000000000000000000000000000000000000000 20 00000000000001111111111111000000000000000000000000000000000000000000000000000000 21 00000000000000111111111111100000000000000000000000000000000000000000000000000000 22 00000000000000011111111111110000000000000000000000000000000000000000000000000000 23 00000000000000001111111111111000000000000000000000000000000000000000000000000000 24 00000000000000000111111111111100000000000000000000000000000000000000000000000000 25 00000000000000000011111111111110000000000000000000000000000000000000000000000000 26 00000000000000000001111111111111000000000000000000000000000000000000000000000000 27 00000000000000000000111111111111100000000000000000000000000000000000000000000000 28 00000000000000000000011111111111110000000000000000000000000000000000000000000000 29 00000000000000000000001111111111111000000000000000000000000000000000000000000000 30 00000000000000000000000111111111111100000000000000000000000000000000000000000000 31 00000000000000000000000011111111111110000000000000000000000000000000000000000000 32 00000000000000000000000001111111111111000000000000000000000000000000000000000000 33 00000000000000000000000000111111111111100000000000000000000000000000000000000000 34 00000000000000000000000000011111111111110000000000000000000000000000000000000000 35 00000000000000000000000000001111111111111000000000000000000000000000000000000000 36 00000000000000000000000000000111111111111100000000000000000000000000000000000000 37 00000000000000000000000000000011111111111110000000000000000000000000000000000000 38 00000000000000000000000000000001111111111111000000000000000000000000000000000000 39 00000000000000000000000000000000111111111111100000000000000000000000000000000000 40 00000000000000000000000000000000011111111111110000000000000000000000000000000000 41 00000000000000000000000000000000001111111111111000000000000000000000000000000000 42 00000000000000000000000000000000000111111111111100000000000000000000000000000000 43 00000000000000000000000000000000000011111111111110000000000000000000000000000000 44 00000000000000000000000000000000000001111111111111000000000000000000000000000000 45 00000000000000000000000000000000000000111111111111100000000000000000000000000000 46 00000000000000000000000000000000000000011111111111110000000000000000000000000000 47 00000000000000000000000000000000000000001111111111111000000000000000000000000000 48 00000000000000000000000000000000000000000111111111111100000000000000000000000000 49 00000000000000000000000000000000000000000011111111111110000000000000000000000000 50 00000000000000000000000000000000000000000001111111111111000000000000000000000000 51 00000000000000000000000000000000000000000000111111111111100000000000000000000000 52 00000000000000000000000000000000000000000000011111111111110000000000000000000000 53 00000000000000000000000000000000000000000000001111111111111000000000000000000000 54 00000000000000000000000000000000000000000000000111111111111100000000000000000000 55 00000000000000000000000000000000000000000000000011111111111110000000000000000000 56 00000000000000000000000000000000000000000000000001111111111111000000000000000000 57 00000000000000000000000000000000000000000000000000111111111111100000000000000000 58 00000000000000000000000000000000000000000000000000011111111111110000000000000000 59 00000000000000000000000000000000000000000000000000001111111111111000000000000000 60 00000000000000000000000000000000000000000000000000000111111111111100000000000000 61 00000000000000000000000000000000000000000000000000000011111111111110000000000000 62 00000000000000000000000000000000000000000000000000000001111111111111000000000000 63 00000000000000000000000000000000000000000000000000000000111111111111100000000000 64 00000000000000000000000000000000000000000000000000000000011111111111110000000000 65 00000000000000000000000000000000000000000000000000000000001111111111111000000000 66 00000000000000000000000000000000000000000000000000000000000111111111111100000000 67 00000000000000000000000000000000000000000000000000000000000011111111111110000000 68 00000000000000000000000000000000000000000000000000000000000001111111111111000000 69 00000000000000000000000000000000000000000000000000000000000000111111111111100000 70 00000000000000000000000000000000000000000000000000000000000000011111111111110000 71 00000000000000000000000000000000000000000000000000000000000000001111111111111000 72 00000000000000000000000000000000000000000000000000000000000000000111111111111100 73 00000000000000000000000000000000000000000000000000000000000000000011111111111110 74 00000000000000000000000000000000000000000000000000000000000000000001111111111111 75 00000000000000000000000000000000000000000000000000000000000000000000111111111111 76 00000000000000000000000000000000000000000000000000000000000000000000011111111111 77 00000000000000000000000000000000000000000000000000000000000000000000001111111111 78 00000000000000000000000000000000000000000000000000000000000000000000000111111111 79 00000000000000000000000000000000000000000000000000000000000000000000000011111111 80 00000000000000000000000000000000000000000000000000000000000000000000000001111111 CLSGEN_TB: Number of layers in a principal layer: NPRINC= 6 Sub clsgen_tb exiting <<<<<<<<<<<<< Dimension and Input Data CHECK NPRINCD NLAYER 10 8 -------+-------+--------------------------------------------------------------- ncell : 10 80 nfun : 35 900 nfun : 35 900 nfun : 35 900 nfun : 35 900 nfun : 19 900 nfun : 35 900 nfun : 35 900 nfun : 35 900 nfun : 35 900 nfun : 19 900 <#Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000378 rnuc= 0.00000000 r(2)= 0.00000958 r(260)= 0.2451 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 520 imt= 349 rws= 3.59902753 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000378 rnuc= 0.00000000 r(2)= 0.00000958 r(260)= 0.2451 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 520 imt= 349 rws= 3.59902753 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 <#Vac0 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000378 rnuc= 0.00000000 r(2)= 0.00000958 r(260)= 0.2451 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 520 imt= 349 rws= 3.59902753 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000378 rnuc= 0.00000000 r(2)= 0.00000958 r(260)= 0.2451 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 520 imt= 349 rws= 3.59902753 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 <#Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000378 rnuc= 0.00000000 r(2)= 0.00000958 r(266)= 0.2848 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 533 imt= 349 rws= 3.59902755 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000378 rnuc= 0.00000000 r(2)= 0.00000958 r(266)= 0.2848 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 533 imt= 349 rws= 3.59902755 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 <#Vac0 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000378 rnuc= 0.00000000 r(2)= 0.00000958 r(266)= 0.2848 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 533 imt= 349 rws= 3.59902755 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000378 rnuc= 0.00000000 r(2)= 0.00000958 r(266)= 0.2848 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 533 imt= 349 rws= 3.59902755 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 <#Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000417 rnuc= 0.00000000 r(2)= 0.00001055 r(250)= 0.2101 drdi(1)= 0.00001042 drdi(irws)= 0.012502 irws= 501 imt= 349 rws= 3.51307262 rmt= 2.49480000 rmtnew= 2.50080882 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000417 rnuc= 0.00000000 r(2)= 0.00001055 r(250)= 0.2101 drdi(1)= 0.00001042 drdi(irws)= 0.012502 irws= 501 imt= 349 rws= 3.51307262 rmt= 2.49480000 rmtnew= 2.50080882 alat= 20.15697305 <#Vac0 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000417 rnuc= 0.00000000 r(2)= 0.00001055 r(250)= 0.2101 drdi(1)= 0.00001042 drdi(irws)= 0.012502 irws= 501 imt= 349 rws= 3.51307262 rmt= 2.49480000 rmtnew= 2.50080882 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000417 rnuc= 0.00000000 r(2)= 0.00001055 r(250)= 0.2101 drdi(1)= 0.00001042 drdi(irws)= 0.012502 irws= 501 imt= 349 rws= 3.51307262 rmt= 2.49480000 rmtnew= 2.50080882 alat= 20.15697305 <#Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000394 rnuc= 0.00000000 r(2)= 0.00000998 r(245)= 0.1754 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 490 imt= 349 rws= 3.51307262 rmt= 2.35620000 rmtnew= 2.36579466 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000394 rnuc= 0.00000000 r(2)= 0.00000998 r(245)= 0.1754 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 490 imt= 349 rws= 3.51307262 rmt= 2.35620000 rmtnew= 2.36579466 alat= 20.15697305 <#Vac0 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000394 rnuc= 0.00000000 r(2)= 0.00000998 r(245)= 0.1754 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 490 imt= 349 rws= 3.51307262 rmt= 2.35620000 rmtnew= 2.36579466 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000394 rnuc= 0.00000000 r(2)= 0.00000998 r(245)= 0.1754 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 490 imt= 349 rws= 3.51307262 rmt= 2.35620000 rmtnew= 2.36579466 alat= 20.15697305 <#Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000394 rnuc= 0.00000000 r(2)= 0.00000998 r(242)= 0.1627 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 484 imt= 349 rws= 3.51307262 rmt= 2.35620000 rmtnew= 2.36579466 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000394 rnuc= 0.00000000 r(2)= 0.00000998 r(242)= 0.1627 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 484 imt= 349 rws= 3.51307262 rmt= 2.35620000 rmtnew= 2.36579466 alat= 20.15697305 <#Vac0 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000394 rnuc= 0.00000000 r(2)= 0.00000998 r(242)= 0.1627 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 484 imt= 349 rws= 3.51307262 rmt= 2.35620000 rmtnew= 2.36579466 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000394 rnuc= 0.00000000 r(2)= 0.00000998 r(242)= 0.1627 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 484 imt= 349 rws= 3.51307262 rmt= 2.35620000 rmtnew= 2.36579466 alat= 20.15697305 <#Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000394 rnuc= 0.00000000 r(2)= 0.00000998 r(245)= 0.1754 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 490 imt= 349 rws= 3.51307263 rmt= 2.35620000 rmtnew= 2.36579477 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000394 rnuc= 0.00000000 r(2)= 0.00000998 r(245)= 0.1754 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 490 imt= 349 rws= 3.51307263 rmt= 2.35620000 rmtnew= 2.36579477 alat= 20.15697305 <#Vac0 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000394 rnuc= 0.00000000 r(2)= 0.00000998 r(245)= 0.1754 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 490 imt= 349 rws= 3.51307263 rmt= 2.35620000 rmtnew= 2.36579477 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000394 rnuc= 0.00000000 r(2)= 0.00000998 r(245)= 0.1754 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 490 imt= 349 rws= 3.51307263 rmt= 2.35620000 rmtnew= 2.36579477 alat= 20.15697305 <#Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000417 rnuc= 0.00000000 r(2)= 0.00001055 r(250)= 0.2101 drdi(1)= 0.00001042 drdi(irws)= 0.012502 irws= 501 imt= 349 rws= 3.51307263 rmt= 2.49480000 rmtnew= 2.50080873 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000417 rnuc= 0.00000000 r(2)= 0.00001055 r(250)= 0.2101 drdi(1)= 0.00001042 drdi(irws)= 0.012502 irws= 501 imt= 349 rws= 3.51307263 rmt= 2.49480000 rmtnew= 2.50080873 alat= 20.15697305 <#Vac0 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000417 rnuc= 0.00000000 r(2)= 0.00001055 r(250)= 0.2101 drdi(1)= 0.00001042 drdi(irws)= 0.012502 irws= 501 imt= 349 rws= 3.51307263 rmt= 2.49480000 rmtnew= 2.50080873 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000417 rnuc= 0.00000000 r(2)= 0.00001055 r(250)= 0.2101 drdi(1)= 0.00001042 drdi(irws)= 0.012502 irws= 501 imt= 349 rws= 3.51307263 rmt= 2.49480000 rmtnew= 2.50080873 alat= 20.15697305 <#Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000378 rnuc= 0.00000000 r(2)= 0.00000958 r(266)= 0.2848 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 533 imt= 349 rws= 3.59902755 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000378 rnuc= 0.00000000 r(2)= 0.00000958 r(266)= 0.2848 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 533 imt= 349 rws= 3.59902755 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 <#Vac0 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000378 rnuc= 0.00000000 r(2)= 0.00000958 r(266)= 0.2848 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 533 imt= 349 rws= 3.59902755 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000378 rnuc= 0.00000000 r(2)= 0.00000958 r(266)= 0.2848 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 533 imt= 349 rws= 3.59902755 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 <#Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000378 rnuc= 0.00000000 r(2)= 0.00000958 r(260)= 0.2451 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 520 imt= 349 rws= 3.59902752 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000378 rnuc= 0.00000000 r(2)= 0.00000958 r(260)= 0.2451 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 520 imt= 349 rws= 3.59902752 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 <#Vac0 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000378 rnuc= 0.00000000 r(2)= 0.00000958 r(260)= 0.2451 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 520 imt= 349 rws= 3.59902752 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000378 rnuc= 0.00000000 r(2)= 0.00000958 r(260)= 0.2451 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 520 imt= 349 rws= 3.59902752 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 <#Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000430 rnuc= 0.00000000 r(2)= 0.00001089 r(242)= 0.1775 drdi(1)= 0.00001075 drdi(irws)= 0.008072 irws= 484 imt= 349 rws= 3.59902752 rmt= 2.57400000 rmtnew= 2.58145025 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000430 rnuc= 0.00000000 r(2)= 0.00001089 r(242)= 0.1775 drdi(1)= 0.00001075 drdi(irws)= 0.008072 irws= 484 imt= 349 rws= 3.59902752 rmt= 2.57400000 rmtnew= 2.58145025 alat= 20.15697305 <#Vac0 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000430 rnuc= 0.00000000 r(2)= 0.00001089 r(242)= 0.1775 drdi(1)= 0.00001075 drdi(irws)= 0.008072 irws= 484 imt= 349 rws= 3.59902752 rmt= 2.57400000 rmtnew= 2.58145025 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000430 rnuc= 0.00000000 r(2)= 0.00001089 r(242)= 0.1775 drdi(1)= 0.00001075 drdi(irws)= 0.008072 irws= 484 imt= 349 rws= 3.59902752 rmt= 2.57400000 rmtnew= 2.58145025 alat= 20.15697305 <#Te52 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z=52.00 a= 0.0250 b= 0.000378 rnuc= 0.00010664 r(2)= 0.00000958 r(260)= 0.2451 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 520 imt= 349 rws= 3.59902753 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 rmesh z=52.00 a= 0.0250 b= 0.000378 rnuc= 0.00010664 r(2)= 0.00000958 r(260)= 0.2451 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 520 imt= 349 rws= 3.59902753 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 <#Te52 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z=52.00 a= 0.0250 b= 0.000378 rnuc= 0.00010664 r(2)= 0.00000958 r(260)= 0.2451 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 520 imt= 349 rws= 3.59902753 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 rmesh z=52.00 a= 0.0250 b= 0.000378 rnuc= 0.00010664 r(2)= 0.00000958 r(260)= 0.2451 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 520 imt= 349 rws= 3.59902753 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 <#Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000378 rnuc= 0.00000000 r(2)= 0.00000958 r(266)= 0.2848 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 533 imt= 349 rws= 3.59902755 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000378 rnuc= 0.00000000 r(2)= 0.00000958 r(266)= 0.2848 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 533 imt= 349 rws= 3.59902755 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 <#Vac0 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000378 rnuc= 0.00000000 r(2)= 0.00000958 r(266)= 0.2848 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 533 imt= 349 rws= 3.59902755 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000378 rnuc= 0.00000000 r(2)= 0.00000958 r(266)= 0.2848 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 533 imt= 349 rws= 3.59902755 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 <#Sb51 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z=51.00 a= 0.0250 b= 0.000417 rnuc= 0.00010595 r(2)= 0.00001055 r(250)= 0.2101 drdi(1)= 0.00001042 drdi(irws)= 0.012502 irws= 501 imt= 349 rws= 3.51307262 rmt= 2.49480000 rmtnew= 2.50080882 alat= 20.15697305 rmesh z=51.00 a= 0.0250 b= 0.000417 rnuc= 0.00010595 r(2)= 0.00001055 r(250)= 0.2101 drdi(1)= 0.00001042 drdi(irws)= 0.012502 irws= 501 imt= 349 rws= 3.51307262 rmt= 2.49480000 rmtnew= 2.50080882 alat= 20.15697305 <#Sb51 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z=51.00 a= 0.0250 b= 0.000417 rnuc= 0.00010595 r(2)= 0.00001055 r(250)= 0.2101 drdi(1)= 0.00001042 drdi(irws)= 0.012502 irws= 501 imt= 349 rws= 3.51307262 rmt= 2.49480000 rmtnew= 2.50080882 alat= 20.15697305 rmesh z=51.00 a= 0.0250 b= 0.000417 rnuc= 0.00010595 r(2)= 0.00001055 r(250)= 0.2101 drdi(1)= 0.00001042 drdi(irws)= 0.012502 irws= 501 imt= 349 rws= 3.51307262 rmt= 2.49480000 rmtnew= 2.50080882 alat= 20.15697305 <#Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000394 rnuc= 0.00000000 r(2)= 0.00000998 r(245)= 0.1754 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 490 imt= 349 rws= 3.51307262 rmt= 2.35620000 rmtnew= 2.36579466 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000394 rnuc= 0.00000000 r(2)= 0.00000998 r(245)= 0.1754 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 490 imt= 349 rws= 3.51307262 rmt= 2.35620000 rmtnew= 2.36579466 alat= 20.15697305 <#Vac0 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000394 rnuc= 0.00000000 r(2)= 0.00000998 r(245)= 0.1754 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 490 imt= 349 rws= 3.51307262 rmt= 2.35620000 rmtnew= 2.36579466 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000394 rnuc= 0.00000000 r(2)= 0.00000998 r(245)= 0.1754 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 490 imt= 349 rws= 3.51307262 rmt= 2.35620000 rmtnew= 2.36579466 alat= 20.15697305 <#Te52 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z=52.00 a= 0.0250 b= 0.000394 rnuc= 0.00010664 r(2)= 0.00000998 r(242)= 0.1627 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 484 imt= 349 rws= 3.51307262 rmt= 2.35620000 rmtnew= 2.36579466 alat= 20.15697305 rmesh z=52.00 a= 0.0250 b= 0.000394 rnuc= 0.00010664 r(2)= 0.00000998 r(242)= 0.1627 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 484 imt= 349 rws= 3.51307262 rmt= 2.35620000 rmtnew= 2.36579466 alat= 20.15697305 <#Te52 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z=52.00 a= 0.0250 b= 0.000394 rnuc= 0.00010664 r(2)= 0.00000998 r(242)= 0.1627 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 484 imt= 349 rws= 3.51307262 rmt= 2.35620000 rmtnew= 2.36579466 alat= 20.15697305 rmesh z=52.00 a= 0.0250 b= 0.000394 rnuc= 0.00010664 r(2)= 0.00000998 r(242)= 0.1627 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 484 imt= 349 rws= 3.51307262 rmt= 2.35620000 rmtnew= 2.36579466 alat= 20.15697305 <#Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000394 rnuc= 0.00000000 r(2)= 0.00000998 r(245)= 0.1754 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 490 imt= 349 rws= 3.51307263 rmt= 2.35620000 rmtnew= 2.36579477 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000394 rnuc= 0.00000000 r(2)= 0.00000998 r(245)= 0.1754 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 490 imt= 349 rws= 3.51307263 rmt= 2.35620000 rmtnew= 2.36579477 alat= 20.15697305 <#Vac0 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000394 rnuc= 0.00000000 r(2)= 0.00000998 r(245)= 0.1754 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 490 imt= 349 rws= 3.51307263 rmt= 2.35620000 rmtnew= 2.36579477 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000394 rnuc= 0.00000000 r(2)= 0.00000998 r(245)= 0.1754 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 490 imt= 349 rws= 3.51307263 rmt= 2.35620000 rmtnew= 2.36579477 alat= 20.15697305 <#Sb51 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z=51.00 a= 0.0250 b= 0.000417 rnuc= 0.00010595 r(2)= 0.00001055 r(250)= 0.2101 drdi(1)= 0.00001042 drdi(irws)= 0.012502 irws= 501 imt= 349 rws= 3.51307263 rmt= 2.49480000 rmtnew= 2.50080873 alat= 20.15697305 rmesh z=51.00 a= 0.0250 b= 0.000417 rnuc= 0.00010595 r(2)= 0.00001055 r(250)= 0.2101 drdi(1)= 0.00001042 drdi(irws)= 0.012502 irws= 501 imt= 349 rws= 3.51307263 rmt= 2.49480000 rmtnew= 2.50080873 alat= 20.15697305 <#Sb51 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z=51.00 a= 0.0250 b= 0.000417 rnuc= 0.00010595 r(2)= 0.00001055 r(250)= 0.2101 drdi(1)= 0.00001042 drdi(irws)= 0.012502 irws= 501 imt= 349 rws= 3.51307263 rmt= 2.49480000 rmtnew= 2.50080873 alat= 20.15697305 rmesh z=51.00 a= 0.0250 b= 0.000417 rnuc= 0.00010595 r(2)= 0.00001055 r(250)= 0.2101 drdi(1)= 0.00001042 drdi(irws)= 0.012502 irws= 501 imt= 349 rws= 3.51307263 rmt= 2.49480000 rmtnew= 2.50080873 alat= 20.15697305 <#Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000378 rnuc= 0.00000000 r(2)= 0.00000958 r(266)= 0.2848 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 533 imt= 349 rws= 3.59902755 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000378 rnuc= 0.00000000 r(2)= 0.00000958 r(266)= 0.2848 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 533 imt= 349 rws= 3.59902755 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 <#Vac0 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000378 rnuc= 0.00000000 r(2)= 0.00000958 r(266)= 0.2848 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 533 imt= 349 rws= 3.59902755 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000378 rnuc= 0.00000000 r(2)= 0.00000958 r(266)= 0.2848 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 533 imt= 349 rws= 3.59902755 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 <#Te52 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z=52.00 a= 0.0250 b= 0.000378 rnuc= 0.00010664 r(2)= 0.00000958 r(260)= 0.2451 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 520 imt= 349 rws= 3.59902752 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 rmesh z=52.00 a= 0.0250 b= 0.000378 rnuc= 0.00010664 r(2)= 0.00000958 r(260)= 0.2451 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 520 imt= 349 rws= 3.59902752 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 <#Te52 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z=52.00 a= 0.0250 b= 0.000378 rnuc= 0.00010664 r(2)= 0.00000958 r(260)= 0.2451 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 520 imt= 349 rws= 3.59902752 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 rmesh z=52.00 a= 0.0250 b= 0.000378 rnuc= 0.00010664 r(2)= 0.00000958 r(260)= 0.2451 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 520 imt= 349 rws= 3.59902752 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 <#Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000430 rnuc= 0.00000000 r(2)= 0.00001089 r(242)= 0.1775 drdi(1)= 0.00001075 drdi(irws)= 0.008072 irws= 484 imt= 349 rws= 3.59902752 rmt= 2.57400000 rmtnew= 2.58145025 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000430 rnuc= 0.00000000 r(2)= 0.00001089 r(242)= 0.1775 drdi(1)= 0.00001075 drdi(irws)= 0.008072 irws= 484 imt= 349 rws= 3.59902752 rmt= 2.57400000 rmtnew= 2.58145025 alat= 20.15697305 <#Vac0 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000430 rnuc= 0.00000000 r(2)= 0.00001089 r(242)= 0.1775 drdi(1)= 0.00001075 drdi(irws)= 0.008072 irws= 484 imt= 349 rws= 3.59902752 rmt= 2.57400000 rmtnew= 2.58145025 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000430 rnuc= 0.00000000 r(2)= 0.00001089 r(242)= 0.1775 drdi(1)= 0.00001075 drdi(irws)= 0.008072 irws= 484 imt= 349 rws= 3.59902752 rmt= 2.57400000 rmtnew= 2.58145025 alat= 20.15697305 <#Te52 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z=52.00 a= 0.0250 b= 0.000378 rnuc= 0.00010664 r(2)= 0.00000958 r(260)= 0.2451 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 520 imt= 349 rws= 3.59902753 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 rmesh z=52.00 a= 0.0250 b= 0.000378 rnuc= 0.00010664 r(2)= 0.00000958 r(260)= 0.2451 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 520 imt= 349 rws= 3.59902753 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 <#Te52 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z=52.00 a= 0.0250 b= 0.000378 rnuc= 0.00010664 r(2)= 0.00000958 r(260)= 0.2451 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 520 imt= 349 rws= 3.59902753 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 rmesh z=52.00 a= 0.0250 b= 0.000378 rnuc= 0.00010664 r(2)= 0.00000958 r(260)= 0.2451 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 520 imt= 349 rws= 3.59902753 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 <#Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000378 rnuc= 0.00000000 r(2)= 0.00000958 r(266)= 0.2848 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 533 imt= 349 rws= 3.59902755 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000378 rnuc= 0.00000000 r(2)= 0.00000958 r(266)= 0.2848 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 533 imt= 349 rws= 3.59902755 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 <#Vac0 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000378 rnuc= 0.00000000 r(2)= 0.00000958 r(266)= 0.2848 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 533 imt= 349 rws= 3.59902755 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000378 rnuc= 0.00000000 r(2)= 0.00000958 r(266)= 0.2848 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 533 imt= 349 rws= 3.59902755 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 <#Sb51 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z=51.00 a= 0.0250 b= 0.000417 rnuc= 0.00010595 r(2)= 0.00001055 r(250)= 0.2101 drdi(1)= 0.00001042 drdi(irws)= 0.012502 irws= 501 imt= 349 rws= 3.51307262 rmt= 2.49480000 rmtnew= 2.50080882 alat= 20.15697305 rmesh z=51.00 a= 0.0250 b= 0.000417 rnuc= 0.00010595 r(2)= 0.00001055 r(250)= 0.2101 drdi(1)= 0.00001042 drdi(irws)= 0.012502 irws= 501 imt= 349 rws= 3.51307262 rmt= 2.49480000 rmtnew= 2.50080882 alat= 20.15697305 <#Sb51 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z=51.00 a= 0.0250 b= 0.000417 rnuc= 0.00010595 r(2)= 0.00001055 r(250)= 0.2101 drdi(1)= 0.00001042 drdi(irws)= 0.012502 irws= 501 imt= 349 rws= 3.51307262 rmt= 2.49480000 rmtnew= 2.50080882 alat= 20.15697305 rmesh z=51.00 a= 0.0250 b= 0.000417 rnuc= 0.00010595 r(2)= 0.00001055 r(250)= 0.2101 drdi(1)= 0.00001042 drdi(irws)= 0.012502 irws= 501 imt= 349 rws= 3.51307262 rmt= 2.49480000 rmtnew= 2.50080882 alat= 20.15697305 <#Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000394 rnuc= 0.00000000 r(2)= 0.00000998 r(245)= 0.1754 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 490 imt= 349 rws= 3.51307262 rmt= 2.35620000 rmtnew= 2.36579466 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000394 rnuc= 0.00000000 r(2)= 0.00000998 r(245)= 0.1754 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 490 imt= 349 rws= 3.51307262 rmt= 2.35620000 rmtnew= 2.36579466 alat= 20.15697305 <#Vac0 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000394 rnuc= 0.00000000 r(2)= 0.00000998 r(245)= 0.1754 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 490 imt= 349 rws= 3.51307262 rmt= 2.35620000 rmtnew= 2.36579466 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000394 rnuc= 0.00000000 r(2)= 0.00000998 r(245)= 0.1754 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 490 imt= 349 rws= 3.51307262 rmt= 2.35620000 rmtnew= 2.36579466 alat= 20.15697305 <#Te52 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z=52.00 a= 0.0250 b= 0.000394 rnuc= 0.00010664 r(2)= 0.00000998 r(242)= 0.1627 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 484 imt= 349 rws= 3.51307262 rmt= 2.35620000 rmtnew= 2.36579466 alat= 20.15697305 rmesh z=52.00 a= 0.0250 b= 0.000394 rnuc= 0.00010664 r(2)= 0.00000998 r(242)= 0.1627 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 484 imt= 349 rws= 3.51307262 rmt= 2.35620000 rmtnew= 2.36579466 alat= 20.15697305 <#Te52 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z=52.00 a= 0.0250 b= 0.000394 rnuc= 0.00010664 r(2)= 0.00000998 r(242)= 0.1627 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 484 imt= 349 rws= 3.51307262 rmt= 2.35620000 rmtnew= 2.36579466 alat= 20.15697305 rmesh z=52.00 a= 0.0250 b= 0.000394 rnuc= 0.00010664 r(2)= 0.00000998 r(242)= 0.1627 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 484 imt= 349 rws= 3.51307262 rmt= 2.35620000 rmtnew= 2.36579466 alat= 20.15697305 <#Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000394 rnuc= 0.00000000 r(2)= 0.00000998 r(245)= 0.1754 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 490 imt= 349 rws= 3.51307263 rmt= 2.35620000 rmtnew= 2.36579477 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000394 rnuc= 0.00000000 r(2)= 0.00000998 r(245)= 0.1754 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 490 imt= 349 rws= 3.51307263 rmt= 2.35620000 rmtnew= 2.36579477 alat= 20.15697305 <#Vac0 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000394 rnuc= 0.00000000 r(2)= 0.00000998 r(245)= 0.1754 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 490 imt= 349 rws= 3.51307263 rmt= 2.35620000 rmtnew= 2.36579477 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000394 rnuc= 0.00000000 r(2)= 0.00000998 r(245)= 0.1754 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 490 imt= 349 rws= 3.51307263 rmt= 2.35620000 rmtnew= 2.36579477 alat= 20.15697305 <#Sb51 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z=51.00 a= 0.0250 b= 0.000417 rnuc= 0.00010595 r(2)= 0.00001055 r(250)= 0.2101 drdi(1)= 0.00001042 drdi(irws)= 0.012502 irws= 501 imt= 349 rws= 3.51307263 rmt= 2.49480000 rmtnew= 2.50080873 alat= 20.15697305 rmesh z=51.00 a= 0.0250 b= 0.000417 rnuc= 0.00010595 r(2)= 0.00001055 r(250)= 0.2101 drdi(1)= 0.00001042 drdi(irws)= 0.012502 irws= 501 imt= 349 rws= 3.51307263 rmt= 2.49480000 rmtnew= 2.50080873 alat= 20.15697305 <#Sb51 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z=51.00 a= 0.0250 b= 0.000417 rnuc= 0.00010595 r(2)= 0.00001055 r(250)= 0.2101 drdi(1)= 0.00001042 drdi(irws)= 0.012502 irws= 501 imt= 349 rws= 3.51307263 rmt= 2.49480000 rmtnew= 2.50080873 alat= 20.15697305 rmesh z=51.00 a= 0.0250 b= 0.000417 rnuc= 0.00010595 r(2)= 0.00001055 r(250)= 0.2101 drdi(1)= 0.00001042 drdi(irws)= 0.012502 irws= 501 imt= 349 rws= 3.51307263 rmt= 2.49480000 rmtnew= 2.50080873 alat= 20.15697305 <#Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000378 rnuc= 0.00000000 r(2)= 0.00000958 r(266)= 0.2848 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 533 imt= 349 rws= 3.59902755 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000378 rnuc= 0.00000000 r(2)= 0.00000958 r(266)= 0.2848 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 533 imt= 349 rws= 3.59902755 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 <#Vac0 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000378 rnuc= 0.00000000 r(2)= 0.00000958 r(266)= 0.2848 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 533 imt= 349 rws= 3.59902755 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000378 rnuc= 0.00000000 r(2)= 0.00000958 r(266)= 0.2848 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 533 imt= 349 rws= 3.59902755 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 <#Te52 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z=52.00 a= 0.0250 b= 0.000378 rnuc= 0.00010664 r(2)= 0.00000958 r(260)= 0.2451 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 520 imt= 349 rws= 3.59902752 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 rmesh z=52.00 a= 0.0250 b= 0.000378 rnuc= 0.00010664 r(2)= 0.00000958 r(260)= 0.2451 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 520 imt= 349 rws= 3.59902752 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 <#Te52 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z=52.00 a= 0.0250 b= 0.000378 rnuc= 0.00010664 r(2)= 0.00000958 r(260)= 0.2451 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 520 imt= 349 rws= 3.59902752 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 rmesh z=52.00 a= 0.0250 b= 0.000378 rnuc= 0.00010664 r(2)= 0.00000958 r(260)= 0.2451 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 520 imt= 349 rws= 3.59902752 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 <#Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000430 rnuc= 0.00000000 r(2)= 0.00001089 r(242)= 0.1775 drdi(1)= 0.00001075 drdi(irws)= 0.008072 irws= 484 imt= 349 rws= 3.59902752 rmt= 2.57400000 rmtnew= 2.58145025 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000430 rnuc= 0.00000000 r(2)= 0.00001089 r(242)= 0.1775 drdi(1)= 0.00001075 drdi(irws)= 0.008072 irws= 484 imt= 349 rws= 3.59902752 rmt= 2.57400000 rmtnew= 2.58145025 alat= 20.15697305 <#Vac0 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000430 rnuc= 0.00000000 r(2)= 0.00001089 r(242)= 0.1775 drdi(1)= 0.00001075 drdi(irws)= 0.008072 irws= 484 imt= 349 rws= 3.59902752 rmt= 2.57400000 rmtnew= 2.58145025 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000430 rnuc= 0.00000000 r(2)= 0.00001089 r(242)= 0.1775 drdi(1)= 0.00001075 drdi(irws)= 0.008072 irws= 484 imt= 349 rws= 3.59902752 rmt= 2.57400000 rmtnew= 2.58145025 alat= 20.15697305 <#Te52 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z=52.00 a= 0.0250 b= 0.000378 rnuc= 0.00010664 r(2)= 0.00000958 r(260)= 0.2451 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 520 imt= 349 rws= 3.59902753 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 rmesh z=52.00 a= 0.0250 b= 0.000378 rnuc= 0.00010664 r(2)= 0.00000958 r(260)= 0.2451 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 520 imt= 349 rws= 3.59902753 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 <#Te52 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z=52.00 a= 0.0250 b= 0.000378 rnuc= 0.00010664 r(2)= 0.00000958 r(260)= 0.2451 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 520 imt= 349 rws= 3.59902753 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 rmesh z=52.00 a= 0.0250 b= 0.000378 rnuc= 0.00010664 r(2)= 0.00000958 r(260)= 0.2451 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 520 imt= 349 rws= 3.59902753 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 <#Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000378 rnuc= 0.00000000 r(2)= 0.00000958 r(266)= 0.2848 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 533 imt= 349 rws= 3.59902755 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000378 rnuc= 0.00000000 r(2)= 0.00000958 r(266)= 0.2848 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 533 imt= 349 rws= 3.59902755 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 <#Vac0 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000378 rnuc= 0.00000000 r(2)= 0.00000958 r(266)= 0.2848 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 533 imt= 349 rws= 3.59902755 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000378 rnuc= 0.00000000 r(2)= 0.00000958 r(266)= 0.2848 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 533 imt= 349 rws= 3.59902755 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 <#Sb51 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z=51.00 a= 0.0250 b= 0.000417 rnuc= 0.00010595 r(2)= 0.00001055 r(250)= 0.2101 drdi(1)= 0.00001042 drdi(irws)= 0.012502 irws= 501 imt= 349 rws= 3.51307262 rmt= 2.49480000 rmtnew= 2.50080882 alat= 20.15697305 rmesh z=51.00 a= 0.0250 b= 0.000417 rnuc= 0.00010595 r(2)= 0.00001055 r(250)= 0.2101 drdi(1)= 0.00001042 drdi(irws)= 0.012502 irws= 501 imt= 349 rws= 3.51307262 rmt= 2.49480000 rmtnew= 2.50080882 alat= 20.15697305 <#Sb51 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z=51.00 a= 0.0250 b= 0.000417 rnuc= 0.00010595 r(2)= 0.00001055 r(250)= 0.2101 drdi(1)= 0.00001042 drdi(irws)= 0.012502 irws= 501 imt= 349 rws= 3.51307262 rmt= 2.49480000 rmtnew= 2.50080882 alat= 20.15697305 rmesh z=51.00 a= 0.0250 b= 0.000417 rnuc= 0.00010595 r(2)= 0.00001055 r(250)= 0.2101 drdi(1)= 0.00001042 drdi(irws)= 0.012502 irws= 501 imt= 349 rws= 3.51307262 rmt= 2.49480000 rmtnew= 2.50080882 alat= 20.15697305 <#Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000394 rnuc= 0.00000000 r(2)= 0.00000998 r(245)= 0.1754 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 490 imt= 349 rws= 3.51307262 rmt= 2.35620000 rmtnew= 2.36579466 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000394 rnuc= 0.00000000 r(2)= 0.00000998 r(245)= 0.1754 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 490 imt= 349 rws= 3.51307262 rmt= 2.35620000 rmtnew= 2.36579466 alat= 20.15697305 <#Vac0 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000394 rnuc= 0.00000000 r(2)= 0.00000998 r(245)= 0.1754 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 490 imt= 349 rws= 3.51307262 rmt= 2.35620000 rmtnew= 2.36579466 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000394 rnuc= 0.00000000 r(2)= 0.00000998 r(245)= 0.1754 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 490 imt= 349 rws= 3.51307262 rmt= 2.35620000 rmtnew= 2.36579466 alat= 20.15697305 <#Te52 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z=52.00 a= 0.0250 b= 0.000394 rnuc= 0.00010664 r(2)= 0.00000998 r(242)= 0.1627 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 484 imt= 349 rws= 3.51307262 rmt= 2.35620000 rmtnew= 2.36579466 alat= 20.15697305 rmesh z=52.00 a= 0.0250 b= 0.000394 rnuc= 0.00010664 r(2)= 0.00000998 r(242)= 0.1627 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 484 imt= 349 rws= 3.51307262 rmt= 2.35620000 rmtnew= 2.36579466 alat= 20.15697305 <#Te52 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z=52.00 a= 0.0250 b= 0.000394 rnuc= 0.00010664 r(2)= 0.00000998 r(242)= 0.1627 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 484 imt= 349 rws= 3.51307262 rmt= 2.35620000 rmtnew= 2.36579466 alat= 20.15697305 rmesh z=52.00 a= 0.0250 b= 0.000394 rnuc= 0.00010664 r(2)= 0.00000998 r(242)= 0.1627 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 484 imt= 349 rws= 3.51307262 rmt= 2.35620000 rmtnew= 2.36579466 alat= 20.15697305 <#Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000394 rnuc= 0.00000000 r(2)= 0.00000998 r(245)= 0.1754 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 490 imt= 349 rws= 3.51307263 rmt= 2.35620000 rmtnew= 2.36579477 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000394 rnuc= 0.00000000 r(2)= 0.00000998 r(245)= 0.1754 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 490 imt= 349 rws= 3.51307263 rmt= 2.35620000 rmtnew= 2.36579477 alat= 20.15697305 <#Vac0 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000394 rnuc= 0.00000000 r(2)= 0.00000998 r(245)= 0.1754 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 490 imt= 349 rws= 3.51307263 rmt= 2.35620000 rmtnew= 2.36579477 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000394 rnuc= 0.00000000 r(2)= 0.00000998 r(245)= 0.1754 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 490 imt= 349 rws= 3.51307263 rmt= 2.35620000 rmtnew= 2.36579477 alat= 20.15697305 <#Sb51 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z=51.00 a= 0.0250 b= 0.000417 rnuc= 0.00010595 r(2)= 0.00001055 r(250)= 0.2101 drdi(1)= 0.00001042 drdi(irws)= 0.012502 irws= 501 imt= 349 rws= 3.51307263 rmt= 2.49480000 rmtnew= 2.50080873 alat= 20.15697305 rmesh z=51.00 a= 0.0250 b= 0.000417 rnuc= 0.00010595 r(2)= 0.00001055 r(250)= 0.2101 drdi(1)= 0.00001042 drdi(irws)= 0.012502 irws= 501 imt= 349 rws= 3.51307263 rmt= 2.49480000 rmtnew= 2.50080873 alat= 20.15697305 <#Sb51 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z=51.00 a= 0.0250 b= 0.000417 rnuc= 0.00010595 r(2)= 0.00001055 r(250)= 0.2101 drdi(1)= 0.00001042 drdi(irws)= 0.012502 irws= 501 imt= 349 rws= 3.51307263 rmt= 2.49480000 rmtnew= 2.50080873 alat= 20.15697305 rmesh z=51.00 a= 0.0250 b= 0.000417 rnuc= 0.00010595 r(2)= 0.00001055 r(250)= 0.2101 drdi(1)= 0.00001042 drdi(irws)= 0.012502 irws= 501 imt= 349 rws= 3.51307263 rmt= 2.49480000 rmtnew= 2.50080873 alat= 20.15697305 <#Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000378 rnuc= 0.00000000 r(2)= 0.00000958 r(266)= 0.2848 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 533 imt= 349 rws= 3.59902755 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000378 rnuc= 0.00000000 r(2)= 0.00000958 r(266)= 0.2848 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 533 imt= 349 rws= 3.59902755 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 <#Vac0 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000378 rnuc= 0.00000000 r(2)= 0.00000958 r(266)= 0.2848 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 533 imt= 349 rws= 3.59902755 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000378 rnuc= 0.00000000 r(2)= 0.00000958 r(266)= 0.2848 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 533 imt= 349 rws= 3.59902755 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 <#Te52 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z=52.00 a= 0.0250 b= 0.000378 rnuc= 0.00010664 r(2)= 0.00000958 r(260)= 0.2451 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 520 imt= 349 rws= 3.59902752 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 rmesh z=52.00 a= 0.0250 b= 0.000378 rnuc= 0.00010664 r(2)= 0.00000958 r(260)= 0.2451 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 520 imt= 349 rws= 3.59902752 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 <#Te52 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z=52.00 a= 0.0250 b= 0.000378 rnuc= 0.00010664 r(2)= 0.00000958 r(260)= 0.2451 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 520 imt= 349 rws= 3.59902752 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 rmesh z=52.00 a= 0.0250 b= 0.000378 rnuc= 0.00010664 r(2)= 0.00000958 r(260)= 0.2451 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 520 imt= 349 rws= 3.59902752 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 <#Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000430 rnuc= 0.00000000 r(2)= 0.00001089 r(242)= 0.1775 drdi(1)= 0.00001075 drdi(irws)= 0.008072 irws= 484 imt= 349 rws= 3.59902752 rmt= 2.57400000 rmtnew= 2.58145025 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000430 rnuc= 0.00000000 r(2)= 0.00001089 r(242)= 0.1775 drdi(1)= 0.00001075 drdi(irws)= 0.008072 irws= 484 imt= 349 rws= 3.59902752 rmt= 2.57400000 rmtnew= 2.58145025 alat= 20.15697305 <#Vac0 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000430 rnuc= 0.00000000 r(2)= 0.00001089 r(242)= 0.1775 drdi(1)= 0.00001075 drdi(irws)= 0.008072 irws= 484 imt= 349 rws= 3.59902752 rmt= 2.57400000 rmtnew= 2.58145025 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000430 rnuc= 0.00000000 r(2)= 0.00001089 r(242)= 0.1775 drdi(1)= 0.00001075 drdi(irws)= 0.008072 irws= 484 imt= 349 rws= 3.59902752 rmt= 2.57400000 rmtnew= 2.58145025 alat= 20.15697305 <#Te52 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z=52.00 a= 0.0250 b= 0.000378 rnuc= 0.00010664 r(2)= 0.00000958 r(260)= 0.2451 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 520 imt= 349 rws= 3.59902753 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 rmesh z=52.00 a= 0.0250 b= 0.000378 rnuc= 0.00010664 r(2)= 0.00000958 r(260)= 0.2451 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 520 imt= 349 rws= 3.59902753 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 <#Te52 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z=52.00 a= 0.0250 b= 0.000378 rnuc= 0.00010664 r(2)= 0.00000958 r(260)= 0.2451 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 520 imt= 349 rws= 3.59902753 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 rmesh z=52.00 a= 0.0250 b= 0.000378 rnuc= 0.00010664 r(2)= 0.00000958 r(260)= 0.2451 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 520 imt= 349 rws= 3.59902753 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 <#Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000378 rnuc= 0.00000000 r(2)= 0.00000958 r(266)= 0.2848 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 533 imt= 349 rws= 3.59902755 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000378 rnuc= 0.00000000 r(2)= 0.00000958 r(266)= 0.2848 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 533 imt= 349 rws= 3.59902755 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 <#Vac0 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000378 rnuc= 0.00000000 r(2)= 0.00000958 r(266)= 0.2848 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 533 imt= 349 rws= 3.59902755 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000378 rnuc= 0.00000000 r(2)= 0.00000958 r(266)= 0.2848 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 533 imt= 349 rws= 3.59902755 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 <#Sb51 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z=51.00 a= 0.0250 b= 0.000417 rnuc= 0.00010595 r(2)= 0.00001055 r(250)= 0.2101 drdi(1)= 0.00001042 drdi(irws)= 0.012502 irws= 501 imt= 349 rws= 3.51307262 rmt= 2.49480000 rmtnew= 2.50080882 alat= 20.15697305 rmesh z=51.00 a= 0.0250 b= 0.000417 rnuc= 0.00010595 r(2)= 0.00001055 r(250)= 0.2101 drdi(1)= 0.00001042 drdi(irws)= 0.012502 irws= 501 imt= 349 rws= 3.51307262 rmt= 2.49480000 rmtnew= 2.50080882 alat= 20.15697305 <#Sb51 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z=51.00 a= 0.0250 b= 0.000417 rnuc= 0.00010595 r(2)= 0.00001055 r(250)= 0.2101 drdi(1)= 0.00001042 drdi(irws)= 0.012502 irws= 501 imt= 349 rws= 3.51307262 rmt= 2.49480000 rmtnew= 2.50080882 alat= 20.15697305 rmesh z=51.00 a= 0.0250 b= 0.000417 rnuc= 0.00010595 r(2)= 0.00001055 r(250)= 0.2101 drdi(1)= 0.00001042 drdi(irws)= 0.012502 irws= 501 imt= 349 rws= 3.51307262 rmt= 2.49480000 rmtnew= 2.50080882 alat= 20.15697305 <#Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000394 rnuc= 0.00000000 r(2)= 0.00000998 r(245)= 0.1754 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 490 imt= 349 rws= 3.51307262 rmt= 2.35620000 rmtnew= 2.36579466 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000394 rnuc= 0.00000000 r(2)= 0.00000998 r(245)= 0.1754 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 490 imt= 349 rws= 3.51307262 rmt= 2.35620000 rmtnew= 2.36579466 alat= 20.15697305 <#Vac0 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000394 rnuc= 0.00000000 r(2)= 0.00000998 r(245)= 0.1754 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 490 imt= 349 rws= 3.51307262 rmt= 2.35620000 rmtnew= 2.36579466 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000394 rnuc= 0.00000000 r(2)= 0.00000998 r(245)= 0.1754 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 490 imt= 349 rws= 3.51307262 rmt= 2.35620000 rmtnew= 2.36579466 alat= 20.15697305 <#Te52 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z=52.00 a= 0.0250 b= 0.000394 rnuc= 0.00010664 r(2)= 0.00000998 r(242)= 0.1627 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 484 imt= 349 rws= 3.51307262 rmt= 2.35620000 rmtnew= 2.36579466 alat= 20.15697305 rmesh z=52.00 a= 0.0250 b= 0.000394 rnuc= 0.00010664 r(2)= 0.00000998 r(242)= 0.1627 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 484 imt= 349 rws= 3.51307262 rmt= 2.35620000 rmtnew= 2.36579466 alat= 20.15697305 <#Te52 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z=52.00 a= 0.0250 b= 0.000394 rnuc= 0.00010664 r(2)= 0.00000998 r(242)= 0.1627 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 484 imt= 349 rws= 3.51307262 rmt= 2.35620000 rmtnew= 2.36579466 alat= 20.15697305 rmesh z=52.00 a= 0.0250 b= 0.000394 rnuc= 0.00010664 r(2)= 0.00000998 r(242)= 0.1627 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 484 imt= 349 rws= 3.51307262 rmt= 2.35620000 rmtnew= 2.36579466 alat= 20.15697305 <#Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000394 rnuc= 0.00000000 r(2)= 0.00000998 r(245)= 0.1754 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 490 imt= 349 rws= 3.51307263 rmt= 2.35620000 rmtnew= 2.36579477 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000394 rnuc= 0.00000000 r(2)= 0.00000998 r(245)= 0.1754 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 490 imt= 349 rws= 3.51307263 rmt= 2.35620000 rmtnew= 2.36579477 alat= 20.15697305 <#Vac0 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000394 rnuc= 0.00000000 r(2)= 0.00000998 r(245)= 0.1754 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 490 imt= 349 rws= 3.51307263 rmt= 2.35620000 rmtnew= 2.36579477 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000394 rnuc= 0.00000000 r(2)= 0.00000998 r(245)= 0.1754 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 490 imt= 349 rws= 3.51307263 rmt= 2.35620000 rmtnew= 2.36579477 alat= 20.15697305 <#Sb51 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z=51.00 a= 0.0250 b= 0.000417 rnuc= 0.00010595 r(2)= 0.00001055 r(250)= 0.2101 drdi(1)= 0.00001042 drdi(irws)= 0.012502 irws= 501 imt= 349 rws= 3.51307263 rmt= 2.49480000 rmtnew= 2.50080873 alat= 20.15697305 rmesh z=51.00 a= 0.0250 b= 0.000417 rnuc= 0.00010595 r(2)= 0.00001055 r(250)= 0.2101 drdi(1)= 0.00001042 drdi(irws)= 0.012502 irws= 501 imt= 349 rws= 3.51307263 rmt= 2.49480000 rmtnew= 2.50080873 alat= 20.15697305 <#Sb51 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z=51.00 a= 0.0250 b= 0.000417 rnuc= 0.00010595 r(2)= 0.00001055 r(250)= 0.2101 drdi(1)= 0.00001042 drdi(irws)= 0.012502 irws= 501 imt= 349 rws= 3.51307263 rmt= 2.49480000 rmtnew= 2.50080873 alat= 20.15697305 rmesh z=51.00 a= 0.0250 b= 0.000417 rnuc= 0.00010595 r(2)= 0.00001055 r(250)= 0.2101 drdi(1)= 0.00001042 drdi(irws)= 0.012502 irws= 501 imt= 349 rws= 3.51307263 rmt= 2.49480000 rmtnew= 2.50080873 alat= 20.15697305 <#Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000378 rnuc= 0.00000000 r(2)= 0.00000958 r(266)= 0.2848 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 533 imt= 349 rws= 3.59902755 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000378 rnuc= 0.00000000 r(2)= 0.00000958 r(266)= 0.2848 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 533 imt= 349 rws= 3.59902755 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 <#Vac0 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000378 rnuc= 0.00000000 r(2)= 0.00000958 r(266)= 0.2848 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 533 imt= 349 rws= 3.59902755 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000378 rnuc= 0.00000000 r(2)= 0.00000958 r(266)= 0.2848 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 533 imt= 349 rws= 3.59902755 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 <#Te52 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z=52.00 a= 0.0250 b= 0.000378 rnuc= 0.00010664 r(2)= 0.00000958 r(260)= 0.2451 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 520 imt= 349 rws= 3.59902752 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 rmesh z=52.00 a= 0.0250 b= 0.000378 rnuc= 0.00010664 r(2)= 0.00000958 r(260)= 0.2451 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 520 imt= 349 rws= 3.59902752 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 <#Te52 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z=52.00 a= 0.0250 b= 0.000378 rnuc= 0.00010664 r(2)= 0.00000958 r(260)= 0.2451 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 520 imt= 349 rws= 3.59902752 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 rmesh z=52.00 a= 0.0250 b= 0.000378 rnuc= 0.00010664 r(2)= 0.00000958 r(260)= 0.2451 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 520 imt= 349 rws= 3.59902752 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 <#Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000430 rnuc= 0.00000000 r(2)= 0.00001089 r(242)= 0.1775 drdi(1)= 0.00001075 drdi(irws)= 0.008072 irws= 484 imt= 349 rws= 3.59902752 rmt= 2.57400000 rmtnew= 2.58145025 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000430 rnuc= 0.00000000 r(2)= 0.00001089 r(242)= 0.1775 drdi(1)= 0.00001075 drdi(irws)= 0.008072 irws= 484 imt= 349 rws= 3.59902752 rmt= 2.57400000 rmtnew= 2.58145025 alat= 20.15697305 <#Vac0 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000430 rnuc= 0.00000000 r(2)= 0.00001089 r(242)= 0.1775 drdi(1)= 0.00001075 drdi(irws)= 0.008072 irws= 484 imt= 349 rws= 3.59902752 rmt= 2.57400000 rmtnew= 2.58145025 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000430 rnuc= 0.00000000 r(2)= 0.00001089 r(242)= 0.1775 drdi(1)= 0.00001075 drdi(irws)= 0.008072 irws= 484 imt= 349 rws= 3.59902752 rmt= 2.57400000 rmtnew= 2.58145025 alat= 20.15697305 <#Te52 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z=52.00 a= 0.0250 b= 0.000378 rnuc= 0.00010664 r(2)= 0.00000958 r(260)= 0.2451 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 520 imt= 349 rws= 3.59902753 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 rmesh z=52.00 a= 0.0250 b= 0.000378 rnuc= 0.00010664 r(2)= 0.00000958 r(260)= 0.2451 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 520 imt= 349 rws= 3.59902753 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 <#Te52 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z=52.00 a= 0.0250 b= 0.000378 rnuc= 0.00010664 r(2)= 0.00000958 r(260)= 0.2451 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 520 imt= 349 rws= 3.59902753 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 rmesh z=52.00 a= 0.0250 b= 0.000378 rnuc= 0.00010664 r(2)= 0.00000958 r(260)= 0.2451 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 520 imt= 349 rws= 3.59902753 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 <#Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000378 rnuc= 0.00000000 r(2)= 0.00000958 r(266)= 0.2848 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 533 imt= 349 rws= 3.59902755 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000378 rnuc= 0.00000000 r(2)= 0.00000958 r(266)= 0.2848 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 533 imt= 349 rws= 3.59902755 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 <#Vac0 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000378 rnuc= 0.00000000 r(2)= 0.00000958 r(266)= 0.2848 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 533 imt= 349 rws= 3.59902755 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000378 rnuc= 0.00000000 r(2)= 0.00000958 r(266)= 0.2848 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 533 imt= 349 rws= 3.59902755 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 <#Sb51 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z=51.00 a= 0.0250 b= 0.000417 rnuc= 0.00010595 r(2)= 0.00001055 r(250)= 0.2101 drdi(1)= 0.00001042 drdi(irws)= 0.012502 irws= 501 imt= 349 rws= 3.51307262 rmt= 2.49480000 rmtnew= 2.50080882 alat= 20.15697305 rmesh z=51.00 a= 0.0250 b= 0.000417 rnuc= 0.00010595 r(2)= 0.00001055 r(250)= 0.2101 drdi(1)= 0.00001042 drdi(irws)= 0.012502 irws= 501 imt= 349 rws= 3.51307262 rmt= 2.49480000 rmtnew= 2.50080882 alat= 20.15697305 <#Sb51 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z=51.00 a= 0.0250 b= 0.000417 rnuc= 0.00010595 r(2)= 0.00001055 r(250)= 0.2101 drdi(1)= 0.00001042 drdi(irws)= 0.012502 irws= 501 imt= 349 rws= 3.51307262 rmt= 2.49480000 rmtnew= 2.50080882 alat= 20.15697305 rmesh z=51.00 a= 0.0250 b= 0.000417 rnuc= 0.00010595 r(2)= 0.00001055 r(250)= 0.2101 drdi(1)= 0.00001042 drdi(irws)= 0.012502 irws= 501 imt= 349 rws= 3.51307262 rmt= 2.49480000 rmtnew= 2.50080882 alat= 20.15697305 <#Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000394 rnuc= 0.00000000 r(2)= 0.00000998 r(245)= 0.1754 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 490 imt= 349 rws= 3.51307262 rmt= 2.35620000 rmtnew= 2.36579466 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000394 rnuc= 0.00000000 r(2)= 0.00000998 r(245)= 0.1754 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 490 imt= 349 rws= 3.51307262 rmt= 2.35620000 rmtnew= 2.36579466 alat= 20.15697305 <#Vac0 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000394 rnuc= 0.00000000 r(2)= 0.00000998 r(245)= 0.1754 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 490 imt= 349 rws= 3.51307262 rmt= 2.35620000 rmtnew= 2.36579466 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000394 rnuc= 0.00000000 r(2)= 0.00000998 r(245)= 0.1754 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 490 imt= 349 rws= 3.51307262 rmt= 2.35620000 rmtnew= 2.36579466 alat= 20.15697305 <#Te52 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z=52.00 a= 0.0250 b= 0.000394 rnuc= 0.00010664 r(2)= 0.00000998 r(242)= 0.1627 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 484 imt= 349 rws= 3.51307262 rmt= 2.35620000 rmtnew= 2.36579466 alat= 20.15697305 rmesh z=52.00 a= 0.0250 b= 0.000394 rnuc= 0.00010664 r(2)= 0.00000998 r(242)= 0.1627 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 484 imt= 349 rws= 3.51307262 rmt= 2.35620000 rmtnew= 2.36579466 alat= 20.15697305 <#Te52 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z=52.00 a= 0.0250 b= 0.000394 rnuc= 0.00010664 r(2)= 0.00000998 r(242)= 0.1627 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 484 imt= 349 rws= 3.51307262 rmt= 2.35620000 rmtnew= 2.36579466 alat= 20.15697305 rmesh z=52.00 a= 0.0250 b= 0.000394 rnuc= 0.00010664 r(2)= 0.00000998 r(242)= 0.1627 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 484 imt= 349 rws= 3.51307262 rmt= 2.35620000 rmtnew= 2.36579466 alat= 20.15697305 <#Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000394 rnuc= 0.00000000 r(2)= 0.00000998 r(245)= 0.1754 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 490 imt= 349 rws= 3.51307263 rmt= 2.35620000 rmtnew= 2.36579477 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000394 rnuc= 0.00000000 r(2)= 0.00000998 r(245)= 0.1754 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 490 imt= 349 rws= 3.51307263 rmt= 2.35620000 rmtnew= 2.36579477 alat= 20.15697305 <#Vac0 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000394 rnuc= 0.00000000 r(2)= 0.00000998 r(245)= 0.1754 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 490 imt= 349 rws= 3.51307263 rmt= 2.35620000 rmtnew= 2.36579477 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000394 rnuc= 0.00000000 r(2)= 0.00000998 r(245)= 0.1754 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 490 imt= 349 rws= 3.51307263 rmt= 2.35620000 rmtnew= 2.36579477 alat= 20.15697305 <#Sb51 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z=51.00 a= 0.0250 b= 0.000417 rnuc= 0.00010595 r(2)= 0.00001055 r(250)= 0.2101 drdi(1)= 0.00001042 drdi(irws)= 0.012502 irws= 501 imt= 349 rws= 3.51307263 rmt= 2.49480000 rmtnew= 2.50080873 alat= 20.15697305 rmesh z=51.00 a= 0.0250 b= 0.000417 rnuc= 0.00010595 r(2)= 0.00001055 r(250)= 0.2101 drdi(1)= 0.00001042 drdi(irws)= 0.012502 irws= 501 imt= 349 rws= 3.51307263 rmt= 2.49480000 rmtnew= 2.50080873 alat= 20.15697305 <#Sb51 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z=51.00 a= 0.0250 b= 0.000417 rnuc= 0.00010595 r(2)= 0.00001055 r(250)= 0.2101 drdi(1)= 0.00001042 drdi(irws)= 0.012502 irws= 501 imt= 349 rws= 3.51307263 rmt= 2.49480000 rmtnew= 2.50080873 alat= 20.15697305 rmesh z=51.00 a= 0.0250 b= 0.000417 rnuc= 0.00010595 r(2)= 0.00001055 r(250)= 0.2101 drdi(1)= 0.00001042 drdi(irws)= 0.012502 irws= 501 imt= 349 rws= 3.51307263 rmt= 2.49480000 rmtnew= 2.50080873 alat= 20.15697305 <#Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000378 rnuc= 0.00000000 r(2)= 0.00000958 r(266)= 0.2848 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 533 imt= 349 rws= 3.59902755 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000378 rnuc= 0.00000000 r(2)= 0.00000958 r(266)= 0.2848 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 533 imt= 349 rws= 3.59902755 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 <#Vac0 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000378 rnuc= 0.00000000 r(2)= 0.00000958 r(266)= 0.2848 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 533 imt= 349 rws= 3.59902755 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000378 rnuc= 0.00000000 r(2)= 0.00000958 r(266)= 0.2848 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 533 imt= 349 rws= 3.59902755 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 <#Te52 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z=52.00 a= 0.0250 b= 0.000378 rnuc= 0.00010664 r(2)= 0.00000958 r(260)= 0.2451 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 520 imt= 349 rws= 3.59902752 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 rmesh z=52.00 a= 0.0250 b= 0.000378 rnuc= 0.00010664 r(2)= 0.00000958 r(260)= 0.2451 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 520 imt= 349 rws= 3.59902752 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 <#Te52 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z=52.00 a= 0.0250 b= 0.000378 rnuc= 0.00010664 r(2)= 0.00000958 r(260)= 0.2451 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 520 imt= 349 rws= 3.59902752 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 rmesh z=52.00 a= 0.0250 b= 0.000378 rnuc= 0.00010664 r(2)= 0.00000958 r(260)= 0.2451 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 520 imt= 349 rws= 3.59902752 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 <#Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000430 rnuc= 0.00000000 r(2)= 0.00001089 r(242)= 0.1775 drdi(1)= 0.00001075 drdi(irws)= 0.008072 irws= 484 imt= 349 rws= 3.59902752 rmt= 2.57400000 rmtnew= 2.58145025 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000430 rnuc= 0.00000000 r(2)= 0.00001089 r(242)= 0.1775 drdi(1)= 0.00001075 drdi(irws)= 0.008072 irws= 484 imt= 349 rws= 3.59902752 rmt= 2.57400000 rmtnew= 2.58145025 alat= 20.15697305 <#Vac0 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000430 rnuc= 0.00000000 r(2)= 0.00001089 r(242)= 0.1775 drdi(1)= 0.00001075 drdi(irws)= 0.008072 irws= 484 imt= 349 rws= 3.59902752 rmt= 2.57400000 rmtnew= 2.58145025 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000430 rnuc= 0.00000000 r(2)= 0.00001089 r(242)= 0.1775 drdi(1)= 0.00001075 drdi(irws)= 0.008072 irws= 484 imt= 349 rws= 3.59902752 rmt= 2.57400000 rmtnew= 2.58145025 alat= 20.15697305 <#Te52 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z=52.00 a= 0.0250 b= 0.000378 rnuc= 0.00010664 r(2)= 0.00000958 r(260)= 0.2451 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 520 imt= 349 rws= 3.59902753 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 rmesh z=52.00 a= 0.0250 b= 0.000378 rnuc= 0.00010664 r(2)= 0.00000958 r(260)= 0.2451 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 520 imt= 349 rws= 3.59902753 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 <#Te52 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z=52.00 a= 0.0250 b= 0.000378 rnuc= 0.00010664 r(2)= 0.00000958 r(260)= 0.2451 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 520 imt= 349 rws= 3.59902753 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 rmesh z=52.00 a= 0.0250 b= 0.000378 rnuc= 0.00010664 r(2)= 0.00000958 r(260)= 0.2451 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 520 imt= 349 rws= 3.59902753 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 <#Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000378 rnuc= 0.00000000 r(2)= 0.00000958 r(266)= 0.2848 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 533 imt= 349 rws= 3.59902755 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000378 rnuc= 0.00000000 r(2)= 0.00000958 r(266)= 0.2848 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 533 imt= 349 rws= 3.59902755 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 <#Vac0 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000378 rnuc= 0.00000000 r(2)= 0.00000958 r(266)= 0.2848 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 533 imt= 349 rws= 3.59902755 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000378 rnuc= 0.00000000 r(2)= 0.00000958 r(266)= 0.2848 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 533 imt= 349 rws= 3.59902755 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 <#Sb51 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z=51.00 a= 0.0250 b= 0.000417 rnuc= 0.00010595 r(2)= 0.00001055 r(250)= 0.2101 drdi(1)= 0.00001042 drdi(irws)= 0.012502 irws= 501 imt= 349 rws= 3.51307262 rmt= 2.49480000 rmtnew= 2.50080882 alat= 20.15697305 rmesh z=51.00 a= 0.0250 b= 0.000417 rnuc= 0.00010595 r(2)= 0.00001055 r(250)= 0.2101 drdi(1)= 0.00001042 drdi(irws)= 0.012502 irws= 501 imt= 349 rws= 3.51307262 rmt= 2.49480000 rmtnew= 2.50080882 alat= 20.15697305 <#Sb51 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z=51.00 a= 0.0250 b= 0.000417 rnuc= 0.00010595 r(2)= 0.00001055 r(250)= 0.2101 drdi(1)= 0.00001042 drdi(irws)= 0.012502 irws= 501 imt= 349 rws= 3.51307262 rmt= 2.49480000 rmtnew= 2.50080882 alat= 20.15697305 rmesh z=51.00 a= 0.0250 b= 0.000417 rnuc= 0.00010595 r(2)= 0.00001055 r(250)= 0.2101 drdi(1)= 0.00001042 drdi(irws)= 0.012502 irws= 501 imt= 349 rws= 3.51307262 rmt= 2.49480000 rmtnew= 2.50080882 alat= 20.15697305 <#Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000394 rnuc= 0.00000000 r(2)= 0.00000998 r(245)= 0.1754 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 490 imt= 349 rws= 3.51307262 rmt= 2.35620000 rmtnew= 2.36579466 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000394 rnuc= 0.00000000 r(2)= 0.00000998 r(245)= 0.1754 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 490 imt= 349 rws= 3.51307262 rmt= 2.35620000 rmtnew= 2.36579466 alat= 20.15697305 <#Vac0 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000394 rnuc= 0.00000000 r(2)= 0.00000998 r(245)= 0.1754 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 490 imt= 349 rws= 3.51307262 rmt= 2.35620000 rmtnew= 2.36579466 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000394 rnuc= 0.00000000 r(2)= 0.00000998 r(245)= 0.1754 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 490 imt= 349 rws= 3.51307262 rmt= 2.35620000 rmtnew= 2.36579466 alat= 20.15697305 <#Te52 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z=52.00 a= 0.0250 b= 0.000394 rnuc= 0.00010664 r(2)= 0.00000998 r(242)= 0.1627 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 484 imt= 349 rws= 3.51307262 rmt= 2.35620000 rmtnew= 2.36579466 alat= 20.15697305 rmesh z=52.00 a= 0.0250 b= 0.000394 rnuc= 0.00010664 r(2)= 0.00000998 r(242)= 0.1627 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 484 imt= 349 rws= 3.51307262 rmt= 2.35620000 rmtnew= 2.36579466 alat= 20.15697305 <#Te52 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z=52.00 a= 0.0250 b= 0.000394 rnuc= 0.00010664 r(2)= 0.00000998 r(242)= 0.1627 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 484 imt= 349 rws= 3.51307262 rmt= 2.35620000 rmtnew= 2.36579466 alat= 20.15697305 rmesh z=52.00 a= 0.0250 b= 0.000394 rnuc= 0.00010664 r(2)= 0.00000998 r(242)= 0.1627 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 484 imt= 349 rws= 3.51307262 rmt= 2.35620000 rmtnew= 2.36579466 alat= 20.15697305 <#Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000394 rnuc= 0.00000000 r(2)= 0.00000998 r(245)= 0.1754 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 490 imt= 349 rws= 3.51307263 rmt= 2.35620000 rmtnew= 2.36579477 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000394 rnuc= 0.00000000 r(2)= 0.00000998 r(245)= 0.1754 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 490 imt= 349 rws= 3.51307263 rmt= 2.35620000 rmtnew= 2.36579477 alat= 20.15697305 <#Vac0 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000394 rnuc= 0.00000000 r(2)= 0.00000998 r(245)= 0.1754 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 490 imt= 349 rws= 3.51307263 rmt= 2.35620000 rmtnew= 2.36579477 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000394 rnuc= 0.00000000 r(2)= 0.00000998 r(245)= 0.1754 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 490 imt= 349 rws= 3.51307263 rmt= 2.35620000 rmtnew= 2.36579477 alat= 20.15697305 <#Sb51 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z=51.00 a= 0.0250 b= 0.000417 rnuc= 0.00010595 r(2)= 0.00001055 r(250)= 0.2101 drdi(1)= 0.00001042 drdi(irws)= 0.012502 irws= 501 imt= 349 rws= 3.51307263 rmt= 2.49480000 rmtnew= 2.50080873 alat= 20.15697305 rmesh z=51.00 a= 0.0250 b= 0.000417 rnuc= 0.00010595 r(2)= 0.00001055 r(250)= 0.2101 drdi(1)= 0.00001042 drdi(irws)= 0.012502 irws= 501 imt= 349 rws= 3.51307263 rmt= 2.49480000 rmtnew= 2.50080873 alat= 20.15697305 <#Sb51 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z=51.00 a= 0.0250 b= 0.000417 rnuc= 0.00010595 r(2)= 0.00001055 r(250)= 0.2101 drdi(1)= 0.00001042 drdi(irws)= 0.012502 irws= 501 imt= 349 rws= 3.51307263 rmt= 2.49480000 rmtnew= 2.50080873 alat= 20.15697305 rmesh z=51.00 a= 0.0250 b= 0.000417 rnuc= 0.00010595 r(2)= 0.00001055 r(250)= 0.2101 drdi(1)= 0.00001042 drdi(irws)= 0.012502 irws= 501 imt= 349 rws= 3.51307263 rmt= 2.49480000 rmtnew= 2.50080873 alat= 20.15697305 <#Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000378 rnuc= 0.00000000 r(2)= 0.00000958 r(266)= 0.2848 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 533 imt= 349 rws= 3.59902755 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000378 rnuc= 0.00000000 r(2)= 0.00000958 r(266)= 0.2848 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 533 imt= 349 rws= 3.59902755 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 <#Vac0 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000378 rnuc= 0.00000000 r(2)= 0.00000958 r(266)= 0.2848 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 533 imt= 349 rws= 3.59902755 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000378 rnuc= 0.00000000 r(2)= 0.00000958 r(266)= 0.2848 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 533 imt= 349 rws= 3.59902755 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 <#Te52 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z=52.00 a= 0.0250 b= 0.000378 rnuc= 0.00010664 r(2)= 0.00000958 r(260)= 0.2451 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 520 imt= 349 rws= 3.59902752 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 rmesh z=52.00 a= 0.0250 b= 0.000378 rnuc= 0.00010664 r(2)= 0.00000958 r(260)= 0.2451 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 520 imt= 349 rws= 3.59902752 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 <#Te52 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z=52.00 a= 0.0250 b= 0.000378 rnuc= 0.00010664 r(2)= 0.00000958 r(260)= 0.2451 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 520 imt= 349 rws= 3.59902752 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 rmesh z=52.00 a= 0.0250 b= 0.000378 rnuc= 0.00010664 r(2)= 0.00000958 r(260)= 0.2451 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 520 imt= 349 rws= 3.59902752 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 <#Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000430 rnuc= 0.00000000 r(2)= 0.00001089 r(242)= 0.1775 drdi(1)= 0.00001075 drdi(irws)= 0.008072 irws= 484 imt= 349 rws= 3.59902752 rmt= 2.57400000 rmtnew= 2.58145025 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000430 rnuc= 0.00000000 r(2)= 0.00001089 r(242)= 0.1775 drdi(1)= 0.00001075 drdi(irws)= 0.008072 irws= 484 imt= 349 rws= 3.59902752 rmt= 2.57400000 rmtnew= 2.58145025 alat= 20.15697305 <#Vac0 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000430 rnuc= 0.00000000 r(2)= 0.00001089 r(242)= 0.1775 drdi(1)= 0.00001075 drdi(irws)= 0.008072 irws= 484 imt= 349 rws= 3.59902752 rmt= 2.57400000 rmtnew= 2.58145025 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000430 rnuc= 0.00000000 r(2)= 0.00001089 r(242)= 0.1775 drdi(1)= 0.00001075 drdi(irws)= 0.008072 irws= 484 imt= 349 rws= 3.59902752 rmt= 2.57400000 rmtnew= 2.58145025 alat= 20.15697305 <#Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000378 rnuc= 0.00000000 r(2)= 0.00000958 r(260)= 0.2451 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 520 imt= 349 rws= 3.59902753 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000378 rnuc= 0.00000000 r(2)= 0.00000958 r(260)= 0.2451 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 520 imt= 349 rws= 3.59902753 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 <#Vac0 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000378 rnuc= 0.00000000 r(2)= 0.00000958 r(260)= 0.2451 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 520 imt= 349 rws= 3.59902753 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000378 rnuc= 0.00000000 r(2)= 0.00000958 r(260)= 0.2451 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 520 imt= 349 rws= 3.59902753 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 <#Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000378 rnuc= 0.00000000 r(2)= 0.00000958 r(266)= 0.2848 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 533 imt= 349 rws= 3.59902755 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000378 rnuc= 0.00000000 r(2)= 0.00000958 r(266)= 0.2848 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 533 imt= 349 rws= 3.59902755 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 <#Vac0 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000378 rnuc= 0.00000000 r(2)= 0.00000958 r(266)= 0.2848 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 533 imt= 349 rws= 3.59902755 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000378 rnuc= 0.00000000 r(2)= 0.00000958 r(266)= 0.2848 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 533 imt= 349 rws= 3.59902755 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 <#Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000417 rnuc= 0.00000000 r(2)= 0.00001055 r(250)= 0.2101 drdi(1)= 0.00001042 drdi(irws)= 0.012502 irws= 501 imt= 349 rws= 3.51307262 rmt= 2.49480000 rmtnew= 2.50080882 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000417 rnuc= 0.00000000 r(2)= 0.00001055 r(250)= 0.2101 drdi(1)= 0.00001042 drdi(irws)= 0.012502 irws= 501 imt= 349 rws= 3.51307262 rmt= 2.49480000 rmtnew= 2.50080882 alat= 20.15697305 <#Vac0 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000417 rnuc= 0.00000000 r(2)= 0.00001055 r(250)= 0.2101 drdi(1)= 0.00001042 drdi(irws)= 0.012502 irws= 501 imt= 349 rws= 3.51307262 rmt= 2.49480000 rmtnew= 2.50080882 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000417 rnuc= 0.00000000 r(2)= 0.00001055 r(250)= 0.2101 drdi(1)= 0.00001042 drdi(irws)= 0.012502 irws= 501 imt= 349 rws= 3.51307262 rmt= 2.49480000 rmtnew= 2.50080882 alat= 20.15697305 <#Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000394 rnuc= 0.00000000 r(2)= 0.00000998 r(245)= 0.1754 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 490 imt= 349 rws= 3.51307262 rmt= 2.35620000 rmtnew= 2.36579466 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000394 rnuc= 0.00000000 r(2)= 0.00000998 r(245)= 0.1754 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 490 imt= 349 rws= 3.51307262 rmt= 2.35620000 rmtnew= 2.36579466 alat= 20.15697305 <#Vac0 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000394 rnuc= 0.00000000 r(2)= 0.00000998 r(245)= 0.1754 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 490 imt= 349 rws= 3.51307262 rmt= 2.35620000 rmtnew= 2.36579466 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000394 rnuc= 0.00000000 r(2)= 0.00000998 r(245)= 0.1754 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 490 imt= 349 rws= 3.51307262 rmt= 2.35620000 rmtnew= 2.36579466 alat= 20.15697305 <#Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000394 rnuc= 0.00000000 r(2)= 0.00000998 r(242)= 0.1627 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 484 imt= 349 rws= 3.51307262 rmt= 2.35620000 rmtnew= 2.36579466 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000394 rnuc= 0.00000000 r(2)= 0.00000998 r(242)= 0.1627 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 484 imt= 349 rws= 3.51307262 rmt= 2.35620000 rmtnew= 2.36579466 alat= 20.15697305 <#Vac0 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000394 rnuc= 0.00000000 r(2)= 0.00000998 r(242)= 0.1627 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 484 imt= 349 rws= 3.51307262 rmt= 2.35620000 rmtnew= 2.36579466 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000394 rnuc= 0.00000000 r(2)= 0.00000998 r(242)= 0.1627 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 484 imt= 349 rws= 3.51307262 rmt= 2.35620000 rmtnew= 2.36579466 alat= 20.15697305 <#Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000394 rnuc= 0.00000000 r(2)= 0.00000998 r(245)= 0.1754 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 490 imt= 349 rws= 3.51307263 rmt= 2.35620000 rmtnew= 2.36579477 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000394 rnuc= 0.00000000 r(2)= 0.00000998 r(245)= 0.1754 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 490 imt= 349 rws= 3.51307263 rmt= 2.35620000 rmtnew= 2.36579477 alat= 20.15697305 <#Vac0 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000394 rnuc= 0.00000000 r(2)= 0.00000998 r(245)= 0.1754 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 490 imt= 349 rws= 3.51307263 rmt= 2.35620000 rmtnew= 2.36579477 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000394 rnuc= 0.00000000 r(2)= 0.00000998 r(245)= 0.1754 drdi(1)= 0.00000985 drdi(irws)= 0.008023 irws= 490 imt= 349 rws= 3.51307263 rmt= 2.35620000 rmtnew= 2.36579477 alat= 20.15697305 <#Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000417 rnuc= 0.00000000 r(2)= 0.00001055 r(250)= 0.2101 drdi(1)= 0.00001042 drdi(irws)= 0.012502 irws= 501 imt= 349 rws= 3.51307263 rmt= 2.49480000 rmtnew= 2.50080873 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000417 rnuc= 0.00000000 r(2)= 0.00001055 r(250)= 0.2101 drdi(1)= 0.00001042 drdi(irws)= 0.012502 irws= 501 imt= 349 rws= 3.51307263 rmt= 2.49480000 rmtnew= 2.50080873 alat= 20.15697305 <#Vac0 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000417 rnuc= 0.00000000 r(2)= 0.00001055 r(250)= 0.2101 drdi(1)= 0.00001042 drdi(irws)= 0.012502 irws= 501 imt= 349 rws= 3.51307263 rmt= 2.49480000 rmtnew= 2.50080873 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000417 rnuc= 0.00000000 r(2)= 0.00001055 r(250)= 0.2101 drdi(1)= 0.00001042 drdi(irws)= 0.012502 irws= 501 imt= 349 rws= 3.51307263 rmt= 2.49480000 rmtnew= 2.50080873 alat= 20.15697305 <#Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000378 rnuc= 0.00000000 r(2)= 0.00000958 r(266)= 0.2848 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 533 imt= 349 rws= 3.59902755 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000378 rnuc= 0.00000000 r(2)= 0.00000958 r(266)= 0.2848 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 533 imt= 349 rws= 3.59902755 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 <#Vac0 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000378 rnuc= 0.00000000 r(2)= 0.00000958 r(266)= 0.2848 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 533 imt= 349 rws= 3.59902755 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000378 rnuc= 0.00000000 r(2)= 0.00000958 r(266)= 0.2848 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 533 imt= 349 rws= 3.59902755 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 <#Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000378 rnuc= 0.00000000 r(2)= 0.00000958 r(260)= 0.2451 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 520 imt= 349 rws= 3.59902752 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000378 rnuc= 0.00000000 r(2)= 0.00000958 r(260)= 0.2451 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 520 imt= 349 rws= 3.59902752 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 <#Vac0 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000378 rnuc= 0.00000000 r(2)= 0.00000958 r(260)= 0.2451 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 520 imt= 349 rws= 3.59902752 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000378 rnuc= 0.00000000 r(2)= 0.00000958 r(260)= 0.2451 drdi(1)= 0.00000946 drdi(irws)= 0.003070 irws= 520 imt= 349 rws= 3.59902752 rmt= 2.26710000 rmtnew= 2.27084890 alat= 20.15697305 <#Vac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000430 rnuc= 0.00000000 r(2)= 0.00001089 r(242)= 0.1775 drdi(1)= 0.00001075 drdi(irws)= 0.008072 irws= 484 imt= 349 rws= 3.59902752 rmt= 2.57400000 rmtnew= 2.58145025 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000430 rnuc= 0.00000000 r(2)= 0.00001089 r(242)= 0.1775 drdi(1)= 0.00001075 drdi(irws)= 0.008072 irws= 484 imt= 349 rws= 3.59902752 rmt= 2.57400000 rmtnew= 2.58145025 alat= 20.15697305 <#Vac0 POTENTIAL SPIN UP exc: Vosko,Wilk,Nusair #serial: kkrjm_ rmesh z= 0.00 a= 0.0250 b= 0.000430 rnuc= 0.00000000 r(2)= 0.00001089 r(242)= 0.1775 drdi(1)= 0.00001075 drdi(irws)= 0.008072 irws= 484 imt= 349 rws= 3.59902752 rmt= 2.57400000 rmtnew= 2.58145025 alat= 20.15697305 rmesh z= 0.00 a= 0.0250 b= 0.000430 rnuc= 0.00000000 r(2)= 0.00001089 r(242)= 0.1775 drdi(1)= 0.00001075 drdi(irws)= 0.008072 irws= 484 imt= 349 rws= 3.59902752 rmt= 2.57400000 rmtnew= 2.58145025 alat= 20.15697305 Doing calculation with potential: 7708288e18e7971f33e509e0b9fa8176 potential Doing calculation with shapefun: b1e92e3cdfef305ecceec451aea55161 shapefun =============================================================================== EPATHTB: generates a complex E contour =============================================================================== E min = -1.200000 (Ry) Fermi energy = 0.749915 (Ry) E max = 0.749915 (Ry) Temperature = 473.000000 (K ) -------------------------------------------------------------- GF integration rectangular contour ( ImE > 0 ) Number of energy points : 60 poles = 7 contour: N1 = 7, N2 = 40, N3 = 6 >>> SHAPE : IMAXSH(2310),NGSHD : 60000 =============================================================================== MADELUNG2D: setting 2D Madelung coefficients =============================================================================== < LATTICE2D > : generating direct/reciprocal lattice vectors R max = 302.35460 (a.u.) G max = 44.64956 (1/a.u.) Real space... ...sorting 5527 vectors... ...done. Reciprocal space... ...sorting 8245 vectors... ...done. vectors shells max. R ------------------------------ Direct lattice 5527 1116 302.16562 Recipr. lattice 8245 1988 44.62491 ------------------------------ < EWALD2D > : calculating 2D-lattice sums inside the slab =============================================================================== BZKINT0: finding symmetry, setting BZ integration =============================================================================== < FINDGROUP > : Finding symmetry operations ------------------------------------------------------------ surface symmetries found for this lattice: 6 ------------------------------------------------------------ E IC2x C3z C3z-1 IC2A IC2B ------------------------------------------------------------ Test option < fullBZ > or Run option < NEWSOSOL >: overriding NSYMAT, generate full BZ k-mesh < BZKMESH > : creating k-mesh, write to file kpoints number of different k-meshes : 4 the direct lattice 1 symmetries will be used ----------------------------------- k-mesh NofKs N kx N ky N kz vol BZ ----------------------------------- 1 1600 40 40 1 7.8155 2 784 28 28 1 7.8155 3 400 20 20 1 7.8155 4 196 14 14 1 7.8155 ----------------------------------- : rotation matrices acting on t/G/tau --------------------------------------------------------- ISYM INV Euler angles Unitarity --------------------------------------------------------- 1 E 0 0.00000 0.00000 0.00000 T --------------------------------------------------------- < GFSHELLS > : setting up indices of the GF blocks Different shells for GF calculation : 80 < GFMASK > : set KKR matrix inversion algorithm INVERSION algorithm used : BANDED MATRIX (slab) =============================================================================== < KKR0 finished > =============================================================================== create_newcomms_group_ie input: 240 60 4 ================================================== MPI parallelization: use 240 ranks create processor array of size 4 x 60 N_E <---------------> ^ ( | | | | | | | ) | ( | | | | | | | ) N_at | ( | | | | | | | ) | ( | | | | | | | ) v ( | | | | | | | ) PK!\g@masci_tools/tests/files/kkr/import_calc_old_style/output.000.txt# serial: kkrjm_v2.2_mpi-rwth_20170912160859 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 20, #of points= 20 Task 1 treats points 21 to 40, #of points= 20 Task 2 treats points 41 to 60, #of points= 20 Task 3 treats points 61 to 80, #of points= 20 ========================================== atom: 1 NSRA: 2 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 1, #of points= 1 Task 1 treats points 2 to 2, #of points= 1 Task 2 treats points 3 to 3, #of points= 1 Task 3 treats points 4 to 4, #of points= 1 Task 4 treats points 5 to 5, #of points= 1 Task 5 treats points 6 to 6, #of points= 1 Task 6 treats points 7 to 7, #of points= 1 Task 7 treats points 8 to 8, #of points= 1 Task 8 treats points 9 to 9, #of points= 1 Task 9 treats points 10 to 10, #of points= 1 Task 10 treats points 11 to 11, #of points= 1 Task 11 treats points 12 to 12, #of points= 1 Task 12 treats points 13 to 13, #of points= 1 Task 13 treats points 14 to 14, #of points= 1 Task 14 treats points 15 to 15, #of points= 1 Task 15 treats points 16 to 16, #of points= 1 Task 16 treats points 17 to 17, #of points= 1 Task 17 treats points 18 to 18, #of points= 1 Task 18 treats points 19 to 19, #of points= 1 Task 19 treats points 20 to 20, #of points= 1 Task 20 treats points 21 to 21, #of points= 1 Task 21 treats points 22 to 22, #of points= 1 Task 22 treats points 23 to 23, #of points= 1 Task 23 treats points 24 to 24, #of points= 1 Task 24 treats points 25 to 25, #of points= 1 Task 25 treats points 26 to 26, #of points= 1 Task 26 treats points 27 to 27, #of points= 1 Task 27 treats points 28 to 28, #of points= 1 Task 28 treats points 29 to 29, #of points= 1 Task 29 treats points 30 to 30, #of points= 1 Task 30 treats points 31 to 31, #of points= 1 Task 31 treats points 32 to 32, #of points= 1 Task 32 treats points 33 to 33, #of points= 1 Task 33 treats points 34 to 34, #of points= 1 Task 34 treats points 35 to 35, #of points= 1 Task 35 treats points 36 to 36, #of points= 1 Task 36 treats points 37 to 37, #of points= 1 Task 37 treats points 38 to 38, #of points= 1 Task 38 treats points 39 to 39, #of points= 1 Task 39 treats points 40 to 40, #of points= 1 Task 40 treats points 41 to 41, #of points= 1 Task 41 treats points 42 to 42, #of points= 1 Task 42 treats points 43 to 43, #of points= 1 Task 43 treats points 44 to 44, #of points= 1 Task 44 treats points 45 to 45, #of points= 1 Task 45 treats points 46 to 46, #of points= 1 Task 46 treats points 47 to 47, #of points= 1 Task 47 treats points 48 to 48, #of points= 1 Task 48 treats points 49 to 49, #of points= 1 Task 49 treats points 50 to 50, #of points= 1 Task 50 treats points 51 to 51, #of points= 1 Task 51 treats points 52 to 52, #of points= 1 Task 52 treats points 53 to 53, #of points= 1 Task 53 treats points 54 to 54, #of points= 1 Task 54 treats points 55 to 55, #of points= 1 Task 55 treats points 56 to 56, #of points= 1 Task 56 treats points 57 to 57, #of points= 1 Task 57 treats points 58 to 58, #of points= 1 Task 58 treats points 59 to 59, #of points= 1 Task 59 treats points 60 to 60, #of points= 1 ========================================== energy: 1 (-1.20000500000000,3.352849020736792E-003) energy: 1 (-1.19999500000000,3.352849020736792E-003) atom: 2 NSRA: 2 energy: 1 (-1.20000500000000,3.352849020736792E-003) energy: 1 (-1.19999500000000,3.352849020736792E-003) atom: 3 NSRA: 2 energy: 1 (-1.20000500000000,3.352849020736792E-003) energy: 1 (-1.19999500000000,3.352849020736792E-003) atom: 4 NSRA: 2 energy: 1 (-1.20000500000000,3.352849020736792E-003) energy: 1 (-1.19999500000000,3.352849020736792E-003) atom: 5 NSRA: 2 energy: 1 (-1.20000500000000,3.352849020736792E-003) energy: 1 (-1.19999500000000,3.352849020736792E-003) atom: 6 NSRA: 2 energy: 1 (-1.20000500000000,3.352849020736792E-003) energy: 1 (-1.19999500000000,3.352849020736792E-003) atom: 7 NSRA: 2 energy: 1 (-1.20000500000000,3.352849020736792E-003) energy: 1 (-1.19999500000000,3.352849020736792E-003) atom: 8 NSRA: 2 energy: 1 (-1.20000500000000,3.352849020736792E-003) energy: 1 (-1.19999500000000,3.352849020736792E-003) atom: 9 NSRA: 2 energy: 1 (-1.20000500000000,3.352849020736792E-003) energy: 1 (-1.19999500000000,3.352849020736792E-003) atom: 10 NSRA: 2 energy: 1 (-1.20000500000000,3.352849020736792E-003) energy: 1 (-1.19999500000000,3.352849020736792E-003) atom: 11 NSRA: 2 energy: 1 (-1.20000500000000,3.352849020736792E-003) energy: 1 (-1.19999500000000,3.352849020736792E-003) atom: 12 NSRA: 2 energy: 1 (-1.20000500000000,3.352849020736792E-003) energy: 1 (-1.19999500000000,3.352849020736792E-003) atom: 13 NSRA: 2 energy: 1 (-1.20000500000000,3.352849020736792E-003) energy: 1 (-1.19999500000000,3.352849020736792E-003) atom: 14 NSRA: 2 energy: 1 (-1.20000500000000,3.352849020736792E-003) energy: 1 (-1.19999500000000,3.352849020736792E-003) atom: 15 NSRA: 2 energy: 1 (-1.20000500000000,3.352849020736792E-003) energy: 1 (-1.19999500000000,3.352849020736792E-003) atom: 16 NSRA: 2 energy: 1 (-1.20000500000000,3.352849020736792E-003) energy: 1 (-1.19999500000000,3.352849020736792E-003) atom: 17 NSRA: 2 energy: 1 (-1.20000500000000,3.352849020736792E-003) energy: 1 (-1.19999500000000,3.352849020736792E-003) atom: 18 NSRA: 2 energy: 1 (-1.20000500000000,3.352849020736792E-003) energy: 1 (-1.19999500000000,3.352849020736792E-003) atom: 19 NSRA: 2 energy: 1 (-1.20000500000000,3.352849020736792E-003) energy: 1 (-1.19999500000000,3.352849020736792E-003) atom: 20 NSRA: 2 energy: 1 (-1.20000500000000,3.352849020736792E-003) energy: 1 (-1.19999500000000,3.352849020736792E-003) 0 start tbref e-loop TBREF: GREF for energy: 1 -1.20000000 0.00335285 tbref NCLS loop: 10 4 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 3, #of points= 3 Task 1 treats points 4 to 6, #of points= 3 Task 2 treats points 7 to 8, #of points= 2 Task 3 treats points 9 to 10, #of points= 2 ========================================== =============================================================================== < KKR1a finished > =============================================================================== =============================================================================== Inversion algorithm used : BANDED MATRIX (slab) =============================================================================== ************ IE = 1 ENERGY = -1.200000 0.003353 KMESH = 4 kkrmat k loop: 196 4 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 49, #of points= 49 Task 1 treats points 50 to 98, #of points= 49 Task 2 treats points 99 to 147, #of points= 49 Task 3 treats points 148 to 196, #of points= 49 ========================================== =============================================================================== < KKR1b finished > =============================================================================== PK!y2||>masci_tools/tests/files/kkr/import_calc_old_style/output.2.txt# serial: kkrjm_v2.2_mpi-rwth_20170912160859 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 20, #of points= 20 Task 1 treats points 21 to 40, #of points= 20 Task 2 treats points 41 to 60, #of points= 20 Task 3 treats points 61 to 80, #of points= 20 ========================================== atom: 1 NSRA: 2 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 1, #of points= 1 Task 1 treats points 2 to 2, #of points= 1 Task 2 treats points 3 to 3, #of points= 1 Task 3 treats points 4 to 4, #of points= 1 Task 4 treats points 5 to 5, #of points= 1 Task 5 treats points 6 to 6, #of points= 1 Task 6 treats points 7 to 7, #of points= 1 Task 7 treats points 8 to 8, #of points= 1 Task 8 treats points 9 to 9, #of points= 1 Task 9 treats points 10 to 10, #of points= 1 Task 10 treats points 11 to 11, #of points= 1 Task 11 treats points 12 to 12, #of points= 1 Task 12 treats points 13 to 13, #of points= 1 Task 13 treats points 14 to 14, #of points= 1 Task 14 treats points 15 to 15, #of points= 1 Task 15 treats points 16 to 16, #of points= 1 Task 16 treats points 17 to 17, #of points= 1 Task 17 treats points 18 to 18, #of points= 1 Task 18 treats points 19 to 19, #of points= 1 Task 19 treats points 20 to 20, #of points= 1 Task 20 treats points 21 to 21, #of points= 1 Task 21 treats points 22 to 22, #of points= 1 Task 22 treats points 23 to 23, #of points= 1 Task 23 treats points 24 to 24, #of points= 1 Task 24 treats points 25 to 25, #of points= 1 Task 25 treats points 26 to 26, #of points= 1 Task 26 treats points 27 to 27, #of points= 1 Task 27 treats points 28 to 28, #of points= 1 Task 28 treats points 29 to 29, #of points= 1 Task 29 treats points 30 to 30, #of points= 1 Task 30 treats points 31 to 31, #of points= 1 Task 31 treats points 32 to 32, #of points= 1 Task 32 treats points 33 to 33, #of points= 1 Task 33 treats points 34 to 34, #of points= 1 Task 34 treats points 35 to 35, #of points= 1 Task 35 treats points 36 to 36, #of points= 1 Task 36 treats points 37 to 37, #of points= 1 Task 37 treats points 38 to 38, #of points= 1 Task 38 treats points 39 to 39, #of points= 1 Task 39 treats points 40 to 40, #of points= 1 Task 40 treats points 41 to 41, #of points= 1 Task 41 treats points 42 to 42, #of points= 1 Task 42 treats points 43 to 43, #of points= 1 Task 43 treats points 44 to 44, #of points= 1 Task 44 treats points 45 to 45, #of points= 1 Task 45 treats points 46 to 46, #of points= 1 Task 46 treats points 47 to 47, #of points= 1 Task 47 treats points 48 to 48, #of points= 1 Task 48 treats points 49 to 49, #of points= 1 Task 49 treats points 50 to 50, #of points= 1 Task 50 treats points 51 to 51, #of points= 1 Task 51 treats points 52 to 52, #of points= 1 Task 52 treats points 53 to 53, #of points= 1 Task 53 treats points 54 to 54, #of points= 1 Task 54 treats points 55 to 55, #of points= 1 Task 55 treats points 56 to 56, #of points= 1 Task 56 treats points 57 to 57, #of points= 1 Task 57 treats points 58 to 58, #of points= 1 Task 58 treats points 59 to 59, #of points= 1 Task 59 treats points 60 to 60, #of points= 1 ========================================== energy: 1 (-1.20000500000000,3.352849020736792E-003) energy: 1 (-1.19999500000000,3.352849020736792E-003) atom: 2 NSRA: 2 energy: 1 (-1.20000500000000,3.352849020736792E-003) energy: 1 (-1.19999500000000,3.352849020736792E-003) atom: 3 NSRA: 2 energy: 1 (-1.20000500000000,3.352849020736792E-003) energy: 1 (-1.19999500000000,3.352849020736792E-003) atom: 4 NSRA: 2 energy: 1 (-1.20000500000000,3.352849020736792E-003) energy: 1 (-1.19999500000000,3.352849020736792E-003) atom: 5 NSRA: 2 energy: 1 (-1.20000500000000,3.352849020736792E-003) energy: 1 (-1.19999500000000,3.352849020736792E-003) atom: 6 NSRA: 2 energy: 1 (-1.20000500000000,3.352849020736792E-003) energy: 1 (-1.19999500000000,3.352849020736792E-003) atom: 7 NSRA: 2 energy: 1 (-1.20000500000000,3.352849020736792E-003) energy: 1 (-1.19999500000000,3.352849020736792E-003) atom: 8 NSRA: 2 energy: 1 (-1.20000500000000,3.352849020736792E-003) energy: 1 (-1.19999500000000,3.352849020736792E-003) atom: 9 NSRA: 2 energy: 1 (-1.20000500000000,3.352849020736792E-003) energy: 1 (-1.19999500000000,3.352849020736792E-003) atom: 10 NSRA: 2 energy: 1 (-1.20000500000000,3.352849020736792E-003) energy: 1 (-1.19999500000000,3.352849020736792E-003) atom: 11 NSRA: 2 energy: 1 (-1.20000500000000,3.352849020736792E-003) energy: 1 (-1.19999500000000,3.352849020736792E-003) atom: 12 NSRA: 2 energy: 1 (-1.20000500000000,3.352849020736792E-003) energy: 1 (-1.19999500000000,3.352849020736792E-003) atom: 13 NSRA: 2 energy: 1 (-1.20000500000000,3.352849020736792E-003) energy: 1 (-1.19999500000000,3.352849020736792E-003) atom: 14 NSRA: 2 energy: 1 (-1.20000500000000,3.352849020736792E-003) energy: 1 (-1.19999500000000,3.352849020736792E-003) atom: 15 NSRA: 2 energy: 1 (-1.20000500000000,3.352849020736792E-003) energy: 1 (-1.19999500000000,3.352849020736792E-003) atom: 16 NSRA: 2 energy: 1 (-1.20000500000000,3.352849020736792E-003) energy: 1 (-1.19999500000000,3.352849020736792E-003) atom: 17 NSRA: 2 energy: 1 (-1.20000500000000,3.352849020736792E-003) energy: 1 (-1.19999500000000,3.352849020736792E-003) atom: 18 NSRA: 2 energy: 1 (-1.20000500000000,3.352849020736792E-003) energy: 1 (-1.19999500000000,3.352849020736792E-003) atom: 19 NSRA: 2 energy: 1 (-1.20000500000000,3.352849020736792E-003) energy: 1 (-1.19999500000000,3.352849020736792E-003) atom: 20 NSRA: 2 energy: 1 (-1.20000500000000,3.352849020736792E-003) energy: 1 (-1.19999500000000,3.352849020736792E-003) 0 start tbref e-loop TBREF: GREF for energy: 1 -1.20000000 0.00335285 tbref NCLS loop: 10 4 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 3, #of points= 3 Task 1 treats points 4 to 6, #of points= 3 Task 2 treats points 7 to 8, #of points= 2 Task 3 treats points 9 to 10, #of points= 2 ========================================== =============================================================================== < KKR1a finished > =============================================================================== =============================================================================== Inversion algorithm used : BANDED MATRIX (slab) =============================================================================== ************ IE = 1 ENERGY = -1.200000 0.003353 KMESH = 4 kkrmat k loop: 196 4 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 49, #of points= 49 Task 1 treats points 50 to 98, #of points= 49 Task 2 treats points 99 to 147, #of points= 49 Task 3 treats points 148 to 196, #of points= 49 ========================================== =============================================================================== < KKR1b finished > =============================================================================== Valence charge from Lloyds formula: 336.000383218778 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 20, #of points= 20 Task 1 treats points 21 to 40, #of points= 20 Task 2 treats points 41 to 60, #of points= 20 Task 3 treats points 61 to 80, #of points= 20 ========================================== atom: 1 energy: 1 (-1.20000000000000,3.352849020736792E-003) moment 0 -1.434884482232052E-025 5.288359594870305E-026 2.112893193739751E-015 0.000000000000000E+000 0.000000000000000E+000 atom: 2 energy: 1 (-1.20000000000000,3.352849020736792E-003) moment 0 -5.717117771829261E-025 2.823004129583463E-025 -1.443289932012704E-015 0.000000000000000E+000 0.000000000000000E+000 atom: 3 energy: 1 (-1.20000000000000,3.352849020736792E-003) moment 0 -3.953453347596055E-024 8.724726197916495E-025 -1.526556658859590E-016 0.000000000000000E+000 0.000000000000000E+000 atom: 4 energy: 1 (-1.20000000000000,3.352849020736792E-003) moment 0 -4.898482712826574E-023 3.160311563077898E-023 2.584737979205443E-015 0.000000000000000E+000 0.000000000000000E+000 atom: 5 energy: 1 (-1.20000000000000,3.352849020736792E-003) moment 0 3.860298674765068E-022 1.304648517453304E-022 -1.831867990631508E-015 0.000000000000000E+000 0.000000000000000E+000 atom: 6 energy: 1 (-1.20000000000000,3.352849020736792E-003) moment 0 2.847891042519970E-023 6.646351184071039E-022 -2.883110417073453E-015 0.000000000000000E+000 0.000000000000000E+000 atom: 7 energy: 1 (-1.20000000000000,3.352849020736792E-003) moment 0 4.692558501081827E-020 1.481084914300923E-020 1.783295733304158E-015 0.000000000000000E+000 0.000000000000000E+000 atom: 8 energy: 1 (-1.20000000000000,3.352849020736792E-003) moment 0 9.601651144051004E-018 5.767774156801501E-020 -2.245426067304379E-014 0.000000000000000E+000 0.000000000000000E+000 atom: 9 energy: 1 (-1.20000000000000,3.352849020736792E-003) moment 0 7.348104772119899E-018 4.582037173592400E-019 -1.237898672457050E-014 0.000000000000000E+000 0.000000000000000E+000 atom: 10 energy: 1 (-1.20000000000000,3.352849020736792E-003) moment 0 -8.497564313119625E-018 3.506160079516358E-018 -1.517119763150276E-013 0.000000000000000E+000 0.000000000000000E+000 atom: 11 energy: 1 (-1.20000000000000,3.352849020736792E-003) moment 0 4.392396002723271E-016 -6.827087650905901E-017 1.958433415438776E-013 0.000000000000000E+000 0.000000000000000E+000 atom: 12 energy: 1 (-1.20000000000000,3.352849020736792E-003) moment 0 -1.003871726008936E-017 -1.853719258057064E-017 -4.962696920074450E-014 0.000000000000000E+000 0.000000000000000E+000 atom: 13 energy: 1 (-1.20000000000000,3.352849020736792E-003) moment 0 -1.170273062962568E-017 7.715730854745634E-017 -7.642775301519578E-013 0.000000000000000E+000 0.000000000000000E+000 atom: 14 energy: 1 (-1.20000000000000,3.352849020736792E-003) moment 0 2.122661569175168E-018 -1.623180016211604E-018 1.652011860642233E-013 0.000000000000000E+000 0.000000000000000E+000 atom: 15 energy: 1 (-1.20000000000000,3.352849020736792E-003) moment 0 -1.401131100139204E-017 -9.144319705249721E-018 4.352074256530614E-014 0.000000000000000E+000 0.000000000000000E+000 atom: 16 energy: 1 (-1.20000000000000,3.352849020736792E-003) moment 0 9.061046438080099E-018 -6.304411682187986E-018 4.862776847858186E-014 0.000000000000000E+000 0.000000000000000E+000 atom: 17 energy: 1 (-1.20000000000000,3.352849020736792E-003) moment 0 -3.686642419735912E-017 -6.867556025125222E-017 1.634248292248230E-013 0.000000000000000E+000 0.000000000000000E+000 atom: 18 energy: 1 (-1.20000000000000,3.352849020736792E-003) moment 0 -2.890267921472915E-017 4.010409321620240E-018 2.899902540320909E-013 0.000000000000000E+000 0.000000000000000E+000 atom: 19 energy: 1 (-1.20000000000000,3.352849020736792E-003) moment 0 -1.904874448841094E-016 3.118293146209890E-018 -7.145395386487507E-013 0.000000000000000E+000 0.000000000000000E+000 atom: 20 energy: 1 (-1.20000000000000,3.352849020736792E-003) moment 0 5.288225968822313E-018 -5.441224778983138E-018 3.064215547965432E-013 0.000000000000000E+000 0.000000000000000E+000 Information on renormalization by Lloyds formula RENORM_LLY: Complex renormalization factor per energy: IE Spin 1 (down) Spin 2 (up) 1 0.956425635391 0.956425635391 2 0.955216380003 0.955216380003 3 0.949223325837 0.949223325837 4 0.930553824617 0.930553824617 5 0.871360098270 0.871360098270 6 0.488679571023 0.488679571023 7 1.620899895830 1.620899895830 8 0.998964765764 0.998964765764 9 0.998940448891 0.998940448891 10 0.998895237775 0.998895237775 11 0.998826854896 0.998826854896 12 0.998732406822 0.998732406822 13 0.998608822096 0.998608822096 14 0.998453043447 0.998453043447 15 0.998262226587 0.998262226587 16 0.998033497724 0.998033497724 17 0.997764002648 0.997764002648 18 0.997449954653 0.997449954653 19 0.997086578135 0.997086578135 20 0.996666493153 0.996666493153 21 0.996179365675 0.996179365675 22 0.995610073106 0.995610073106 23 0.994938420938 0.994938420938 24 0.994139219449 0.994139219449 25 0.993186499398 0.993186499398 26 0.992073817102 0.992073817102 27 0.990876797155 0.990876797155 28 0.989854858412 0.989854858412 29 0.989314712106 0.989314712106 30 0.989406362780 0.989406362780 31 0.990064493883 0.990064493883 32 0.990675589462 0.990675589462 33 0.991126503690 0.991126503690 34 0.991677925324 0.991677925324 35 0.992182453359 0.992182453359 36 0.992482715885 0.992482715885 37 0.992692912064 0.992692912064 38 0.992915085301 0.992915085301 39 0.993121760832 0.993121760832 40 0.993276738505 0.993276738505 41 0.993372815996 0.993372815996 42 0.993422487351 0.993422487351 43 0.993450102480 0.993450102480 44 0.993477436110 0.993477436110 45 0.993511815062 0.993511815062 46 0.993547146407 0.993547146407 47 0.993572081460 0.993572081460 48 0.993592716715 0.993592716715 49 0.993661049633 0.993661049633 50 0.993807409894 0.993807409894 51 0.994032260065 0.994032260065 52 0.994264555946 0.994264555946 53 0.994446885645 0.994446885645 54 1.015076813657 1.015076813657 55 1.015188519767 1.015188519767 56 1.015303972831 1.015303972831 57 1.015400669666 1.015400669666 58 1.015415866697 1.015415866697 59 1.015178984675 1.015178984675 60 1.014185656270 1.014185656270 RENORM_LLY: renormalization factor per atom: IAT Spin down Spin up 1 0.100000000E+01 0.100000000E+01 2 0.100000000E+01 0.100000000E+01 3 0.100000000E+01 0.100000000E+01 4 0.100000000E+01 0.100000000E+01 5 0.100000000E+01 0.100000000E+01 6 0.100000000E+01 0.100000000E+01 7 0.100000000E+01 0.100000000E+01 8 0.100000000E+01 0.100000000E+01 9 0.100000000E+01 0.100000000E+01 10 0.100000000E+01 0.100000000E+01 11 0.980953865E+00 0.980953865E+00 12 0.100000000E+01 0.100000000E+01 13 0.100536466E+01 0.100536466E+01 14 0.100000000E+01 0.100000000E+01 15 0.982196102E+00 0.982196102E+00 16 0.100000000E+01 0.100000000E+01 17 0.100587026E+01 0.100587026E+01 18 0.100000000E+01 0.100000000E+01 19 0.980823094E+00 0.980823094E+00 20 0.100000000E+01 0.100000000E+01 21 0.981058031E+00 0.981058031E+00 22 0.100000000E+01 0.100000000E+01 23 0.100683790E+01 0.100683790E+01 24 0.100000000E+01 0.100000000E+01 25 0.982360552E+00 0.982360552E+00 26 0.100000000E+01 0.100000000E+01 27 0.100709857E+01 0.100709857E+01 28 0.100000000E+01 0.100000000E+01 29 0.981052301E+00 0.981052301E+00 30 0.100000000E+01 0.100000000E+01 31 0.981198326E+00 0.981198326E+00 32 0.100000000E+01 0.100000000E+01 33 0.100765171E+01 0.100765171E+01 34 0.100000000E+01 0.100000000E+01 35 0.982498883E+00 0.982498883E+00 36 0.100000000E+01 0.100000000E+01 37 0.100774325E+01 0.100774325E+01 38 0.100000000E+01 0.100000000E+01 39 0.981196894E+00 0.981196894E+00 40 0.100000000E+01 0.100000000E+01 41 0.981196891E+00 0.981196891E+00 42 0.100000000E+01 0.100000000E+01 43 0.100774323E+01 0.100774323E+01 44 0.100000000E+01 0.100000000E+01 45 0.982498881E+00 0.982498881E+00 46 0.100000000E+01 0.100000000E+01 47 0.100765170E+01 0.100765170E+01 48 0.100000000E+01 0.100000000E+01 49 0.981198324E+00 0.981198324E+00 50 0.100000000E+01 0.100000000E+01 51 0.981052310E+00 0.981052310E+00 52 0.100000000E+01 0.100000000E+01 53 0.100709859E+01 0.100709859E+01 54 0.100000000E+01 0.100000000E+01 55 0.982360565E+00 0.982360565E+00 56 0.100000000E+01 0.100000000E+01 57 0.100683797E+01 0.100683797E+01 58 0.100000000E+01 0.100000000E+01 59 0.981058040E+00 0.981058040E+00 60 0.100000000E+01 0.100000000E+01 61 0.980823163E+00 0.980823163E+00 62 0.100000000E+01 0.100000000E+01 63 0.100587053E+01 0.100587053E+01 64 0.100000000E+01 0.100000000E+01 65 0.982196175E+00 0.982196175E+00 66 0.100000000E+01 0.100000000E+01 67 0.100536504E+01 0.100536504E+01 68 0.100000000E+01 0.100000000E+01 69 0.980953931E+00 0.980953931E+00 70 0.100000000E+01 0.100000000E+01 71 0.100000000E+01 0.100000000E+01 72 0.100000000E+01 0.100000000E+01 73 0.100000000E+01 0.100000000E+01 74 0.100000000E+01 0.100000000E+01 75 0.100000000E+01 0.100000000E+01 76 0.100000000E+01 0.100000000E+01 77 0.100000000E+01 0.100000000E+01 78 0.100000000E+01 0.100000000E+01 79 0.100000000E+01 0.100000000E+01 80 0.100000000E+01 0.100000000E+01 RENORM_LLY: Renormalized charge per atom: IAT Spin down Spin up 1 0.000003201832 0.000003201832 2 0.000003422610 0.000003422610 3 0.000003640413 0.000003640413 4 0.000003907713 0.000003907713 5 0.000008906194 0.000008906194 6 0.000013311722 0.000013311722 7 0.000225540379 0.000225540379 8 0.020647745912 0.020647745912 9 0.020374258988 0.020374258988 10 0.277580565037 0.277580565036 11 2.250537029905 2.250537029906 12 0.724997073285 0.724997073285 13 1.842530816202 1.842530816201 14 0.713557770935 0.713557770935 15 2.298216323717 2.298216323717 16 0.714412634061 0.714412634061 17 1.848125581179 1.848125581179 18 0.743233239948 0.743233239948 19 2.263606371938 2.263606371938 20 0.561047622109 0.561047622110 21 2.266216846533 2.266216846533 22 0.743389327454 0.743389327455 23 1.848687188074 1.848687188073 24 0.714134473693 0.714134473694 25 2.296394363988 2.296394363988 26 0.713913618556 0.713913618556 27 1.849965453438 1.849965453438 28 0.743095917484 0.743095917484 29 2.263637590263 2.263637590263 30 0.561188063985 0.561188063985 31 2.265402124679 2.265402124680 32 0.743085203643 0.743085203643 33 1.849751537842 1.849751537843 34 0.713839555320 0.713839555320 35 2.296230479589 2.296230479589 36 0.713755088080 0.713755088080 37 1.850190622569 1.850190622568 38 0.742973029833 0.742973029833 39 2.264464618497 2.264464618496 40 0.561207704630 0.561207704630 41 2.264464583918 2.264464583918 42 0.742973030916 0.742973030915 43 1.850190619524 1.850190619524 44 0.713755080778 0.713755080778 45 2.296230502960 2.296230502960 46 0.713839560562 0.713839560562 47 1.849751511135 1.849751511135 48 0.743085191311 0.743085191311 49 2.265402106802 2.265402106803 50 0.561188016488 0.561188016488 51 2.263637707520 2.263637707521 52 0.743095896769 0.743095896769 53 1.849965376758 1.849965376761 54 0.713913603565 0.713913603565 55 2.296394445119 2.296394445119 56 0.714134428626 0.714134428626 57 1.848687280337 1.848687280336 58 0.743389246227 0.743389246226 59 2.266216576882 2.266216576881 60 0.561047527966 0.561047527966 61 2.263606837566 2.263606837566 62 0.743233140700 0.743233140700 63 1.848125518546 1.848125518547 64 0.714412557025 0.714412557025 65 2.298216418766 2.298216418768 66 0.713557616963 0.713557616962 67 1.842531248871 1.842531248869 68 0.724996589904 0.724996589904 69 2.250535407166 2.250535407166 70 0.277578800876 0.277578800876 71 0.020373742858 0.020373742858 72 0.020647221557 0.020647221557 73 0.000225519086 0.000225519086 74 0.000013311046 0.000013311046 75 0.000008910230 0.000008910230 76 0.000003917306 0.000003917306 77 0.000003761196 0.000003761196 78 0.000003855041 0.000003855041 79 0.000003923770 0.000003923770 80 0.000003439827 0.000003439827 RENORM_LLY: Locally summed charge and moment: -0.846232015E+02 0.846232015E+02 RENORM_LLY: Renormalized charge and moment: -0.840000958E+02 0.840000958E+02 RENORM_LLY: Renormalization factor of total charge 0.992636704E+00 ############################################################################## l-decomposed valence charges and magnetic moments ############################################################################## ATOM Ne spin dn Ne spin up m_spin m_orb spin dn spin up ======================================================================== 1 s = 0.00000064 0.00000064 0.0000 0.0000 0.0000 0.0000 p = 0.00000186 0.00000186 0.0000 0.0000 0.0000 -0.0000 d = 0.00000101 0.00000101 0.0000 0.0000 -0.0000 0.0000 f = 0.00000029 0.00000029 0.0000 0.0000 -0.0000 0.0000 ns -0.00000060 -0.00000060 -0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 0.00000320 0.00000320 0.0000 0.0000 0.0000 -0.0000 0.00000640 0.0000 ================================================================== 2 s = 0.00000077 0.00000077 0.0000 0.0000 0.0000 0.0000 p = 0.00000192 0.00000192 0.0000 -0.0000 0.0000 -0.0000 d = 0.00000109 0.00000109 -0.0000 0.0000 -0.0000 0.0000 f = 0.00000032 0.00000032 -0.0000 -0.0000 -0.0000 0.0000 ns -0.00000067 -0.00000067 0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 0.00000342 0.00000342 -0.0000 -0.0000 -0.0000 0.0000 0.00000685 -0.0000 ================================================================== 3 s = 0.00000073 0.00000073 -0.0000 0.0000 0.0000 0.0000 p = 0.00000182 0.00000182 0.0000 -0.0000 0.0000 -0.0000 d = 0.00000099 0.00000099 0.0000 0.0000 0.0000 -0.0000 f = 0.00000029 0.00000029 -0.0000 0.0000 -0.0000 0.0000 ns -0.00000019 -0.00000019 0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 0.00000364 0.00000364 -0.0000 0.0000 0.0000 -0.0000 0.00000728 0.0000 ================================================================== 4 s = 0.00000088 0.00000088 -0.0000 0.0000 0.0000 0.0000 p = 0.00000197 0.00000197 0.0000 0.0000 0.0000 -0.0000 d = 0.00000103 0.00000103 0.0000 -0.0000 -0.0000 0.0000 f = 0.00000029 0.00000029 0.0000 -0.0000 -0.0000 0.0000 ns -0.00000026 -0.00000026 -0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 0.00000391 0.00000391 0.0000 -0.0000 -0.0000 0.0000 0.00000782 0.0000 ================================================================== 5 s = 0.00000195 0.00000195 -0.0000 0.0000 0.0000 0.0000 p = 0.00000302 0.00000302 -0.0000 -0.0000 0.0000 -0.0000 d = 0.00000169 0.00000169 -0.0000 0.0000 0.0000 -0.0000 f = 0.00000061 0.00000061 0.0000 -0.0000 0.0000 -0.0000 ns 0.00000165 0.00000165 0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 0.00000891 0.00000891 -0.0000 0.0000 0.0000 -0.0000 0.00001781 -0.0000 ================================================================== 6 s = 0.00000463 0.00000463 -0.0000 0.0000 0.0000 0.0000 p = 0.00000449 0.00000449 -0.0000 -0.0000 -0.0000 0.0000 d = 0.00000191 0.00000191 -0.0000 -0.0000 -0.0000 0.0000 f = 0.00000063 0.00000063 -0.0000 -0.0000 -0.0000 0.0000 ns 0.00000165 0.00000165 0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 0.00001331 0.00001331 -0.0000 -0.0000 -0.0000 0.0000 0.00002662 -0.0000 ================================================================== 7 s = 0.00007529 0.00007529 0.0000 0.0000 0.0000 0.0000 p = 0.00007241 0.00007241 0.0000 -0.0000 0.0000 -0.0000 d = 0.00003587 0.00003587 0.0000 -0.0000 0.0000 -0.0000 f = 0.00001607 0.00001607 -0.0000 0.0000 0.0000 -0.0000 ns 0.00002590 0.00002590 0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 0.00022554 0.00022554 0.0000 -0.0000 0.0000 -0.0000 0.00045108 0.0000 ================================================================== 8 s = 0.00489335 0.00489335 -0.0000 0.0000 0.0000 0.0000 p = 0.00490832 0.00490832 -0.0000 -0.0000 -0.0000 0.0000 d = 0.00240686 0.00240686 -0.0000 -0.0000 -0.0000 0.0000 f = 0.00086838 0.00086838 -0.0000 -0.0000 0.0000 -0.0000 ns 0.00757083 0.00757083 -0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 0.02064775 0.02064775 -0.0000 -0.0000 -0.0000 0.0000 0.04129549 -0.0000 ================================================================== 9 s = 0.00595313 0.00595313 0.0000 0.0000 0.0000 0.0000 p = 0.00533901 0.00533901 -0.0000 -0.0000 0.0000 -0.0000 d = 0.00224061 0.00224061 -0.0000 0.0000 -0.0000 0.0000 f = 0.00074733 0.00074733 -0.0000 -0.0000 -0.0000 0.0000 ns 0.00609419 0.00609419 0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 0.02037426 0.02037426 -0.0000 0.0000 0.0000 -0.0000 0.04074852 -0.0000 ================================================================== 10 s = 0.09777049 0.09777049 -0.0000 0.0000 0.0000 0.0000 p = 0.11892530 0.11892530 -0.0000 0.0000 0.0001 -0.0001 d = 0.06090362 0.06090362 -0.0000 -0.0000 -0.0015 0.0015 f = 0.02145360 0.02145360 -0.0000 0.0000 -0.0012 0.0012 ns -0.02147244 -0.02147244 0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 0.27758057 0.27758057 -0.0000 -0.0000 -0.0026 0.0026 0.55516113 -0.0000 ================================================================== 11 s = 0.84394654 0.84394654 0.0000 0.0000 0.0000 0.0000 p = 1.40016628 1.40016628 -0.0000 -0.0000 0.0602 -0.0602 d = 0.04301290 0.04301290 0.0000 -0.0000 -0.0006 0.0006 f = 0.01127088 0.01127088 0.0000 0.0000 -0.0003 0.0003 ns -0.00416329 -0.00416329 -0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 2.29423331 2.29423331 0.0000 -0.0000 0.0593 -0.0593 4.58846662 0.0000 ================================================================== 12 s = 0.28281190 0.28281190 -0.0000 0.0000 0.0000 0.0000 p = 0.37182357 0.37182357 -0.0000 -0.0000 0.0051 -0.0051 d = 0.18909292 0.18909292 0.0000 -0.0000 -0.0037 0.0037 f = 0.06399351 0.06399351 0.0000 0.0000 -0.0080 0.0080 ns -0.18272484 -0.18272484 0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 0.72499707 0.72499707 -0.0000 0.0000 -0.0065 0.0065 1.44999415 -0.0000 ================================================================== 13 s = 0.84910500 0.84910500 -0.0000 0.0000 0.0000 0.0000 p = 0.85305095 0.85305095 0.0000 -0.0000 0.0414 -0.0414 d = 0.09904138 0.09904138 -0.0000 -0.0000 0.0020 -0.0020 f = 0.02222871 0.02222871 -0.0000 -0.0000 -0.0005 0.0005 ns 0.00927298 0.00927298 0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 1.83269902 1.83269902 -0.0000 -0.0000 0.0429 -0.0429 3.66539803 -0.0000 ================================================================== 14 s = 0.24690774 0.24690774 -0.0000 0.0000 0.0000 0.0000 p = 0.32499326 0.32499326 0.0000 -0.0000 0.0029 -0.0029 d = 0.16626246 0.16626246 0.0000 -0.0000 -0.0030 0.0030 f = 0.04885970 0.04885970 0.0000 0.0000 -0.0045 0.0045 ns -0.07346540 -0.07346540 -0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 0.71355777 0.71355777 0.0000 0.0000 -0.0046 0.0046 1.42711554 0.0000 ================================================================== 15 s = 0.84027772 0.84027772 0.0000 0.0000 0.0000 0.0000 p = 1.41314332 1.41314332 -0.0000 -0.0000 0.0542 -0.0542 d = 0.04687165 0.04687165 0.0000 0.0000 -0.0003 0.0003 f = 0.01250745 0.01250745 0.0000 0.0000 -0.0002 0.0002 ns 0.02707508 0.02707508 0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 2.33987522 2.33987522 0.0000 -0.0000 0.0538 -0.0538 4.67975045 0.0000 ================================================================== 16 s = 0.24785824 0.24785824 0.0000 0.0000 0.0000 0.0000 p = 0.32527970 0.32527970 -0.0000 -0.0000 0.0030 -0.0030 d = 0.16611860 0.16611860 0.0000 0.0000 -0.0028 0.0028 f = 0.04879683 0.04879683 0.0000 0.0000 -0.0045 0.0045 ns -0.07364074 -0.07364074 0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 0.71441263 0.71441263 0.0000 0.0000 -0.0044 0.0044 1.42882527 0.0000 ================================================================== 17 s = 0.84721103 0.84721103 0.0000 0.0000 0.0000 0.0000 p = 0.86156393 0.86156393 -0.0000 -0.0000 0.0428 -0.0428 d = 0.09777853 0.09777853 0.0000 -0.0000 0.0020 -0.0020 f = 0.02188482 0.02188482 0.0000 -0.0000 -0.0005 0.0005 ns 0.00890162 0.00890162 0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 1.83733992 1.83733992 0.0000 -0.0000 0.0444 -0.0444 3.67467985 0.0000 ================================================================== 18 s = 0.28196941 0.28196941 0.0000 0.0000 0.0000 0.0000 p = 0.37591104 0.37591104 0.0000 -0.0000 0.0051 -0.0051 d = 0.19500895 0.19500895 0.0000 -0.0000 -0.0035 0.0035 f = 0.06555346 0.06555346 -0.0000 -0.0000 -0.0080 0.0080 ns -0.17520963 -0.17520963 -0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 0.74323324 0.74323324 0.0000 -0.0000 -0.0064 0.0064 1.48646648 0.0000 ================================================================== 19 s = 0.85057952 0.85057952 -0.0000 0.0000 0.0000 0.0000 p = 1.38999446 1.38999446 0.0000 0.0000 0.0581 -0.0581 d = 0.05229538 0.05229538 0.0000 0.0000 -0.0005 0.0005 f = 0.01252847 0.01252847 0.0000 0.0000 -0.0003 0.0003 ns 0.00246624 0.00246624 0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 2.30786406 2.30786406 -0.0000 0.0000 0.0573 -0.0573 4.61572813 -0.0000 ================================================================== 20 s = 0.18297106 0.18297106 0.0000 0.0000 0.0000 0.0000 p = 0.24646435 0.24646435 0.0000 -0.0000 0.0013 -0.0013 d = 0.13045654 0.13045654 0.0000 0.0000 -0.0027 0.0027 f = 0.04353737 0.04353737 0.0000 0.0000 -0.0028 0.0028 ns -0.04238170 -0.04238170 -0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 0.56104762 0.56104762 0.0000 0.0000 -0.0042 0.0042 1.12209524 0.0000 ================================================================== 21 s = 0.84965426 0.84965426 -0.0000 0.0000 0.0000 0.0000 p = 1.39307668 1.39307668 -0.0000 -0.0000 0.0582 -0.0582 d = 0.05191631 0.05191631 0.0000 0.0000 -0.0005 0.0005 f = 0.01256766 0.01256766 0.0000 0.0000 -0.0003 0.0003 ns 0.00275736 0.00275736 0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 2.30997227 2.30997227 -0.0000 -0.0000 0.0574 -0.0574 4.61994454 -0.0000 ================================================================== 22 s = 0.28193167 0.28193167 -0.0000 0.0000 0.0000 0.0000 p = 0.37618778 0.37618778 0.0000 -0.0000 0.0051 -0.0051 d = 0.19484138 0.19484138 0.0000 -0.0000 -0.0034 0.0034 f = 0.06548227 0.06548227 -0.0000 0.0000 -0.0080 0.0080 ns -0.17505378 -0.17505378 0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 0.74338933 0.74338933 0.0000 -0.0000 -0.0063 0.0063 1.48677865 0.0000 ================================================================== 23 s = 0.84687461 0.84687461 -0.0000 0.0000 0.0000 0.0000 p = 0.86037793 0.86037793 0.0000 -0.0000 0.0429 -0.0429 d = 0.09790287 0.09790287 0.0000 -0.0000 0.0020 -0.0020 f = 0.02191781 0.02191781 -0.0000 0.0000 -0.0005 0.0005 ns 0.00905868 0.00905868 0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 1.83613190 1.83613190 -0.0000 -0.0000 0.0444 -0.0444 3.67226380 -0.0000 ================================================================== 24 s = 0.24756348 0.24756348 -0.0000 0.0000 0.0000 0.0000 p = 0.32530677 0.32530677 0.0000 -0.0000 0.0030 -0.0030 d = 0.16589315 0.16589315 0.0000 0.0000 -0.0030 0.0030 f = 0.04865371 0.04865371 0.0000 0.0000 -0.0046 0.0046 ns -0.07328264 -0.07328264 -0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 0.71413447 0.71413447 0.0000 0.0000 -0.0046 0.0046 1.42826895 0.0000 ================================================================== 25 s = 0.84103058 0.84103058 0.0000 0.0000 0.0000 0.0000 p = 1.40925620 1.40925620 -0.0000 -0.0000 0.0550 -0.0550 d = 0.04751993 0.04751993 0.0000 0.0000 -0.0003 0.0003 f = 0.01247700 0.01247700 0.0000 0.0000 -0.0002 0.0002 ns 0.02734515 0.02734515 0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 2.33762885 2.33762885 0.0000 -0.0000 0.0545 -0.0545 4.67525769 0.0000 ================================================================== 26 s = 0.24726769 0.24726769 0.0000 0.0000 0.0000 0.0000 p = 0.32538696 0.32538696 0.0000 -0.0000 0.0030 -0.0030 d = 0.16588686 0.16588686 0.0000 0.0000 -0.0030 0.0030 f = 0.04870375 0.04870375 0.0000 0.0000 -0.0046 0.0046 ns -0.07333164 -0.07333164 -0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 0.71391362 0.71391362 0.0000 0.0000 -0.0047 0.0047 1.42782724 0.0000 ================================================================== 27 s = 0.84632959 0.84632959 -0.0000 0.0000 0.0000 0.0000 p = 0.86221564 0.86221564 0.0000 -0.0000 0.0430 -0.0430 d = 0.09749038 0.09749038 0.0000 0.0000 0.0020 -0.0020 f = 0.02191881 0.02191881 -0.0000 -0.0000 -0.0005 0.0005 ns 0.00897150 0.00897150 0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 1.83692591 1.83692591 -0.0000 -0.0000 0.0445 -0.0445 3.67385183 -0.0000 ================================================================== 28 s = 0.28168948 0.28168948 -0.0000 0.0000 0.0000 0.0000 p = 0.37608685 0.37608685 0.0000 -0.0000 0.0051 -0.0051 d = 0.19465859 0.19465859 0.0000 -0.0000 -0.0034 0.0034 f = 0.06544951 0.06544951 0.0000 0.0000 -0.0080 0.0080 ns -0.17478852 -0.17478852 -0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 0.74309592 0.74309592 0.0000 -0.0000 -0.0064 0.0064 1.48619183 0.0000 ================================================================== 29 s = 0.85039104 0.85039104 0.0000 0.0000 0.0000 0.0000 p = 1.38931664 1.38931664 0.0000 -0.0000 0.0584 -0.0584 d = 0.05239060 0.05239060 0.0000 0.0000 -0.0005 0.0005 f = 0.01253605 0.01253605 0.0000 0.0000 -0.0003 0.0003 ns 0.00272237 0.00272237 -0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 2.30735669 2.30735669 0.0000 -0.0000 0.0576 -0.0576 4.61471338 0.0000 ================================================================== 30 s = 0.18321786 0.18321786 0.0000 0.0000 0.0000 0.0000 p = 0.24629946 0.24629946 0.0000 -0.0000 0.0013 -0.0013 d = 0.13048283 0.13048283 0.0000 -0.0000 -0.0027 0.0027 f = 0.04346156 0.04346156 0.0000 0.0000 -0.0028 0.0028 ns -0.04227365 -0.04227365 -0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 0.56118806 0.56118806 0.0000 -0.0000 -0.0042 0.0042 1.12237613 0.0000 ================================================================== 31 s = 0.84980187 0.84980187 -0.0000 0.0000 0.0000 0.0000 p = 1.39145533 1.39145533 0.0000 0.0000 0.0582 -0.0582 d = 0.05211434 0.05211434 -0.0000 0.0000 -0.0005 0.0005 f = 0.01254671 0.01254671 -0.0000 0.0000 -0.0003 0.0003 ns 0.00289340 0.00289340 0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 2.30881165 2.30881165 0.0000 0.0000 0.0574 -0.0574 4.61762330 0.0000 ================================================================== 32 s = 0.28172077 0.28172077 0.0000 0.0000 0.0000 0.0000 p = 0.37611468 0.37611468 0.0000 -0.0000 0.0051 -0.0051 d = 0.19458506 0.19458506 -0.0000 -0.0000 -0.0034 0.0034 f = 0.06539855 0.06539855 0.0000 -0.0000 -0.0080 0.0080 ns -0.17473386 -0.17473386 -0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 0.74308520 0.74308520 0.0000 -0.0000 -0.0063 0.0063 1.48617041 0.0000 ================================================================== 33 s = 0.84646103 0.84646103 0.0000 0.0000 0.0000 0.0000 p = 0.86057046 0.86057046 0.0000 -0.0000 0.0429 -0.0429 d = 0.09769357 0.09769357 0.0000 0.0000 0.0020 -0.0020 f = 0.02192892 0.02192892 0.0000 0.0000 -0.0005 0.0005 ns 0.00905127 0.00905127 -0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 1.83570525 1.83570525 0.0000 -0.0000 0.0444 -0.0444 3.67141049 0.0000 ================================================================== 34 s = 0.24742897 0.24742897 0.0000 0.0000 0.0000 0.0000 p = 0.32521905 0.32521905 -0.0000 -0.0000 0.0030 -0.0030 d = 0.16578260 0.16578260 -0.0000 0.0000 -0.0030 0.0030 f = 0.04861499 0.04861499 0.0000 0.0000 -0.0046 0.0046 ns -0.07320605 -0.07320605 0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 0.71383956 0.71383956 -0.0000 0.0000 -0.0046 0.0046 1.42767911 -0.0000 ================================================================== 35 s = 0.84099535 0.84099535 0.0000 0.0000 0.0000 0.0000 p = 1.40860684 1.40860684 -0.0000 -0.0000 0.0552 -0.0552 d = 0.04757906 0.04757906 0.0000 -0.0000 -0.0003 0.0003 f = 0.01247380 0.01247380 0.0000 -0.0000 -0.0002 0.0002 ns 0.02747787 0.02747787 0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 2.33713292 2.33713292 0.0000 -0.0000 0.0547 -0.0547 4.67426583 -0.0000 ================================================================== 36 s = 0.24731729 0.24731729 -0.0000 0.0000 0.0000 0.0000 p = 0.32523960 0.32523960 0.0000 0.0000 0.0030 -0.0030 d = 0.16579074 0.16579074 0.0000 -0.0000 -0.0030 0.0030 f = 0.04862900 0.04862900 -0.0000 0.0000 -0.0046 0.0046 ns -0.07322154 -0.07322154 -0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 0.71375509 0.71375509 0.0000 -0.0000 -0.0047 0.0047 1.42751018 0.0000 ================================================================== 37 s = 0.84627197 0.84627197 -0.0000 0.0000 0.0000 0.0000 p = 0.86119537 0.86119537 -0.0000 -0.0000 0.0429 -0.0429 d = 0.09755735 0.09755735 -0.0000 -0.0000 0.0020 -0.0020 f = 0.02192740 0.02192740 -0.0000 -0.0000 -0.0005 0.0005 ns 0.00902214 0.00902214 0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 1.83597422 1.83597422 -0.0000 -0.0000 0.0444 -0.0444 3.67194844 -0.0000 ================================================================== 38 s = 0.28164353 0.28164353 -0.0000 0.0000 0.0000 0.0000 p = 0.37606164 0.37606164 0.0000 -0.0000 0.0051 -0.0051 d = 0.19452229 0.19452229 0.0000 0.0000 -0.0034 0.0034 f = 0.06538428 0.06538428 -0.0000 0.0000 -0.0080 0.0080 ns -0.17463871 -0.17463871 0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 0.74297303 0.74297303 -0.0000 0.0000 -0.0064 0.0064 1.48594606 -0.0000 ================================================================== 39 s = 0.85005493 0.85005493 0.0000 0.0000 0.0000 0.0000 p = 1.39012602 1.39012602 -0.0000 -0.0000 0.0583 -0.0583 d = 0.05226944 0.05226944 0.0000 0.0000 -0.0005 0.0005 f = 0.01253821 0.01253821 0.0000 -0.0000 -0.0003 0.0003 ns 0.00287095 0.00287095 -0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 2.30785955 2.30785955 -0.0000 -0.0000 0.0575 -0.0575 4.61571909 -0.0000 ================================================================== 40 s = 0.18327951 0.18327951 -0.0000 0.0000 0.0000 0.0000 p = 0.24625162 0.24625162 -0.0000 0.0000 0.0013 -0.0013 d = 0.13048361 0.13048361 -0.0000 0.0000 -0.0027 0.0027 f = 0.04344004 0.04344004 -0.0000 0.0000 -0.0028 0.0028 ns -0.04224708 -0.04224708 0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 0.56120770 0.56120770 -0.0000 0.0000 -0.0042 0.0042 1.12241541 -0.0000 ================================================================== 41 s = 0.85005494 0.85005494 0.0000 0.0000 0.0000 0.0000 p = 1.39012598 1.39012598 -0.0000 -0.0000 0.0583 -0.0583 d = 0.05226944 0.05226944 -0.0000 0.0000 -0.0005 0.0005 f = 0.01253821 0.01253821 -0.0000 -0.0000 -0.0003 0.0003 ns 0.00287095 0.00287095 0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 2.30785952 2.30785952 0.0000 -0.0000 0.0575 -0.0575 4.61571903 -0.0000 ================================================================== 42 s = 0.28164353 0.28164353 -0.0000 0.0000 0.0000 0.0000 p = 0.37606164 0.37606164 -0.0000 0.0000 0.0051 -0.0051 d = 0.19452230 0.19452230 -0.0000 0.0000 -0.0034 0.0034 f = 0.06538428 0.06538428 0.0000 0.0000 -0.0080 0.0080 ns -0.17463871 -0.17463871 0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 0.74297303 0.74297303 -0.0000 0.0000 -0.0064 0.0064 1.48594606 -0.0000 ================================================================== 43 s = 0.84627198 0.84627198 0.0000 0.0000 0.0000 0.0000 p = 0.86119538 0.86119538 0.0000 0.0000 0.0429 -0.0429 d = 0.09755734 0.09755734 -0.0000 -0.0000 0.0020 -0.0020 f = 0.02192740 0.02192740 -0.0000 -0.0000 -0.0005 0.0005 ns 0.00902214 0.00902214 0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 1.83597424 1.83597424 0.0000 -0.0000 0.0444 -0.0444 3.67194848 0.0000 ================================================================== 44 s = 0.24731727 0.24731727 -0.0000 0.0000 0.0000 0.0000 p = 0.32523961 0.32523961 -0.0000 0.0000 0.0030 -0.0030 d = 0.16579074 0.16579074 -0.0000 -0.0000 -0.0030 0.0030 f = 0.04862900 0.04862900 0.0000 -0.0000 -0.0046 0.0046 ns -0.07322154 -0.07322154 -0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 0.71375508 0.71375508 -0.0000 -0.0000 -0.0047 0.0047 1.42751016 -0.0000 ================================================================== 45 s = 0.84099534 0.84099534 -0.0000 0.0000 0.0000 0.0000 p = 1.40860689 1.40860689 0.0000 0.0000 0.0552 -0.0552 d = 0.04757905 0.04757905 -0.0000 -0.0000 -0.0003 0.0003 f = 0.01247380 0.01247380 -0.0000 -0.0000 -0.0002 0.0002 ns 0.02747787 0.02747787 -0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 2.33713294 2.33713294 0.0000 0.0000 0.0547 -0.0547 4.67426589 0.0000 ================================================================== 46 s = 0.24742898 0.24742898 0.0000 0.0000 0.0000 0.0000 p = 0.32521905 0.32521905 -0.0000 0.0000 0.0030 -0.0030 d = 0.16578261 0.16578261 -0.0000 -0.0000 -0.0030 0.0030 f = 0.04861498 0.04861498 0.0000 -0.0000 -0.0046 0.0046 ns -0.07320606 -0.07320606 0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 0.71383956 0.71383956 -0.0000 -0.0000 -0.0046 0.0046 1.42767912 -0.0000 ================================================================== 47 s = 0.84646104 0.84646104 0.0000 0.0000 0.0000 0.0000 p = 0.86057043 0.86057043 -0.0000 0.0000 0.0429 -0.0429 d = 0.09769358 0.09769358 0.0000 0.0000 0.0020 -0.0020 f = 0.02192892 0.02192892 -0.0000 0.0000 -0.0005 0.0005 ns 0.00905127 0.00905127 -0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 1.83570524 1.83570524 0.0000 0.0000 0.0444 -0.0444 3.67141048 0.0000 ================================================================== 48 s = 0.28172079 0.28172079 0.0000 0.0000 0.0000 0.0000 p = 0.37611464 0.37611464 -0.0000 0.0000 0.0051 -0.0051 d = 0.19458508 0.19458508 -0.0000 0.0000 -0.0034 0.0034 f = 0.06539855 0.06539855 -0.0000 -0.0000 -0.0080 0.0080 ns -0.17473387 -0.17473387 0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 0.74308519 0.74308519 -0.0000 -0.0000 -0.0063 0.0063 1.48617038 -0.0000 ================================================================== 49 s = 0.84980188 0.84980188 0.0000 0.0000 0.0000 0.0000 p = 1.39145533 1.39145533 0.0000 0.0000 0.0582 -0.0582 d = 0.05211433 0.05211433 -0.0000 -0.0000 -0.0005 0.0005 f = 0.01254671 0.01254671 -0.0000 0.0000 -0.0003 0.0003 ns 0.00289338 0.00289338 -0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 2.30881163 2.30881163 0.0000 0.0000 0.0574 -0.0574 4.61762327 0.0000 ================================================================== 50 s = 0.18321781 0.18321781 0.0000 0.0000 0.0000 0.0000 p = 0.24629947 0.24629947 0.0000 0.0000 0.0013 -0.0013 d = 0.13048283 0.13048283 0.0000 -0.0000 -0.0027 0.0027 f = 0.04346157 0.04346157 0.0000 -0.0000 -0.0028 0.0028 ns -0.04227366 -0.04227366 -0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 0.56118802 0.56118802 0.0000 -0.0000 -0.0042 0.0042 1.12237603 0.0000 ================================================================== 51 s = 0.85039100 0.85039100 -0.0000 0.0000 0.0000 0.0000 p = 1.38931682 1.38931682 0.0000 0.0000 0.0584 -0.0584 d = 0.05239055 0.05239055 -0.0000 0.0000 -0.0005 0.0005 f = 0.01253605 0.01253605 -0.0000 -0.0000 -0.0003 0.0003 ns 0.00272236 0.00272236 0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 2.30735679 2.30735679 0.0000 0.0000 0.0576 -0.0576 4.61471358 0.0000 ================================================================== 52 s = 0.28168951 0.28168951 0.0000 0.0000 0.0000 0.0000 p = 0.37608680 0.37608680 -0.0000 0.0000 0.0051 -0.0051 d = 0.19465862 0.19465862 -0.0000 0.0000 -0.0034 0.0034 f = 0.06544950 0.06544950 0.0000 -0.0000 -0.0080 0.0080 ns -0.17478852 -0.17478852 -0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 0.74309590 0.74309590 -0.0000 -0.0000 -0.0064 0.0064 1.48619179 -0.0000 ================================================================== 53 s = 0.84632964 0.84632964 0.0000 0.0000 0.0000 0.0000 p = 0.86221542 0.86221542 -0.0000 0.0000 0.0430 -0.0430 d = 0.09749041 0.09749041 0.0000 0.0000 0.0020 -0.0020 f = 0.02191881 0.02191881 0.0000 -0.0000 -0.0005 0.0005 ns 0.00897151 0.00897151 -0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 1.83692579 1.83692579 0.0000 0.0000 0.0445 -0.0445 3.67385159 0.0000 ================================================================== 54 s = 0.24726769 0.24726769 0.0000 0.0000 0.0000 0.0000 p = 0.32538697 0.32538697 -0.0000 0.0000 0.0030 -0.0030 d = 0.16588685 0.16588685 -0.0000 0.0000 -0.0030 0.0030 f = 0.04870374 0.04870374 0.0000 -0.0000 -0.0046 0.0046 ns -0.07333165 -0.07333165 0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 0.71391360 0.71391360 -0.0000 -0.0000 -0.0047 0.0047 1.42782721 -0.0000 ================================================================== 55 s = 0.84103053 0.84103053 -0.0000 0.0000 0.0000 0.0000 p = 1.40925633 1.40925633 0.0000 0.0000 0.0550 -0.0550 d = 0.04751989 0.04751989 -0.0000 -0.0000 -0.0003 0.0003 f = 0.01247700 0.01247700 -0.0000 0.0000 -0.0002 0.0002 ns 0.02734515 0.02734515 -0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 2.33762890 2.33762890 -0.0000 0.0000 0.0545 -0.0545 4.67525780 -0.0000 ================================================================== 56 s = 0.24756345 0.24756345 -0.0000 0.0000 0.0000 0.0000 p = 0.32530677 0.32530677 0.0000 0.0000 0.0030 -0.0030 d = 0.16589316 0.16589316 0.0000 -0.0000 -0.0030 0.0030 f = 0.04865371 0.04865371 -0.0000 -0.0000 -0.0046 0.0046 ns -0.07328265 -0.07328265 -0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 0.71413443 0.71413443 -0.0000 -0.0000 -0.0046 0.0046 1.42826886 -0.0000 ================================================================== 57 s = 0.84687459 0.84687459 -0.0000 0.0000 0.0000 0.0000 p = 0.86037794 0.86037794 -0.0000 0.0000 0.0429 -0.0429 d = 0.09790286 0.09790286 -0.0000 0.0000 0.0020 -0.0020 f = 0.02191781 0.02191781 -0.0000 0.0000 -0.0005 0.0005 ns 0.00905867 0.00905867 -0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 1.83613187 1.83613187 -0.0000 0.0000 0.0444 -0.0444 3.67226374 -0.0000 ================================================================== 58 s = 0.28193167 0.28193167 -0.0000 0.0000 0.0000 0.0000 p = 0.37618768 0.37618768 0.0000 0.0000 0.0051 -0.0051 d = 0.19484139 0.19484139 0.0000 0.0000 -0.0034 0.0034 f = 0.06548225 0.06548225 -0.0000 0.0000 -0.0080 0.0080 ns -0.17505375 -0.17505375 0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 0.74338925 0.74338925 -0.0000 0.0000 -0.0063 0.0063 1.48677849 -0.0000 ================================================================== 59 s = 0.84965433 0.84965433 -0.0000 0.0000 0.0000 0.0000 p = 1.39307633 1.39307633 -0.0000 -0.0000 0.0582 -0.0582 d = 0.05191632 0.05191632 0.0000 -0.0000 -0.0005 0.0005 f = 0.01256766 0.01256766 -0.0000 -0.0000 -0.0003 0.0003 ns 0.00275734 0.00275734 0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 2.30997197 2.30997197 -0.0000 -0.0000 0.0574 -0.0574 4.61994395 -0.0000 ================================================================== 60 s = 0.18297097 0.18297097 -0.0000 0.0000 0.0000 0.0000 p = 0.24646436 0.24646436 -0.0000 0.0000 0.0013 -0.0013 d = 0.13045653 0.13045653 -0.0000 -0.0000 -0.0027 0.0027 f = 0.04353738 0.04353738 -0.0000 -0.0000 -0.0028 0.0028 ns -0.04238171 -0.04238171 0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 0.56104753 0.56104753 -0.0000 0.0000 -0.0042 0.0042 1.12209506 -0.0000 ================================================================== 61 s = 0.85057935 0.85057935 0.0000 0.0000 0.0000 0.0000 p = 1.38999502 1.38999502 0.0000 0.0000 0.0581 -0.0581 d = 0.05229526 0.05229526 -0.0000 -0.0000 -0.0005 0.0005 f = 0.01252847 0.01252847 -0.0000 -0.0000 -0.0003 0.0003 ns 0.00246628 0.00246628 -0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 2.30786438 2.30786438 0.0000 0.0000 0.0573 -0.0573 4.61572875 0.0000 ================================================================== 62 s = 0.28196942 0.28196942 0.0000 0.0000 0.0000 0.0000 p = 0.37591093 0.37591093 -0.0000 0.0000 0.0051 -0.0051 d = 0.19500894 0.19500894 -0.0000 0.0000 -0.0035 0.0035 f = 0.06555343 0.06555343 0.0000 -0.0000 -0.0080 0.0080 ns -0.17520958 -0.17520958 -0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 0.74323314 0.74323314 -0.0000 0.0000 -0.0064 0.0064 1.48646628 -0.0000 ================================================================== 63 s = 0.84721111 0.84721111 0.0000 0.0000 0.0000 0.0000 p = 0.86156317 0.86156317 -0.0000 0.0000 0.0428 -0.0428 d = 0.09777861 0.09777861 0.0000 -0.0000 0.0020 -0.0020 f = 0.02188483 0.02188483 -0.0000 0.0000 -0.0005 0.0005 ns 0.00890165 0.00890165 0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 1.83733936 1.83733936 0.0000 0.0000 0.0444 -0.0444 3.67467873 0.0000 ================================================================== 64 s = 0.24785826 0.24785826 -0.0000 0.0000 0.0000 0.0000 p = 0.32527964 0.32527964 0.0000 -0.0000 0.0030 -0.0030 d = 0.16611856 0.16611856 -0.0000 -0.0000 -0.0028 0.0028 f = 0.04879680 0.04879680 0.0000 -0.0000 -0.0045 0.0045 ns -0.07364070 -0.07364070 -0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 0.71441256 0.71441256 -0.0000 -0.0000 -0.0044 0.0044 1.42882511 -0.0000 ================================================================== 65 s = 0.84027762 0.84027762 -0.0000 0.0000 0.0000 0.0000 p = 1.41314335 1.41314335 0.0000 0.0000 0.0542 -0.0542 d = 0.04687160 0.04687160 -0.0000 0.0000 -0.0003 0.0003 f = 0.01250746 0.01250746 -0.0000 -0.0000 -0.0002 0.0002 ns 0.02707513 0.02707513 -0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 2.33987515 2.33987515 0.0000 0.0000 0.0538 -0.0538 4.67975029 0.0000 ================================================================== 66 s = 0.24690761 0.24690761 -0.0000 0.0000 0.0000 0.0000 p = 0.32499326 0.32499326 -0.0000 0.0000 0.0029 -0.0029 d = 0.16626243 0.16626243 0.0000 -0.0000 -0.0030 0.0030 f = 0.04885969 0.04885969 -0.0000 -0.0000 -0.0045 0.0045 ns -0.07346537 -0.07346537 -0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 0.71355762 0.71355762 -0.0000 -0.0000 -0.0046 0.0046 1.42711523 -0.0000 ================================================================== 67 s = 0.84910482 0.84910482 0.0000 0.0000 0.0000 0.0000 p = 0.85305095 0.85305095 -0.0000 0.0000 0.0414 -0.0414 d = 0.09904130 0.09904130 -0.0000 0.0000 0.0020 -0.0020 f = 0.02222871 0.02222871 0.0000 -0.0000 -0.0005 0.0005 ns 0.00927297 0.00927297 0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 1.83269875 1.83269875 -0.0000 0.0000 0.0429 -0.0429 3.66539749 -0.0000 ================================================================== 68 s = 0.28281181 0.28281181 0.0000 0.0000 0.0000 0.0000 p = 0.37182330 0.37182330 0.0000 -0.0000 0.0051 -0.0051 d = 0.18909275 0.18909275 -0.0000 0.0000 -0.0037 0.0037 f = 0.06399344 0.06399344 -0.0000 -0.0000 -0.0080 0.0080 ns -0.18272472 -0.18272472 -0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 0.72499659 0.72499659 0.0000 0.0000 -0.0065 0.0065 1.44999318 0.0000 ================================================================== 69 s = 0.84394674 0.84394674 -0.0000 0.0000 0.0000 0.0000 p = 1.40016446 1.40016446 0.0000 0.0000 0.0602 -0.0602 d = 0.04301289 0.04301289 -0.0000 0.0000 -0.0006 0.0006 f = 0.01127087 0.01127087 -0.0000 -0.0000 -0.0003 0.0003 ns -0.00416347 -0.00416347 0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 2.29423150 2.29423150 -0.0000 0.0000 0.0593 -0.0593 4.58846300 -0.0000 ================================================================== 70 s = 0.09776948 0.09776948 0.0000 0.0000 0.0000 0.0000 p = 0.11892474 0.11892474 0.0000 -0.0000 0.0001 -0.0001 d = 0.06090349 0.06090349 0.0000 0.0000 -0.0015 0.0015 f = 0.02145357 0.02145357 0.0000 -0.0000 -0.0012 0.0012 ns -0.02147248 -0.02147248 -0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 0.27757880 0.27757880 0.0000 -0.0000 -0.0026 0.0026 0.55515760 0.0000 ================================================================== 71 s = 0.00595287 0.00595287 0.0000 0.0000 0.0000 0.0000 p = 0.00533887 0.00533887 0.0000 0.0000 0.0000 -0.0000 d = 0.00224057 0.00224057 -0.0000 -0.0000 -0.0000 0.0000 f = 0.00074732 0.00074732 -0.0000 -0.0000 -0.0000 0.0000 ns 0.00609411 0.00609411 0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 0.02037374 0.02037374 0.0000 -0.0000 0.0000 -0.0000 0.04074749 0.0000 ================================================================== 72 s = 0.00489312 0.00489312 0.0000 0.0000 0.0000 0.0000 p = 0.00490819 0.00490819 0.0000 0.0000 -0.0000 0.0000 d = 0.00240683 0.00240683 0.0000 0.0000 -0.0000 0.0000 f = 0.00086838 0.00086838 0.0000 0.0000 0.0000 -0.0000 ns 0.00757071 0.00757071 0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 0.02064722 0.02064722 0.0000 0.0000 -0.0000 0.0000 0.04129444 0.0000 ================================================================== 73 s = 0.00007528 0.00007528 0.0000 0.0000 0.0000 0.0000 p = 0.00007241 0.00007241 -0.0000 0.0000 0.0000 -0.0000 d = 0.00003586 0.00003586 0.0000 -0.0000 0.0000 -0.0000 f = 0.00001607 0.00001607 -0.0000 -0.0000 0.0000 -0.0000 ns 0.00002590 0.00002590 0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 0.00022552 0.00022552 -0.0000 -0.0000 0.0000 -0.0000 0.00045104 -0.0000 ================================================================== 74 s = 0.00000463 0.00000463 0.0000 0.0000 0.0000 0.0000 p = 0.00000449 0.00000449 -0.0000 0.0000 -0.0000 0.0000 d = 0.00000191 0.00000191 -0.0000 0.0000 -0.0000 0.0000 f = 0.00000063 0.00000063 -0.0000 -0.0000 -0.0000 0.0000 ns 0.00000165 0.00000165 0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 0.00001331 0.00001331 -0.0000 0.0000 -0.0000 0.0000 0.00002662 0.0000 ================================================================== 75 s = 0.00000195 0.00000195 0.0000 0.0000 0.0000 0.0000 p = 0.00000302 0.00000302 -0.0000 0.0000 0.0000 -0.0000 d = 0.00000169 0.00000169 0.0000 0.0000 0.0000 -0.0000 f = 0.00000061 0.00000061 -0.0000 0.0000 0.0000 -0.0000 ns 0.00000165 0.00000165 -0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 0.00000891 0.00000891 0.0000 0.0000 0.0000 -0.0000 0.00001782 0.0000 ================================================================== 76 s = 0.00000089 0.00000089 -0.0000 0.0000 0.0000 0.0000 p = 0.00000196 0.00000196 -0.0000 0.0000 0.0000 -0.0000 d = 0.00000103 0.00000103 -0.0000 -0.0000 -0.0000 0.0000 f = 0.00000029 0.00000029 -0.0000 0.0000 -0.0000 0.0000 ns -0.00000026 -0.00000026 0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 0.00000392 0.00000392 -0.0000 -0.0000 -0.0000 0.0000 0.00000783 -0.0000 ================================================================== 77 s = 0.00000079 0.00000079 0.0000 0.0000 0.0000 0.0000 p = 0.00000185 0.00000185 0.0000 -0.0000 0.0000 -0.0000 d = 0.00000101 0.00000101 0.0000 0.0000 0.0000 -0.0000 f = 0.00000029 0.00000029 0.0000 -0.0000 -0.0000 0.0000 ns -0.00000018 -0.00000018 -0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 0.00000376 0.00000376 0.0000 0.0000 0.0000 -0.0000 0.00000752 0.0000 ================================================================== 78 s = 0.00000100 0.00000100 -0.0000 0.0000 0.0000 0.0000 p = 0.00000202 0.00000202 -0.0000 -0.0000 0.0000 -0.0000 d = 0.00000113 0.00000113 -0.0000 -0.0000 -0.0000 0.0000 f = 0.00000034 0.00000034 -0.0000 -0.0000 -0.0000 0.0000 ns -0.00000062 -0.00000062 0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 0.00000386 0.00000386 -0.0000 -0.0000 -0.0000 0.0000 0.00000771 -0.0000 ================================================================== 79 s = 0.00000111 0.00000111 -0.0000 0.0000 0.0000 0.0000 p = 0.00000191 0.00000191 -0.0000 0.0000 0.0000 -0.0000 d = 0.00000113 0.00000113 -0.0000 -0.0000 -0.0000 0.0000 f = 0.00000033 0.00000033 -0.0000 -0.0000 0.0000 -0.0000 ns -0.00000054 -0.00000054 0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 0.00000392 0.00000392 -0.0000 -0.0000 0.0000 -0.0000 0.00000785 -0.0000 ================================================================== 80 s = 0.00000076 0.00000076 -0.0000 0.0000 0.0000 0.0000 p = 0.00000154 0.00000154 0.0000 0.0000 0.0000 -0.0000 d = 0.00000096 0.00000096 0.0000 0.0000 -0.0000 0.0000 f = 0.00000026 0.00000026 0.0000 0.0000 -0.0000 0.0000 ns -0.00000008 -0.00000008 -0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 0.00000344 0.00000344 0.0000 0.0000 -0.0000 0.0000 0.00000688 0.0000 ############################################################################## Sum of valence charges of atoms (local summation) 169.246402972017 ############################################################################## CORE STATES ############################################################################## nuclear charge 0.000000 core charge = 0.000000 nuclear charge 0.000000 core charge = 0.000000 nuclear charge 0.000000 core charge = 0.000000 nuclear charge 0.000000 core charge = 0.000000 nuclear charge 0.000000 core charge = 0.000000 nuclear charge 0.000000 core charge = 0.000000 nuclear charge 0.000000 core charge = 0.000000 nuclear charge 0.000000 core charge = 0.000000 nuclear charge 0.000000 core charge = 0.000000 nuclear charge 0.000000 core charge = 0.000000 nuclear charge 52.000000 core charge = 46.000000 nuclear charge 0.000000 core charge = 0.000000 nuclear charge 51.000000 core charge = 46.000000 nuclear charge 0.000000 core charge = 0.000000 nuclear charge 52.000000 core charge = 46.000000 nuclear charge 0.000000 core charge = 0.000000 nuclear charge 51.000000 core charge = 46.000000 nuclear charge 0.000000 core charge = 0.000000 nuclear charge 52.000000 core charge = 46.000000 nuclear charge 0.000000 core charge = 0.000000 nuclear charge 52.000000 core charge = 46.000000 nuclear charge 0.000000 core charge = 0.000000 nuclear charge 51.000000 core charge = 46.000000 nuclear charge 0.000000 core charge = 0.000000 nuclear charge 52.000000 core charge = 46.000000 nuclear charge 0.000000 core charge = 0.000000 nuclear charge 51.000000 core charge = 46.000000 nuclear charge 0.000000 core charge = 0.000000 nuclear charge 52.000000 core charge = 46.000000 nuclear charge 0.000000 core charge = 0.000000 nuclear charge 52.000000 core charge = 46.000000 nuclear charge 0.000000 core charge = 0.000000 nuclear charge 51.000000 core charge = 46.000000 nuclear charge 0.000000 core charge = 0.000000 nuclear charge 52.000000 core charge = 46.000000 nuclear charge 0.000000 core charge = 0.000000 nuclear charge 51.000000 core charge = 46.000000 nuclear charge 0.000000 core charge = 0.000000 nuclear charge 52.000000 core charge = 46.000000 nuclear charge 0.000000 core charge = 0.000000 nuclear charge 52.000000 core charge = 46.000000 nuclear charge 0.000000 core charge = 0.000000 nuclear charge 51.000000 core charge = 46.000000 nuclear charge 0.000000 core charge = 0.000000 nuclear charge 52.000000 core charge = 46.000000 nuclear charge 0.000000 core charge = 0.000000 nuclear charge 51.000000 core charge = 46.000000 nuclear charge 0.000000 core charge = 0.000000 nuclear charge 52.000000 core charge = 46.000000 nuclear charge 0.000000 core charge = 0.000000 nuclear charge 52.000000 core charge = 46.000000 nuclear charge 0.000000 core charge = 0.000000 nuclear charge 51.000000 core charge = 46.000000 nuclear charge 0.000000 core charge = 0.000000 nuclear charge 52.000000 core charge = 46.000000 nuclear charge 0.000000 core charge = 0.000000 nuclear charge 51.000000 core charge = 46.000000 nuclear charge 0.000000 core charge = 0.000000 nuclear charge 52.000000 core charge = 46.000000 nuclear charge 0.000000 core charge = 0.000000 nuclear charge 52.000000 core charge = 46.000000 nuclear charge 0.000000 core charge = 0.000000 nuclear charge 51.000000 core charge = 46.000000 nuclear charge 0.000000 core charge = 0.000000 nuclear charge 52.000000 core charge = 46.000000 nuclear charge 0.000000 core charge = 0.000000 nuclear charge 51.000000 core charge = 46.000000 nuclear charge 0.000000 core charge = 0.000000 nuclear charge 52.000000 core charge = 46.000000 nuclear charge 0.000000 core charge = 0.000000 nuclear charge 0.000000 core charge = 0.000000 nuclear charge 0.000000 core charge = 0.000000 nuclear charge 0.000000 core charge = 0.000000 nuclear charge 0.000000 core charge = 0.000000 nuclear charge 0.000000 core charge = 0.000000 nuclear charge 0.000000 core charge = 0.000000 nuclear charge 0.000000 core charge = 0.000000 nuclear charge 0.000000 core charge = 0.000000 nuclear charge 0.000000 core charge = 0.000000 nuclear charge 0.000000 core charge = 0.000000 ############################################################################## =============================================================================== < KKR1c finished > =============================================================================== ******************************************************************************* ****** ITERATION : 18 OUT OF 500 ****** ******************************************************************************* Atom 1 charge in wigner seitz cell = 0.000006 spin moment in wigner seitz cell = 0.000000 ============================================================================= Atom 2 charge in wigner seitz cell = 0.000007 spin moment in wigner seitz cell = -0.000000 ============================================================================= Atom 3 charge in wigner seitz cell = 0.000007 spin moment in wigner seitz cell = 0.000000 ============================================================================= Atom 4 charge in wigner seitz cell = 0.000008 spin moment in wigner seitz cell = 0.000000 ============================================================================= Atom 5 charge in wigner seitz cell = 0.000018 spin moment in wigner seitz cell = -0.000000 ============================================================================= Atom 6 charge in wigner seitz cell = 0.000027 spin moment in wigner seitz cell = -0.000000 ============================================================================= Atom 7 charge in wigner seitz cell = 0.000451 spin moment in wigner seitz cell = 0.000000 ============================================================================= Atom 8 charge in wigner seitz cell = 0.041295 spin moment in wigner seitz cell = -0.000000 ============================================================================= Atom 9 charge in wigner seitz cell = 0.040748 spin moment in wigner seitz cell = -0.000000 ============================================================================= Atom 10 charge in wigner seitz cell = 0.555161 spin moment in wigner seitz cell = -0.000000 ============================================================================= Atom 11 charge in wigner seitz cell = 50.501071 spin moment in wigner seitz cell = 0.000000 ============================================================================= Atom 12 charge in wigner seitz cell = 1.449991 spin moment in wigner seitz cell = -0.000000 ============================================================================= Atom 13 charge in wigner seitz cell = 49.685058 spin moment in wigner seitz cell = -0.000000 ============================================================================= Atom 14 charge in wigner seitz cell = 1.427111 spin moment in wigner seitz cell = 0.000000 ============================================================================= Atom 15 charge in wigner seitz cell = 50.596430 spin moment in wigner seitz cell = 0.000000 ============================================================================= Atom 16 charge in wigner seitz cell = 1.428820 spin moment in wigner seitz cell = 0.000000 ============================================================================= Atom 17 charge in wigner seitz cell = 49.696248 spin moment in wigner seitz cell = 0.000000 ============================================================================= Atom 18 charge in wigner seitz cell = 1.486463 spin moment in wigner seitz cell = 0.000000 ============================================================================= Atom 19 charge in wigner seitz cell = 50.527210 spin moment in wigner seitz cell = -0.000000 ============================================================================= Atom 20 charge in wigner seitz cell = 1.122094 spin moment in wigner seitz cell = 0.000000 ============================================================================= Atom 21 charge in wigner seitz cell = 50.532431 spin moment in wigner seitz cell = -0.000000 ============================================================================= Atom 22 charge in wigner seitz cell = 1.486775 spin moment in wigner seitz cell = 0.000000 ============================================================================= Atom 23 charge in wigner seitz cell = 49.697371 spin moment in wigner seitz cell = -0.000000 ============================================================================= Atom 24 charge in wigner seitz cell = 1.428264 spin moment in wigner seitz cell = 0.000000 ============================================================================= Atom 25 charge in wigner seitz cell = 50.592786 spin moment in wigner seitz cell = 0.000000 ============================================================================= Atom 26 charge in wigner seitz cell = 1.427822 spin moment in wigner seitz cell = 0.000000 ============================================================================= Atom 27 charge in wigner seitz cell = 49.699928 spin moment in wigner seitz cell = -0.000000 ============================================================================= Atom 28 charge in wigner seitz cell = 1.486189 spin moment in wigner seitz cell = 0.000000 ============================================================================= Atom 29 charge in wigner seitz cell = 50.527272 spin moment in wigner seitz cell = 0.000000 ============================================================================= Atom 30 charge in wigner seitz cell = 1.122375 spin moment in wigner seitz cell = 0.000000 ============================================================================= Atom 31 charge in wigner seitz cell = 50.530801 spin moment in wigner seitz cell = 0.000000 ============================================================================= Atom 32 charge in wigner seitz cell = 1.486167 spin moment in wigner seitz cell = 0.000000 ============================================================================= Atom 33 charge in wigner seitz cell = 49.699500 spin moment in wigner seitz cell = 0.000000 ============================================================================= Atom 34 charge in wigner seitz cell = 1.427674 spin moment in wigner seitz cell = -0.000000 ============================================================================= Atom 35 charge in wigner seitz cell = 50.592458 spin moment in wigner seitz cell = -0.000000 ============================================================================= Atom 36 charge in wigner seitz cell = 1.427505 spin moment in wigner seitz cell = 0.000000 ============================================================================= Atom 37 charge in wigner seitz cell = 49.700378 spin moment in wigner seitz cell = -0.000000 ============================================================================= Atom 38 charge in wigner seitz cell = 1.485943 spin moment in wigner seitz cell = -0.000000 ============================================================================= Atom 39 charge in wigner seitz cell = 50.528926 spin moment in wigner seitz cell = -0.000000 ============================================================================= Atom 40 charge in wigner seitz cell = 1.122414 spin moment in wigner seitz cell = -0.000000 ============================================================================= Atom 41 charge in wigner seitz cell = 50.528926 spin moment in wigner seitz cell = -0.000000 ============================================================================= Atom 42 charge in wigner seitz cell = 1.485943 spin moment in wigner seitz cell = -0.000000 ============================================================================= Atom 43 charge in wigner seitz cell = 49.700378 spin moment in wigner seitz cell = 0.000000 ============================================================================= Atom 44 charge in wigner seitz cell = 1.427505 spin moment in wigner seitz cell = -0.000000 ============================================================================= Atom 45 charge in wigner seitz cell = 50.592458 spin moment in wigner seitz cell = 0.000000 ============================================================================= Atom 46 charge in wigner seitz cell = 1.427674 spin moment in wigner seitz cell = -0.000000 ============================================================================= Atom 47 charge in wigner seitz cell = 49.699500 spin moment in wigner seitz cell = 0.000000 ============================================================================= Atom 48 charge in wigner seitz cell = 1.486167 spin moment in wigner seitz cell = -0.000000 ============================================================================= Atom 49 charge in wigner seitz cell = 50.530801 spin moment in wigner seitz cell = 0.000000 ============================================================================= Atom 50 charge in wigner seitz cell = 1.122375 spin moment in wigner seitz cell = 0.000000 ============================================================================= Atom 51 charge in wigner seitz cell = 50.527272 spin moment in wigner seitz cell = 0.000000 ============================================================================= Atom 52 charge in wigner seitz cell = 1.486189 spin moment in wigner seitz cell = -0.000000 ============================================================================= Atom 53 charge in wigner seitz cell = 49.699928 spin moment in wigner seitz cell = 0.000000 ============================================================================= Atom 54 charge in wigner seitz cell = 1.427822 spin moment in wigner seitz cell = -0.000000 ============================================================================= Atom 55 charge in wigner seitz cell = 50.592786 spin moment in wigner seitz cell = -0.000000 ============================================================================= Atom 56 charge in wigner seitz cell = 1.428264 spin moment in wigner seitz cell = -0.000000 ============================================================================= Atom 57 charge in wigner seitz cell = 49.697371 spin moment in wigner seitz cell = -0.000000 ============================================================================= Atom 58 charge in wigner seitz cell = 1.486775 spin moment in wigner seitz cell = -0.000000 ============================================================================= Atom 59 charge in wigner seitz cell = 50.532430 spin moment in wigner seitz cell = -0.000000 ============================================================================= Atom 60 charge in wigner seitz cell = 1.122094 spin moment in wigner seitz cell = -0.000000 ============================================================================= Atom 61 charge in wigner seitz cell = 50.527211 spin moment in wigner seitz cell = 0.000000 ============================================================================= Atom 62 charge in wigner seitz cell = 1.486463 spin moment in wigner seitz cell = -0.000000 ============================================================================= Atom 63 charge in wigner seitz cell = 49.696248 spin moment in wigner seitz cell = 0.000000 ============================================================================= Atom 64 charge in wigner seitz cell = 1.428820 spin moment in wigner seitz cell = -0.000000 ============================================================================= Atom 65 charge in wigner seitz cell = 50.596430 spin moment in wigner seitz cell = 0.000000 ============================================================================= Atom 66 charge in wigner seitz cell = 1.427110 spin moment in wigner seitz cell = -0.000000 ============================================================================= Atom 67 charge in wigner seitz cell = 49.685059 spin moment in wigner seitz cell = -0.000000 ============================================================================= Atom 68 charge in wigner seitz cell = 1.449990 spin moment in wigner seitz cell = 0.000000 ============================================================================= Atom 69 charge in wigner seitz cell = 50.501068 spin moment in wigner seitz cell = -0.000000 ============================================================================= Atom 70 charge in wigner seitz cell = 0.555157 spin moment in wigner seitz cell = 0.000000 ============================================================================= Atom 71 charge in wigner seitz cell = 0.040747 spin moment in wigner seitz cell = 0.000000 ============================================================================= Atom 72 charge in wigner seitz cell = 0.041294 spin moment in wigner seitz cell = 0.000000 ============================================================================= Atom 73 charge in wigner seitz cell = 0.000451 spin moment in wigner seitz cell = -0.000000 ============================================================================= Atom 74 charge in wigner seitz cell = 0.000027 spin moment in wigner seitz cell = -0.000000 ============================================================================= Atom 75 charge in wigner seitz cell = 0.000018 spin moment in wigner seitz cell = 0.000000 ============================================================================= Atom 76 charge in wigner seitz cell = 0.000008 spin moment in wigner seitz cell = -0.000000 ============================================================================= Atom 77 charge in wigner seitz cell = 0.000008 spin moment in wigner seitz cell = 0.000000 ============================================================================= Atom 78 charge in wigner seitz cell = 0.000008 spin moment in wigner seitz cell = -0.000000 ============================================================================= Atom 79 charge in wigner seitz cell = 0.000008 spin moment in wigner seitz cell = -0.000000 ============================================================================= Atom 80 charge in wigner seitz cell = 0.000007 spin moment in wigner seitz cell = 0.000000 +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ITERATION 18 charge neutrality in unit cell = -0.000001 TOTAL mag. moment in unit cell = -0.000000 old E Fermi 0.7499146302 Delta E_F = -0.73517501E-08 new E FERMI 0.7499146376 DOS(E_F) = 1.297590 +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ =============================================================================== INTERFACE MADELUNG POTENTIALS ATOM Delta_Q MONOPOLE DIPOLE --------------------------------------------- 1 0.000006 -5.414430D-05 1.521106D-06 2 0.000007 -5.789382D-05 2.356280D-06 3 0.000007 -7.243580D-05 4.644289D-06 4 0.000008 -9.636959D-05 7.037892D-06 5 0.000018 -1.272111D-04 1.052721D-05 6 0.000027 -1.732995D-04 1.856488D-05 7 0.000451 -6.768613D-04 1.493999D-04 8 0.041295 -3.337744D-02 6.962243D-03 9 0.040748 -3.295135D-02 5.234881D-03 10 0.555161 -4.878058D-01 5.781152D-02 11 -1.498929 7.670194D-01 2.444622D-02 12 1.449991 -1.388094D+00 1.724990D-02 13 -1.314942 5.883117D-01 -1.155891D-02 14 1.427111 -1.319913D+00 -5.171385D-03 15 -1.403570 7.291118D-01 -1.777743D-04 16 1.428820 -1.320719D+00 5.299377D-03 17 -1.303752 5.808960D-01 1.234078D-02 18 1.486463 -1.417644D+00 -1.073013D-02 19 -1.472790 7.447030D-01 -2.014632D-02 20 1.122094 -9.775896D-01 -5.014765D-04 21 -1.467569 7.452267D-01 1.961402D-02 22 1.486775 -1.413300D+00 1.040618D-02 23 -1.302629 5.850561D-01 -1.237095D-02 24 1.428264 -1.315640D+00 -5.290318D-03 25 -1.407214 7.364444D-01 -4.016370D-05 26 1.427822 -1.314998D+00 5.162004D-03 27 -1.300072 5.841338D-01 1.223842D-02 28 1.486189 -1.411819D+00 -1.061800D-02 29 -1.472728 7.500405D-01 -2.000599D-02 30 1.122375 -9.731965D-01 -2.993666D-04 31 -1.469199 7.500875D-01 1.970266D-02 32 1.486167 -1.409166D+00 1.043030D-02 33 -1.300500 5.873464D-01 -1.233612D-02 34 1.427674 -1.311771D+00 -5.219319D-03 35 -1.407542 7.399683D-01 -1.263275D-05 36 1.427505 -1.311540D+00 5.173863D-03 37 -1.299622 5.870375D-01 1.228450D-02 38 1.485943 -1.408618D+00 -1.051216D-02 39 -1.471074 7.518412D-01 -1.984967D-02 40 1.122414 -9.715095D-01 4.712841D-09 41 -1.471074 7.518412D-01 1.984967D-02 42 1.485943 -1.408618D+00 1.051216D-02 43 -1.299622 5.870374D-01 -1.228450D-02 44 1.427505 -1.311540D+00 -5.173864D-03 45 -1.407542 7.399682D-01 1.263405D-05 46 1.427674 -1.311771D+00 5.219322D-03 47 -1.300500 5.873463D-01 1.233612D-02 48 1.486167 -1.409166D+00 -1.043031D-02 49 -1.469199 7.500875D-01 -1.970267D-02 50 1.122375 -9.731964D-01 2.993440D-04 51 -1.472728 7.500405D-01 2.000598D-02 52 1.486189 -1.411819D+00 1.061799D-02 53 -1.300072 5.841340D-01 -1.223843D-02 54 1.427822 -1.314998D+00 -5.162018D-03 55 -1.407214 7.364445D-01 4.015944D-05 56 1.428264 -1.315640D+00 5.290313D-03 57 -1.302629 5.850563D-01 1.237094D-02 58 1.486775 -1.413300D+00 -1.040621D-02 59 -1.467570 7.452274D-01 -1.961407D-02 60 1.122094 -9.775887D-01 5.013561D-04 61 -1.472789 7.447036D-01 2.014625D-02 62 1.486463 -1.417642D+00 1.073008D-02 63 -1.303752 5.808975D-01 -1.234081D-02 64 1.428820 -1.320718D+00 -5.299403D-03 65 -1.403570 7.291133D-01 1.777568D-04 66 1.427110 -1.319911D+00 5.171350D-03 67 -1.314941 5.883130D-01 1.155887D-02 68 1.449990 -1.388092D+00 -1.725005D-02 69 -1.498932 7.670239D-01 -2.444659D-02 70 0.555157 -4.877971D-01 -5.781294D-02 71 0.040747 -3.293521D-02 -5.237239D-03 72 0.041294 -3.335708D-02 -6.964769D-03 73 0.000451 -6.465035D-04 -1.520269D-04 74 0.000027 -1.322489D-04 -2.120420D-05 75 0.000018 -7.847320D-05 -1.316613D-05 76 0.000008 -3.995172D-05 -9.671803D-06 77 0.000008 -5.423439D-06 -7.272166D-06 78 0.000008 1.891141D-05 -4.731273D-06 79 0.000008 2.625671D-05 -3.639484D-06 80 0.000007 3.817456D-05 -1.273062D-06 --------------------------------------------- =============================================================================== in espcb: 1 0 21 11 in espcb: 2 0 21 11 in espcb: 3 0 21 11 in espcb: 4 0 21 11 in espcb: 5 1 21 11 in espcb: 6 1 21 11 in espcb: 7 1 21 11 in espcb: 8 2 21 11 in espcb: 9 2 21 11 in espcb: 1 0 22 11 in espcb: 2 0 22 11 in espcb: 3 0 22 11 in espcb: 4 0 22 11 in espcb: 5 1 22 11 in espcb: 6 1 22 11 in espcb: 7 1 22 11 in espcb: 8 2 22 11 in espcb: 9 2 22 11 in espcb: 1 0 25 13 in espcb: 2 0 25 13 in espcb: 3 0 25 13 in espcb: 4 0 25 13 in espcb: 5 1 25 13 in espcb: 6 1 25 13 in espcb: 7 1 25 13 in espcb: 8 2 25 13 in espcb: 9 2 25 13 in espcb: 1 0 26 13 in espcb: 2 0 26 13 in espcb: 3 0 26 13 in espcb: 4 0 26 13 in espcb: 5 1 26 13 in espcb: 6 1 26 13 in espcb: 7 1 26 13 in espcb: 8 2 26 13 in espcb: 9 2 26 13 in espcb: 1 0 29 15 in espcb: 2 0 29 15 in espcb: 3 0 29 15 in espcb: 4 0 29 15 in espcb: 5 1 29 15 in espcb: 6 1 29 15 in espcb: 7 1 29 15 in espcb: 8 2 29 15 in espcb: 9 2 29 15 in espcb: 1 0 30 15 in espcb: 2 0 30 15 in espcb: 3 0 30 15 in espcb: 4 0 30 15 in espcb: 5 1 30 15 in espcb: 6 1 30 15 in espcb: 7 1 30 15 in espcb: 8 2 30 15 in espcb: 9 2 30 15 in espcb: 1 0 33 17 in espcb: 2 0 33 17 in espcb: 3 0 33 17 in espcb: 4 0 33 17 in espcb: 5 1 33 17 in espcb: 6 1 33 17 in espcb: 7 1 33 17 in espcb: 8 2 33 17 in espcb: 9 2 33 17 in espcb: 1 0 34 17 in espcb: 2 0 34 17 in espcb: 3 0 34 17 in espcb: 4 0 34 17 in espcb: 5 1 34 17 in espcb: 6 1 34 17 in espcb: 7 1 34 17 in espcb: 8 2 34 17 in espcb: 9 2 34 17 in espcb: 1 0 37 19 in espcb: 2 0 37 19 in espcb: 3 0 37 19 in espcb: 4 0 37 19 in espcb: 5 1 37 19 in espcb: 6 1 37 19 in espcb: 7 1 37 19 in espcb: 8 2 37 19 in espcb: 9 2 37 19 in espcb: 1 0 38 19 in espcb: 2 0 38 19 in espcb: 3 0 38 19 in espcb: 4 0 38 19 in espcb: 5 1 38 19 in espcb: 6 1 38 19 in espcb: 7 1 38 19 in espcb: 8 2 38 19 in espcb: 9 2 38 19 in espcb: 1 0 41 21 in espcb: 2 0 41 21 in espcb: 3 0 41 21 in espcb: 4 0 41 21 in espcb: 5 1 41 21 in espcb: 6 1 41 21 in espcb: 7 1 41 21 in espcb: 8 2 41 21 in espcb: 9 2 41 21 in espcb: 1 0 42 21 in espcb: 2 0 42 21 in espcb: 3 0 42 21 in espcb: 4 0 42 21 in espcb: 5 1 42 21 in espcb: 6 1 42 21 in espcb: 7 1 42 21 in espcb: 8 2 42 21 in espcb: 9 2 42 21 in espcb: 1 0 45 23 in espcb: 2 0 45 23 in espcb: 3 0 45 23 in espcb: 4 0 45 23 in espcb: 5 1 45 23 in espcb: 6 1 45 23 in espcb: 7 1 45 23 in espcb: 8 2 45 23 in espcb: 9 2 45 23 in espcb: 1 0 46 23 in espcb: 2 0 46 23 in espcb: 3 0 46 23 in espcb: 4 0 46 23 in espcb: 5 1 46 23 in espcb: 6 1 46 23 in espcb: 7 1 46 23 in espcb: 8 2 46 23 in espcb: 9 2 46 23 in espcb: 1 0 49 25 in espcb: 2 0 49 25 in espcb: 3 0 49 25 in espcb: 4 0 49 25 in espcb: 5 1 49 25 in espcb: 6 1 49 25 in espcb: 7 1 49 25 in espcb: 8 2 49 25 in espcb: 9 2 49 25 in espcb: 1 0 50 25 in espcb: 2 0 50 25 in espcb: 3 0 50 25 in espcb: 4 0 50 25 in espcb: 5 1 50 25 in espcb: 6 1 50 25 in espcb: 7 1 50 25 in espcb: 8 2 50 25 in espcb: 9 2 50 25 in espcb: 1 0 53 27 in espcb: 2 0 53 27 in espcb: 3 0 53 27 in espcb: 4 0 53 27 in espcb: 5 1 53 27 in espcb: 6 1 53 27 in espcb: 7 1 53 27 in espcb: 8 2 53 27 in espcb: 9 2 53 27 in espcb: 1 0 54 27 in espcb: 2 0 54 27 in espcb: 3 0 54 27 in espcb: 4 0 54 27 in espcb: 5 1 54 27 in espcb: 6 1 54 27 in espcb: 7 1 54 27 in espcb: 8 2 54 27 in espcb: 9 2 54 27 in espcb: 1 0 57 29 in espcb: 2 0 57 29 in espcb: 3 0 57 29 in espcb: 4 0 57 29 in espcb: 5 1 57 29 in espcb: 6 1 57 29 in espcb: 7 1 57 29 in espcb: 8 2 57 29 in espcb: 9 2 57 29 in espcb: 1 0 58 29 in espcb: 2 0 58 29 in espcb: 3 0 58 29 in espcb: 4 0 58 29 in espcb: 5 1 58 29 in espcb: 6 1 58 29 in espcb: 7 1 58 29 in espcb: 8 2 58 29 in espcb: 9 2 58 29 in espcb: 1 0 61 31 in espcb: 2 0 61 31 in espcb: 3 0 61 31 in espcb: 4 0 61 31 in espcb: 5 1 61 31 in espcb: 6 1 61 31 in espcb: 7 1 61 31 in espcb: 8 2 61 31 in espcb: 9 2 61 31 in espcb: 1 0 62 31 in espcb: 2 0 62 31 in espcb: 3 0 62 31 in espcb: 4 0 62 31 in espcb: 5 1 62 31 in espcb: 6 1 62 31 in espcb: 7 1 62 31 in espcb: 8 2 62 31 in espcb: 9 2 62 31 in espcb: 1 0 65 33 in espcb: 2 0 65 33 in espcb: 3 0 65 33 in espcb: 4 0 65 33 in espcb: 5 1 65 33 in espcb: 6 1 65 33 in espcb: 7 1 65 33 in espcb: 8 2 65 33 in espcb: 9 2 65 33 in espcb: 1 0 66 33 in espcb: 2 0 66 33 in espcb: 3 0 66 33 in espcb: 4 0 66 33 in espcb: 5 1 66 33 in espcb: 6 1 66 33 in espcb: 7 1 66 33 in espcb: 8 2 66 33 in espcb: 9 2 66 33 in espcb: 1 0 69 35 in espcb: 2 0 69 35 in espcb: 3 0 69 35 in espcb: 4 0 69 35 in espcb: 5 1 69 35 in espcb: 6 1 69 35 in espcb: 7 1 69 35 in espcb: 8 2 69 35 in espcb: 9 2 69 35 in espcb: 1 0 70 35 in espcb: 2 0 70 35 in espcb: 3 0 70 35 in espcb: 4 0 70 35 in espcb: 5 1 70 35 in espcb: 6 1 70 35 in espcb: 7 1 70 35 in espcb: 8 2 70 35 in espcb: 9 2 70 35 in espcb: 1 0 73 37 in espcb: 2 0 73 37 in espcb: 3 0 73 37 in espcb: 4 0 73 37 in espcb: 5 1 73 37 in espcb: 6 1 73 37 in espcb: 7 1 73 37 in espcb: 8 2 73 37 in espcb: 9 2 73 37 in espcb: 1 0 74 37 in espcb: 2 0 74 37 in espcb: 3 0 74 37 in espcb: 4 0 74 37 in espcb: 5 1 74 37 in espcb: 6 1 74 37 in espcb: 7 1 74 37 in espcb: 8 2 74 37 in espcb: 9 2 74 37 in espcb: 1 0 77 39 in espcb: 2 0 77 39 in espcb: 3 0 77 39 in espcb: 4 0 77 39 in espcb: 5 1 77 39 in espcb: 6 1 77 39 in espcb: 7 1 77 39 in espcb: 8 2 77 39 in espcb: 9 2 77 39 in espcb: 1 0 78 39 in espcb: 2 0 78 39 in espcb: 3 0 78 39 in espcb: 4 0 78 39 in espcb: 5 1 78 39 in espcb: 6 1 78 39 in espcb: 7 1 78 39 in espcb: 8 2 78 39 in espcb: 9 2 78 39 in espcb: 1 0 81 41 in espcb: 2 0 81 41 in espcb: 3 0 81 41 in espcb: 4 0 81 41 in espcb: 5 1 81 41 in espcb: 6 1 81 41 in espcb: 7 1 81 41 in espcb: 8 2 81 41 in espcb: 9 2 81 41 in espcb: 1 0 82 41 in espcb: 2 0 82 41 in espcb: 3 0 82 41 in espcb: 4 0 82 41 in espcb: 5 1 82 41 in espcb: 6 1 82 41 in espcb: 7 1 82 41 in espcb: 8 2 82 41 in espcb: 9 2 82 41 in espcb: 1 0 85 43 in espcb: 2 0 85 43 in espcb: 3 0 85 43 in espcb: 4 0 85 43 in espcb: 5 1 85 43 in espcb: 6 1 85 43 in espcb: 7 1 85 43 in espcb: 8 2 85 43 in espcb: 9 2 85 43 in espcb: 1 0 86 43 in espcb: 2 0 86 43 in espcb: 3 0 86 43 in espcb: 4 0 86 43 in espcb: 5 1 86 43 in espcb: 6 1 86 43 in espcb: 7 1 86 43 in espcb: 8 2 86 43 in espcb: 9 2 86 43 in espcb: 1 0 89 45 in espcb: 2 0 89 45 in espcb: 3 0 89 45 in espcb: 4 0 89 45 in espcb: 5 1 89 45 in espcb: 6 1 89 45 in espcb: 7 1 89 45 in espcb: 8 2 89 45 in espcb: 9 2 89 45 in espcb: 1 0 90 45 in espcb: 2 0 90 45 in espcb: 3 0 90 45 in espcb: 4 0 90 45 in espcb: 5 1 90 45 in espcb: 6 1 90 45 in espcb: 7 1 90 45 in espcb: 8 2 90 45 in espcb: 9 2 90 45 in espcb: 1 0 93 47 in espcb: 2 0 93 47 in espcb: 3 0 93 47 in espcb: 4 0 93 47 in espcb: 5 1 93 47 in espcb: 6 1 93 47 in espcb: 7 1 93 47 in espcb: 8 2 93 47 in espcb: 9 2 93 47 in espcb: 1 0 94 47 in espcb: 2 0 94 47 in espcb: 3 0 94 47 in espcb: 4 0 94 47 in espcb: 5 1 94 47 in espcb: 6 1 94 47 in espcb: 7 1 94 47 in espcb: 8 2 94 47 in espcb: 9 2 94 47 in espcb: 1 0 97 49 in espcb: 2 0 97 49 in espcb: 3 0 97 49 in espcb: 4 0 97 49 in espcb: 5 1 97 49 in espcb: 6 1 97 49 in espcb: 7 1 97 49 in espcb: 8 2 97 49 in espcb: 9 2 97 49 in espcb: 1 0 98 49 in espcb: 2 0 98 49 in espcb: 3 0 98 49 in espcb: 4 0 98 49 in espcb: 5 1 98 49 in espcb: 6 1 98 49 in espcb: 7 1 98 49 in espcb: 8 2 98 49 in espcb: 9 2 98 49 in espcb: 1 0 101 51 in espcb: 2 0 101 51 in espcb: 3 0 101 51 in espcb: 4 0 101 51 in espcb: 5 1 101 51 in espcb: 6 1 101 51 in espcb: 7 1 101 51 in espcb: 8 2 101 51 in espcb: 9 2 101 51 in espcb: 1 0 102 51 in espcb: 2 0 102 51 in espcb: 3 0 102 51 in espcb: 4 0 102 51 in espcb: 5 1 102 51 in espcb: 6 1 102 51 in espcb: 7 1 102 51 in espcb: 8 2 102 51 in espcb: 9 2 102 51 in espcb: 1 0 105 53 in espcb: 2 0 105 53 in espcb: 3 0 105 53 in espcb: 4 0 105 53 in espcb: 5 1 105 53 in espcb: 6 1 105 53 in espcb: 7 1 105 53 in espcb: 8 2 105 53 in espcb: 9 2 105 53 in espcb: 1 0 106 53 in espcb: 2 0 106 53 in espcb: 3 0 106 53 in espcb: 4 0 106 53 in espcb: 5 1 106 53 in espcb: 6 1 106 53 in espcb: 7 1 106 53 in espcb: 8 2 106 53 in espcb: 9 2 106 53 in espcb: 1 0 109 55 in espcb: 2 0 109 55 in espcb: 3 0 109 55 in espcb: 4 0 109 55 in espcb: 5 1 109 55 in espcb: 6 1 109 55 in espcb: 7 1 109 55 in espcb: 8 2 109 55 in espcb: 9 2 109 55 in espcb: 1 0 110 55 in espcb: 2 0 110 55 in espcb: 3 0 110 55 in espcb: 4 0 110 55 in espcb: 5 1 110 55 in espcb: 6 1 110 55 in espcb: 7 1 110 55 in espcb: 8 2 110 55 in espcb: 9 2 110 55 in espcb: 1 0 113 57 in espcb: 2 0 113 57 in espcb: 3 0 113 57 in espcb: 4 0 113 57 in espcb: 5 1 113 57 in espcb: 6 1 113 57 in espcb: 7 1 113 57 in espcb: 8 2 113 57 in espcb: 9 2 113 57 in espcb: 1 0 114 57 in espcb: 2 0 114 57 in espcb: 3 0 114 57 in espcb: 4 0 114 57 in espcb: 5 1 114 57 in espcb: 6 1 114 57 in espcb: 7 1 114 57 in espcb: 8 2 114 57 in espcb: 9 2 114 57 in espcb: 1 0 117 59 in espcb: 2 0 117 59 in espcb: 3 0 117 59 in espcb: 4 0 117 59 in espcb: 5 1 117 59 in espcb: 6 1 117 59 in espcb: 7 1 117 59 in espcb: 8 2 117 59 in espcb: 9 2 117 59 in espcb: 1 0 118 59 in espcb: 2 0 118 59 in espcb: 3 0 118 59 in espcb: 4 0 118 59 in espcb: 5 1 118 59 in espcb: 6 1 118 59 in espcb: 7 1 118 59 in espcb: 8 2 118 59 in espcb: 9 2 118 59 in espcb: 1 0 121 61 in espcb: 2 0 121 61 in espcb: 3 0 121 61 in espcb: 4 0 121 61 in espcb: 5 1 121 61 in espcb: 6 1 121 61 in espcb: 7 1 121 61 in espcb: 8 2 121 61 in espcb: 9 2 121 61 in espcb: 1 0 122 61 in espcb: 2 0 122 61 in espcb: 3 0 122 61 in espcb: 4 0 122 61 in espcb: 5 1 122 61 in espcb: 6 1 122 61 in espcb: 7 1 122 61 in espcb: 8 2 122 61 in espcb: 9 2 122 61 in espcb: 1 0 125 63 in espcb: 2 0 125 63 in espcb: 3 0 125 63 in espcb: 4 0 125 63 in espcb: 5 1 125 63 in espcb: 6 1 125 63 in espcb: 7 1 125 63 in espcb: 8 2 125 63 in espcb: 9 2 125 63 in espcb: 1 0 126 63 in espcb: 2 0 126 63 in espcb: 3 0 126 63 in espcb: 4 0 126 63 in espcb: 5 1 126 63 in espcb: 6 1 126 63 in espcb: 7 1 126 63 in espcb: 8 2 126 63 in espcb: 9 2 126 63 in espcb: 1 0 129 65 in espcb: 2 0 129 65 in espcb: 3 0 129 65 in espcb: 4 0 129 65 in espcb: 5 1 129 65 in espcb: 6 1 129 65 in espcb: 7 1 129 65 in espcb: 8 2 129 65 in espcb: 9 2 129 65 in espcb: 1 0 130 65 in espcb: 2 0 130 65 in espcb: 3 0 130 65 in espcb: 4 0 130 65 in espcb: 5 1 130 65 in espcb: 6 1 130 65 in espcb: 7 1 130 65 in espcb: 8 2 130 65 in espcb: 9 2 130 65 in espcb: 1 0 133 67 in espcb: 2 0 133 67 in espcb: 3 0 133 67 in espcb: 4 0 133 67 in espcb: 5 1 133 67 in espcb: 6 1 133 67 in espcb: 7 1 133 67 in espcb: 8 2 133 67 in espcb: 9 2 133 67 in espcb: 1 0 134 67 in espcb: 2 0 134 67 in espcb: 3 0 134 67 in espcb: 4 0 134 67 in espcb: 5 1 134 67 in espcb: 6 1 134 67 in espcb: 7 1 134 67 in espcb: 8 2 134 67 in espcb: 9 2 134 67 in espcb: 1 0 137 69 in espcb: 2 0 137 69 in espcb: 3 0 137 69 in espcb: 4 0 137 69 in espcb: 5 1 137 69 in espcb: 6 1 137 69 in espcb: 7 1 137 69 in espcb: 8 2 137 69 in espcb: 9 2 137 69 in espcb: 1 0 138 69 in espcb: 2 0 138 69 in espcb: 3 0 138 69 in espcb: 4 0 138 69 in espcb: 5 1 138 69 in espcb: 6 1 138 69 in espcb: 7 1 138 69 in espcb: 8 2 138 69 in espcb: 9 2 138 69 SPHERE : read LEBEDEV mesh Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Vacancies are ignored for VBC VOL INT. 1423.860719306 VAV INT. -1524.203412647 VMT ZERO 1.070472267 =============================================================================== MIXSTR 2.000000000000000E-002 rms-error for atom 1 :v+ + v- = 3.4433D-07 , v+ - v- = 1.1253D-10 rms-error non spherical contribution for atom 1 :v+ + v- = 1.2720D-07 , v+ - v- = 1.6270D-16 rms-error for atom 2 :v+ + v- = 3.3562D-07 , v+ - v- = 1.9106D-10 rms-error non spherical contribution for atom 2 :v+ + v- = 1.2779D-07 , v+ - v- = 2.2520D-16 rms-error for atom 3 :v+ + v- = 3.4957D-07 , v+ - v- = 9.8598D-11 rms-error non spherical contribution for atom 3 :v+ + v- = 9.9941D-08 , v+ - v- = 7.7819D-17 rms-error for atom 4 :v+ + v- = 3.2224D-07 , v+ - v- = 1.0057D-10 rms-error non spherical contribution for atom 4 :v+ + v- = 1.0414D-07 , v+ - v- = 1.0002D-16 rms-error for atom 5 :v+ + v- = 3.0248D-07 , v+ - v- = 5.1486D-11 rms-error non spherical contribution for atom 5 :v+ + v- = 1.1375D-07 , v+ - v- = 1.1890D-16 rms-error for atom 6 :v+ + v- = 2.9660D-07 , v+ - v- = 1.8015D-11 rms-error non spherical contribution for atom 6 :v+ + v- = 9.2812D-08 , v+ - v- = 1.2472D-16 rms-error for atom 7 :v+ + v- = 2.8529D-07 , v+ - v- = 2.8227D-10 rms-error non spherical contribution for atom 7 :v+ + v- = 8.2529D-08 , v+ - v- = 2.1977D-15 rms-error for atom 8 :v+ + v- = 2.3670D-07 , v+ - v- = 3.8346D-11 rms-error non spherical contribution for atom 8 :v+ + v- = 1.5262D-07 , v+ - v- = 6.8975D-15 rms-error for atom 9 :v+ + v- = 2.2710D-07 , v+ - v- = 9.3493D-11 rms-error non spherical contribution for atom 9 :v+ + v- = 1.0406D-07 , v+ - v- = 8.8697D-15 rms-error for atom 10 :v+ + v- = 2.3118D-07 , v+ - v- = 2.6978D-10 rms-error non spherical contribution for atom 10 :v+ + v- = 6.1800D-07 , v+ - v- = 9.5876D-15 rms-error for atom 11 :v+ + v- = 1.8750D-07 , v+ - v- = 2.3186D-09 rms-error non spherical contribution for atom 11 :v+ + v- = 7.5211D-08 , v+ - v- = 1.1511D-14 rms-error for atom 12 :v+ + v- = 1.8294D-07 , v+ - v- = 1.0641D-10 rms-error non spherical contribution for atom 12 :v+ + v- = 1.3868D-07 , v+ - v- = 1.3030D-14 rms-error for atom 13 :v+ + v- = 1.7082D-07 , v+ - v- = 1.6199D-08 rms-error non spherical contribution for atom 13 :v+ + v- = 5.1386D-08 , v+ - v- = 1.3205D-14 rms-error for atom 14 :v+ + v- = 1.4322D-07 , v+ - v- = 3.3566D-10 rms-error non spherical contribution for atom 14 :v+ + v- = 5.6322D-08 , v+ - v- = 1.5656D-14 rms-error for atom 15 :v+ + v- = 1.1670D-07 , v+ - v- = 2.1596D-12 rms-error non spherical contribution for atom 15 :v+ + v- = 5.4471D-08 , v+ - v- = 3.0907D-14 rms-error for atom 16 :v+ + v- = 1.1400D-07 , v+ - v- = 1.0480D-09 rms-error non spherical contribution for atom 16 :v+ + v- = 3.8315D-08 , v+ - v- = 1.2555D-14 rms-error for atom 17 :v+ + v- = 1.0329D-07 , v+ - v- = 5.6797D-09 rms-error non spherical contribution for atom 17 :v+ + v- = 3.5300D-08 , v+ - v- = 5.9366D-15 rms-error for atom 18 :v+ + v- = 9.0401D-08 , v+ - v- = 6.4819D-10 rms-error non spherical contribution for atom 18 :v+ + v- = 4.4120D-08 , v+ - v- = 1.0976D-14 rms-error for atom 19 :v+ + v- = 6.0076D-08 , v+ - v- = 5.3994D-09 rms-error non spherical contribution for atom 19 :v+ + v- = 2.7115D-08 , v+ - v- = 1.4992D-14 rms-error for atom 20 :v+ + v- = 6.0172D-08 , v+ - v- = 1.0905D-10 rms-error non spherical contribution for atom 20 :v+ + v- = 2.8306D-08 , v+ - v- = 1.3351D-14 rms-error for atom 21 :v+ + v- = 3.6529D-08 , v+ - v- = 4.0192D-09 rms-error non spherical contribution for atom 21 :v+ + v- = 2.5561D-08 , v+ - v- = 7.5338D-15 rms-error for atom 22 :v+ + v- = 6.1085D-08 , v+ - v- = 2.7871D-10 rms-error non spherical contribution for atom 22 :v+ + v- = 3.0105D-08 , v+ - v- = 1.3172D-14 rms-error for atom 23 :v+ + v- = 3.1455D-08 , v+ - v- = 1.2334D-08 rms-error non spherical contribution for atom 23 :v+ + v- = 1.6526D-08 , v+ - v- = 1.9211D-14 rms-error for atom 24 :v+ + v- = 1.0884D-08 , v+ - v- = 4.8580D-10 rms-error non spherical contribution for atom 24 :v+ + v- = 3.2527D-08 , v+ - v- = 2.1920D-14 rms-error for atom 25 :v+ + v- = 3.1011D-08 , v+ - v- = 2.1921D-13 rms-error non spherical contribution for atom 25 :v+ + v- = 2.8944D-08 , v+ - v- = 3.0630D-14 rms-error for atom 26 :v+ + v- = 3.2471D-08 , v+ - v- = 5.2785D-10 rms-error non spherical contribution for atom 26 :v+ + v- = 1.7221D-08 , v+ - v- = 1.7995D-14 rms-error for atom 27 :v+ + v- = 3.9142D-08 , v+ - v- = 4.0264D-09 rms-error non spherical contribution for atom 27 :v+ + v- = 2.2259D-08 , v+ - v- = 1.3024D-14 rms-error for atom 28 :v+ + v- = 8.7616D-08 , v+ - v- = 6.7612D-10 rms-error non spherical contribution for atom 28 :v+ + v- = 3.7754D-08 , v+ - v- = 1.0629D-14 rms-error for atom 29 :v+ + v- = 6.9828D-08 , v+ - v- = 2.3968D-09 rms-error non spherical contribution for atom 29 :v+ + v- = 2.9022D-08 , v+ - v- = 6.5928D-15 rms-error for atom 30 :v+ + v- = 8.7507D-08 , v+ - v- = 2.5199D-11 rms-error non spherical contribution for atom 30 :v+ + v- = 3.3937D-08 , v+ - v- = 7.5940D-15 rms-error for atom 31 :v+ + v- = 1.0791D-07 , v+ - v- = 1.8451D-09 rms-error non spherical contribution for atom 31 :v+ + v- = 3.8053D-08 , v+ - v- = 7.1323D-15 rms-error for atom 32 :v+ + v- = 1.5771D-07 , v+ - v- = 2.2514D-10 rms-error non spherical contribution for atom 32 :v+ + v- = 4.5705D-08 , v+ - v- = 9.9634D-15 rms-error for atom 33 :v+ + v- = 1.1792D-07 , v+ - v- = 7.7198D-09 rms-error non spherical contribution for atom 33 :v+ + v- = 3.6473D-08 , v+ - v- = 1.0094D-14 rms-error for atom 34 :v+ + v- = 1.3132D-07 , v+ - v- = 5.1665D-10 rms-error non spherical contribution for atom 34 :v+ + v- = 4.9216D-08 , v+ - v- = 1.5167D-14 rms-error for atom 35 :v+ + v- = 1.5060D-07 , v+ - v- = 1.9144D-13 rms-error non spherical contribution for atom 35 :v+ + v- = 5.5398D-08 , v+ - v- = 3.0033D-14 rms-error for atom 36 :v+ + v- = 1.4448D-07 , v+ - v- = 1.3109D-10 rms-error non spherical contribution for atom 36 :v+ + v- = 4.6858D-08 , v+ - v- = 1.6784D-14 rms-error for atom 37 :v+ + v- = 1.4366D-07 , v+ - v- = 2.1464D-09 rms-error non spherical contribution for atom 37 :v+ + v- = 4.5200D-08 , v+ - v- = 1.3018D-14 rms-error for atom 38 :v+ + v- = 1.5621D-07 , v+ - v- = 1.9740D-10 rms-error non spherical contribution for atom 38 :v+ + v- = 6.0730D-08 , v+ - v- = 1.3992D-14 rms-error for atom 39 :v+ + v- = 1.5522D-07 , v+ - v- = 2.2139D-09 rms-error non spherical contribution for atom 39 :v+ + v- = 5.4311D-08 , v+ - v- = 1.2582D-14 rms-error for atom 40 :v+ + v- = 1.6189D-07 , v+ - v- = 1.0097D-11 rms-error non spherical contribution for atom 40 :v+ + v- = 5.4567D-08 , v+ - v- = 1.6443D-13 rms-error for atom 41 :v+ + v- = 1.5621D-07 , v+ - v- = 1.0694D-09 rms-error non spherical contribution for atom 41 :v+ + v- = 5.5504D-08 , v+ - v- = 4.6027D-13 rms-error for atom 42 :v+ + v- = 1.5405D-07 , v+ - v- = 2.5339D-10 rms-error non spherical contribution for atom 42 :v+ + v- = 5.9995D-08 , v+ - v- = 2.2756D-13 rms-error for atom 43 :v+ + v- = 1.4494D-07 , v+ - v- = 5.8125D-09 rms-error non spherical contribution for atom 43 :v+ + v- = 4.4607D-08 , v+ - v- = 8.4625D-14 rms-error for atom 44 :v+ + v- = 1.4217D-07 , v+ - v- = 6.1304D-10 rms-error non spherical contribution for atom 44 :v+ + v- = 5.1812D-08 , v+ - v- = 2.1430D-14 rms-error for atom 45 :v+ + v- = 1.4754D-07 , v+ - v- = 3.4838D-13 rms-error non spherical contribution for atom 45 :v+ + v- = 5.4410D-08 , v+ - v- = 3.2334D-14 rms-error for atom 46 :v+ + v- = 1.2846D-07 , v+ - v- = 5.1283D-10 rms-error non spherical contribution for atom 46 :v+ + v- = 4.2561D-08 , v+ - v- = 1.9411D-14 rms-error for atom 47 :v+ + v- = 1.1400D-07 , v+ - v- = 1.0773D-08 rms-error non spherical contribution for atom 47 :v+ + v- = 3.7648D-08 , v+ - v- = 1.2327D-14 rms-error for atom 48 :v+ + v- = 1.1437D-07 , v+ - v- = 1.6442D-10 rms-error non spherical contribution for atom 48 :v+ + v- = 4.7589D-08 , v+ - v- = 8.4957D-15 rms-error for atom 49 :v+ + v- = 1.0644D-07 , v+ - v- = 6.2727D-10 rms-error non spherical contribution for atom 49 :v+ + v- = 3.5830D-08 , v+ - v- = 6.9980D-15 rms-error for atom 50 :v+ + v- = 8.3078D-08 , v+ - v- = 6.0344D-10 rms-error non spherical contribution for atom 50 :v+ + v- = 3.3621D-08 , v+ - v- = 1.0778D-14 rms-error for atom 51 :v+ + v- = 6.3303D-08 , v+ - v- = 9.6679D-10 rms-error non spherical contribution for atom 51 :v+ + v- = 2.9546D-08 , v+ - v- = 9.5995D-15 rms-error for atom 52 :v+ + v- = 5.5297D-08 , v+ - v- = 5.6910D-10 rms-error non spherical contribution for atom 52 :v+ + v- = 3.3311D-08 , v+ - v- = 1.9075D-14 rms-error for atom 53 :v+ + v- = 3.1750D-08 , v+ - v- = 5.9185D-09 rms-error non spherical contribution for atom 53 :v+ + v- = 1.7892D-08 , v+ - v- = 2.2919D-14 rms-error for atom 54 :v+ + v- = 2.4454D-08 , v+ - v- = 4.8061D-10 rms-error non spherical contribution for atom 54 :v+ + v- = 2.8353D-08 , v+ - v- = 2.4920D-14 rms-error for atom 55 :v+ + v- = 2.4711D-08 , v+ - v- = 2.0876D-13 rms-error non spherical contribution for atom 55 :v+ + v- = 2.8624D-08 , v+ - v- = 3.0974D-14 rms-error for atom 56 :v+ + v- = 1.2448D-08 , v+ - v- = 6.0571D-10 rms-error non spherical contribution for atom 56 :v+ + v- = 2.3294D-08 , v+ - v- = 1.7400D-14 rms-error for atom 57 :v+ + v- = 3.9607D-08 , v+ - v- = 1.0222D-08 rms-error non spherical contribution for atom 57 :v+ + v- = 2.1135D-08 , v+ - v- = 1.2474D-14 rms-error for atom 58 :v+ + v- = 4.8513D-08 , v+ - v- = 5.8088D-10 rms-error non spherical contribution for atom 58 :v+ + v- = 3.5475D-08 , v+ - v- = 1.0062D-14 rms-error for atom 59 :v+ + v- = 4.4888D-08 , v+ - v- = 3.6295D-09 rms-error non spherical contribution for atom 59 :v+ + v- = 2.6149D-08 , v+ - v- = 6.1493D-15 rms-error for atom 60 :v+ + v- = 7.0851D-08 , v+ - v- = 2.5321D-10 rms-error non spherical contribution for atom 60 :v+ + v- = 3.0362D-08 , v+ - v- = 5.3736D-15 rms-error for atom 61 :v+ + v- = 7.1644D-08 , v+ - v- = 4.0698D-09 rms-error non spherical contribution for atom 61 :v+ + v- = 3.2476D-08 , v+ - v- = 9.1655D-15 rms-error for atom 62 :v+ + v- = 1.0170D-07 , v+ - v- = 4.8397D-10 rms-error non spherical contribution for atom 62 :v+ + v- = 4.4796D-08 , v+ - v- = 1.0054D-14 rms-error for atom 63 :v+ + v- = 1.1986D-07 , v+ - v- = 1.0593D-08 rms-error non spherical contribution for atom 63 :v+ + v- = 3.6688D-08 , v+ - v- = 4.0984D-14 rms-error for atom 64 :v+ + v- = 1.2685D-07 , v+ - v- = 1.8052D-09 rms-error non spherical contribution for atom 64 :v+ + v- = 4.8115D-08 , v+ - v- = 3.4552D-14 rms-error for atom 65 :v+ + v- = 1.2954D-07 , v+ - v- = 1.3388D-12 rms-error non spherical contribution for atom 65 :v+ + v- = 5.8687D-08 , v+ - v- = 7.4142D-14 rms-error for atom 66 :v+ + v- = 1.5692D-07 , v+ - v- = 5.7022D-10 rms-error non spherical contribution for atom 66 :v+ + v- = 5.5338D-08 , v+ - v- = 2.2263D-13 rms-error for atom 67 :v+ + v- = 1.8488D-07 , v+ - v- = 7.6209D-09 rms-error non spherical contribution for atom 67 :v+ + v- = 5.6334D-08 , v+ - v- = 7.0028D-14 rms-error for atom 68 :v+ + v- = 2.1000D-07 , v+ - v- = 1.3838D-10 rms-error non spherical contribution for atom 68 :v+ + v- = 1.4187D-07 , v+ - v- = 3.3311D-14 rms-error for atom 69 :v+ + v- = 2.0048D-07 , v+ - v- = 4.2109D-09 rms-error non spherical contribution for atom 69 :v+ + v- = 7.9217D-08 , v+ - v- = 5.0000D-14 rms-error for atom 70 :v+ + v- = 2.4644D-07 , v+ - v- = 9.9167D-11 rms-error non spherical contribution for atom 70 :v+ + v- = 6.1829D-07 , v+ - v- = 2.4095D-14 rms-error for atom 71 :v+ + v- = 2.4072D-07 , v+ - v- = 1.1620D-10 rms-error non spherical contribution for atom 71 :v+ + v- = 1.0822D-07 , v+ - v- = 1.7750D-14 rms-error for atom 72 :v+ + v- = 2.4897D-07 , v+ - v- = 5.2591D-10 rms-error non spherical contribution for atom 72 :v+ + v- = 1.5620D-07 , v+ - v- = 2.4439D-14 rms-error for atom 73 :v+ + v- = 3.0156D-07 , v+ - v- = 1.4793D-10 rms-error non spherical contribution for atom 73 :v+ + v- = 8.7255D-08 , v+ - v- = 1.1113D-15 rms-error for atom 74 :v+ + v- = 3.1342D-07 , v+ - v- = 7.4493D-11 rms-error non spherical contribution for atom 74 :v+ + v- = 9.8094D-08 , v+ - v- = 1.6383D-16 rms-error for atom 75 :v+ + v- = 3.1950D-07 , v+ - v- = 3.2611D-11 rms-error non spherical contribution for atom 75 :v+ + v- = 1.2017D-07 , v+ - v- = 1.6743D-16 rms-error for atom 76 :v+ + v- = 3.4043D-07 , v+ - v- = 2.1979D-11 rms-error non spherical contribution for atom 76 :v+ + v- = 1.0997D-07 , v+ - v- = 1.2171D-16 rms-error for atom 77 :v+ + v- = 3.6907D-07 , v+ - v- = 7.2971D-10 rms-error non spherical contribution for atom 77 :v+ + v- = 1.0551D-07 , v+ - v- = 5.3582D-17 rms-error for atom 78 :v+ + v- = 3.5408D-07 , v+ - v- = 1.9255D-10 rms-error non spherical contribution for atom 78 :v+ + v- = 1.3481D-07 , v+ - v- = 3.0179D-16 rms-error for atom 79 :v+ + v- = 3.6328D-07 , v+ - v- = 1.8172D-10 rms-error non spherical contribution for atom 79 :v+ + v- = 1.3409D-07 , v+ - v- = 2.5645D-16 rms-error for atom 80 :v+ + v- = 4.1184D-07 , v+ - v- = 7.2546D-11 rms-error non spherical contribution for atom 80 :v+ + v- = 1.1232D-07 , v+ - v- = 9.9006D-17 ------------------------------------------------------------------------------- ITERATION 18 average rms-error : v+ + v- = 2.2362D-07 v+ - v- = 3.7283D-09 ------------------------------------------------------------------------------- mixing factor used : 2.00D-02 =============================================================================== generalized anderson method used Iteration index (read in): 18 amj , ---> j=2, 17 -6.02D-01 -1.93D+00 3.93D-01 1.29D+00 -2.03D-01 9.76D-02 -1.21D-01 1.64D-02 -9.11D-02 1.45D-01 -2.57D-02 -8.82D-02 5.50D-04 -2.31D-01 -2.19D-01 -1.01D+00 ================================ TOTAL ENERGIES =============================== Total energies atom 1 ----------------------- single particle energies spin down core contribution : s = 0.00000000 valence contribution : s = 0.00000031 p = 0.00000101 d = 0.00000059 f = 0.00000017 ns -0.00000032 single particle energies spin up core contribution : s = 0.00000000 valence contribution : s = 0.00000031 p = 0.00000101 d = 0.00000059 f = 0.00000017 ns -0.00000032 -------------------------------------------------------------------- total contribution of the single particle energies : 0.00000349 band energy per atom : 0.0000034934 coulomb contribution : 0 -0.00000000 1 0.00000000 2 0.00000002 3 0.00000084 4 0.00000012 5 0.00000000 6 0.00000000 -------------------------------------------------------------------- tot. coulomb contribution : 0.00000097 ex.-cor. contribution : 0 -0.00000008 1 0.00000000 2 -0.00002058 3 -0.00509878 4 -0.00054149 5 0.00000000 6 0.00000000 -------------------------------------------------------------------- tot. ex.-cor. contribution : -0.00566093 eff. pot. contribution : -0.00000685 total double counting contribution : -0.00566681 Total contribution of atom 1 = -0.00566332 ---------------------------------------------------------------------- Total energies atom 2 ----------------------- single particle energies spin down core contribution : s = 0.00000000 valence contribution : s = 0.00000039 p = 0.00000103 d = 0.00000063 f = 0.00000019 ns -0.00000036 single particle energies spin up core contribution : s = 0.00000000 valence contribution : s = 0.00000039 p = 0.00000103 d = 0.00000063 f = 0.00000019 ns -0.00000036 -------------------------------------------------------------------- total contribution of the single particle energies : 0.00000376 band energy per atom : 0.0000037602 coulomb contribution : 0 -0.00000000 1 -0.00000000 2 0.00000012 3 0.00000391 4 0.00000552 5 0.00000000 6 -0.00000000 -------------------------------------------------------------------- tot. coulomb contribution : 0.00000955 ex.-cor. contribution : 0 -0.00000009 1 0.00000001 2 -0.00013355 3 -0.00945349 4 -0.02062341 5 0.00000001 6 0.00000000 -------------------------------------------------------------------- tot. ex.-cor. contribution : -0.03021053 eff. pot. contribution : -0.00000733 total double counting contribution : -0.03020831 Total contribution of atom 2 = -0.03020455 ---------------------------------------------------------------------- Total energies atom 3 ----------------------- single particle energies spin down core contribution : s = 0.00000000 valence contribution : s = 0.00000038 p = 0.00000098 d = 0.00000058 f = 0.00000017 ns -0.00000010 single particle energies spin up core contribution : s = 0.00000000 valence contribution : s = 0.00000038 p = 0.00000098 d = 0.00000058 f = 0.00000017 ns -0.00000010 -------------------------------------------------------------------- total contribution of the single particle energies : 0.00000402 band energy per atom : 0.0000040205 coulomb contribution : 0 -0.00000000 1 -0.00000000 2 0.00000000 3 0.00000000 4 0.00000000 5 0.00000000 6 0.00000000 -------------------------------------------------------------------- tot. coulomb contribution : 0.00000000 ex.-cor. contribution : 0 -0.00000009 1 -0.00000000 2 -0.00000385 3 -0.00000818 4 -0.00003603 5 0.00000000 6 0.00000000 -------------------------------------------------------------------- tot. ex.-cor. contribution : -0.00004815 eff. pot. contribution : -0.00000779 total double counting contribution : -0.00005594 Total contribution of atom 3 = -0.00005192 ---------------------------------------------------------------------- Total energies atom 4 ----------------------- single particle energies spin down core contribution : s = 0.00000000 valence contribution : s = 0.00000047 p = 0.00000107 d = 0.00000060 f = 0.00000017 ns -0.00000014 single particle energies spin up core contribution : s = 0.00000000 valence contribution : s = 0.00000047 p = 0.00000107 d = 0.00000060 f = 0.00000017 ns -0.00000014 -------------------------------------------------------------------- total contribution of the single particle energies : 0.00000436 band energy per atom : 0.0000043556 coulomb contribution : 0 -0.00000000 1 -0.00000000 2 0.00000448 3 0.00000693 4 0.00000586 5 0.00000000 6 0.00000000 -------------------------------------------------------------------- tot. coulomb contribution : 0.00001727 ex.-cor. contribution : 0 -0.00000010 1 0.00000002 2 -0.00385436 3 -0.01531714 4 -0.01842539 5 0.00000001 6 0.00000000 -------------------------------------------------------------------- tot. ex.-cor. contribution : -0.03759697 eff. pot. contribution : -0.00000837 total double counting contribution : -0.03758807 Total contribution of atom 4 = -0.03758371 ---------------------------------------------------------------------- Total energies atom 5 ----------------------- single particle energies spin down core contribution : s = 0.00000000 valence contribution : s = 0.00000111 p = 0.00000168 d = 0.00000096 f = 0.00000034 ns 0.00000094 single particle energies spin up core contribution : s = 0.00000000 valence contribution : s = 0.00000111 p = 0.00000168 d = 0.00000096 f = 0.00000034 ns 0.00000094 -------------------------------------------------------------------- total contribution of the single particle energies : 0.00001007 band energy per atom : 0.0000100653 coulomb contribution : 0 -0.00000000 1 -0.00000000 2 0.00003405 3 -0.00000000 4 0.00002689 5 -0.00000000 6 -0.00000000 -------------------------------------------------------------------- tot. coulomb contribution : 0.00006093 ex.-cor. contribution : 0 -0.00000021 1 -0.00000003 2 -0.03547537 3 -0.00000002 4 -0.05120483 5 -0.00000000 6 -0.00000000 -------------------------------------------------------------------- tot. ex.-cor. contribution : -0.08668047 eff. pot. contribution : -0.00001906 total double counting contribution : -0.08663859 Total contribution of atom 5 = -0.08662853 ---------------------------------------------------------------------- Total energies atom 6 ----------------------- single particle energies spin down core contribution : s = 0.00000000 valence contribution : s = 0.00000284 p = 0.00000262 d = 0.00000111 f = 0.00000036 ns 0.00000102 single particle energies spin up core contribution : s = 0.00000000 valence contribution : s = 0.00000284 p = 0.00000262 d = 0.00000111 f = 0.00000036 ns 0.00000102 -------------------------------------------------------------------- total contribution of the single particle energies : 0.00001593 band energy per atom : 0.0000159264 coulomb contribution : 0 -0.00000000 1 -0.00000000 2 0.00000447 3 0.00000693 4 0.00000586 5 -0.00000000 6 -0.00000000 -------------------------------------------------------------------- tot. coulomb contribution : 0.00001725 ex.-cor. contribution : 0 -0.00000037 1 -0.00000010 2 -0.00384850 3 -0.01531527 4 -0.01841561 5 0.00000001 6 0.00000000 -------------------------------------------------------------------- tot. ex.-cor. contribution : -0.03757984 eff. pot. contribution : -0.00002849 total double counting contribution : -0.03759108 Total contribution of atom 6 = -0.03757515 ---------------------------------------------------------------------- Total energies atom 7 ----------------------- single particle energies spin down core contribution : s = 0.00000000 valence contribution : s = 0.00004555 p = 0.00004218 d = 0.00002007 f = 0.00000864 ns 0.00001433 single particle energies spin up core contribution : s = 0.00000000 valence contribution : s = 0.00004555 p = 0.00004218 d = 0.00002007 f = 0.00000864 ns 0.00001433 -------------------------------------------------------------------- total contribution of the single particle energies : 0.00026156 band energy per atom : 0.0002615629 coulomb contribution : 0 -0.00000005 1 -0.00000006 2 -0.00000005 3 -0.00000001 4 0.00000000 5 -0.00000000 6 -0.00000000 -------------------------------------------------------------------- tot. coulomb contribution : -0.00000018 ex.-cor. contribution : 0 -0.00001190 1 -0.00000762 2 -0.00000910 3 -0.00001090 4 -0.00003578 5 -0.00000006 6 0.00000001 -------------------------------------------------------------------- tot. ex.-cor. contribution : -0.00007535 eff. pot. contribution : -0.00047160 total double counting contribution : -0.00054712 Total contribution of atom 7 = -0.00028556 ---------------------------------------------------------------------- Total energies atom 8 ----------------------- single particle energies spin down core contribution : s = 0.00000000 valence contribution : s = 0.00260956 p = 0.00248700 d = 0.00116974 f = 0.00040719 ns 0.00359496 single particle energies spin up core contribution : s = 0.00000000 valence contribution : s = 0.00260956 p = 0.00248700 d = 0.00116974 f = 0.00040719 ns 0.00359496 -------------------------------------------------------------------- total contribution of the single particle energies : 0.02053691 band energy per atom : 0.0205369056 coulomb contribution : 0 -0.00012871 1 -0.00026332 2 -0.00024059 3 -0.00014172 4 -0.00005469 5 -0.00001285 6 -0.00000206 -------------------------------------------------------------------- tot. coulomb contribution : -0.00084394 ex.-cor. contribution : 0 -0.00286862 1 -0.00295369 2 -0.00417047 3 -0.01403877 4 -0.01255578 5 -0.00004678 6 0.00000928 -------------------------------------------------------------------- tot. ex.-cor. contribution : -0.03662483 eff. pot. contribution : -0.02947779 total double counting contribution : -0.06694655 Total contribution of atom 8 = -0.04640965 ---------------------------------------------------------------------- Total energies atom 9 ----------------------- single particle energies spin down core contribution : s = 0.00000000 valence contribution : s = 0.00321442 p = 0.00274212 d = 0.00112492 f = 0.00037353 ns 0.00295715 single particle energies spin up core contribution : s = 0.00000000 valence contribution : s = 0.00321442 p = 0.00274212 d = 0.00112492 f = 0.00037353 ns 0.00295715 -------------------------------------------------------------------- total contribution of the single particle energies : 0.02082428 band energy per atom : 0.0208242770 coulomb contribution : 0 -0.00007845 1 -0.00010658 2 -0.00002719 3 -0.00000362 4 -0.00001121 5 -0.00000758 6 -0.00000258 -------------------------------------------------------------------- tot. coulomb contribution : -0.00023721 ex.-cor. contribution : 0 -0.00373595 1 -0.00306530 2 -0.00101993 3 -0.00359396 4 -0.00057425 5 -0.00015560 6 -0.00004227 -------------------------------------------------------------------- tot. ex.-cor. contribution : -0.01218727 eff. pot. contribution : -0.03253444 total double counting contribution : -0.04495892 Total contribution of atom 9 = -0.02413464 ---------------------------------------------------------------------- Total energies atom 10 ----------------------- single particle energies spin down core contribution : s = 0.00000000 valence contribution : s = 0.04080542 p = 0.04892107 d = 0.02504827 f = 0.00875433 ns -0.00676548 single particle energies spin up core contribution : s = 0.00000000 valence contribution : s = 0.04080542 p = 0.04892107 d = 0.02504827 f = 0.00875433 ns -0.00676548 -------------------------------------------------------------------- total contribution of the single particle energies : 0.23352724 band energy per atom : 0.2335272374 coulomb contribution : 0 -0.01864943 1 -0.01161960 2 -0.00002354 3 -0.00211142 4 -0.00003139 5 0.00004272 6 0.00002438 -------------------------------------------------------------------- tot. coulomb contribution : -0.03236828 ex.-cor. contribution : 0 -0.17484652 1 -0.04426465 2 -0.00071111 3 -0.00172490 4 0.01259505 5 0.00058184 6 0.00042850 -------------------------------------------------------------------- tot. ex.-cor. contribution : -0.20794179 eff. pot. contribution : -0.26172940 total double counting contribution : -0.50203947 Total contribution of atom 10 = -0.26851223 ---------------------------------------------------------------------- Total energies atom 11 ----------------------- single particle energies spin down core contribution : s = -2755.90550287 p = -1151.55074223 d = -210.08022227 valence contribution : s = -0.05136514 p = 0.72808625 d = -0.00106740 f = 0.01994480 ns 0.00041793 single particle energies spin up core contribution : s = -2755.90550290 p = -1151.55074223 d = -210.08022227 valence contribution : s = -0.05136514 p = 0.72808625 d = -0.00106740 f = 0.01994480 ns 0.00041793 -------------------------------------------------------------------- total contribution of the single particle energies : -8233.68090188 band energy per atom : 1.3920328897 coulomb contribution : 0 5297.75843044 1 0.00032022 2 -0.00157928 3 -0.00341871 4 -0.00342566 5 0.00055259 6 -0.00003692 -------------------------------------------------------------------- tot. coulomb contribution : 5297.75084269 ex.-cor. contribution : 0 -339.81822980 1 0.01295623 2 -0.00629639 3 -0.01281095 4 -0.01042382 5 0.00276942 6 -0.00011893 -------------------------------------------------------------------- tot. ex.-cor. contribution : -339.83215425 eff. pot. contribution : -10301.39850948 total double counting contribution : -5343.47982105 Total contribution of atom 11 =-13577.16072293 ---------------------------------------------------------------------- Total energies atom 12 ----------------------- single particle energies spin down core contribution : s = 0.00000000 valence contribution : s = 0.08605008 p = 0.12678374 d = 0.07100754 f = 0.02539467 ns -0.04743026 single particle energies spin up core contribution : s = 0.00000000 valence contribution : s = 0.08605008 p = 0.12678374 d = 0.07100754 f = 0.02539467 ns -0.04743026 -------------------------------------------------------------------- total contribution of the single particle energies : 0.52361153 band energy per atom : 0.5236115273 coulomb contribution : 0 -0.14628616 1 -0.00082144 2 -0.00494662 3 0.00080280 4 0.00155097 5 0.00038521 6 -0.00005359 -------------------------------------------------------------------- tot. coulomb contribution : -0.14936882 ex.-cor. contribution : 0 -0.78463217 1 -0.00115679 2 0.07376665 3 0.01572298 4 0.02494062 5 0.00487329 6 0.00014126 -------------------------------------------------------------------- tot. ex.-cor. contribution : -0.66634416 eff. pot. contribution : -0.38664024 total double counting contribution : -1.20235322 Total contribution of atom 12 = -0.67874169 ---------------------------------------------------------------------- Total energies atom 13 ----------------------- single particle energies spin down core contribution : s = -2635.76208688 p = -1090.22688899 d = -191.28195665 valence contribution : s = 0.08410018 p = 0.38387549 d = -0.03036201 f = 0.02527700 ns 0.00442331 single particle energies spin up core contribution : s = -2635.76208693 p = -1090.22688899 d = -191.28195665 valence contribution : s = 0.08410018 p = 0.38387549 d = -0.03036201 f = 0.02527700 ns 0.00442331 -------------------------------------------------------------------- total contribution of the single particle energies : -7833.60723716 band energy per atom : 0.9346279354 coulomb contribution : 0 5105.32925301 1 -0.00020687 2 -0.00066643 3 0.00080134 4 -0.00722493 5 0.00004538 6 0.00005926 -------------------------------------------------------------------- tot. coulomb contribution : 5105.32206077 ex.-cor. contribution : 0 -329.34764893 1 0.00056625 2 -0.00214829 3 0.00405684 4 -0.01786335 5 0.00020001 6 0.00033100 -------------------------------------------------------------------- tot. ex.-cor. contribution : -329.36250648 eff. pot. contribution : -9894.20974414 total double counting contribution : -5118.25018985 Total contribution of atom 13 =-12951.85742701 ---------------------------------------------------------------------- Total energies atom 14 ----------------------- single particle energies spin down core contribution : s = 0.00000000 valence contribution : s = 0.08170713 p = 0.12053732 d = 0.07072778 f = 0.02150438 ns -0.02485503 single particle energies spin up core contribution : s = 0.00000000 valence contribution : s = 0.08170713 p = 0.12053732 d = 0.07072778 f = 0.02150438 ns -0.02485503 -------------------------------------------------------------------- total contribution of the single particle energies : 0.53924316 band energy per atom : 0.5392431631 coulomb contribution : 0 -0.13181225 1 0.00197437 2 0.00082160 3 0.00025197 4 0.00140237 5 0.00011682 6 0.00013124 -------------------------------------------------------------------- tot. coulomb contribution : -0.12711388 ex.-cor. contribution : 0 -0.70329383 1 0.00387088 2 0.01149656 3 0.00253724 4 0.03958442 5 0.00121346 6 0.00059736 -------------------------------------------------------------------- tot. ex.-cor. contribution : -0.64399390 eff. pot. contribution : -0.43548957 total double counting contribution : -1.20659736 Total contribution of atom 14 = -0.66735419 ---------------------------------------------------------------------- Total energies atom 15 ----------------------- single particle energies spin down core contribution : s = -2755.85920256 p = -1151.44128021 d = -209.94347283 valence contribution : s = -0.03355988 p = 0.75961534 d = 0.00267726 f = 0.02110828 ns 0.00686112 single particle energies spin up core contribution : s = -2755.85920256 p = -1151.44128021 d = -209.94347283 valence contribution : s = -0.03355988 p = 0.75961534 d = 0.00267726 f = 0.02110828 ns 0.00686112 -------------------------------------------------------------------- total contribution of the single particle energies : -8232.97450694 band energy per atom : 1.5134042501 coulomb contribution : 0 5310.51550531 1 0.00000006 2 -0.00451467 3 0.00000000 4 -0.00437091 5 -0.00000001 6 -0.00002825 -------------------------------------------------------------------- tot. coulomb contribution : 5310.50659153 ex.-cor. contribution : 0 -339.83395331 1 -0.00000042 2 -0.01702193 3 -0.00000538 4 -0.03983079 5 -0.00000001 6 0.00011050 -------------------------------------------------------------------- tot. ex.-cor. contribution : -339.89070132 eff. pot. contribution : -10314.92066972 total double counting contribution : -5344.30477952 Total contribution of atom 15 =-13577.27928646 ---------------------------------------------------------------------- Total energies atom 16 ----------------------- single particle energies spin down core contribution : s = 0.00000000 valence contribution : s = 0.08249667 p = 0.12108088 d = 0.07072523 f = 0.02147688 ns -0.02503738 single particle energies spin up core contribution : s = 0.00000000 valence contribution : s = 0.08249667 p = 0.12108088 d = 0.07072523 f = 0.02147688 ns -0.02503738 -------------------------------------------------------------------- total contribution of the single particle energies : 0.54148455 band energy per atom : 0.5414845475 coulomb contribution : 0 -0.13167534 1 0.00193397 2 0.00097350 3 0.00018278 4 0.00140506 5 0.00011529 6 0.00012920 -------------------------------------------------------------------- tot. coulomb contribution : -0.12693554 ex.-cor. contribution : 0 -0.70438984 1 0.00391549 2 0.01151753 3 0.00252065 4 0.03980332 5 0.00122759 6 0.00058626 -------------------------------------------------------------------- tot. ex.-cor. contribution : -0.64481901 eff. pot. contribution : -0.43659228 total double counting contribution : -1.20834683 Total contribution of atom 16 = -0.66686228 ---------------------------------------------------------------------- Total energies atom 17 ----------------------- single particle energies spin down core contribution : s = -2635.74904681 p = -1090.19811661 d = -191.25106355 valence contribution : s = 0.08390721 p = 0.39193855 d = -0.03227154 f = 0.02498348 ns 0.00418472 single particle energies spin up core contribution : s = -2635.74904682 p = -1090.19811661 d = -191.25106355 valence contribution : s = 0.08390721 p = 0.39193855 d = -0.03227154 f = 0.02498348 ns 0.00418472 -------------------------------------------------------------------- total contribution of the single particle energies : -7833.45096912 band energy per atom : 0.9454848294 coulomb contribution : 0 5105.77437689 1 -0.00031896 2 -0.00066259 3 0.00077533 4 -0.00712861 5 0.00004991 6 0.00006077 -------------------------------------------------------------------- tot. coulomb contribution : 5105.76715273 ex.-cor. contribution : 0 -329.35791975 1 0.00055361 2 -0.00203638 3 0.00402707 4 -0.01751614 5 0.00021122 6 0.00034251 -------------------------------------------------------------------- tot. ex.-cor. contribution : -329.37233786 eff. pot. contribution : -9894.80643610 total double counting contribution : -5118.41162123 Total contribution of atom 17 =-12951.86259035 ---------------------------------------------------------------------- Total energies atom 18 ----------------------- single particle energies spin down core contribution : s = 0.00000000 valence contribution : s = 0.08326023 p = 0.12591756 d = 0.07342984 f = 0.02623868 ns -0.04374056 single particle energies spin up core contribution : s = 0.00000000 valence contribution : s = 0.08326023 p = 0.12591756 d = 0.07342984 f = 0.02623868 ns -0.04374056 -------------------------------------------------------------------- total contribution of the single particle energies : 0.53021147 band energy per atom : 0.5302114745 coulomb contribution : 0 -0.15561389 1 0.00015271 2 -0.00122855 3 0.00126587 4 0.00127980 5 0.00032442 6 -0.00005167 -------------------------------------------------------------------- tot. coulomb contribution : -0.15387132 ex.-cor. contribution : 0 -0.80917760 1 0.00007888 2 0.07962057 3 0.01671409 4 0.02430510 5 0.00459377 6 0.00020211 -------------------------------------------------------------------- tot. ex.-cor. contribution : -0.68366308 eff. pot. contribution : -0.39406493 total double counting contribution : -1.23159933 Total contribution of atom 18 = -0.70138786 ---------------------------------------------------------------------- Total energies atom 19 ----------------------- single particle energies spin down core contribution : s = -2755.92189626 p = -1151.58771924 d = -210.12216622 valence contribution : s = -0.05136871 p = 0.70730799 d = 0.00443495 f = 0.02058006 ns 0.00199594 single particle energies spin up core contribution : s = -2755.92189624 p = -1151.58771924 d = -210.12216622 valence contribution : s = -0.05136871 p = 0.70730799 d = 0.00443495 f = 0.02058006 ns 0.00199594 -------------------------------------------------------------------- total contribution of the single particle energies : -8233.89766296 band energy per atom : 1.3659004768 coulomb contribution : 0 5297.74247959 1 0.00042238 2 -0.00201240 3 -0.00320396 4 -0.00383963 5 0.00049153 6 -0.00005645 -------------------------------------------------------------------- tot. coulomb contribution : 5297.73428105 ex.-cor. contribution : 0 -339.83093898 1 0.01275272 2 -0.00794953 3 -0.01222990 4 -0.01165101 5 0.00248084 6 -0.00019096 -------------------------------------------------------------------- tot. ex.-cor. contribution : -339.84772682 eff. pot. contribution : -10301.17022396 total double counting contribution : -5343.28366973 Total contribution of atom 19 =-13577.18133269 ---------------------------------------------------------------------- Total energies atom 20 ----------------------- single particle energies spin down core contribution : s = 0.00000000 valence contribution : s = 0.06618924 p = 0.09639208 d = 0.05547758 f = 0.01867752 ns -0.01441010 single particle energies spin up core contribution : s = 0.00000000 valence contribution : s = 0.06618924 p = 0.09639208 d = 0.05547758 f = 0.01867752 ns -0.01441010 -------------------------------------------------------------------- total contribution of the single particle energies : 0.44465264 band energy per atom : 0.4446526432 coulomb contribution : 0 -0.07117321 1 0.00000118 2 -0.00000065 3 -0.00000000 4 -0.00053073 5 0.00000005 6 0.00007742 -------------------------------------------------------------------- tot. coulomb contribution : -0.07162595 ex.-cor. contribution : 0 -0.48867564 1 -0.00000025 2 -0.00096832 3 -0.00000027 4 0.03225844 5 -0.00000002 6 0.00109002 -------------------------------------------------------------------- tot. ex.-cor. contribution : -0.45629606 eff. pot. contribution : -0.46573466 total double counting contribution : -0.99365667 Total contribution of atom 20 = -0.54900403 ---------------------------------------------------------------------- Total energies atom 21 ----------------------- single particle energies spin down core contribution : s = -2755.90119415 p = -1151.54128609 d = -210.07092801 valence contribution : s = -0.04795809 p = 0.71598986 d = 0.00424256 f = 0.02065616 ns 0.00202569 single particle energies spin up core contribution : s = -2755.90119416 p = -1151.54128609 d = -210.07092801 valence contribution : s = -0.04795809 p = 0.71598986 d = 0.00424256 f = 0.02065616 ns 0.00202569 -------------------------------------------------------------------- total contribution of the single particle energies : -8233.63690416 band energy per atom : 1.3899123389 coulomb contribution : 0 5297.87248811 1 0.00045593 2 -0.00202813 3 -0.00316391 4 -0.00379496 5 0.00048792 6 -0.00005670 -------------------------------------------------------------------- tot. coulomb contribution : 5297.86438825 ex.-cor. contribution : 0 -339.83510843 1 0.01271192 2 -0.00808814 3 -0.01217914 4 -0.01154822 5 0.00249514 6 -0.00019098 -------------------------------------------------------------------- tot. ex.-cor. contribution : -339.85190786 eff. pot. contribution : -10301.56198845 total double counting contribution : -5343.54950806 Total contribution of atom 21 =-13577.18641222 ---------------------------------------------------------------------- Total energies atom 22 ----------------------- single particle energies spin down core contribution : s = 0.00000000 valence contribution : s = 0.08460417 p = 0.12800330 d = 0.07432048 f = 0.02655172 ns -0.04468921 single particle energies spin up core contribution : s = 0.00000000 valence contribution : s = 0.08460417 p = 0.12800330 d = 0.07432048 f = 0.02655172 ns -0.04468921 -------------------------------------------------------------------- total contribution of the single particle energies : 0.53758093 band energy per atom : 0.5375809341 coulomb contribution : 0 -0.15167893 1 0.00016156 2 -0.00159159 3 0.00121528 4 0.00115265 5 0.00030498 6 -0.00004938 -------------------------------------------------------------------- tot. coulomb contribution : -0.15048543 ex.-cor. contribution : 0 -0.80925896 1 0.00008583 2 0.07948263 3 0.01674261 4 0.02445571 5 0.00461544 6 0.00020130 -------------------------------------------------------------------- tot. ex.-cor. contribution : -0.68367544 eff. pot. contribution : -0.40105816 total double counting contribution : -1.23521903 Total contribution of atom 22 = -0.69763810 ---------------------------------------------------------------------- Total energies atom 23 ----------------------- single particle energies spin down core contribution : s = -2635.72938704 p = -1090.15382636 d = -191.20186296 valence contribution : s = 0.08794830 p = 0.39553014 d = -0.03325806 f = 0.02510851 ns 0.00432886 single particle energies spin up core contribution : s = -2635.72938704 p = -1090.15382636 d = -191.20186296 valence contribution : s = 0.08794830 p = 0.39553014 d = -0.03325806 f = 0.02510851 ns 0.00432886 -------------------------------------------------------------------- total contribution of the single particle energies : -7833.21083721 band energy per atom : 0.9593155008 coulomb contribution : 0 5105.78508597 1 -0.00034765 2 -0.00066141 3 0.00072220 4 -0.00706756 5 0.00005048 6 0.00005891 -------------------------------------------------------------------- tot. coulomb contribution : 5105.77784094 ex.-cor. contribution : 0 -329.35840611 1 0.00056678 2 -0.00206191 3 0.00400340 4 -0.01759668 5 0.00021638 6 0.00034356 -------------------------------------------------------------------- tot. ex.-cor. contribution : -329.37293458 eff. pot. contribution : -9895.06570805 total double counting contribution : -5118.66080168 Total contribution of atom 23 =-12951.87163889 ---------------------------------------------------------------------- Total energies atom 24 ----------------------- single particle energies spin down core contribution : s = 0.00000000 valence contribution : s = 0.08350618 p = 0.12272195 d = 0.07142488 f = 0.02162262 ns -0.02512604 single particle energies spin up core contribution : s = 0.00000000 valence contribution : s = 0.08350618 p = 0.12272195 d = 0.07142488 f = 0.02162262 ns -0.02512604 -------------------------------------------------------------------- total contribution of the single particle energies : 0.54829918 band energy per atom : 0.5482991800 coulomb contribution : 0 -0.12781861 1 0.00191571 2 0.00087060 3 0.00013121 4 0.00116757 5 0.00010519 6 0.00012567 -------------------------------------------------------------------- tot. coulomb contribution : -0.12350266 ex.-cor. contribution : 0 -0.70374755 1 0.00390457 2 0.01151597 3 0.00248387 4 0.03963152 5 0.00119285 6 0.00058162 -------------------------------------------------------------------- tot. ex.-cor. contribution : -0.64443713 eff. pot. contribution : -0.44328485 total double counting contribution : -1.21122463 Total contribution of atom 24 = -0.66292545 ---------------------------------------------------------------------- Total energies atom 25 ----------------------- single particle energies spin down core contribution : s = -2755.84349841 p = -1151.40579520 d = -209.90385830 valence contribution : s = -0.02922129 p = 0.76382713 d = 0.00330286 f = 0.02115924 ns 0.00719454 single particle energies spin up core contribution : s = -2755.84349841 p = -1151.40579520 d = -209.90385830 valence contribution : s = -0.02922129 p = 0.76382713 d = 0.00330286 f = 0.02115924 ns 0.00719454 -------------------------------------------------------------------- total contribution of the single particle energies : -8232.77377883 band energy per atom : 1.5325249855 coulomb contribution : 0 5310.39639164 1 0.00000009 2 -0.00444620 3 0.00000002 4 -0.00436853 5 -0.00000000 6 -0.00002827 -------------------------------------------------------------------- tot. coulomb contribution : 5310.38754874 ex.-cor. contribution : 0 -339.83039073 1 -0.00000019 2 -0.01715712 3 -0.00000014 4 -0.03842347 5 0.00000000 6 0.00010930 -------------------------------------------------------------------- tot. ex.-cor. contribution : -339.88586236 eff. pot. contribution : -10315.00722292 total double counting contribution : -5344.50553654 Total contribution of atom 25 =-13577.27931537 ---------------------------------------------------------------------- Total energies atom 26 ----------------------- single particle energies spin down core contribution : s = 0.00000000 valence contribution : s = 0.08336544 p = 0.12288024 d = 0.07147377 f = 0.02167360 ns -0.02516299 single particle energies spin up core contribution : s = 0.00000000 valence contribution : s = 0.08336544 p = 0.12288024 d = 0.07147377 f = 0.02167360 ns -0.02516299 -------------------------------------------------------------------- total contribution of the single particle energies : 0.54846013 band energy per atom : 0.5484601323 coulomb contribution : 0 -0.12756184 1 0.00188888 2 0.00083179 3 0.00013581 4 0.00117057 5 0.00010444 6 0.00012618 -------------------------------------------------------------------- tot. coulomb contribution : -0.12330415 ex.-cor. contribution : 0 -0.70358496 1 0.00390470 2 0.01151485 3 0.00249190 4 0.03975861 5 0.00118804 6 0.00058203 -------------------------------------------------------------------- tot. ex.-cor. contribution : -0.64414484 eff. pot. contribution : -0.44358458 total double counting contribution : -1.21103356 Total contribution of atom 26 = -0.66257343 ---------------------------------------------------------------------- Total energies atom 27 ----------------------- single particle energies spin down core contribution : s = -2635.72381374 p = -1090.14137313 d = -191.18818944 valence contribution : s = 0.08850146 p = 0.39776054 d = -0.03394322 f = 0.02511790 ns 0.00426375 single particle energies spin up core contribution : s = -2635.72381373 p = -1090.14137313 d = -191.18818944 valence contribution : s = 0.08850146 p = 0.39776054 d = -0.03394322 f = 0.02511790 ns 0.00426375 -------------------------------------------------------------------- total contribution of the single particle energies : -7833.14335174 band energy per atom : 0.9634008569 coulomb contribution : 0 5105.87525959 1 -0.00031894 2 -0.00065831 3 0.00073524 4 -0.00706052 5 0.00004981 6 0.00005863 -------------------------------------------------------------------- tot. coulomb contribution : 5105.86806551 ex.-cor. contribution : 0 -329.36058952 1 0.00056062 2 -0.00205406 3 0.00401926 4 -0.01755523 5 0.00021398 6 0.00034453 -------------------------------------------------------------------- tot. ex.-cor. contribution : -329.37506042 eff. pot. contribution : -9895.22414486 total double counting contribution : -5118.73113977 Total contribution of atom 27 =-12951.87449151 ---------------------------------------------------------------------- Total energies atom 28 ----------------------- single particle energies spin down core contribution : s = 0.00000000 valence contribution : s = 0.08471184 p = 0.12829730 d = 0.07437382 f = 0.02658380 ns -0.04459424 single particle energies spin up core contribution : s = 0.00000000 valence contribution : s = 0.08471184 p = 0.12829730 d = 0.07437382 f = 0.02658380 ns -0.04459424 -------------------------------------------------------------------- total contribution of the single particle energies : 0.53874504 band energy per atom : 0.5387450428 coulomb contribution : 0 -0.15042667 1 0.00014556 2 -0.00192460 3 0.00114870 4 0.00114117 5 0.00029981 6 -0.00005087 -------------------------------------------------------------------- tot. coulomb contribution : -0.14966690 ex.-cor. contribution : 0 -0.80872305 1 0.00007521 2 0.07943556 3 0.01669716 4 0.02440714 5 0.00458383 6 0.00020163 -------------------------------------------------------------------- tot. ex.-cor. contribution : -0.68332253 eff. pot. contribution : -0.40252450 total double counting contribution : -1.23551393 Total contribution of atom 28 = -0.69676888 ---------------------------------------------------------------------- Total energies atom 29 ----------------------- single particle energies spin down core contribution : s = -2755.90108224 p = -1151.54082367 d = -210.07005310 valence contribution : s = -0.04683544 p = 0.71468496 d = 0.00465434 f = 0.02065101 ns 0.00209912 single particle energies spin up core contribution : s = -2755.90108225 p = -1151.54082367 d = -210.07005310 valence contribution : s = -0.04683544 p = 0.71468496 d = 0.00465434 f = 0.02065101 ns 0.00209912 -------------------------------------------------------------------- total contribution of the single particle energies : -8233.63341003 band energy per atom : 1.3905079936 coulomb contribution : 0 5297.73164552 1 0.00033213 2 -0.00199841 3 -0.00316762 4 -0.00379130 5 0.00047736 6 -0.00005512 -------------------------------------------------------------------- tot. coulomb contribution : 5297.72344257 ex.-cor. contribution : 0 -339.83051630 1 0.01272426 2 -0.00807443 3 -0.01228916 4 -0.01162370 5 0.00248146 6 -0.00019088 -------------------------------------------------------------------- tot. ex.-cor. contribution : -339.84748875 eff. pot. contribution : -10301.42794525 total double counting contribution : -5343.55199143 Total contribution of atom 29 =-13577.18540146 ---------------------------------------------------------------------- Total energies atom 30 ----------------------- single particle energies spin down core contribution : s = 0.00000000 valence contribution : s = 0.06724262 p = 0.09742387 d = 0.05611006 f = 0.01883015 ns -0.01453806 single particle energies spin up core contribution : s = 0.00000000 valence contribution : s = 0.06724262 p = 0.09742387 d = 0.05611006 f = 0.01883015 ns -0.01453806 -------------------------------------------------------------------- total contribution of the single particle energies : 0.45013728 band energy per atom : 0.4501372834 coulomb contribution : 0 -0.06836540 1 0.00000049 2 -0.00000074 3 0.00000001 4 -0.00072798 5 0.00000002 6 0.00007166 -------------------------------------------------------------------- tot. coulomb contribution : -0.06902195 ex.-cor. contribution : 0 -0.48871371 1 -0.00000012 2 -0.00098736 3 -0.00000010 4 0.03218417 5 -0.00000001 6 0.00107976 -------------------------------------------------------------------- tot. ex.-cor. contribution : -0.45643737 eff. pot. contribution : -0.47109110 total double counting contribution : -0.99655042 Total contribution of atom 30 = -0.54641314 ---------------------------------------------------------------------- Total energies atom 31 ----------------------- single particle energies spin down core contribution : s = -2755.88836116 p = -1151.51229579 d = -210.03858156 valence contribution : s = -0.04477728 p = 0.72002085 d = 0.00448785 f = 0.02068387 ns 0.00212250 single particle energies spin up core contribution : s = -2755.88836116 p = -1151.51229579 d = -210.03858156 valence contribution : s = -0.04477728 p = 0.72002085 d = 0.00448785 f = 0.02068387 ns 0.00212250 -------------------------------------------------------------------- total contribution of the single particle energies : -8233.47340145 band energy per atom : 1.4050755782 coulomb contribution : 0 5297.81755276 1 0.00034623 2 -0.00200694 3 -0.00314603 4 -0.00376423 5 0.00047586 6 -0.00005548 -------------------------------------------------------------------- tot. coulomb contribution : 5297.80940217 ex.-cor. contribution : 0 -339.83334323 1 0.01270037 2 -0.00815719 3 -0.01226594 4 -0.01156044 5 0.00249396 6 -0.00019172 -------------------------------------------------------------------- tot. ex.-cor. contribution : -339.85032418 eff. pot. contribution : -10301.67451388 total double counting contribution : -5343.71543589 Total contribution of atom 31 =-13577.18883735 ---------------------------------------------------------------------- Total energies atom 32 ----------------------- single particle energies spin down core contribution : s = 0.00000000 valence contribution : s = 0.08552887 p = 0.12940896 d = 0.07490446 f = 0.02675650 ns -0.04517226 single particle energies spin up core contribution : s = 0.00000000 valence contribution : s = 0.08552887 p = 0.12940896 d = 0.07490446 f = 0.02675650 ns -0.04517226 -------------------------------------------------------------------- total contribution of the single particle energies : 0.54285307 band energy per atom : 0.5428530688 coulomb contribution : 0 -0.14814959 1 0.00015873 2 -0.00213156 3 0.00112116 4 0.00106659 5 0.00028899 6 -0.00004971 -------------------------------------------------------------------- tot. coulomb contribution : -0.14769539 ex.-cor. contribution : 0 -0.80865255 1 0.00008424 2 0.07935633 3 0.01672071 4 0.02446731 5 0.00459828 6 0.00020122 -------------------------------------------------------------------- tot. ex.-cor. contribution : -0.68322447 eff. pot. contribution : -0.40651225 total double counting contribution : -1.23743211 Total contribution of atom 32 = -0.69457904 ---------------------------------------------------------------------- Total energies atom 33 ----------------------- single particle energies spin down core contribution : s = -2635.71290568 p = -1090.11676612 d = -191.16080432 valence contribution : s = 0.09105109 p = 0.39913728 d = -0.03440770 f = 0.02518823 ns 0.00434459 single particle energies spin up core contribution : s = -2635.71290571 p = -1090.11676612 d = -191.16080432 valence contribution : s = 0.09105109 p = 0.39913728 d = -0.03440770 f = 0.02518823 ns 0.00434459 -------------------------------------------------------------------- total contribution of the single particle energies : -7833.01032533 band energy per atom : 0.9706269634 coulomb contribution : 0 5105.85030641 1 -0.00034534 2 -0.00065621 3 0.00070656 4 -0.00702057 5 0.00004983 6 0.00005765 -------------------------------------------------------------------- tot. coulomb contribution : 5105.84309833 ex.-cor. contribution : 0 -329.36003631 1 0.00056608 2 -0.00206913 3 0.00400766 4 -0.01760390 5 0.00021662 6 0.00034491 -------------------------------------------------------------------- tot. ex.-cor. contribution : -329.37457407 eff. pot. contribution : -9895.33775056 total double counting contribution : -5118.86922630 Total contribution of atom 33 =-12951.87955163 ---------------------------------------------------------------------- Total energies atom 34 ----------------------- single particle energies spin down core contribution : s = 0.00000000 valence contribution : s = 0.08429091 p = 0.12382777 d = 0.07194837 f = 0.02177522 ns -0.02533879 single particle energies spin up core contribution : s = 0.00000000 valence contribution : s = 0.08429091 p = 0.12382777 d = 0.07194837 f = 0.02177522 ns -0.02533879 -------------------------------------------------------------------- total contribution of the single particle energies : 0.55300696 band energy per atom : 0.5530069599 coulomb contribution : 0 -0.12505388 1 0.00188633 2 0.00079394 3 0.00011159 4 0.00101898 5 0.00010004 6 0.00012385 -------------------------------------------------------------------- tot. coulomb contribution : -0.12101915 ex.-cor. contribution : 0 -0.70333751 1 0.00390271 2 0.01151264 3 0.00248242 4 0.03964541 5 0.00118309 6 0.00058018 -------------------------------------------------------------------- tot. ex.-cor. contribution : -0.64403106 eff. pot. contribution : -0.44810307 total double counting contribution : -1.21315328 Total contribution of atom 34 = -0.66014632 ---------------------------------------------------------------------- Total energies atom 35 ----------------------- single particle energies spin down core contribution : s = -2755.83102633 p = -1151.37768555 d = -209.87258484 valence contribution : s = -0.02645534 p = 0.76811541 d = 0.00340351 f = 0.02119425 ns 0.00735714 single particle energies spin up core contribution : s = -2755.83102633 p = -1151.37768555 d = -209.87258484 valence contribution : s = -0.02645534 p = 0.76811541 d = 0.00340351 f = 0.02119425 ns 0.00735714 -------------------------------------------------------------------- total contribution of the single particle energies : -8232.61536352 band energy per atom : 1.5472299307 coulomb contribution : 0 5310.37779661 1 0.00000001 2 -0.00440904 3 0.00000000 4 -0.00434922 5 -0.00000000 6 -0.00002866 -------------------------------------------------------------------- tot. coulomb contribution : 5310.36900970 ex.-cor. contribution : 0 -339.82982655 1 -0.00000002 2 -0.01725048 3 -0.00000001 4 -0.03748071 5 0.00000000 6 0.00010941 -------------------------------------------------------------------- tot. ex.-cor. contribution : -339.88444837 eff. pot. contribution : -10315.14992604 total double counting contribution : -5344.66536470 Total contribution of atom 35 =-13577.28072822 ---------------------------------------------------------------------- Total energies atom 36 ----------------------- single particle energies spin down core contribution : s = 0.00000000 valence contribution : s = 0.08423548 p = 0.12387516 d = 0.07197272 f = 0.02179002 ns -0.02534968 single particle energies spin up core contribution : s = 0.00000000 valence contribution : s = 0.08423548 p = 0.12387516 d = 0.07197272 f = 0.02179002 ns -0.02534968 -------------------------------------------------------------------- total contribution of the single particle energies : 0.55304737 band energy per atom : 0.5530473659 coulomb contribution : 0 -0.12496601 1 0.00187717 2 0.00077881 3 0.00011351 4 0.00102018 5 0.00009983 6 0.00012402 -------------------------------------------------------------------- tot. coulomb contribution : -0.12095250 ex.-cor. contribution : 0 -0.70327183 1 0.00390230 2 0.01151350 3 0.00248582 4 0.03969103 5 0.00118157 6 0.00058024 -------------------------------------------------------------------- tot. ex.-cor. contribution : -0.64391738 eff. pot. contribution : -0.44819733 total double counting contribution : -1.21306721 Total contribution of atom 36 = -0.66001985 ---------------------------------------------------------------------- Total energies atom 37 ----------------------- single particle energies spin down core contribution : s = -2635.71097827 p = -1090.11245776 d = -191.15607150 valence contribution : s = 0.09124482 p = 0.39989632 d = -0.03464131 f = 0.02519025 ns 0.00432268 single particle energies spin up core contribution : s = -2635.71097827 p = -1090.11245776 d = -191.15607150 valence contribution : s = 0.09124482 p = 0.39989632 d = -0.03464131 f = 0.02519025 ns 0.00432268 -------------------------------------------------------------------- total contribution of the single particle energies : -7832.98698953 band energy per atom : 0.9720255387 coulomb contribution : 0 5105.88070048 1 -0.00033443 2 -0.00065517 3 0.00071145 4 -0.00701893 5 0.00004956 6 0.00005753 -------------------------------------------------------------------- tot. coulomb contribution : 5105.87351048 ex.-cor. contribution : 0 -329.36078028 1 0.00056378 2 -0.00206701 3 0.00401412 4 -0.01759148 5 0.00021564 6 0.00034512 -------------------------------------------------------------------- tot. ex.-cor. contribution : -329.37530012 eff. pot. contribution : -9895.39178501 total double counting contribution : -5118.89357465 Total contribution of atom 37 =-12951.88056418 ---------------------------------------------------------------------- Total energies atom 38 ----------------------- single particle energies spin down core contribution : s = 0.00000000 valence contribution : s = 0.08557702 p = 0.12950461 d = 0.07492739 f = 0.02676672 ns -0.04514019 single particle energies spin up core contribution : s = 0.00000000 valence contribution : s = 0.08557702 p = 0.12950461 d = 0.07492739 f = 0.02676672 ns -0.04514019 -------------------------------------------------------------------- total contribution of the single particle energies : 0.54327109 band energy per atom : 0.5432710888 coulomb contribution : 0 -0.14769136 1 0.00015230 2 -0.00225281 3 0.00109691 4 0.00106228 5 0.00028709 6 -0.00005025 -------------------------------------------------------------------- tot. coulomb contribution : -0.14739585 ex.-cor. contribution : 0 -0.80844745 1 0.00007984 2 0.07934166 3 0.01670112 4 0.02444680 5 0.00458680 6 0.00020140 -------------------------------------------------------------------- tot. ex.-cor. contribution : -0.68308983 eff. pot. contribution : -0.40704115 total double counting contribution : -1.23752683 Total contribution of atom 38 = -0.69425574 ---------------------------------------------------------------------- Total energies atom 39 ----------------------- single particle energies spin down core contribution : s = -2755.88826868 p = -1151.51201269 d = -210.03813743 valence contribution : s = -0.04437170 p = 0.71959249 d = 0.00462306 f = 0.02068417 ns 0.00214265 single particle energies spin up core contribution : s = -2755.88826867 p = -1151.51201269 d = -210.03813743 valence contribution : s = -0.04437170 p = 0.71959249 d = 0.00462306 f = 0.02068417 ns 0.00214265 -------------------------------------------------------------------- total contribution of the single particle energies : -8233.47149625 band energy per atom : 1.4053413484 coulomb contribution : 0 5297.76748448 1 0.00030222 2 -0.00199535 3 -0.00314747 4 -0.00376232 5 0.00047193 6 -0.00005493 -------------------------------------------------------------------- tot. coulomb contribution : 5297.75929856 ex.-cor. contribution : 0 -339.83168942 1 0.01270586 2 -0.00814949 3 -0.01230981 4 -0.01158787 5 0.00248853 6 -0.00019178 -------------------------------------------------------------------- tot. ex.-cor. contribution : -339.84873397 eff. pot. contribution : -10301.62754025 total double counting contribution : -5343.71697565 Total contribution of atom 39 =-13577.18847191 ---------------------------------------------------------------------- Total energies atom 40 ----------------------- single particle energies spin down core contribution : s = 0.00000000 valence contribution : s = 0.06760880 p = 0.09781722 d = 0.05633861 f = 0.01889167 ns -0.01459635 single particle energies spin up core contribution : s = 0.00000000 valence contribution : s = 0.06760880 p = 0.09781722 d = 0.05633861 f = 0.01889167 ns -0.01459635 -------------------------------------------------------------------- total contribution of the single particle energies : 0.45211989 band energy per atom : 0.4521198933 coulomb contribution : 0 -0.06732080 1 0.00000000 2 -0.00000123 3 -0.00000000 4 -0.00079989 5 -0.00000000 6 0.00006960 -------------------------------------------------------------------- tot. coulomb contribution : -0.06805232 ex.-cor. contribution : 0 -0.48870595 1 -0.00000000 2 -0.00099520 3 -0.00000000 4 0.03216482 5 0.00000000 6 0.00107689 -------------------------------------------------------------------- tot. ex.-cor. contribution : -0.45645943 eff. pot. contribution : -0.47305619 total double counting contribution : -0.99756794 Total contribution of atom 40 = -0.54544805 ---------------------------------------------------------------------- Total energies atom 41 ----------------------- single particle energies spin down core contribution : s = -2755.88826887 p = -1151.51201316 d = -210.03813798 valence contribution : s = -0.04437173 p = 0.71959240 d = 0.00462306 f = 0.02068417 ns 0.00214265 single particle energies spin up core contribution : s = -2755.88826887 p = -1151.51201316 d = -210.03813798 valence contribution : s = -0.04437173 p = 0.71959240 d = 0.00462306 f = 0.02068417 ns 0.00214265 -------------------------------------------------------------------- total contribution of the single particle energies : -8233.47149893 band energy per atom : 1.4053410850 coulomb contribution : 0 5297.76748289 1 0.00030223 2 -0.00199535 3 -0.00314748 4 -0.00376232 5 0.00047193 6 -0.00005493 -------------------------------------------------------------------- tot. coulomb contribution : 5297.75929697 ex.-cor. contribution : 0 -339.83168937 1 0.01270587 2 -0.00814948 3 -0.01230884 4 -0.01158483 5 0.00248853 6 -0.00019178 -------------------------------------------------------------------- tot. ex.-cor. contribution : -339.84872990 eff. pot. contribution : -10301.62753597 total double counting contribution : -5343.71696891 Total contribution of atom 41 =-13577.18846783 ---------------------------------------------------------------------- Total energies atom 42 ----------------------- single particle energies spin down core contribution : s = 0.00000000 valence contribution : s = 0.08557701 p = 0.12950458 d = 0.07492738 f = 0.02676671 ns -0.04514018 single particle energies spin up core contribution : s = 0.00000000 valence contribution : s = 0.08557701 p = 0.12950458 d = 0.07492738 f = 0.02676671 ns -0.04514018 -------------------------------------------------------------------- total contribution of the single particle energies : 0.54327101 band energy per atom : 0.5432710149 coulomb contribution : 0 -0.14769140 1 0.00015230 2 -0.00225280 3 0.00109691 4 0.00106228 5 0.00028709 6 -0.00005025 -------------------------------------------------------------------- tot. coulomb contribution : -0.14739588 ex.-cor. contribution : 0 -0.80844745 1 0.00007984 2 0.07933374 3 0.01669667 4 0.02444421 5 0.00458680 6 0.00020140 -------------------------------------------------------------------- tot. ex.-cor. contribution : -0.68310480 eff. pot. contribution : -0.40704107 total double counting contribution : -1.23754175 Total contribution of atom 42 = -0.69427073 ---------------------------------------------------------------------- Total energies atom 43 ----------------------- single particle energies spin down core contribution : s = -2635.71097851 p = -1090.11245837 d = -191.15607217 valence contribution : s = 0.09124478 p = 0.39989628 d = -0.03464129 f = 0.02519024 ns 0.00432268 single particle energies spin up core contribution : s = -2635.71097853 p = -1090.11245837 d = -191.15607217 valence contribution : s = 0.09124478 p = 0.39989628 d = -0.03464129 f = 0.02519024 ns 0.00432268 -------------------------------------------------------------------- total contribution of the single particle energies : -7832.98699272 band energy per atom : 0.9720254014 coulomb contribution : 0 5105.88070925 1 -0.00033443 2 -0.00065517 3 0.00071145 4 -0.00701893 5 0.00004956 6 0.00005753 -------------------------------------------------------------------- tot. coulomb contribution : 5105.87351926 ex.-cor. contribution : 0 -329.36078026 1 0.00056378 2 -0.00206702 3 0.00401154 4 -0.01758848 5 0.00021564 6 0.00034512 -------------------------------------------------------------------- tot. ex.-cor. contribution : -329.37529969 eff. pot. contribution : -9895.39179046 total double counting contribution : -5118.89357088 Total contribution of atom 43 =-12951.88056360 ---------------------------------------------------------------------- Total energies atom 44 ----------------------- single particle energies spin down core contribution : s = 0.00000000 valence contribution : s = 0.08423545 p = 0.12387515 d = 0.07197271 f = 0.02179002 ns -0.02534968 single particle energies spin up core contribution : s = 0.00000000 valence contribution : s = 0.08423545 p = 0.12387515 d = 0.07197271 f = 0.02179002 ns -0.02534968 -------------------------------------------------------------------- total contribution of the single particle energies : 0.55304729 band energy per atom : 0.5530472876 coulomb contribution : 0 -0.12496605 1 0.00187717 2 0.00077881 3 0.00011351 4 0.00102018 5 0.00009983 6 0.00012402 -------------------------------------------------------------------- tot. coulomb contribution : -0.12095254 ex.-cor. contribution : 0 -0.70327183 1 0.00390230 2 0.01151312 3 0.00248621 4 0.03969047 5 0.00118157 6 0.00058024 -------------------------------------------------------------------- tot. ex.-cor. contribution : -0.64391793 eff. pot. contribution : -0.44819726 total double counting contribution : -1.21306773 Total contribution of atom 44 = -0.66002044 ---------------------------------------------------------------------- Total energies atom 45 ----------------------- single particle energies spin down core contribution : s = -2755.83102645 p = -1151.37768581 d = -209.87258514 valence contribution : s = -0.02645538 p = 0.76811539 d = 0.00340350 f = 0.02119425 ns 0.00735714 single particle energies spin up core contribution : s = -2755.83102645 p = -1151.37768581 d = -209.87258514 valence contribution : s = -0.02645538 p = 0.76811539 d = 0.00340350 f = 0.02119425 ns 0.00735714 -------------------------------------------------------------------- total contribution of the single particle energies : -8232.61536500 band energy per atom : 1.5472297866 coulomb contribution : 0 5310.37779855 1 0.00000001 2 -0.00440904 3 0.00000000 4 -0.00434921 5 -0.00000000 6 -0.00002866 -------------------------------------------------------------------- tot. coulomb contribution : 5310.36901165 ex.-cor. contribution : 0 -339.82982660 1 -0.00000002 2 -0.01725046 3 -0.00000001 4 -0.03748574 5 0.00000000 6 0.00010941 -------------------------------------------------------------------- tot. ex.-cor. contribution : -339.88445343 eff. pot. contribution : -10315.14992643 total double counting contribution : -5344.66536821 Total contribution of atom 45 =-13577.28073321 ---------------------------------------------------------------------- Total energies atom 46 ----------------------- single particle energies spin down core contribution : s = 0.00000000 valence contribution : s = 0.08429090 p = 0.12382775 d = 0.07194837 f = 0.02177522 ns -0.02533879 single particle energies spin up core contribution : s = 0.00000000 valence contribution : s = 0.08429090 p = 0.12382775 d = 0.07194837 f = 0.02177522 ns -0.02533879 -------------------------------------------------------------------- total contribution of the single particle energies : 0.55300689 band energy per atom : 0.5530068931 coulomb contribution : 0 -0.12505392 1 0.00188633 2 0.00079394 3 0.00011159 4 0.00101899 5 0.00010004 6 0.00012385 -------------------------------------------------------------------- tot. coulomb contribution : -0.12101919 ex.-cor. contribution : 0 -0.70333752 1 0.00390271 2 0.01151472 3 0.00248269 4 0.03964662 5 0.00118309 6 0.00058018 -------------------------------------------------------------------- tot. ex.-cor. contribution : -0.64402751 eff. pot. contribution : -0.44810300 total double counting contribution : -1.21314970 Total contribution of atom 46 = -0.66014281 ---------------------------------------------------------------------- Total energies atom 47 ----------------------- single particle energies spin down core contribution : s = -2635.71290594 p = -1090.11676660 d = -191.16080488 valence contribution : s = 0.09105104 p = 0.39913720 d = -0.03440768 f = 0.02518823 ns 0.00434459 single particle energies spin up core contribution : s = -2635.71290593 p = -1090.11676660 d = -191.16080488 valence contribution : s = 0.09105104 p = 0.39913720 d = -0.03440768 f = 0.02518823 ns 0.00434459 -------------------------------------------------------------------- total contribution of the single particle energies : -7833.01032807 band energy per atom : 0.9706267558 coulomb contribution : 0 5105.85029617 1 -0.00034534 2 -0.00065621 3 0.00070656 4 -0.00702057 5 0.00004983 6 0.00005765 -------------------------------------------------------------------- tot. coulomb contribution : 5105.84308808 ex.-cor. contribution : 0 -329.36003630 1 0.00056608 2 -0.00206914 3 0.00400754 4 -0.01760319 5 0.00021662 6 0.00034491 -------------------------------------------------------------------- tot. ex.-cor. contribution : -329.37457347 eff. pot. contribution : -9895.33773749 total double counting contribution : -5118.86922289 Total contribution of atom 47 =-12951.87955096 ---------------------------------------------------------------------- Total energies atom 48 ----------------------- single particle energies spin down core contribution : s = 0.00000000 valence contribution : s = 0.08552886 p = 0.12940891 d = 0.07490446 f = 0.02675649 ns -0.04517225 single particle energies spin up core contribution : s = 0.00000000 valence contribution : s = 0.08552886 p = 0.12940891 d = 0.07490446 f = 0.02675649 ns -0.04517225 -------------------------------------------------------------------- total contribution of the single particle energies : 0.54285297 band energy per atom : 0.5428529659 coulomb contribution : 0 -0.14814964 1 0.00015873 2 -0.00213155 3 0.00112116 4 0.00106659 5 0.00028899 6 -0.00004971 -------------------------------------------------------------------- tot. coulomb contribution : -0.14769544 ex.-cor. contribution : 0 -0.80865254 1 0.00008424 2 0.07935079 3 0.01671892 4 0.02447636 5 0.00459828 6 0.00020122 -------------------------------------------------------------------- tot. ex.-cor. contribution : -0.68322273 eff. pot. contribution : -0.40651215 total double counting contribution : -1.23743032 Total contribution of atom 48 = -0.69457735 ---------------------------------------------------------------------- Total energies atom 49 ----------------------- single particle energies spin down core contribution : s = -2755.88836135 p = -1151.51229620 d = -210.03858202 valence contribution : s = -0.04477731 p = 0.72002078 d = 0.00448784 f = 0.02068387 ns 0.00212249 single particle energies spin up core contribution : s = -2755.88836135 p = -1151.51229620 d = -210.03858202 valence contribution : s = -0.04477731 p = 0.72002078 d = 0.00448784 f = 0.02068387 ns 0.00212249 -------------------------------------------------------------------- total contribution of the single particle energies : -8233.47340379 band energy per atom : 1.4050753404 coulomb contribution : 0 5297.81755361 1 0.00034623 2 -0.00200694 3 -0.00314602 4 -0.00376424 5 0.00047586 6 -0.00005548 -------------------------------------------------------------------- tot. coulomb contribution : 5297.80940302 ex.-cor. contribution : 0 -339.83334322 1 0.01270037 2 -0.00815718 3 -0.01227074 4 -0.01155748 5 0.00249396 6 -0.00019172 -------------------------------------------------------------------- tot. ex.-cor. contribution : -339.85032602 eff. pot. contribution : -10301.67451230 total double counting contribution : -5343.71543529 Total contribution of atom 49 =-13577.18883909 ---------------------------------------------------------------------- Total energies atom 50 ----------------------- single particle energies spin down core contribution : s = 0.00000000 valence contribution : s = 0.06724259 p = 0.09742389 d = 0.05611006 f = 0.01883016 ns -0.01453807 single particle energies spin up core contribution : s = 0.00000000 valence contribution : s = 0.06724259 p = 0.09742389 d = 0.05611006 f = 0.01883016 ns -0.01453807 -------------------------------------------------------------------- total contribution of the single particle energies : 0.45013725 band energy per atom : 0.4501372506 coulomb contribution : 0 -0.06836539 1 0.00000049 2 -0.00000074 3 0.00000001 4 -0.00072798 5 0.00000002 6 0.00007166 -------------------------------------------------------------------- tot. coulomb contribution : -0.06902194 ex.-cor. contribution : 0 -0.48871367 1 -0.00000012 2 -0.00098888 3 -0.00000010 4 0.03218453 5 -0.00000001 6 0.00107976 -------------------------------------------------------------------- tot. ex.-cor. contribution : -0.45643850 eff. pot. contribution : -0.47109108 total double counting contribution : -0.99655152 Total contribution of atom 50 = -0.54641427 ---------------------------------------------------------------------- Total energies atom 51 ----------------------- single particle energies spin down core contribution : s = -2755.90108143 p = -1151.54082185 d = -210.07005109 valence contribution : s = -0.04683531 p = 0.71468531 d = 0.00465431 f = 0.02065101 ns 0.00209911 single particle energies spin up core contribution : s = -2755.90108143 p = -1151.54082185 d = -210.07005109 valence contribution : s = -0.04683531 p = 0.71468531 d = 0.00465431 f = 0.02065101 ns 0.00209911 -------------------------------------------------------------------- total contribution of the single particle energies : -8233.63339986 band energy per atom : 1.3905088752 coulomb contribution : 0 5297.73165352 1 0.00033214 2 -0.00199841 3 -0.00316762 4 -0.00379130 5 0.00047736 6 -0.00005512 -------------------------------------------------------------------- tot. coulomb contribution : 5297.72345057 ex.-cor. contribution : 0 -339.83051652 1 0.01272426 2 -0.00807443 3 -0.01228954 4 -0.01162599 5 0.00248146 6 -0.00019088 -------------------------------------------------------------------- tot. ex.-cor. contribution : -339.84749163 eff. pot. contribution : -10301.42796342 total double counting contribution : -5343.55200448 Total contribution of atom 51 =-13577.18540433 ---------------------------------------------------------------------- Total energies atom 52 ----------------------- single particle energies spin down core contribution : s = 0.00000000 valence contribution : s = 0.08471190 p = 0.12829733 d = 0.07437387 f = 0.02658380 ns -0.04459428 single particle energies spin up core contribution : s = 0.00000000 valence contribution : s = 0.08471190 p = 0.12829733 d = 0.07437387 f = 0.02658380 ns -0.04459428 -------------------------------------------------------------------- total contribution of the single particle energies : 0.53874524 band energy per atom : 0.5387452421 coulomb contribution : 0 -0.15042656 1 0.00014556 2 -0.00192460 3 0.00114870 4 0.00114117 5 0.00029981 6 -0.00005087 -------------------------------------------------------------------- tot. coulomb contribution : -0.14966680 ex.-cor. contribution : 0 -0.80872302 1 0.00007521 2 0.07944105 3 0.01669430 4 0.02440824 5 0.00458383 6 0.00020163 -------------------------------------------------------------------- tot. ex.-cor. contribution : -0.68331877 eff. pot. contribution : -0.40252470 total double counting contribution : -1.23551026 Total contribution of atom 52 = -0.69676502 ---------------------------------------------------------------------- Total energies atom 53 ----------------------- single particle energies spin down core contribution : s = -2635.72381330 p = -1090.14137212 d = -191.18818829 valence contribution : s = 0.08850162 p = 0.39776050 d = -0.03394322 f = 0.02511791 ns 0.00426376 single particle energies spin up core contribution : s = -2635.72381331 p = -1090.14137212 d = -191.18818829 valence contribution : s = 0.08850162 p = 0.39776050 d = -0.03394322 f = 0.02511791 ns 0.00426376 -------------------------------------------------------------------- total contribution of the single particle energies : -7833.14334628 band energy per atom : 0.9634011559 coulomb contribution : 0 5105.87526290 1 -0.00031894 2 -0.00065831 3 0.00073524 4 -0.00706052 5 0.00004981 6 0.00005863 -------------------------------------------------------------------- tot. coulomb contribution : 5105.86806882 ex.-cor. contribution : 0 -329.36058937 1 0.00056062 2 -0.00205406 3 0.00402063 4 -0.01755605 5 0.00021398 6 0.00034453 -------------------------------------------------------------------- tot. ex.-cor. contribution : -329.37505972 eff. pot. contribution : -9895.22415407 total double counting contribution : -5118.73114497 Total contribution of atom 53 =-12951.87449125 ---------------------------------------------------------------------- Total energies atom 54 ----------------------- single particle energies spin down core contribution : s = 0.00000000 valence contribution : s = 0.08336550 p = 0.12288032 d = 0.07147380 f = 0.02167361 ns -0.02516301 single particle energies spin up core contribution : s = 0.00000000 valence contribution : s = 0.08336550 p = 0.12288032 d = 0.07147380 f = 0.02167361 ns -0.02516301 -------------------------------------------------------------------- total contribution of the single particle energies : 0.54846043 band energy per atom : 0.5484604332 coulomb contribution : 0 -0.12756167 1 0.00188889 2 0.00083179 3 0.00013581 4 0.00117057 5 0.00010444 6 0.00012618 -------------------------------------------------------------------- tot. coulomb contribution : -0.12330400 ex.-cor. contribution : 0 -0.70358494 1 0.00390470 2 0.01151513 3 0.00249176 4 0.03975833 5 0.00118804 6 0.00058203 -------------------------------------------------------------------- tot. ex.-cor. contribution : -0.64414495 eff. pot. contribution : -0.44358488 total double counting contribution : -1.21103383 Total contribution of atom 54 = -0.66257339 ---------------------------------------------------------------------- Total energies atom 55 ----------------------- single particle energies spin down core contribution : s = -2755.84349725 p = -1151.40579259 d = -209.90385541 valence contribution : s = -0.02922109 p = 0.76382762 d = 0.00330283 f = 0.02115925 ns 0.00719454 single particle energies spin up core contribution : s = -2755.84349725 p = -1151.40579259 d = -209.90385541 valence contribution : s = -0.02922109 p = 0.76382762 d = 0.00330283 f = 0.02115925 ns 0.00719454 -------------------------------------------------------------------- total contribution of the single particle energies : -8232.77376418 band energy per atom : 1.5325263189 coulomb contribution : 0 5310.39639730 1 0.00000009 2 -0.00444620 3 0.00000002 4 -0.00436853 5 -0.00000000 6 -0.00002827 -------------------------------------------------------------------- tot. coulomb contribution : 5310.38755440 ex.-cor. contribution : 0 -339.83039087 1 -0.00000019 2 -0.01715712 3 -0.00000014 4 -0.03841574 5 0.00000000 6 0.00010930 -------------------------------------------------------------------- tot. ex.-cor. contribution : -339.88585477 eff. pot. contribution : -10315.00724334 total double counting contribution : -5344.50554370 Total contribution of atom 55 =-13577.27930789 ---------------------------------------------------------------------- Total energies atom 56 ----------------------- single particle energies spin down core contribution : s = 0.00000000 valence contribution : s = 0.08350622 p = 0.12272204 d = 0.07142493 f = 0.02162263 ns -0.02512606 single particle energies spin up core contribution : s = 0.00000000 valence contribution : s = 0.08350622 p = 0.12272204 d = 0.07142493 f = 0.02162263 ns -0.02512606 -------------------------------------------------------------------- total contribution of the single particle energies : 0.54829951 band energy per atom : 0.5482995055 coulomb contribution : 0 -0.12781841 1 0.00191571 2 0.00087059 3 0.00013121 4 0.00116756 5 0.00010519 6 0.00012567 -------------------------------------------------------------------- tot. coulomb contribution : -0.12350248 ex.-cor. contribution : 0 -0.70374750 1 0.00390457 2 0.01151651 3 0.00248275 4 0.03963157 5 0.00119286 6 0.00058162 -------------------------------------------------------------------- tot. ex.-cor. contribution : -0.64443761 eff. pot. contribution : -0.44328519 total double counting contribution : -1.21122529 Total contribution of atom 56 = -0.66292578 ---------------------------------------------------------------------- Total energies atom 57 ----------------------- single particle energies spin down core contribution : s = -2635.72938572 p = -1090.15382330 d = -191.20185959 valence contribution : s = 0.08794856 p = 0.39553040 d = -0.03325815 f = 0.02510851 ns 0.00432886 single particle energies spin up core contribution : s = -2635.72938570 p = -1090.15382330 d = -191.20185959 valence contribution : s = 0.08794856 p = 0.39553040 d = -0.03325815 f = 0.02510851 ns 0.00432886 -------------------------------------------------------------------- total contribution of the single particle energies : -7833.21082085 band energy per atom : 0.9593163490 coulomb contribution : 0 5105.78508366 1 -0.00034765 2 -0.00066141 3 0.00072220 4 -0.00706755 5 0.00005048 6 0.00005891 -------------------------------------------------------------------- tot. coulomb contribution : 5105.77783863 ex.-cor. contribution : 0 -329.35840629 1 0.00056678 2 -0.00206192 3 0.00400056 4 -0.01759648 5 0.00021638 6 0.00034356 -------------------------------------------------------------------- tot. ex.-cor. contribution : -329.37293740 eff. pot. contribution : -9895.06572264 total double counting contribution : -5118.66082141 Total contribution of atom 57 =-12951.87164226 ---------------------------------------------------------------------- Total energies atom 58 ----------------------- single particle energies spin down core contribution : s = 0.00000000 valence contribution : s = 0.08460427 p = 0.12800334 d = 0.07432055 f = 0.02655173 ns -0.04468924 single particle energies spin up core contribution : s = 0.00000000 valence contribution : s = 0.08460427 p = 0.12800334 d = 0.07432055 f = 0.02655173 ns -0.04468924 -------------------------------------------------------------------- total contribution of the single particle energies : 0.53758130 band energy per atom : 0.5375812958 coulomb contribution : 0 -0.15167862 1 0.00016155 2 -0.00159165 3 0.00121527 4 0.00115265 5 0.00030498 6 -0.00004938 -------------------------------------------------------------------- tot. coulomb contribution : -0.15048521 ex.-cor. contribution : 0 -0.80925883 1 0.00008583 2 0.07951038 3 0.01674157 4 0.02444277 5 0.00461543 6 0.00020130 -------------------------------------------------------------------- tot. ex.-cor. contribution : -0.68366155 eff. pot. contribution : -0.40105857 total double counting contribution : -1.23520533 Total contribution of atom 58 = -0.69762403 ---------------------------------------------------------------------- Total energies atom 59 ----------------------- single particle energies spin down core contribution : s = -2755.90119322 p = -1151.54128394 d = -210.07092561 valence contribution : s = -0.04795778 p = 0.71599008 d = 0.00424257 f = 0.02065617 ns 0.00202568 single particle energies spin up core contribution : s = -2755.90119320 p = -1151.54128394 d = -210.07092561 valence contribution : s = -0.04795778 p = 0.71599008 d = 0.00424257 f = 0.02065617 ns 0.00202568 -------------------------------------------------------------------- total contribution of the single particle energies : -8233.63689209 band energy per atom : 1.3899134213 coulomb contribution : 0 5297.87247696 1 0.00045592 2 -0.00202813 3 -0.00316391 4 -0.00379496 5 0.00048791 6 -0.00005670 -------------------------------------------------------------------- tot. coulomb contribution : 5297.86437708 ex.-cor. contribution : 0 -339.83510799 1 0.01271192 2 -0.00808813 3 -0.01217799 4 -0.01154548 5 0.00249513 6 -0.00019098 -------------------------------------------------------------------- tot. ex.-cor. contribution : -339.85190351 eff. pot. contribution : -10301.56198982 total double counting contribution : -5343.54951625 Total contribution of atom 59 =-13577.18640835 ---------------------------------------------------------------------- Total energies atom 60 ----------------------- single particle energies spin down core contribution : s = 0.00000000 valence contribution : s = 0.06618933 p = 0.09639230 d = 0.05547768 f = 0.01867757 ns -0.01441015 single particle energies spin up core contribution : s = 0.00000000 valence contribution : s = 0.06618933 p = 0.09639230 d = 0.05547768 f = 0.01867757 ns -0.01441015 -------------------------------------------------------------------- total contribution of the single particle energies : 0.44465345 band energy per atom : 0.4446534478 coulomb contribution : 0 -0.07117273 1 0.00000118 2 -0.00000065 3 -0.00000000 4 -0.00053076 5 0.00000005 6 0.00007742 -------------------------------------------------------------------- tot. coulomb contribution : -0.07162550 ex.-cor. contribution : 0 -0.48867556 1 -0.00000025 2 -0.00097042 3 -0.00000027 4 0.03225890 5 -0.00000002 6 0.00109002 -------------------------------------------------------------------- tot. ex.-cor. contribution : -0.45629761 eff. pot. contribution : -0.46573549 total double counting contribution : -0.99365860 Total contribution of atom 60 = -0.54900515 ---------------------------------------------------------------------- Total energies atom 61 ----------------------- single particle energies spin down core contribution : s = -2755.92189009 p = -1151.58770542 d = -210.12215092 valence contribution : s = -0.05136756 p = 0.70731040 d = 0.00443489 f = 0.02058008 ns 0.00199594 single particle energies spin up core contribution : s = -2755.92189010 p = -1151.58770542 d = -210.12215092 valence contribution : s = -0.05136756 p = 0.70731040 d = 0.00443489 f = 0.02058008 ns 0.00199594 -------------------------------------------------------------------- total contribution of the single particle energies : -8233.89758537 band energy per atom : 1.3659075073 coulomb contribution : 0 5297.74250473 1 0.00042237 2 -0.00201240 3 -0.00320395 4 -0.00383962 5 0.00049152 6 -0.00005645 -------------------------------------------------------------------- tot. coulomb contribution : 5297.73430621 ex.-cor. contribution : 0 -339.83093972 1 0.01275271 2 -0.00794955 3 -0.01222966 4 -0.01165679 5 0.00248084 6 -0.00019096 -------------------------------------------------------------------- tot. ex.-cor. contribution : -339.84773313 eff. pot. contribution : -10301.17032742 total double counting contribution : -5343.28375434 Total contribution of atom 61 =-13577.18133971 ---------------------------------------------------------------------- Total energies atom 62 ----------------------- single particle energies spin down core contribution : s = 0.00000000 valence contribution : s = 0.08326065 p = 0.12591804 d = 0.07343012 f = 0.02623876 ns -0.04374084 single particle energies spin up core contribution : s = 0.00000000 valence contribution : s = 0.08326065 p = 0.12591804 d = 0.07343012 f = 0.02623876 ns -0.04374084 -------------------------------------------------------------------- total contribution of the single particle energies : 0.53021348 band energy per atom : 0.5302134773 coulomb contribution : 0 -0.15561267 1 0.00015271 2 -0.00122869 3 0.00126585 4 0.00127977 5 0.00032441 6 -0.00005167 -------------------------------------------------------------------- tot. coulomb contribution : -0.15387030 ex.-cor. contribution : 0 -0.80917743 1 0.00007888 2 0.07960736 3 0.01671981 4 0.02431169 5 0.00459377 6 0.00020211 -------------------------------------------------------------------- tot. ex.-cor. contribution : -0.68366380 eff. pot. contribution : -0.39406694 total double counting contribution : -1.23160104 Total contribution of atom 62 = -0.70138756 ---------------------------------------------------------------------- Total energies atom 63 ----------------------- single particle energies spin down core contribution : s = -2635.74904131 p = -1090.19810412 d = -191.25104964 valence contribution : s = 0.08390852 p = 0.39193928 d = -0.03227178 f = 0.02498351 ns 0.00418475 single particle energies spin up core contribution : s = -2635.74904140 p = -1090.19810412 d = -191.25104964 valence contribution : s = 0.08390852 p = 0.39193928 d = -0.03227178 f = 0.02498351 ns 0.00418475 -------------------------------------------------------------------- total contribution of the single particle energies : -7833.45090168 band energy per atom : 0.9454885523 coulomb contribution : 0 5105.77437724 1 -0.00031897 2 -0.00066259 3 0.00077532 4 -0.00712859 5 0.00004991 6 0.00006077 -------------------------------------------------------------------- tot. coulomb contribution : 5105.76715308 ex.-cor. contribution : 0 -329.35791953 1 0.00055361 2 -0.00203638 3 0.00402984 4 -0.01751845 5 0.00021122 6 0.00034251 -------------------------------------------------------------------- tot. ex.-cor. contribution : -329.37233718 eff. pot. contribution : -9894.80650676 total double counting contribution : -5118.41169086 Total contribution of atom 63 =-12951.86259254 ---------------------------------------------------------------------- Total energies atom 64 ----------------------- single particle energies spin down core contribution : s = 0.00000000 valence contribution : s = 0.08249709 p = 0.12108138 d = 0.07072547 f = 0.02147693 ns -0.02503749 single particle energies spin up core contribution : s = 0.00000000 valence contribution : s = 0.08249709 p = 0.12108138 d = 0.07072547 f = 0.02147693 ns -0.02503749 -------------------------------------------------------------------- total contribution of the single particle energies : 0.54148677 band energy per atom : 0.5414867694 coulomb contribution : 0 -0.13167410 1 0.00193397 2 0.00097348 3 0.00018277 4 0.00140499 5 0.00011529 6 0.00012920 -------------------------------------------------------------------- tot. coulomb contribution : -0.12693441 ex.-cor. contribution : 0 -0.70438970 1 0.00391549 2 0.01151774 3 0.00252046 4 0.03980362 5 0.00122759 6 0.00058625 -------------------------------------------------------------------- tot. ex.-cor. contribution : -0.64481855 eff. pot. contribution : -0.43659451 total double counting contribution : -1.20834748 Total contribution of atom 64 = -0.66686071 ---------------------------------------------------------------------- Total energies atom 65 ----------------------- single particle energies spin down core contribution : s = -2755.85919594 p = -1151.44126527 d = -209.94345624 valence contribution : s = -0.03355852 p = 0.75961781 d = 0.00267724 f = 0.02110830 ns 0.00686118 single particle energies spin up core contribution : s = -2755.85919594 p = -1151.44126527 d = -209.94345624 valence contribution : s = -0.03355852 p = 0.75961781 d = 0.00267724 f = 0.02110830 ns 0.00686118 -------------------------------------------------------------------- total contribution of the single particle energies : -8232.97442287 band energy per atom : 1.5134120274 coulomb contribution : 0 5310.51550960 1 0.00000006 2 -0.00451465 3 0.00000000 4 -0.00437090 5 -0.00000001 6 -0.00002825 -------------------------------------------------------------------- tot. coulomb contribution : 5310.50659585 ex.-cor. contribution : 0 -339.83395337 1 -0.00000042 2 -0.01702194 3 -0.00000523 4 -0.03982957 5 -0.00000001 6 0.00011050 -------------------------------------------------------------------- tot. ex.-cor. contribution : -339.89070002 eff. pot. contribution : -10314.92075933 total double counting contribution : -5344.30486350 Total contribution of atom 65 =-13577.27928637 ---------------------------------------------------------------------- Total energies atom 66 ----------------------- single particle energies spin down core contribution : s = 0.00000000 valence contribution : s = 0.08170748 p = 0.12053790 d = 0.07072806 f = 0.02150446 ns -0.02485515 single particle energies spin up core contribution : s = 0.00000000 valence contribution : s = 0.08170748 p = 0.12053790 d = 0.07072806 f = 0.02150446 ns -0.02485515 -------------------------------------------------------------------- total contribution of the single particle energies : 0.53924550 band energy per atom : 0.5392455026 coulomb contribution : 0 -0.13181087 1 0.00197435 2 0.00082155 3 0.00025196 4 0.00140230 5 0.00011681 6 0.00013124 -------------------------------------------------------------------- tot. coulomb contribution : -0.12711265 ex.-cor. contribution : 0 -0.70329363 1 0.00387088 2 0.01149437 3 0.00253740 4 0.03958391 5 0.00121346 6 0.00059736 -------------------------------------------------------------------- tot. ex.-cor. contribution : -0.64399625 eff. pot. contribution : -0.43549199 total double counting contribution : -1.20660089 Total contribution of atom 66 = -0.66735538 ---------------------------------------------------------------------- Total energies atom 67 ----------------------- single particle energies spin down core contribution : s = -2635.76207886 p = -1090.22687080 d = -191.28193648 valence contribution : s = 0.08410175 p = 0.38387711 d = -0.03036250 f = 0.02527704 ns 0.00442331 single particle energies spin up core contribution : s = -2635.76207878 p = -1090.22687080 d = -191.28193648 valence contribution : s = 0.08410175 p = 0.38387711 d = -0.03036250 f = 0.02527704 ns 0.00442331 -------------------------------------------------------------------- total contribution of the single particle energies : -7833.60713880 band energy per atom : 0.9346334185 coulomb contribution : 0 5105.32926779 1 -0.00020686 2 -0.00066642 3 0.00080134 4 -0.00722491 5 0.00004538 6 0.00005926 -------------------------------------------------------------------- tot. coulomb contribution : 5105.32207557 ex.-cor. contribution : 0 -329.34764959 1 0.00056625 2 -0.00214830 3 0.00405381 4 -0.01786195 5 0.00020001 6 0.00033100 -------------------------------------------------------------------- tot. ex.-cor. contribution : -329.36250877 eff. pot. contribution : -9894.20986050 total double counting contribution : -5118.25029370 Total contribution of atom 67 =-12951.85743250 ---------------------------------------------------------------------- Total energies atom 68 ----------------------- single particle energies spin down core contribution : s = 0.00000000 valence contribution : s = 0.08605061 p = 0.12678433 d = 0.07100781 f = 0.02539475 ns -0.04743057 single particle energies spin up core contribution : s = 0.00000000 valence contribution : s = 0.08605061 p = 0.12678433 d = 0.07100781 f = 0.02539475 ns -0.04743057 -------------------------------------------------------------------- total contribution of the single particle energies : 0.52361386 band energy per atom : 0.5236138584 coulomb contribution : 0 -0.14628423 1 -0.00082147 2 -0.00494698 3 0.00080274 4 0.00155093 5 0.00038520 6 -0.00005359 -------------------------------------------------------------------- tot. coulomb contribution : -0.14936739 ex.-cor. contribution : 0 -0.78463137 1 -0.00115682 2 0.07376298 3 0.01571547 4 0.02494394 5 0.00487327 6 0.00014126 -------------------------------------------------------------------- tot. ex.-cor. contribution : -0.66635128 eff. pot. contribution : -0.38664275 total double counting contribution : -1.20236142 Total contribution of atom 68 = -0.67874756 ---------------------------------------------------------------------- Total energies atom 69 ----------------------- single particle energies spin down core contribution : s = -2755.90549639 p = -1151.55072741 d = -210.08020563 valence contribution : s = -0.05136329 p = 0.72808829 d = -0.00106740 f = 0.01994481 ns 0.00041787 single particle energies spin up core contribution : s = -2755.90549636 p = -1151.55072741 d = -210.08020563 valence contribution : s = -0.05136329 p = 0.72808829 d = -0.00106740 f = 0.01994481 ns 0.00041787 -------------------------------------------------------------------- total contribution of the single particle energies : -8233.68081826 band energy per atom : 1.3920405782 coulomb contribution : 0 5297.75836447 1 0.00032008 2 -0.00157923 3 -0.00341869 4 -0.00342565 5 0.00055258 6 -0.00003692 -------------------------------------------------------------------- tot. coulomb contribution : 5297.75077664 ex.-cor. contribution : 0 -339.81822717 1 0.01295620 2 -0.00629632 3 -0.01281001 4 -0.01042366 5 0.00276941 6 -0.00011893 -------------------------------------------------------------------- tot. ex.-cor. contribution : -339.83215049 eff. pot. contribution : -10301.39853003 total double counting contribution : -5343.47990387 Total contribution of atom 69 =-13577.16072213 ---------------------------------------------------------------------- Total energies atom 70 ----------------------- single particle energies spin down core contribution : s = 0.00000000 valence contribution : s = 0.04080513 p = 0.04892105 d = 0.02504834 f = 0.00875436 ns -0.00676555 single particle energies spin up core contribution : s = 0.00000000 valence contribution : s = 0.04080513 p = 0.04892105 d = 0.02504834 f = 0.00875436 ns -0.00676555 -------------------------------------------------------------------- total contribution of the single particle energies : 0.23352666 band energy per atom : 0.2335266623 coulomb contribution : 0 -0.01864751 1 -0.01162042 2 -0.00002354 3 -0.00211132 4 -0.00003151 5 0.00004273 6 0.00002438 -------------------------------------------------------------------- tot. coulomb contribution : -0.03236719 ex.-cor. contribution : 0 -0.17484500 1 -0.04426478 2 -0.00071415 3 -0.00172786 4 0.01259836 5 0.00058185 6 0.00042850 -------------------------------------------------------------------- tot. ex.-cor. contribution : -0.20794308 eff. pot. contribution : -0.26172968 total double counting contribution : -0.50203995 Total contribution of atom 70 = -0.26851329 ---------------------------------------------------------------------- Total energies atom 71 ----------------------- single particle energies spin down core contribution : s = 0.00000000 valence contribution : s = 0.00321428 p = 0.00274206 d = 0.00112491 f = 0.00037353 ns 0.00295712 single particle energies spin up core contribution : s = 0.00000000 valence contribution : s = 0.00321428 p = 0.00274206 d = 0.00112491 f = 0.00037353 ns 0.00295712 -------------------------------------------------------------------- total contribution of the single particle energies : 0.02082380 band energy per atom : 0.0208237976 coulomb contribution : 0 -0.00007824 1 -0.00010665 2 -0.00002716 3 -0.00000363 4 -0.00001120 5 -0.00000758 6 -0.00000258 -------------------------------------------------------------------- tot. coulomb contribution : -0.00023705 ex.-cor. contribution : 0 -0.00373580 1 -0.00306523 2 -0.00102020 3 -0.00359667 4 -0.00057452 5 -0.00015560 6 -0.00004227 -------------------------------------------------------------------- tot. ex.-cor. contribution : -0.01219031 eff. pot. contribution : -0.03253396 total double counting contribution : -0.04496132 Total contribution of atom 71 = -0.02413752 ---------------------------------------------------------------------- Total energies atom 72 ----------------------- single particle energies spin down core contribution : s = 0.00000000 valence contribution : s = 0.00260944 p = 0.00248694 d = 0.00116972 f = 0.00040719 ns 0.00359492 single particle energies spin up core contribution : s = 0.00000000 valence contribution : s = 0.00260944 p = 0.00248694 d = 0.00116972 f = 0.00040719 ns 0.00359492 -------------------------------------------------------------------- total contribution of the single particle energies : 0.02053644 band energy per atom : 0.0205364384 coulomb contribution : 0 -0.00012845 1 -0.00026350 2 -0.00024045 3 -0.00014177 4 -0.00005467 5 -0.00001285 6 -0.00000206 -------------------------------------------------------------------- tot. coulomb contribution : -0.00084375 ex.-cor. contribution : 0 -0.00286850 1 -0.00295361 2 -0.00416882 3 -0.01401140 4 -0.01257547 5 -0.00004678 6 0.00000928 -------------------------------------------------------------------- tot. ex.-cor. contribution : -0.03661529 eff. pot. contribution : -0.02947743 total double counting contribution : -0.06693647 Total contribution of atom 72 = -0.04640003 ---------------------------------------------------------------------- Total energies atom 73 ----------------------- single particle energies spin down core contribution : s = 0.00000000 valence contribution : s = 0.00004554 p = 0.00004218 d = 0.00002007 f = 0.00000864 ns 0.00001433 single particle energies spin up core contribution : s = 0.00000000 valence contribution : s = 0.00004554 p = 0.00004218 d = 0.00002007 f = 0.00000864 ns 0.00001433 -------------------------------------------------------------------- total contribution of the single particle energies : 0.00026154 band energy per atom : 0.0002615381 coulomb contribution : 0 -0.00000004 1 -0.00000007 2 -0.00000005 3 -0.00000001 4 0.00000000 5 -0.00000000 6 -0.00000000 -------------------------------------------------------------------- tot. coulomb contribution : -0.00000017 ex.-cor. contribution : 0 -0.00001189 1 -0.00000762 2 -0.00000873 3 -0.00001098 4 -0.00003511 5 -0.00000006 6 0.00000001 -------------------------------------------------------------------- tot. ex.-cor. contribution : -0.00007439 eff. pot. contribution : -0.00047157 total double counting contribution : -0.00054613 Total contribution of atom 73 = -0.00028459 ---------------------------------------------------------------------- Total energies atom 74 ----------------------- single particle energies spin down core contribution : s = 0.00000000 valence contribution : s = 0.00000284 p = 0.00000262 d = 0.00000111 f = 0.00000036 ns 0.00000102 single particle energies spin up core contribution : s = 0.00000000 valence contribution : s = 0.00000284 p = 0.00000262 d = 0.00000111 f = 0.00000036 ns 0.00000102 -------------------------------------------------------------------- total contribution of the single particle energies : 0.00001593 band energy per atom : 0.0000159256 coulomb contribution : 0 -0.00000000 1 -0.00000000 2 0.00000446 3 0.00000693 4 0.00000586 5 -0.00000000 6 -0.00000000 -------------------------------------------------------------------- tot. coulomb contribution : 0.00001725 ex.-cor. contribution : 0 -0.00000037 1 -0.00000009 2 -0.00384761 3 -0.01531514 4 -0.01841839 5 0.00000001 6 0.00000000 -------------------------------------------------------------------- tot. ex.-cor. contribution : -0.03758159 eff. pot. contribution : -0.00002849 total double counting contribution : -0.03759283 Total contribution of atom 74 = -0.03757690 ---------------------------------------------------------------------- Total energies atom 75 ----------------------- single particle energies spin down core contribution : s = 0.00000000 valence contribution : s = 0.00000111 p = 0.00000168 d = 0.00000096 f = 0.00000034 ns 0.00000094 single particle energies spin up core contribution : s = 0.00000000 valence contribution : s = 0.00000111 p = 0.00000168 d = 0.00000096 f = 0.00000034 ns 0.00000094 -------------------------------------------------------------------- total contribution of the single particle energies : 0.00001007 band energy per atom : 0.0000100709 coulomb contribution : 0 -0.00000000 1 -0.00000000 2 0.00003421 3 -0.00000000 4 0.00002693 5 -0.00000000 6 -0.00000000 -------------------------------------------------------------------- tot. coulomb contribution : 0.00006114 ex.-cor. contribution : 0 -0.00000021 1 -0.00000003 2 -0.03559646 3 -0.00000002 4 -0.05126016 5 -0.00000000 6 -0.00000000 -------------------------------------------------------------------- tot. ex.-cor. contribution : -0.08685689 eff. pot. contribution : -0.00001907 total double counting contribution : -0.08681481 Total contribution of atom 75 = -0.08680474 ---------------------------------------------------------------------- Total energies atom 76 ----------------------- single particle energies spin down core contribution : s = 0.00000000 valence contribution : s = 0.00000048 p = 0.00000107 d = 0.00000060 f = 0.00000017 ns -0.00000014 single particle energies spin up core contribution : s = 0.00000000 valence contribution : s = 0.00000048 p = 0.00000107 d = 0.00000060 f = 0.00000017 ns -0.00000014 -------------------------------------------------------------------- total contribution of the single particle energies : 0.00000437 band energy per atom : 0.0000043687 coulomb contribution : 0 -0.00000000 1 -0.00000000 2 0.00000447 3 0.00000692 4 0.00000586 5 0.00000000 6 0.00000000 -------------------------------------------------------------------- tot. coulomb contribution : 0.00001726 ex.-cor. contribution : 0 -0.00000010 1 0.00000002 2 -0.00384903 3 -0.01530873 4 -0.01842765 5 0.00000001 6 0.00000000 -------------------------------------------------------------------- tot. ex.-cor. contribution : -0.03758549 eff. pot. contribution : -0.00000839 total double counting contribution : -0.03757662 Total contribution of atom 76 = -0.03757225 ---------------------------------------------------------------------- Total energies atom 77 ----------------------- single particle energies spin down core contribution : s = 0.00000000 valence contribution : s = 0.00000042 p = 0.00000100 d = 0.00000059 f = 0.00000017 ns -0.00000009 single particle energies spin up core contribution : s = 0.00000000 valence contribution : s = 0.00000042 p = 0.00000100 d = 0.00000059 f = 0.00000017 ns -0.00000009 -------------------------------------------------------------------- total contribution of the single particle energies : 0.00000417 band energy per atom : 0.0000041709 coulomb contribution : 0 -0.00000000 1 0.00000000 2 0.00000000 3 0.00000000 4 0.00000000 5 0.00000000 6 -0.00000000 -------------------------------------------------------------------- tot. coulomb contribution : 0.00000000 ex.-cor. contribution : 0 -0.00000009 1 0.00000000 2 -0.00000435 3 -0.00000804 4 -0.00003603 5 0.00000000 6 0.00000000 -------------------------------------------------------------------- tot. ex.-cor. contribution : -0.00004851 eff. pot. contribution : -0.00000805 total double counting contribution : -0.00005656 Total contribution of atom 77 = -0.00005239 ---------------------------------------------------------------------- Total energies atom 78 ----------------------- single particle energies spin down core contribution : s = 0.00000000 valence contribution : s = 0.00000054 p = 0.00000109 d = 0.00000065 f = 0.00000020 ns -0.00000033 single particle energies spin up core contribution : s = 0.00000000 valence contribution : s = 0.00000054 p = 0.00000109 d = 0.00000065 f = 0.00000020 ns -0.00000033 -------------------------------------------------------------------- total contribution of the single particle energies : 0.00000430 band energy per atom : 0.0000042999 coulomb contribution : 0 0.00000000 1 0.00000000 2 0.00000013 3 0.00000392 4 0.00000552 5 -0.00000000 6 -0.00000000 -------------------------------------------------------------------- tot. coulomb contribution : 0.00000957 ex.-cor. contribution : 0 -0.00000010 1 0.00000001 2 -0.00013938 3 -0.00947088 4 -0.02062876 5 0.00000001 6 0.00000000 -------------------------------------------------------------------- tot. ex.-cor. contribution : -0.03023910 eff. pot. contribution : -0.00000825 total double counting contribution : -0.03023778 Total contribution of atom 78 = -0.03023348 ---------------------------------------------------------------------- Total energies atom 79 ----------------------- single particle energies spin down core contribution : s = 0.00000000 valence contribution : s = 0.00000062 p = 0.00000102 d = 0.00000065 f = 0.00000019 ns -0.00000029 single particle energies spin up core contribution : s = 0.00000000 valence contribution : s = 0.00000062 p = 0.00000102 d = 0.00000065 f = 0.00000019 ns -0.00000029 -------------------------------------------------------------------- total contribution of the single particle energies : 0.00000438 band energy per atom : 0.0000043843 coulomb contribution : 0 0.00000000 1 -0.00000000 2 0.00000002 3 0.00000084 4 0.00000012 5 -0.00000000 6 -0.00000000 -------------------------------------------------------------------- tot. coulomb contribution : 0.00000098 ex.-cor. contribution : 0 -0.00000010 1 0.00000000 2 -0.00002011 3 -0.00510309 4 -0.00054192 5 0.00000000 6 0.00000000 -------------------------------------------------------------------- tot. ex.-cor. contribution : -0.00566522 eff. pot. contribution : -0.00000840 total double counting contribution : -0.00567264 Total contribution of atom 79 = -0.00566826 ---------------------------------------------------------------------- Total energies atom 80 ----------------------- single particle energies spin down core contribution : s = 0.00000000 valence contribution : s = 0.00000044 p = 0.00000083 d = 0.00000056 f = 0.00000016 ns -0.00000004 single particle energies spin up core contribution : s = 0.00000000 valence contribution : s = 0.00000044 p = 0.00000083 d = 0.00000056 f = 0.00000016 ns -0.00000004 -------------------------------------------------------------------- total contribution of the single particle energies : 0.00000389 band energy per atom : 0.0000038866 coulomb contribution : 0 0.00000000 1 -0.00000000 2 0.00000151 3 0.00000000 4 0.00000004 5 -0.00000000 6 -0.00000000 -------------------------------------------------------------------- tot. coulomb contribution : 0.00000155 ex.-cor. contribution : 0 -0.00000008 1 -0.00000000 2 -0.00485187 3 0.00000000 4 -0.00056801 5 -0.00000000 6 0.00000000 -------------------------------------------------------------------- tot. ex.-cor. contribution : -0.00541995 eff. pot. contribution : -0.00000736 total double counting contribution : -0.00542576 Total contribution of atom 80 = -0.00542188 ---------------------------------------------------------------------- sum of band energies : 53.1665843865 ---------------------------------------------------------------------- ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TOTAL ENERGY in ryd. : -399832.41605705 eV : -5440039.88638900 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ =============================================================================== EPATHTB: generates a complex E contour =============================================================================== E min = -1.200000 (Ry) Fermi energy = 0.749915 (Ry) E max = 0.749915 (Ry) Temperature = 473.000000 (K ) -------------------------------------------------------------- GF integration rectangular contour ( ImE > 0 ) Number of energy points : 60 poles = 7 contour: N1 = 7, N2 = 40, N3 = 6 =============================================================================== PK!~Nhh;masci_tools/tests/files/kkr/import_calc_old_style/potentialVac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kkrjm_v2.2_mpi-rwth_20170912160859 2.26710000 20.15697305 2.27084890 0.00000 3.59903 0.749914637600764 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0.11472909E+00 -0.27552552E-02 33 0.99913191E-01 -0.25669316E-02 34 0.89922863E-01 -0.23137199E-02 35 0.10370193E+00 -0.25513872E-02 36 0.89922863E-01 -0.23137199E-02 37 0.99913191E-01 -0.25669316E-02 38 0.11472909E+00 -0.27552552E-02 39 0.11275236E+00 -0.26946828E-02 40 0.13681310E+00 -0.33160212E-02 41 0.11275236E+00 -0.26946828E-02 42 0.11472909E+00 -0.27552552E-02 43 0.99913191E-01 -0.25669316E-02 44 0.89922863E-01 -0.23137199E-02 45 0.10370193E+00 -0.25513872E-02 46 0.89922863E-01 -0.23137199E-02 47 0.99913191E-01 -0.25669316E-02 48 0.11472909E+00 -0.27552552E-02 49 0.11275236E+00 -0.26946828E-02 50 0.13681310E+00 -0.33160212E-02 51 0.11275236E+00 -0.26946828E-02 52 0.11472909E+00 -0.27552552E-02 53 0.99913191E-01 -0.25669316E-02 54 0.89922863E-01 -0.23137199E-02 55 0.10370193E+00 -0.25513872E-02 56 0.89922863E-01 -0.23137199E-02 57 0.99913191E-01 -0.25669316E-02 58 0.11472909E+00 -0.27552552E-02 59 0.11275236E+00 -0.26946828E-02 60 0.13681310E+00 -0.33160212E-02 61 0.11275236E+00 -0.26946828E-02 62 0.11472909E+00 -0.27552552E-02 63 0.99913191E-01 -0.25669316E-02 64 0.89922863E-01 -0.23137199E-02 65 0.10370193E+00 -0.25513872E-02 66 0.89922863E-01 -0.23137199E-02 67 0.99913191E-01 -0.25669316E-02 68 0.11472909E+00 -0.27552552E-02 69 0.11275236E+00 -0.26946828E-02 70 0.13681310E+00 -0.33160212E-02 71 0.11275236E+00 -0.26946828E-02 72 0.11472909E+00 -0.27552552E-02 73 0.99913191E-01 -0.25669316E-02 74 0.89922863E-01 -0.23137199E-02 75 0.10370193E+00 -0.25513872E-02 76 0.89922863E-01 -0.23137199E-02 77 0.99913191E-01 -0.25669316E-02 78 0.11472909E+00 -0.27552552E-02 79 0.11275236E+00 -0.26946828E-02 80 0.13681310E+00 -0.33160212E-02 PK!ez9masci_tools/tests/files/kkr/import_calc_old_style/test.py#!/usr/bin/env python from masci_tools.io.kkr_params import kkrparams p = kkrparams(params_type='kkr') p.read_keywords_from_inputcard() PK!eAmasci_tools/tests/files/kkr/import_calc_old_style/total_cmplx.dos# serial: kkrjm_v2.2_mpi-rwth_20170912160859 # Real(E) Im(E) Re(DEN) Im(DEN) -0.12000000E+01 0.33528490E-02 0.23859691E+03 0.42363708E+01 -0.12000000E+01 0.17028323E-01 0.24026019E+03 0.21355311E+02 -0.12000000E+01 0.39143835E-01 0.24732270E+03 0.47529952E+02 -0.12000000E+01 0.65881538E-01 0.26145291E+03 0.74769065E+02 -0.12000000E+01 0.92619241E-01 0.27902774E+03 0.96056127E+02 -0.12000000E+01 0.11473475E+00 0.29435748E+03 0.10931009E+03 -0.12000000E+01 0.12841023E+00 0.30370635E+03 0.11579108E+03 -0.11983610E+01 0.13176308E+00 0.30663522E+03 0.11611489E+03 -0.11913752E+01 0.13176308E+00 0.30956554E+03 0.11164353E+03 -0.11788513E+01 0.13176308E+00 0.31495809E+03 0.10427376E+03 -0.11608618E+01 0.13176308E+00 0.32286602E+03 0.94993862E+02 -0.11375146E+01 0.13176308E+00 0.33314770E+03 0.84904056E+02 -0.11089499E+01 0.13176308E+00 0.34544118E+03 0.74973917E+02 -0.10753397E+01 0.13176308E+00 0.35924973E+03 0.65890341E+02 -0.10368859E+01 0.13176308E+00 0.37406896E+03 0.58029006E+02 -0.99381982E+00 0.13176308E+00 0.38948510E+03 0.51515626E+02 -0.94640052E+00 0.13176308E+00 0.40521861E+03 0.46319034E+02 -0.89491315E+00 0.13176308E+00 0.42112463E+03 0.42334710E+02 -0.83966737E+00 0.13176308E+00 0.43717282E+03 0.39444054E+02 -0.78099541E+00 0.13176308E+00 0.45342429E+03 0.37552250E+02 -0.71925015E+00 0.13176308E+00 0.47001484E+03 0.36614630E+02 -0.65480293E+00 0.13176308E+00 0.48714818E+03 0.36663946E+02 -0.58804134E+00 0.13176308E+00 0.50509844E+03 0.37855287E+02 -0.51936689E+00 0.13176308E+00 0.52421423E+03 0.40559285E+02 -0.44919260E+00 0.13176308E+00 0.54488302E+03 0.45571267E+02 -0.37794050E+00 0.13176308E+00 0.56725322E+03 0.54568297E+02 -0.30603912E+00 0.13176308E+00 0.58986192E+03 0.70714841E+02 -0.23392087E+00 0.13176308E+00 0.60598933E+03 0.96515383E+02 -0.16201949E+00 0.13176308E+00 0.60583869E+03 0.12433434E+03 -0.90767391E-01 0.13176308E+00 0.59351005E+03 0.13675781E+03 -0.20593099E-01 0.13176308E+00 0.59086114E+03 0.13414625E+03 0.48081350E-01 0.13176308E+00 0.59552950E+03 0.13445586E+03 0.11484294E+00 0.13176308E+00 0.60130957E+03 0.13015299E+03 0.17929016E+00 0.13176308E+00 0.61925608E+03 0.12434569E+03 0.24103542E+00 0.13176308E+00 0.64673755E+03 0.12941224E+03 0.29970738E+00 0.13176308E+00 0.67288526E+03 0.14976502E+03 0.35495316E+00 0.13176308E+00 0.68714779E+03 0.18035036E+03 0.40644053E+00 0.13176308E+00 0.68674794E+03 0.21034102E+03 0.45385983E+00 0.13176308E+00 0.67714445E+03 0.23206148E+03 0.49692588E+00 0.13176308E+00 0.66525151E+03 0.24456620E+03 0.53537967E+00 0.13176308E+00 0.65496268E+03 0.25039133E+03 0.56898994E+00 0.13176308E+00 0.64743781E+03 0.25226562E+03 0.59755458E+00 0.13176308E+00 0.64252777E+03 0.25205915E+03 0.62090181E+00 0.13176308E+00 0.63972632E+03 0.25089463E+03 0.63889131E+00 0.13176308E+00 0.63846480E+03 0.24950250E+03 0.65141523E+00 0.13176308E+00 0.63813013E+03 0.24835576E+03 0.65840104E+00 0.13176308E+00 0.63815828E+03 0.24768277E+03 0.66345080E+00 0.13176308E+00 0.63827951E+03 0.24719289E+03 0.67714187E+00 0.13176308E+00 0.63904734E+03 0.24591155E+03 0.69842220E+00 0.13176308E+00 0.64149498E+03 0.24437139E+03 0.72227351E+00 0.13176308E+00 0.64572124E+03 0.24396985E+03 0.74253378E+00 0.13176308E+00 0.64992016E+03 0.24516047E+03 0.75744148E+00 0.13176308E+00 0.65294446E+03 0.24696665E+03 0.74991463E+00 0.12235143E+00 0.65263676E+03 0.24388599E+03 0.74991463E+00 0.10352813E+00 0.65545302E+03 0.23852556E+03 0.74991463E+00 0.84704835E-01 0.65928872E+03 0.23074234E+03 0.74991463E+00 0.65881538E-01 0.66510397E+03 0.21885856E+03 0.74991463E+00 0.47058242E-01 0.67477548E+03 0.19955744E+03 0.74991463E+00 0.28234945E-01 0.69233308E+03 0.16590652E+03 0.74991463E+00 0.94116483E-02 0.72879265E+03 0.10280233E+03 PK!??;;:masci_tools/tests/files/kkr/kkr_run_dos_output/complex.dos# serial: kkrjm_v2.2-22-g4f8f5ff_openmp-mac_20171214102522 4 21 3 #Ag47 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kk # I1 : 1 # ISPIN : 1 IELAST : 21 # E1,E2 : -1.00000 1.00000 EFERMI : 0.35924 EFCTR 1.000000 # FERMI : 0.35924 # TK = 200.0 Kelvin = 3.980 mRyd # ALAT : 7.86927 # INTERV X,Y,Z : 10 10 10 # NACLS : 79 ( -0.1000E+01, 0.3980E-02)( 0.5778E+00, 0.1522E-02)( 0.9316E+00, 0.3147E-02)( 0.5099E+01, 0.1419E-01)( -0.3682E-02, -0.1444E-04)( 0.6605E+01, 0.1885E-01)( ( -0.9000E+00, 0.3980E-02)( 0.6194E+00, 0.1797E-02)( 0.1013E+01, 0.3381E-02)( 0.5493E+01, 0.1735E-01)( -0.4090E-02, -0.1814E-04)( 0.7122E+01, 0.2251E-01)( ( -0.8000E+00, 0.3980E-02)( 0.6690E+00, 0.2179E-02)( 0.1102E+01, 0.3706E-02)( 0.5981E+01, 0.2179E-01)( -0.4609E-02, -0.2347E-04)( 0.7748E+01, 0.2765E-01)( ( -0.7000E+00, 0.3980E-02)( 0.7303E+00, 0.2736E-02)( 0.1201E+01, 0.4166E-02)( 0.6605E+01, 0.2831E-01)( -0.5295E-02, -0.3162E-04)( 0.8531E+01, 0.3518E-01)( ( -0.6000E+00, 0.3980E-02)( 0.8091E+00, 0.3610E-02)( 0.1313E+01, 0.4841E-02)( 0.7434E+01, 0.3852E-01)( -0.6244E-02, -0.4509E-04)( 0.9550E+01, 0.4693E-01)( ( -0.5000E+00, 0.3980E-02)( 0.9170E+00, 0.5132E-02)( 0.1447E+01, 0.5900E-02)( 0.8599E+01, 0.5596E-01)( -0.7656E-02, -0.7014E-04)( 0.1096E+02, 0.6692E-01)( ( -0.4000E+00, 0.3980E-02)( 0.1080E+01, 0.8278E-02)( 0.1616E+01, 0.7763E-02)( 0.1038E+02, 0.8993E-01)( -0.1002E-01, -0.1262E-03)( 0.1307E+02, 0.1058E+00)( ( -0.3000E+00, 0.3980E-02)( 0.1378E+01, 0.1741E-01)( 0.1855E+01, 0.1187E-01)( 0.1350E+02, 0.1730E+00)( -0.1490E-01, -0.3015E-03)( 0.1672E+02, 0.2020E+00)( ( -0.2000E+00, 0.3980E-02)( 0.2448E+01, 0.1908E+00)( 0.2301E+01, 0.2999E-01)( 0.2096E+02, 0.5262E+00)( -0.3217E-01, -0.1587E-02)( 0.2567E+02, 0.7453E+00)( ( -0.1000E+00, 0.3980E-02)( 0.9738E+00, 0.4511E+01)( 0.3225E+01, 0.1559E+01)( 0.2905E+02, 0.3876E+02)( 0.1685E+00, -0.1406E+00)( 0.3342E+02, 0.4469E+02)( ( 0.0000E+00, 0.3980E-02)( -0.1086E+00, 0.1057E+01)( 0.1422E+01, 0.1813E+01)( -0.1490E+01, 0.3851E+02)( 0.2126E-01, -0.9622E-02)( -0.1555E+00, 0.4137E+02)( ( 0.1000E+00, 0.3980E-02)( 0.1030E+01, 0.1043E+01)( 0.2060E+01, 0.7069E+00)( -0.3734E+02, 0.6754E+01)( 0.3693E-02, -0.7721E-03)( -0.3424E+02, 0.8503E+01)( ( 0.2000E+00, 0.3980E-02)( 0.7286E+00, 0.4772E+00)( 0.2494E+01, 0.4966E+00)( -0.1236E+02, 0.8271E+00)( -0.3506E-02, -0.9516E-03)( -0.9143E+01, 0.1800E+01)( ( 0.3000E+00, 0.3980E-02)( 0.2868E+00, 0.1074E+01)( 0.2501E+01, 0.1798E+01)( -0.7340E+01, 0.1106E+01)( -0.5300E-02, -0.5558E-02)( -0.4558E+01, 0.3973E+01)( ( 0.4000E+00, 0.3980E-02)( 0.2382E-01, 0.6957E+00)( 0.1645E+01, 0.1416E+01)( -0.4872E+01, 0.7487E+00)( -0.8863E-02, -0.5364E-02)( -0.3212E+01, 0.2855E+01)( ( 0.5000E+00, 0.3980E-02)( 0.3292E+00, 0.3069E+00)( 0.1170E+01, 0.1337E+01)( -0.3080E+01, 0.4102E+00)( -0.1995E-01, -0.5116E-02)( -0.1601E+01, 0.2049E+01)( ( 0.6000E+00, 0.3980E-02)( 0.8178E+00, 0.1116E+01)( 0.2607E+01, 0.1944E+01)( -0.1505E+01, 0.1059E+01)( -0.2837E-01, -0.4518E-01)( 0.1891E+01, 0.4073E+01)( ( 0.7000E+00, 0.3980E-02)( 0.4474E+00, 0.1315E+01)( 0.1947E+01, 0.2376E+01)( -0.1079E+01, 0.1392E+01)( 0.1498E-02, -0.6873E-01)( 0.1317E+01, 0.5015E+01)( ( 0.8000E+00, 0.3980E-02)( 0.6333E+00, 0.7479E+00)( 0.9800E+00, 0.1156E+01)( -0.8448E+00, 0.7689E+00)( 0.7453E-01, -0.3791E-01)( 0.8431E+00, 0.2635E+01)( ( 0.9000E+00, 0.3980E-02)( -0.3518E+00, 0.1724E+01)( 0.1675E+01, 0.1549E+01)( -0.5014E+00, 0.1179E+01)( 0.2758E-01, 0.1673E-01)( 0.8498E+00, 0.4469E+01)( ( 0.1000E+01, 0.3980E-02)( 0.9889E-01, 0.9832E+00)( 0.2878E+01, 0.1718E+01)( 0.6765E+00, 0.9557E+00)( 0.5889E-01, 0.1578E-01)( 0.3712E+01, 0.3673E+01)( #Ag47 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kk # I1 : 2 # ISPIN : 1 IELAST : 21 # E1,E2 : -1.00000 1.00000 EFERMI : 0.35924 EFCTR 1.000000 # FERMI : 0.35924 # TK = 200.0 Kelvin = 3.980 mRyd # ALAT : 7.86927 # INTERV X,Y,Z : 10 10 10 # NACLS : 79 ( -0.1000E+01, 0.3980E-02)( 0.5778E+00, 0.1522E-02)( 0.9316E+00, 0.3147E-02)( 0.5099E+01, 0.1419E-01)( -0.3682E-02, -0.1444E-04)( 0.6605E+01, 0.1885E-01)( ( -0.9000E+00, 0.3980E-02)( 0.6194E+00, 0.1797E-02)( 0.1013E+01, 0.3381E-02)( 0.5493E+01, 0.1735E-01)( -0.4090E-02, -0.1814E-04)( 0.7122E+01, 0.2251E-01)( ( -0.8000E+00, 0.3980E-02)( 0.6690E+00, 0.2179E-02)( 0.1102E+01, 0.3706E-02)( 0.5981E+01, 0.2179E-01)( -0.4609E-02, -0.2347E-04)( 0.7748E+01, 0.2765E-01)( ( -0.7000E+00, 0.3980E-02)( 0.7303E+00, 0.2736E-02)( 0.1201E+01, 0.4166E-02)( 0.6605E+01, 0.2831E-01)( -0.5295E-02, -0.3162E-04)( 0.8531E+01, 0.3518E-01)( ( -0.6000E+00, 0.3980E-02)( 0.8091E+00, 0.3610E-02)( 0.1313E+01, 0.4841E-02)( 0.7434E+01, 0.3852E-01)( -0.6244E-02, -0.4509E-04)( 0.9550E+01, 0.4693E-01)( ( -0.5000E+00, 0.3980E-02)( 0.9170E+00, 0.5132E-02)( 0.1447E+01, 0.5900E-02)( 0.8599E+01, 0.5596E-01)( -0.7656E-02, -0.7014E-04)( 0.1096E+02, 0.6692E-01)( ( -0.4000E+00, 0.3980E-02)( 0.1080E+01, 0.8278E-02)( 0.1616E+01, 0.7763E-02)( 0.1038E+02, 0.8993E-01)( -0.1002E-01, -0.1262E-03)( 0.1307E+02, 0.1058E+00)( ( -0.3000E+00, 0.3980E-02)( 0.1378E+01, 0.1741E-01)( 0.1855E+01, 0.1187E-01)( 0.1350E+02, 0.1730E+00)( -0.1490E-01, -0.3015E-03)( 0.1672E+02, 0.2020E+00)( ( -0.2000E+00, 0.3980E-02)( 0.2448E+01, 0.1908E+00)( 0.2301E+01, 0.2999E-01)( 0.2096E+02, 0.5262E+00)( -0.3217E-01, -0.1587E-02)( 0.2567E+02, 0.7453E+00)( ( -0.1000E+00, 0.3980E-02)( 0.9738E+00, 0.4511E+01)( 0.3225E+01, 0.1559E+01)( 0.2905E+02, 0.3876E+02)( 0.1685E+00, -0.1406E+00)( 0.3342E+02, 0.4469E+02)( ( 0.0000E+00, 0.3980E-02)( -0.1086E+00, 0.1057E+01)( 0.1422E+01, 0.1813E+01)( -0.1490E+01, 0.3851E+02)( 0.2126E-01, -0.9622E-02)( -0.1555E+00, 0.4137E+02)( ( 0.1000E+00, 0.3980E-02)( 0.1030E+01, 0.1043E+01)( 0.2060E+01, 0.7069E+00)( -0.3734E+02, 0.6754E+01)( 0.3693E-02, -0.7721E-03)( -0.3424E+02, 0.8503E+01)( ( 0.2000E+00, 0.3980E-02)( 0.7286E+00, 0.4772E+00)( 0.2494E+01, 0.4966E+00)( -0.1236E+02, 0.8271E+00)( -0.3506E-02, -0.9516E-03)( -0.9143E+01, 0.1800E+01)( ( 0.3000E+00, 0.3980E-02)( 0.2868E+00, 0.1074E+01)( 0.2501E+01, 0.1798E+01)( -0.7340E+01, 0.1106E+01)( -0.5300E-02, -0.5558E-02)( -0.4558E+01, 0.3973E+01)( ( 0.4000E+00, 0.3980E-02)( 0.2382E-01, 0.6957E+00)( 0.1645E+01, 0.1416E+01)( -0.4872E+01, 0.7487E+00)( -0.8863E-02, -0.5364E-02)( -0.3212E+01, 0.2855E+01)( ( 0.5000E+00, 0.3980E-02)( 0.3292E+00, 0.3069E+00)( 0.1170E+01, 0.1337E+01)( -0.3080E+01, 0.4102E+00)( -0.1995E-01, -0.5116E-02)( -0.1601E+01, 0.2049E+01)( ( 0.6000E+00, 0.3980E-02)( 0.8178E+00, 0.1116E+01)( 0.2607E+01, 0.1944E+01)( -0.1505E+01, 0.1059E+01)( -0.2837E-01, -0.4518E-01)( 0.1891E+01, 0.4073E+01)( ( 0.7000E+00, 0.3980E-02)( 0.4474E+00, 0.1315E+01)( 0.1947E+01, 0.2376E+01)( -0.1079E+01, 0.1392E+01)( 0.1498E-02, -0.6873E-01)( 0.1317E+01, 0.5015E+01)( ( 0.8000E+00, 0.3980E-02)( 0.6333E+00, 0.7479E+00)( 0.9800E+00, 0.1156E+01)( -0.8448E+00, 0.7689E+00)( 0.7453E-01, -0.3791E-01)( 0.8431E+00, 0.2635E+01)( ( 0.9000E+00, 0.3980E-02)( -0.3518E+00, 0.1724E+01)( 0.1675E+01, 0.1549E+01)( -0.5014E+00, 0.1179E+01)( 0.2758E-01, 0.1673E-01)( 0.8498E+00, 0.4469E+01)( ( 0.1000E+01, 0.3980E-02)( 0.9889E-01, 0.9832E+00)( 0.2878E+01, 0.1718E+01)( 0.6765E+00, 0.9557E+00)( 0.5889E-01, 0.1578E-01)( 0.3712E+01, 0.3673E+01)( #Ag47 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kk # I1 : 3 # ISPIN : 1 IELAST : 21 # E1,E2 : -1.00000 1.00000 EFERMI : 0.35924 EFCTR 1.000000 # FERMI : 0.35924 # TK = 200.0 Kelvin = 3.980 mRyd # ALAT : 7.86927 # INTERV X,Y,Z : 10 10 10 # NACLS : 79 ( -0.1000E+01, 0.3980E-02)( 0.5778E+00, 0.1522E-02)( 0.9316E+00, 0.3147E-02)( 0.5099E+01, 0.1419E-01)( -0.3682E-02, -0.1444E-04)( 0.6605E+01, 0.1885E-01)( ( -0.9000E+00, 0.3980E-02)( 0.6194E+00, 0.1797E-02)( 0.1013E+01, 0.3381E-02)( 0.5493E+01, 0.1735E-01)( -0.4090E-02, -0.1814E-04)( 0.7122E+01, 0.2251E-01)( ( -0.8000E+00, 0.3980E-02)( 0.6690E+00, 0.2179E-02)( 0.1102E+01, 0.3706E-02)( 0.5981E+01, 0.2179E-01)( -0.4609E-02, -0.2347E-04)( 0.7748E+01, 0.2765E-01)( ( -0.7000E+00, 0.3980E-02)( 0.7303E+00, 0.2736E-02)( 0.1201E+01, 0.4166E-02)( 0.6605E+01, 0.2831E-01)( -0.5295E-02, -0.3162E-04)( 0.8531E+01, 0.3518E-01)( ( -0.6000E+00, 0.3980E-02)( 0.8091E+00, 0.3610E-02)( 0.1313E+01, 0.4841E-02)( 0.7434E+01, 0.3852E-01)( -0.6244E-02, -0.4509E-04)( 0.9550E+01, 0.4693E-01)( ( -0.5000E+00, 0.3980E-02)( 0.9170E+00, 0.5132E-02)( 0.1447E+01, 0.5900E-02)( 0.8599E+01, 0.5596E-01)( -0.7656E-02, -0.7014E-04)( 0.1096E+02, 0.6692E-01)( ( -0.4000E+00, 0.3980E-02)( 0.1080E+01, 0.8278E-02)( 0.1616E+01, 0.7763E-02)( 0.1038E+02, 0.8993E-01)( -0.1002E-01, -0.1262E-03)( 0.1307E+02, 0.1058E+00)( ( -0.3000E+00, 0.3980E-02)( 0.1378E+01, 0.1741E-01)( 0.1855E+01, 0.1187E-01)( 0.1350E+02, 0.1730E+00)( -0.1490E-01, -0.3015E-03)( 0.1672E+02, 0.2020E+00)( ( -0.2000E+00, 0.3980E-02)( 0.2448E+01, 0.1908E+00)( 0.2301E+01, 0.2999E-01)( 0.2096E+02, 0.5262E+00)( -0.3217E-01, -0.1587E-02)( 0.2567E+02, 0.7453E+00)( ( -0.1000E+00, 0.3980E-02)( 0.9738E+00, 0.4511E+01)( 0.3225E+01, 0.1559E+01)( 0.2905E+02, 0.3876E+02)( 0.1685E+00, -0.1406E+00)( 0.3342E+02, 0.4469E+02)( ( 0.0000E+00, 0.3980E-02)( -0.1086E+00, 0.1057E+01)( 0.1422E+01, 0.1813E+01)( -0.1490E+01, 0.3851E+02)( 0.2126E-01, -0.9622E-02)( -0.1555E+00, 0.4137E+02)( ( 0.1000E+00, 0.3980E-02)( 0.1030E+01, 0.1043E+01)( 0.2060E+01, 0.7069E+00)( -0.3734E+02, 0.6754E+01)( 0.3693E-02, -0.7721E-03)( -0.3424E+02, 0.8503E+01)( ( 0.2000E+00, 0.3980E-02)( 0.7286E+00, 0.4772E+00)( 0.2494E+01, 0.4966E+00)( -0.1236E+02, 0.8271E+00)( -0.3506E-02, -0.9516E-03)( -0.9143E+01, 0.1800E+01)( ( 0.3000E+00, 0.3980E-02)( 0.2868E+00, 0.1074E+01)( 0.2501E+01, 0.1798E+01)( -0.7340E+01, 0.1106E+01)( -0.5300E-02, -0.5558E-02)( -0.4558E+01, 0.3973E+01)( ( 0.4000E+00, 0.3980E-02)( 0.2382E-01, 0.6957E+00)( 0.1645E+01, 0.1416E+01)( -0.4872E+01, 0.7487E+00)( -0.8863E-02, -0.5364E-02)( -0.3212E+01, 0.2855E+01)( ( 0.5000E+00, 0.3980E-02)( 0.3292E+00, 0.3069E+00)( 0.1170E+01, 0.1337E+01)( -0.3080E+01, 0.4102E+00)( -0.1995E-01, -0.5116E-02)( -0.1601E+01, 0.2049E+01)( ( 0.6000E+00, 0.3980E-02)( 0.8178E+00, 0.1116E+01)( 0.2607E+01, 0.1944E+01)( -0.1505E+01, 0.1059E+01)( -0.2837E-01, -0.4518E-01)( 0.1891E+01, 0.4073E+01)( ( 0.7000E+00, 0.3980E-02)( 0.4474E+00, 0.1315E+01)( 0.1947E+01, 0.2376E+01)( -0.1079E+01, 0.1392E+01)( 0.1498E-02, -0.6873E-01)( 0.1317E+01, 0.5015E+01)( ( 0.8000E+00, 0.3980E-02)( 0.6333E+00, 0.7479E+00)( 0.9800E+00, 0.1156E+01)( -0.8448E+00, 0.7689E+00)( 0.7453E-01, -0.3791E-01)( 0.8431E+00, 0.2635E+01)( ( 0.9000E+00, 0.3980E-02)( -0.3518E+00, 0.1724E+01)( 0.1675E+01, 0.1549E+01)( -0.5014E+00, 0.1179E+01)( 0.2758E-01, 0.1673E-01)( 0.8498E+00, 0.4469E+01)( ( 0.1000E+01, 0.3980E-02)( 0.9889E-01, 0.9832E+00)( 0.2878E+01, 0.1718E+01)( 0.6765E+00, 0.9557E+00)( 0.5889E-01, 0.1578E-01)( 0.3712E+01, 0.3673E+01)( #Ag47 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kk # I1 : 4 # ISPIN : 1 IELAST : 21 # E1,E2 : -1.00000 1.00000 EFERMI : 0.35924 EFCTR 1.000000 # FERMI : 0.35924 # TK = 200.0 Kelvin = 3.980 mRyd # ALAT : 7.86927 # INTERV X,Y,Z : 10 10 10 # NACLS : 79 ( -0.1000E+01, 0.3980E-02)( 0.5778E+00, 0.1522E-02)( 0.9316E+00, 0.3147E-02)( 0.5099E+01, 0.1419E-01)( -0.3682E-02, -0.1444E-04)( 0.6605E+01, 0.1885E-01)( ( -0.9000E+00, 0.3980E-02)( 0.6194E+00, 0.1797E-02)( 0.1013E+01, 0.3381E-02)( 0.5493E+01, 0.1735E-01)( -0.4090E-02, -0.1814E-04)( 0.7122E+01, 0.2251E-01)( ( -0.8000E+00, 0.3980E-02)( 0.6690E+00, 0.2179E-02)( 0.1102E+01, 0.3706E-02)( 0.5981E+01, 0.2179E-01)( -0.4609E-02, -0.2347E-04)( 0.7748E+01, 0.2765E-01)( ( -0.7000E+00, 0.3980E-02)( 0.7303E+00, 0.2736E-02)( 0.1201E+01, 0.4166E-02)( 0.6605E+01, 0.2831E-01)( -0.5295E-02, -0.3162E-04)( 0.8531E+01, 0.3518E-01)( ( -0.6000E+00, 0.3980E-02)( 0.8091E+00, 0.3610E-02)( 0.1313E+01, 0.4841E-02)( 0.7434E+01, 0.3852E-01)( -0.6244E-02, -0.4509E-04)( 0.9550E+01, 0.4693E-01)( ( -0.5000E+00, 0.3980E-02)( 0.9170E+00, 0.5132E-02)( 0.1447E+01, 0.5900E-02)( 0.8599E+01, 0.5596E-01)( -0.7656E-02, -0.7014E-04)( 0.1096E+02, 0.6692E-01)( ( -0.4000E+00, 0.3980E-02)( 0.1080E+01, 0.8278E-02)( 0.1616E+01, 0.7763E-02)( 0.1038E+02, 0.8993E-01)( -0.1002E-01, -0.1262E-03)( 0.1307E+02, 0.1058E+00)( ( -0.3000E+00, 0.3980E-02)( 0.1378E+01, 0.1741E-01)( 0.1855E+01, 0.1187E-01)( 0.1350E+02, 0.1730E+00)( -0.1490E-01, -0.3015E-03)( 0.1672E+02, 0.2020E+00)( ( -0.2000E+00, 0.3980E-02)( 0.2448E+01, 0.1908E+00)( 0.2301E+01, 0.2999E-01)( 0.2096E+02, 0.5262E+00)( -0.3217E-01, -0.1587E-02)( 0.2567E+02, 0.7453E+00)( ( -0.1000E+00, 0.3980E-02)( 0.9738E+00, 0.4511E+01)( 0.3225E+01, 0.1559E+01)( 0.2905E+02, 0.3876E+02)( 0.1685E+00, -0.1406E+00)( 0.3342E+02, 0.4469E+02)( ( 0.0000E+00, 0.3980E-02)( -0.1086E+00, 0.1057E+01)( 0.1422E+01, 0.1813E+01)( -0.1490E+01, 0.3851E+02)( 0.2126E-01, -0.9622E-02)( -0.1555E+00, 0.4137E+02)( ( 0.1000E+00, 0.3980E-02)( 0.1030E+01, 0.1043E+01)( 0.2060E+01, 0.7069E+00)( -0.3734E+02, 0.6754E+01)( 0.3693E-02, -0.7721E-03)( -0.3424E+02, 0.8503E+01)( ( 0.2000E+00, 0.3980E-02)( 0.7286E+00, 0.4772E+00)( 0.2494E+01, 0.4966E+00)( -0.1236E+02, 0.8271E+00)( -0.3506E-02, -0.9516E-03)( -0.9143E+01, 0.1800E+01)( ( 0.3000E+00, 0.3980E-02)( 0.2868E+00, 0.1074E+01)( 0.2501E+01, 0.1798E+01)( -0.7340E+01, 0.1106E+01)( -0.5300E-02, -0.5558E-02)( -0.4558E+01, 0.3973E+01)( ( 0.4000E+00, 0.3980E-02)( 0.2382E-01, 0.6957E+00)( 0.1645E+01, 0.1416E+01)( -0.4872E+01, 0.7487E+00)( -0.8863E-02, -0.5364E-02)( -0.3212E+01, 0.2855E+01)( ( 0.5000E+00, 0.3980E-02)( 0.3292E+00, 0.3069E+00)( 0.1170E+01, 0.1337E+01)( -0.3080E+01, 0.4102E+00)( -0.1995E-01, -0.5116E-02)( -0.1601E+01, 0.2049E+01)( ( 0.6000E+00, 0.3980E-02)( 0.8178E+00, 0.1116E+01)( 0.2607E+01, 0.1944E+01)( -0.1505E+01, 0.1059E+01)( -0.2837E-01, -0.4518E-01)( 0.1891E+01, 0.4073E+01)( ( 0.7000E+00, 0.3980E-02)( 0.4474E+00, 0.1315E+01)( 0.1947E+01, 0.2376E+01)( -0.1079E+01, 0.1392E+01)( 0.1498E-02, -0.6873E-01)( 0.1317E+01, 0.5015E+01)( ( 0.8000E+00, 0.3980E-02)( 0.6333E+00, 0.7479E+00)( 0.9800E+00, 0.1156E+01)( -0.8448E+00, 0.7689E+00)( 0.7453E-01, -0.3791E-01)( 0.8431E+00, 0.2635E+01)( ( 0.9000E+00, 0.3980E-02)( -0.3518E+00, 0.1724E+01)( 0.1675E+01, 0.1549E+01)( -0.5014E+00, 0.1179E+01)( 0.2758E-01, 0.1673E-01)( 0.8498E+00, 0.4469E+01)( ( 0.1000E+01, 0.3980E-02)( 0.9889E-01, 0.9832E+00)( 0.2878E+01, 0.1718E+01)( 0.6765E+00, 0.9557E+00)( 0.5889E-01, 0.1578E-01)( 0.3712E+01, 0.3673E+01)( PK!@38masci_tools/tests/files/kkr/kkr_run_dos_output/inputcardALATBASIS= 7.869273 BRAVAIS 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000 NAEZ= 4 0.000000 0.000000 0.000000 0.000000 0.500000 0.500000 0.500000 0.000000 0.500000 0.500000 0.500000 0.000000 CARTESIAN= True 1 1 1 1 47.000000 47.000000 47.000000 47.000000 NSPIN= 1 LMAX= 2 BZDIVIDE= 10 10 10 EMIN= -1.000000 EMAX= 1.000000 TEMPR= 200.000000 NPT1= 0 NPT2= 21 NPT3= 0 NPOL= 0 RCLUSTZ= 1.700000 RMAX= 7.000000 GMAX= 65.000000 PK!oss6masci_tools/tests/files/kkr/kkr_run_dos_output/out_kkr !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!! Most output written to output.myrank.txt files !!! !!! please check these files as well !!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ******************************************************************************* Screened Korringa-Kohn-Rostoker Electronic Structure Code for Bulk and Interfaces Juelich-Munich 2001 - 2016 Code version: v2.2-22-g4f8f5ff Compile options: openmp-mac -O2 -r8 -module ./OBJ -sox -traceback -mkl -Wl,-stack_size,0x40000000,-stack_addr,0xf0000000 serial number for files:kkrjm_v2.2-22-g4f8f5ff_openmp-mac_20171214102522 ******************************************************************************* Number of OpenMP threads used: 1 ******************************************************************************* ++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++ SCF ITERATIONS START +++ ++++++++++++++++++++++++++++++++++++++++++++++++++++++ started on 2017/12/14 at 10:25:22 Ne TOT 12.63761960 TOT 12.63761960 TOT 12.63761960 TOT 12.63761960 ITERATION 1 charge neutrality in unit cell = -137.449522 new E FERMI 1.0500000000 DOS(E_F) = 3.672746 ITERATION 1 average rms-error : v+ + v- = 1.2977D+01 TOTAL ENERGY in ryd. : -28679.93406508 ++++++ NUMBER OF SCF STEPS EXHAUSTED ++++++ ******************************************************************************* Iteration finished on 2017/12/14 at 10:25:27 PK! 9 P P <masci_tools/tests/files/kkr/kkr_run_dos_output/out_potentialAg47 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kkrjm_v2.2-22-g4f8f5ff_openmp-mac_20171214102522 2.75438607 7.86927300 2.75438607 47.00000 3.93464 1.050000000000000 23.818184622023043 484 0.25000000D-01 0.45891809D-03 8 1 0 -1.86696096949D+03 0 -2.75834896696D+02 0 -5.03208905158D+01 0 -6.53167059684D+00 1 -2.48123129652D+02 1 -4.11320027768D+01 1 -3.83243200276D+00 2 -2.65129924959D+01 484 199 25 1 4.4466273541594D+02 4.4472372402344D+02 4.4478610778285D+02 4.4483580614500D+02 4.4488075842278D+02 4.4492353303419D+02 4.4496520815513D+02 4.4500635130252D+02 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2.4689795082112D-01 2.3457825793358D-01 2.2265394994393D-01 2.1111950768719D-01 1.9996924137361D-01 1.8919732105461D-01 1.7879780341582D-01 1.6876465539724D-01 1.5909177504605D-01 1.4977300995970D-01 1.4080217361062D-01 1.3217305981357D-01 1.2387945554918D-01 1.1591515233832D-01 1.0827395632625D-01 1.0094969722410D-01 9.3936236228072D-02 8.7227473029736D-02 8.0817352009750D-02 7.4699867703245D-02 6.8869069608789D-02 6.3319066410110D-02 5.8044029667192D-02 5.3038197031643D-02 4.8295875031301D-02 4.3811441467922D-02 3.9579347464049D-02 3.5594119194340D-02 3.1850359330495D-02 2.8342748228391D-02 2.5066044881128D-02 2.2015087661266D-02 1.9184794871664D-02 1.6570165123986D-02 1.4166277560841D-02 1.1968291937185D-02 9.9714485742529D-03 8.1710681988659D-03 6.5625516791202D-03 5.1413796670958D-03 3.9031121577671D-03 2.8433879729037D-03 1.9579241776521D-03 1.2425154370964D-03 6.9303331922070D-04 3.0542555038346D-04 7.5715228639420D-05 1.2361819889685D-14 25 2.5575097317739D-05 2.5912755840801D-05 2.6232264320348D-05 2.6579722458609D-05 2.7002379164091D-05 2.7542273140052D-05 2.8231357935964D-05 2.9088323683714D-05 3.0117776255104D-05 3.1311191567684D-05 3.2649319115542D-05 3.4105097982846D-05 3.5646732580850D-05 3.7240366692063D-05 3.8852342181749D-05 4.0450869664709D-05 4.2007278927442D-05 4.3496833158731D-05 4.4899287481987D-05 4.6199191975499D-05 4.7386074015340D-05 4.8454486501269D-05 4.9404008017353D-05 5.0239176072325D-05 5.0969404052236D-05 5.1608866833580D-05 5.2176383697653D-05 5.2695291481428D-05 5.3193321220899D-05 5.3702482377937D-05 5.4258954434360D-05 5.4903002125738D-05 5.5678901485394D-05 5.6634906036927D-05 5.7823226272331D-05 5.9300065977173D-05 6.1125675060857D-05 6.3364475621600D-05 6.6085207577053D-05 6.9361166393102D-05 7.3270462908275D-05 7.7896397408418D-05 8.3327858941643D-05 8.9659865929946D-05 9.6994136197566D-05 1.0543983157095D-04 1.1511433786600D-04 1.2614425974074D-04 1.3866645894663D-04 1.5282935590267D-04 1.6879428523135D-04 1.8673717300665D-04 2.0685028114317D-04 2.2934434723481D-04 2.5445080897448D-04 2.8242451850770D-04 3.1354656815187D-04 3.4812772703102D-04 3.8651202800664D-04 4.2908111748422D-04 4.7625880240255D-04 5.2851654895809D-04 5.8637919303859D-04 6.5043186189487D-04 7.2132708874120D-04 7.2170578166254D-04 7.2505475649810D-04 7.2841525622922D-04 7.3178730770175D-04 7.3517093784228D-04 7.3856617360566D-04 7.4197304200144D-04 7.4539157011989D-04 7.4882178507992D-04 7.5226371405488D-04 7.5226371405488D-04 2.6406259243923D-02 5.1037795001920D-02 7.4678031933641D-02 9.7357184605462D-02 1.1910455159357D-01 1.3994854467539D-01 1.5991671719740D-01 1.7903579133046D-01 1.9733168455083D-01 2.1482953508845D-01 2.3155372664867D-01 2.4752791217544D-01 2.6277503693384D-01 2.7731736070342D-01 2.9117647933400D-01 3.0437334547718D-01 3.1692828872090D-01 3.2886103496009D-01 3.4019072520843D-01 3.5093593370220D-01 3.6111468548156D-01 3.7074447331522D-01 3.7984227413643D-01 3.8842456486995D-01 3.9650733780179D-01 4.0410611538461D-01 4.1123596461535D-01 4.1791151089017D-01 4.2414695145883D-01 4.2995606839410D-01 4.3535224118643D-01 4.4034845888819D-01 4.4495733190745D-01 4.4919110338358D-01 4.5306166023461D-01 4.5658054381651D-01 4.5975896027494D-01 4.6260779053646D-01 4.6513760001174D-01 4.6735864796373D-01 4.6928089660594D-01 4.7091401988912D-01 4.7226741203527D-01 4.7335019578152D-01 4.7417123038737D-01 4.7473911937174D-01 4.7473911937174D-01 4.7288821033117D-01 4.6916401503820D-01 4.6426244827371D-01 4.5845416315195D-01 4.5190551831536D-01 4.4473456045351D-01 4.3703166551906D-01 4.2886934225122D-01 4.2030764441210D-01 4.1139744373169D-01 4.0218257564911D-01 3.9270130008122D-01 3.8298736159771D-01 3.7307076168307D-01 3.6297836049988D-01 3.5273433317257D-01 3.4236054565517D-01 3.3187684629046D-01 3.2130131756264D-01 3.1065047350365D-01 2.9993943747733D-01 2.8918208189726D-01 2.7839115904802D-01 2.7839115904802D-01 2.6588856388210D-01 2.5374310646941D-01 2.4195177967605D-01 2.3051117593924D-01 2.1941754670947D-01 2.0866685362023D-01 1.9825481275936D-01 1.8817693312722D-01 1.7842855017801D-01 1.6900485516174D-01 1.5990092087253D-01 1.5111172429300D-01 1.4263216655677D-01 1.3445709057248D-01 1.2658129661093D-01 1.1899955610204D-01 1.1170662386192D-01 1.0469724893085D-01 9.7966184186238D-02 9.1508194865420D-02 8.5318066122495D-02 7.9390609721337D-02 7.3720669960297D-02 6.8303128906932D-02 6.3132911017051D-02 5.8204987199063D-02 5.3514378381938D-02 4.9056158634813D-02 4.4825457884422D-02 4.0817464268540D-02 3.7027426162402D-02 3.3450653908618D-02 3.0082521280410D-02 2.6918466702799D-02 2.3953994255924D-02 2.1184674480499D-02 1.8606145005141D-02 1.6214111011885D-02 1.4004345556093D-02 1.1972689754214D-02 1.0115052852544D-02 8.4274121883363D-03 6.9058130539478D-03 5.5463684734834D-03 4.3452589008202D-03 3.2987318468187D-03 2.4031014431401D-03 1.6547479491784D-03 1.0501172082251D-03 5.8572005840634D-04 2.5813170341034D-04 6.3991047631893D-05 8.3303153711616D-15 1 PK!8sekkAmasci_tools/tests/files/kkr/kkr_run_dos_output/out_timing.000.txt# serial: kkrjm_v2.2-22-g4f8f5ff_openmp-mac_20171214110003 main0 0.136000000000000 main1a - tbref 0.980900000000000 main1a 1.43020000000000 main1b - calctref13 0.151100000000000 main1b_inversion 0.337299999999983 main1b - kloopz 3.52780000000000 main1b 3.53700000000000 main1c - rhoval 0.698500000000000 main1c - serial part 5.400000000000000E-003 main1c 0.716500000000000 main2 0.229100000000000 Time in Iteration 5.91280000000000 PK!w&;;;masci_tools/tests/files/kkr/kkr_run_dos_output/output.0.txt# serial: kkrjm_v2.2-22-g4f8f5ff_openmp-mac_20171214102522 ******************************************************************************* Screened Korringa-Kohn-Rostoker Electronic Structure Code for Bulk and Interfaces Juelich-Munich 2001 - 2016 Code version: v2.2-22-g4f8f5ff Compile options: openmp-mac -O2 -r8 -module ./OBJ -sox -traceback -mkl -Wl,-stack_size,0x40000000,-stack_addr,0xf0000000 serial number for files: kkrjm_v2.2-22-g4f8f5ff_openmp-mac_20171214102522 ******************************************************************************* Number of OpenMP threads used: 1 ******************************************************************************* 3D-calculation, adding run-option "full inv" for full inversion. ABASIS BBASIS CBASIS 1.00000000 1.00000000 1.00000000 --------------+--------------+--------------+---------------------------------- ALAT = 7.86927300 NSPIN 1 ---+--------------------------------------------------------------------------- Cell information : INIPOL 0 0 0 0 ---+---+---+---+---+---+---+---+---+---+--------------------------------------- ---+--------------------------------------------------------------------------- INTERVX INTERVY INTERVZ 10 10 10 ---------+---------+---------+------------------------------------------------- Parameters used for the cluster calculation Clusters inside spheres with radius R = 1.70000000000000 ---+--------------------------------------------------------------------------- RBASIS SITE BASIS VECTORS THETA PHI CPA OCC KAOEZ ---+--------------+--------------+--------------+------------------------------ 1 0.00000000 0.00000000 0.00000000 0.0 0.0 0 1 1 2 0.00000000 0.50000000 0.50000000 0.0 0.0 0 1 2 3 0.50000000 0.00000000 0.50000000 0.0 0.0 0 1 3 4 0.50000000 0.50000000 0.00000000 0.0 0.0 0 1 4 ATOMINFOC or ATOMINFO: NATYP 4 Z lmx KFG cls pot ntc MTFAC irns SITE CONC ---+--------------------------------------------------------------------------- 47. 0 0000 1 0 1 0.0000 -1 1 1.00000 47. 0 0000 1 0 1 0.0000 -1 2 1.00000 47. 0 0000 1 0 1 0.0000 -1 3 1.00000 47. 0 0000 1 0 1 0.0000 -1 4 1.00000 ---+---+-------+---+---+---+-------+---+--------------------------------------- ---+--------------------------------------------------------------------------- NPOL=0, setting NSTEPS to 1 NSTEPS 1 ---+--------------------------------------------------------------------------- NPOL=0, setting IMIX= 0 NPOL=0, setting STRMIX= 0. I12=" " I13="potential " I40=" " I19="shapefun " I25="scoef " lmax 2 ---+--------------------------------------------------------------------------- EMIN EMAX TK -1.000000 1.000000 200.000000 -----------+-----------+-----------+------------------------------------------- NPOL NPNT1 NPNT2 NPNT3 0 0 21 0 ------+------+------+------+--------------------------------------------------- ------+------+------+---------------------------------------------------------- IFILE IPE ISHIFT ESHIFT 13 1 0 0.000000 ------+------+------+-----------+---------------------------------------------- KSHAPE IRM INS ICST INSREF 2 900 1 2 0 ------+------+------+------+------+-------------------------------------------- KCOR KVREL KWS KHYP KHFIELD KXC 2 1 2 0 0 2 ------+------+------+------+------+------+------------------------------------- KTE KPRE KEFG KVMAD 1 1 0 0 ------+------+------+------+------+-------------------------------------------- IMIX IGF ICC 0 0 0 ------+------+------+------+--------------------------------------------------- ITDBRY 40 ------+------------------------------------------------------------------------ STRMIX FCM QBOUND 0.000000 20.000000 0.000000 -----------+-----------+-----------+------------------------------------------- BRYMIX 0.010000 -----------+------------------------------------------------------------------- external magnetic hfield : 0.0000 VCONST : 0.000000 mixing factor used : 0.000000 convergence quality required : 1.00D-07 make use of CPA algorithm : NO check of dimension-data consistency ----------------------------------- lmax : ( 2, 2) natyp : ( 4, 4) irm : ( 900, 900) nspin : ( 1, 2) full potential calculation - cut off of non spherical potential > representive atom no. 1 irns : -1 irnsd : 890 representive atom no. 2 irns : -1 irnsd : 890 representive atom no. 3 irns : -1 irnsd : 890 representive atom no. 4 irns : -1 irnsd : 890 non-spin polarized calculation s.r.a. calculation core relaxation nonsra exact cell treatment (shape correction) Vosko,Wilk,Nusair exchange-correlation potential non spherical input potential for cluster using 2-th. born approximation ******************************************************************************* IXIPOL 0 0 0 0 ---+---+---+---+---+---+---+---+---+---+--------------------------------------- NAEZ NEMB 4 0 -------+-------+-------+------------------------------------------------------- NCLS NREF NINEQ 1 0 4 -------+-------+-------+------------------------------------------------------- ---+---+---+---+---+---+---+---+---+---+--------------------------------------- -------+-------+-------+-------+-------+-------+-------+----------------------- ------------------------------------------------------------------------------- EXECUTION OPTIONS: full inv// // // // // // // ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- TEST OPTIONS: // // // // // // // // // // // // // // ------------------------------------------------------------------------------- < MEMWFSAVE >, use default: 0 < UNITMEMWFSAVE >, use default: 2 (MB) (max memory= MEMWFSAVE*1024**UNITMEMWFSAVE) ------------------------------------------------------------------------------- KMROT 0 -------+-------+-------+------------------------------------------------------- >>>>>>>>> RINPUT13 EXITS NOW <<<<<<<<<< =============================================================================== LATTIX99: bulk geometry mode =============================================================================== Lattice constants : ALAT = 7.86927300 2*PI/ALAT = 0.79844546 Direct lattice cell vectors : normalised (ALAT) a.u. -------------------------------- -------------------------------- a_1: 1.000000 0.000000 0.000000 7.869273 0.000000 0.000000 a_2: 0.000000 1.000000 0.000000 0.000000 7.869273 0.000000 a_3: 0.000000 0.000000 1.000000 0.000000 0.000000 7.869273 -------------------------------- -------------------------------- Unit cell volume : V = 1.00000000 (ALAT**3) = 487.30833110 (a.u.**3) WARNING : Unit cell volume inconsistent with the average WS-radius Unit cell volume = 487.30833110 NAEZ * WSRav^3 * 4*PI/3 = 0.00000000 difference = 487.30833110 Reciprocal lattice cell vectors : normalised (2*PI/ALAT) 1/a.u. -------------------------------- -------------------------------- b_1: 1.000000 0.000000 0.000000 0.798445 0.000000 0.000000 b_2: 0.000000 1.000000 0.000000 0.000000 0.798445 0.000000 b_3: 0.000000 0.000000 1.000000 0.000000 0.000000 0.798445 -------------------------------- -------------------------------- < RRGEN > : generation of real space mesh RR(NR) Radius R : 9.232061 (ALAT units) R**2 : 85.230947 (ALAT**2 units) mesh divisions : 9 9 9 vectors created : 3287 =============================================================================== SCALEVEC: scale site coordinates bring all to CARTESIAN system =============================================================================== Site coordinates will not be scaled CARTESIAN coordinates ---> No transformation required --------------------------------------------------- Positions of (ALL) generated sites in CARTESIAN coordinates (ALAT units) --------------------------------------------------- IQ x y z IT --------------------------------------------------- 1 0.000000 0.000000 0.000000 1 2 0.000000 0.500000 0.500000 2 3 0.500000 0.000000 0.500000 3 4 0.500000 0.500000 0.000000 4 --------------------------------------------------- >>> CLSGEN_TB: generation of cluster coordinates RCUT = 1.70000000000000 RCUTXY = 1.70000000000000 Spherical Clusters are created clsgen_tb: cluster size of site: 1 : 79 clsgen_tb: Touching RMT of site: 1 : 0.353553390593274 clsgen_tb: cluster size of site: 2 : 79 clsgen_tb: Touching RMT of site: 2 : 0.353553390593274 clsgen_tb: cluster size of site: 3 : 79 clsgen_tb: Touching RMT of site: 3 : 0.353553390593274 clsgen_tb: cluster size of site: 4 : 79 clsgen_tb: Touching RMT of site: 4 : 0.353553390593274 Clusters from clsgen_tb: CLSGEN_TB: Atom 1 Refpot 1 Rmtref 2.7500000 Vref 8.0000000 TB-cluster 1 Sites 79 CLSGEN_TB: Atom 2 Refpot 1 Rmtref 2.7500000 Vref 8.0000000 TB-cluster 1 Sites 79 CLSGEN_TB: Atom 3 Refpot 1 Rmtref 2.7500000 Vref 8.0000000 TB-cluster 1 Sites 79 CLSGEN_TB: Atom 4 Refpot 1 Rmtref 2.7500000 Vref 8.0000000 TB-cluster 1 Sites 79 Coupling matrix: 1 1111 2 1111 3 1111 4 1111 Sub clsgen_tb exiting <<<<<<<<<<<<< Dimension and Input Data CHECK ncell : 1 4 nfun : 8 289 <#Ag47 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kkrjm_ <#Ag47 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kkrjm_ <#Ag47 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kkrjm_ <#Ag47 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kkrjm_ Doing calculation with potential: MD5 (potential) = 84589b05b8bb26e90fd6b64cfbdc60c9 Doing calculation with shapefun: MD5 (shapefun) = e1789cd4614ef0e0bddac347b4695445 =============================================================================== EPATHTB: generates a complex E contour =============================================================================== E min = -1.000000 (Ry) Fermi energy = 0.359241 (Ry) E max = 1.000000 (Ry) Temperature = 200.000000 (K ) -------------------------------------------------------------- Density-of-States calculation Number of energy points : 21 broadening = 3.980 ( mRy ) = 54.145 ( meV ) >>> SHAPE : IMAXSH( 165),NGSHD : 60000 =============================================================================== BZKINT0: finding symmetry, setting BZ integration =============================================================================== < FINDGROUP > : Finding symmetry operations ------------------------------------------------------------ 3D symmetries found for this lattice: 8 ------------------------------------------------------------ E C2x C2y C2z IE IC2x IC2y IC2z ------------------------------------------------------------ < BZKMESH > : creating k-mesh, write to file kpoints number of different k-meshes : 1 the direct lattice 8 symmetries will be used ----------------------------------- k-mesh NofKs N kx N ky N kz vol BZ ----------------------------------- 1 216 10 10 10 1.0000 ----------------------------------- : rotation matrices acting on t/G/tau --------------------------------------------------------- ISYM INV Euler angles Unitarity --------------------------------------------------------- 1 E 0 0.00000 0.00000 0.00000 T 2 C2x 0 180.00000 180.00000 0.00000 T 3 C2y 0 0.00000 180.00000 0.00000 T 4 C2z 0 180.00000 0.00000 0.00000 T 5 IE 1 0.00000 0.00000 0.00000 T 6 IC2x 1 180.00000 180.00000 0.00000 T 7 IC2y 1 0.00000 180.00000 0.00000 T 8 IC2z 1 180.00000 0.00000 0.00000 T --------------------------------------------------------- < GFSHELLS > : setting up indices of the GF blocks Different shells for GF calculation : 4 < GFMASK > : set KKR matrix inversion algorithm INVERSION algorithm used : FULL MATRIX =============================================================================== < KKR0 finished > =============================================================================== PK!nx`^=masci_tools/tests/files/kkr/kkr_run_dos_output/output.000.txt# serial: kkrjm_v2.2-22-g4f8f5ff_openmp-mac_20171214102522 atom: 1 CALCTMAT: IE= 1 ATOM: 1 energy: 1 (-1.00000000000000,3.979555316948575E-003) Born 0 2425.80889450028 Born 1 0.126017625833691 Born 2 2.520779163533567E-004 CALCTMAT: IE= 2 ATOM: 1 energy: 2 (-0.900000000000000,3.979555316948575E-003) Born 0 2283.97868849029 Born 1 0.119268917747402 Born 2 2.386819424910783E-004 CALCTMAT: IE= 3 ATOM: 1 energy: 3 (-0.800000000000000,3.979555316948575E-003) Born 0 2155.82231788502 Born 1 0.113070950726005 Born 2 2.264772932125336E-004 CALCTMAT: IE= 4 ATOM: 1 energy: 4 (-0.700000000000000,3.979555316948575E-003) Born 0 2042.68934402308 Born 1 0.107478329704897 Born 2 2.155663667379501E-004 CALCTMAT: IE= 5 ATOM: 1 energy: 5 (-0.600000000000000,3.979555316948575E-003) Born 0 1947.21131182979 Born 1 0.102596539054189 Born 2 2.061647667828374E-004 CALCTMAT: IE= 6 ATOM: 1 energy: 6 (-0.500000000000000,3.979555316948575E-003) Born 0 1874.58943700427 Born 1 9.863318058627454E-002 Born 2 1.987110706651081E-004 CALCTMAT: IE= 7 ATOM: 1 energy: 7 (-0.400000000000000,3.979555316948575E-003) Born 0 1835.86924775734 Born 1 9.602842637373198E-002 Born 2 1.941473435817220E-004 CALCTMAT: IE= 8 ATOM: 1 energy: 8 (-0.300000000000000,3.979555316948575E-003) Born 0 1858.00725017901 Born 1 9.585638360638726E-002 Born 2 1.947833840070000E-004 CALCTMAT: IE= 9 ATOM: 1 energy: 9 (-0.200000000000000,3.979555316948575E-003) Born 0 2025.80911265223 Born 1 0.101498262435960 Born 2 2.079014872107554E-004 CALCTMAT: IE= 10 ATOM: 1 energy: 10 (-0.100000000000000,3.979555316948575E-003) Born 0 2804.46833400015 Born 1 0.131516386512460 Born 2 2.735142066084393E-004 CALCTMAT: IE= 11 ATOM: 1 energy: 11 (0.000000000000000E+000,3.979555316948575E-003) Born 0 12163.5222968108 Born 1 0.470614361498885 Born 2 1.036967376701467E-003 CALCTMAT: IE= 12 ATOM: 1 energy: 12 (0.100000000000000,3.979555316948575E-003) Born 0 507.403079345476 Born 1 2.553083994385207E-003 Born 2 6.079285848954927E-006 CALCTMAT: IE= 13 ATOM: 1 energy: 13 (0.200000000000000,3.979555316948575E-003) Born 0 455.434476121754 Born 1 2.278523915438658E-002 Born 2 4.148657534527749E-005 CALCTMAT: IE= 14 ATOM: 1 energy: 14 (0.300000000000000,3.979555316948575E-003) Born 0 398.744844896372 Born 1 2.799027938879616E-002 Born 2 5.305162548177399E-005 CALCTMAT: IE= 15 ATOM: 1 energy: 15 (0.400000000000000,3.979555316948575E-003) Born 0 370.880305602144 Born 1 2.928195976460083E-002 Born 2 5.624971580097191E-005 CALCTMAT: IE= 16 ATOM: 1 energy: 16 (0.500000000000000,3.979555316948575E-003) Born 0 384.118885409325 Born 1 2.912883929984843E-002 Born 2 5.636202030465978E-005 CALCTMAT: IE= 17 ATOM: 1 energy: 17 (0.600000000000000,3.979555316948575E-003) Born 0 379.908648142724 Born 1 2.834009989651441E-002 Born 2 5.511107650795007E-005 CALCTMAT: IE= 18 ATOM: 1 energy: 18 (0.700000000000000,3.979555316948575E-003) Born 0 366.956953008854 Born 1 2.724629497592819E-002 Born 2 5.319805473843188E-005 CALCTMAT: IE= 19 ATOM: 1 energy: 19 (0.800000000000000,3.979555316948575E-003) Born 0 349.431909371316 Born 1 2.600188410153041E-002 Born 2 5.094975187681750E-005 CALCTMAT: IE= 20 ATOM: 1 energy: 20 (0.900000000000000,3.979555316948575E-003) Born 0 329.529131885345 Born 1 2.468610068733866E-002 Born 2 4.853345702654713E-005 CALCTMAT: IE= 21 ATOM: 1 energy: 21 (1.00000000000000,3.979555316948575E-003) Born 0 308.491630331793 Born 1 2.334265712190067E-002 Born 2 4.604127655342620E-005 atom: 2 CALCTMAT: IE= 1 ATOM: 2 energy: 1 (-1.00000000000000,3.979555316948575E-003) Born 0 2425.80889450028 Born 1 0.126017625833684 Born 2 2.520779163604006E-004 CALCTMAT: IE= 2 ATOM: 2 energy: 2 (-0.900000000000000,3.979555316948575E-003) Born 0 2283.97868849029 Born 1 0.119268917747402 Born 2 2.386819424910776E-004 CALCTMAT: IE= 3 ATOM: 2 energy: 3 (-0.800000000000000,3.979555316948575E-003) Born 0 2155.82231788502 Born 1 0.113070950725987 Born 2 2.264772932125336E-004 CALCTMAT: IE= 4 ATOM: 2 energy: 4 (-0.700000000000000,3.979555316948575E-003) Born 0 2042.68934402308 Born 1 0.107478329704895 Born 2 2.155663667379501E-004 CALCTMAT: IE= 5 ATOM: 2 energy: 5 (-0.600000000000000,3.979555316948575E-003) Born 0 1947.21131182979 Born 1 0.102596539054189 Born 2 2.061647667828374E-004 CALCTMAT: IE= 6 ATOM: 2 energy: 6 (-0.500000000000000,3.979555316948575E-003) Born 0 1874.58943700427 Born 1 9.863318058627454E-002 Born 2 1.987110706651084E-004 CALCTMAT: IE= 7 ATOM: 2 energy: 7 (-0.400000000000000,3.979555316948575E-003) Born 0 1835.86924775734 Born 1 9.602842637373198E-002 Born 2 1.941473435805379E-004 CALCTMAT: IE= 8 ATOM: 2 energy: 8 (-0.300000000000000,3.979555316948575E-003) Born 0 1858.00725017901 Born 1 9.585638360638726E-002 Born 2 1.947833840046333E-004 CALCTMAT: IE= 9 ATOM: 2 energy: 9 (-0.200000000000000,3.979555316948575E-003) Born 0 2025.80911265223 Born 1 0.101498262435960 Born 2 2.079014872144510E-004 CALCTMAT: IE= 10 ATOM: 2 energy: 10 (-0.100000000000000,3.979555316948575E-003) Born 0 2804.46833400015 Born 1 0.131516386512460 Born 2 2.735142066158402E-004 CALCTMAT: IE= 11 ATOM: 2 energy: 11 (0.000000000000000E+000,3.979555316948575E-003) Born 0 12163.5222968108 Born 1 0.470614361498824 Born 2 1.036967376710558E-003 CALCTMAT: IE= 12 ATOM: 2 energy: 12 (0.100000000000000,3.979555316948575E-003) Born 0 507.403079345476 Born 1 2.553083994385650E-003 Born 2 6.079285851246696E-006 CALCTMAT: IE= 13 ATOM: 2 energy: 13 (0.200000000000000,3.979555316948575E-003) Born 0 455.434476121754 Born 1 2.278523915438658E-002 Born 2 4.148657534548990E-005 CALCTMAT: IE= 14 ATOM: 2 energy: 14 (0.300000000000000,3.979555316948575E-003) Born 0 398.744844896372 Born 1 2.799027938879521E-002 Born 2 5.305162548176660E-005 CALCTMAT: IE= 15 ATOM: 2 energy: 15 (0.400000000000000,3.979555316948575E-003) Born 0 370.880305602144 Born 1 2.928195976460083E-002 Born 2 5.624971580126749E-005 CALCTMAT: IE= 16 ATOM: 2 energy: 16 (0.500000000000000,3.979555316948575E-003) Born 0 384.118885409325 Born 1 2.912883929984843E-002 Born 2 5.636202030465978E-005 CALCTMAT: IE= 17 ATOM: 2 energy: 17 (0.600000000000000,3.979555316948575E-003) Born 0 379.908648142724 Born 1 2.834009989651441E-002 Born 2 5.511107650795007E-005 CALCTMAT: IE= 18 ATOM: 2 energy: 18 (0.700000000000000,3.979555316948575E-003) Born 0 366.956953008854 Born 1 2.724629497592819E-002 Born 2 5.319805473843188E-005 CALCTMAT: IE= 19 ATOM: 2 energy: 19 (0.800000000000000,3.979555316948575E-003) Born 0 349.431909371316 Born 1 2.600188410153041E-002 Born 2 5.094975187680455E-005 CALCTMAT: IE= 20 ATOM: 2 energy: 20 (0.900000000000000,3.979555316948575E-003) Born 0 329.529131885345 Born 1 2.468610068733796E-002 Born 2 4.853345702655005E-005 CALCTMAT: IE= 21 ATOM: 2 energy: 21 (1.00000000000000,3.979555316948575E-003) Born 0 308.491630331793 Born 1 2.334265712190067E-002 Born 2 4.604127655342620E-005 atom: 3 CALCTMAT: IE= 1 ATOM: 3 energy: 1 (-1.00000000000000,3.979555316948575E-003) Born 0 2425.80889450028 Born 1 0.126017625833684 Born 2 2.520779163604006E-004 CALCTMAT: IE= 2 ATOM: 3 energy: 2 (-0.900000000000000,3.979555316948575E-003) Born 0 2283.97868849029 Born 1 0.119268917747402 Born 2 2.386819424910776E-004 CALCTMAT: IE= 3 ATOM: 3 energy: 3 (-0.800000000000000,3.979555316948575E-003) Born 0 2155.82231788502 Born 1 0.113070950725987 Born 2 2.264772932125336E-004 CALCTMAT: IE= 4 ATOM: 3 energy: 4 (-0.700000000000000,3.979555316948575E-003) Born 0 2042.68934402308 Born 1 0.107478329704895 Born 2 2.155663667379497E-004 CALCTMAT: IE= 5 ATOM: 3 energy: 5 (-0.600000000000000,3.979555316948575E-003) Born 0 1947.21131182979 Born 1 0.102596539054189 Born 2 2.061647667828374E-004 CALCTMAT: IE= 6 ATOM: 3 energy: 6 (-0.500000000000000,3.979555316948575E-003) Born 0 1874.58943700427 Born 1 9.863318058627454E-002 Born 2 1.987110706651084E-004 CALCTMAT: IE= 7 ATOM: 3 energy: 7 (-0.400000000000000,3.979555316948575E-003) Born 0 1835.86924775734 Born 1 9.602842637373198E-002 Born 2 1.941473435805379E-004 CALCTMAT: IE= 8 ATOM: 3 energy: 8 (-0.300000000000000,3.979555316948575E-003) Born 0 1858.00725017901 Born 1 9.585638360638726E-002 Born 2 1.947833840046333E-004 CALCTMAT: IE= 9 ATOM: 3 energy: 9 (-0.200000000000000,3.979555316948575E-003) Born 0 2025.80911265223 Born 1 0.101498262435960 Born 2 2.079014872144521E-004 CALCTMAT: IE= 10 ATOM: 3 energy: 10 (-0.100000000000000,3.979555316948575E-003) Born 0 2804.46833400015 Born 1 0.131516386512460 Born 2 2.735142066158402E-004 CALCTMAT: IE= 11 ATOM: 3 energy: 11 (0.000000000000000E+000,3.979555316948575E-003) Born 0 12163.5222968108 Born 1 0.470614361498861 Born 2 1.036967376716013E-003 CALCTMAT: IE= 12 ATOM: 3 energy: 12 (0.100000000000000,3.979555316948575E-003) Born 0 507.403079345476 Born 1 2.553083994385650E-003 Born 2 6.079285850658305E-006 CALCTMAT: IE= 13 ATOM: 3 energy: 13 (0.200000000000000,3.979555316948575E-003) Born 0 455.434476121754 Born 1 2.278523915438658E-002 Born 2 4.148657534548990E-005 CALCTMAT: IE= 14 ATOM: 3 energy: 14 (0.300000000000000,3.979555316948575E-003) Born 0 398.744844896372 Born 1 2.799027938879522E-002 Born 2 5.305162548176660E-005 CALCTMAT: IE= 15 ATOM: 3 energy: 15 (0.400000000000000,3.979555316948575E-003) Born 0 370.880305602144 Born 1 2.928195976460083E-002 Born 2 5.624971580126749E-005 CALCTMAT: IE= 16 ATOM: 3 energy: 16 (0.500000000000000,3.979555316948575E-003) Born 0 384.118885409325 Born 1 2.912883929984843E-002 Born 2 5.636202030465978E-005 CALCTMAT: IE= 17 ATOM: 3 energy: 17 (0.600000000000000,3.979555316948575E-003) Born 0 379.908648142724 Born 1 2.834009989651442E-002 Born 2 5.511107650795007E-005 CALCTMAT: IE= 18 ATOM: 3 energy: 18 (0.700000000000000,3.979555316948575E-003) Born 0 366.956953008854 Born 1 2.724629497592819E-002 Born 2 5.319805473843188E-005 CALCTMAT: IE= 19 ATOM: 3 energy: 19 (0.800000000000000,3.979555316948575E-003) Born 0 349.431909371316 Born 1 2.600188410153041E-002 Born 2 5.094975187680455E-005 CALCTMAT: IE= 20 ATOM: 3 energy: 20 (0.900000000000000,3.979555316948575E-003) Born 0 329.529131885345 Born 1 2.468610068733796E-002 Born 2 4.853345702655005E-005 CALCTMAT: IE= 21 ATOM: 3 energy: 21 (1.00000000000000,3.979555316948575E-003) Born 0 308.491630331793 Born 1 2.334265712190067E-002 Born 2 4.604127655342620E-005 atom: 4 CALCTMAT: IE= 1 ATOM: 4 energy: 1 (-1.00000000000000,3.979555316948575E-003) Born 0 2425.80889450028 Born 1 0.126017625833691 Born 2 2.520779163533567E-004 CALCTMAT: IE= 2 ATOM: 4 energy: 2 (-0.900000000000000,3.979555316948575E-003) Born 0 2283.97868849029 Born 1 0.119268917747402 Born 2 2.386819424910775E-004 CALCTMAT: IE= 3 ATOM: 4 energy: 3 (-0.800000000000000,3.979555316948575E-003) Born 0 2155.82231788502 Born 1 0.113070950725987 Born 2 2.264772932101778E-004 CALCTMAT: IE= 4 ATOM: 4 energy: 4 (-0.700000000000000,3.979555316948575E-003) Born 0 2042.68934402308 Born 1 0.107478329704897 Born 2 2.155663667379503E-004 CALCTMAT: IE= 5 ATOM: 4 energy: 5 (-0.600000000000000,3.979555316948575E-003) Born 0 1947.21131182979 Born 1 0.102596539054191 Born 2 2.061647667828372E-004 CALCTMAT: IE= 6 ATOM: 4 energy: 6 (-0.500000000000000,3.979555316948575E-003) Born 0 1874.58943700427 Born 1 9.863318058627514E-002 Born 2 1.987110706651079E-004 CALCTMAT: IE= 7 ATOM: 4 energy: 7 (-0.400000000000000,3.979555316948575E-003) Born 0 1835.86924775734 Born 1 9.602842637373257E-002 Born 2 1.941473435817223E-004 CALCTMAT: IE= 8 ATOM: 4 energy: 8 (-0.300000000000000,3.979555316948575E-003) Born 0 1858.00725017901 Born 1 9.585638360638726E-002 Born 2 1.947833840069994E-004 CALCTMAT: IE= 9 ATOM: 4 energy: 9 (-0.200000000000000,3.979555316948575E-003) Born 0 2025.80911265223 Born 1 0.101498262435960 Born 2 2.079014872144498E-004 CALCTMAT: IE= 10 ATOM: 4 energy: 10 (-0.100000000000000,3.979555316948575E-003) Born 0 2804.46833400015 Born 1 0.131516386512460 Born 2 2.735142066060674E-004 CALCTMAT: IE= 11 ATOM: 4 energy: 11 (0.000000000000000E+000,3.979555316948575E-003) Born 0 12163.5222968108 Born 1 0.470614361498700 Born 2 1.036967376600492E-003 CALCTMAT: IE= 12 ATOM: 4 energy: 12 (0.100000000000000,3.979555316948575E-003) Born 0 507.403079345476 Born 1 2.553083994385208E-003 Born 2 6.079285849606343E-006 CALCTMAT: IE= 13 ATOM: 4 energy: 13 (0.200000000000000,3.979555316948575E-003) Born 0 455.434476121754 Born 1 2.278523915438658E-002 Born 2 4.148657534548943E-005 CALCTMAT: IE= 14 ATOM: 4 energy: 14 (0.300000000000000,3.979555316948575E-003) Born 0 398.744844896372 Born 1 2.799027938879522E-002 Born 2 5.305162548177399E-005 CALCTMAT: IE= 15 ATOM: 4 energy: 15 (0.400000000000000,3.979555316948575E-003) Born 0 370.880305602144 Born 1 2.928195976460083E-002 Born 2 5.624971580126749E-005 CALCTMAT: IE= 16 ATOM: 4 energy: 16 (0.500000000000000,3.979555316948575E-003) Born 0 384.118885409325 Born 1 2.912883929984843E-002 Born 2 5.636202030465978E-005 CALCTMAT: IE= 17 ATOM: 4 energy: 17 (0.600000000000000,3.979555316948575E-003) Born 0 379.908648142724 Born 1 2.834009989651440E-002 Born 2 5.511107650795000E-005 CALCTMAT: IE= 18 ATOM: 4 energy: 18 (0.700000000000000,3.979555316948575E-003) Born 0 366.956953008854 Born 1 2.724629497592819E-002 Born 2 5.319805473843188E-005 CALCTMAT: IE= 19 ATOM: 4 energy: 19 (0.800000000000000,3.979555316948575E-003) Born 0 349.431909371316 Born 1 2.600188410153041E-002 Born 2 5.094975187680455E-005 CALCTMAT: IE= 20 ATOM: 4 energy: 20 (0.900000000000000,3.979555316948575E-003) Born 0 329.529131885345 Born 1 2.468610068733796E-002 Born 2 4.853345702654713E-005 CALCTMAT: IE= 21 ATOM: 4 energy: 21 (1.00000000000000,3.979555316948575E-003) Born 0 308.491630331793 Born 1 2.334265712190067E-002 Born 2 4.604127655341994E-005 TBREF: GREF for energy: 1 -1.00000000 0.00397956 TBREF: GREF for energy: 2 -0.90000000 0.00397956 TBREF: GREF for energy: 3 -0.80000000 0.00397956 TBREF: GREF for energy: 4 -0.70000000 0.00397956 TBREF: GREF for energy: 5 -0.60000000 0.00397956 TBREF: GREF for energy: 6 -0.50000000 0.00397956 TBREF: GREF for energy: 7 -0.40000000 0.00397956 TBREF: GREF for energy: 8 -0.30000000 0.00397956 TBREF: GREF for energy: 9 -0.20000000 0.00397956 TBREF: GREF for energy: 10 -0.10000000 0.00397956 TBREF: GREF for energy: 11 0.00000000 0.00397956 TBREF: GREF for energy: 12 0.10000000 0.00397956 TBREF: GREF for energy: 13 0.20000000 0.00397956 TBREF: GREF for energy: 14 0.30000000 0.00397956 TBREF: GREF for energy: 15 0.40000000 0.00397956 TBREF: GREF for energy: 16 0.50000000 0.00397956 TBREF: GREF for energy: 17 0.60000000 0.00397956 TBREF: GREF for energy: 18 0.70000000 0.00397956 TBREF: GREF for energy: 19 0.80000000 0.00397956 TBREF: GREF for energy: 20 0.90000000 0.00397956 TBREF: GREF for energy: 21 1.00000000 0.00397956 =============================================================================== < KKR1a finished > =============================================================================== =============================================================================== Inversion algorithm used : FULL MATRIX =============================================================================== ************ IE = 1 ENERGY = -1.000000 0.003980 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 2 ENERGY = -0.900000 0.003980 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 3 ENERGY = -0.800000 0.003980 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 4 ENERGY = -0.700000 0.003980 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 5 ENERGY = -0.600000 0.003980 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 6 ENERGY = -0.500000 0.003980 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 7 ENERGY = -0.400000 0.003980 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 8 ENERGY = -0.300000 0.003980 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 9 ENERGY = -0.200000 0.003980 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 10 ENERGY = -0.100000 0.003980 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 11 ENERGY = 0.000000 0.003980 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 12 ENERGY = 0.100000 0.003980 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 13 ENERGY = 0.200000 0.003980 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 14 ENERGY = 0.300000 0.003980 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 15 ENERGY = 0.400000 0.003980 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 16 ENERGY = 0.500000 0.003980 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 17 ENERGY = 0.600000 0.003980 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 18 ENERGY = 0.700000 0.003980 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 19 ENERGY = 0.800000 0.003980 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 20 ENERGY = 0.900000 0.003980 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 21 ENERGY = 1.000000 0.003980 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||||||||||||||||||||||||||||||||||||||||||||| =============================================================================== < KKR1b finished > =============================================================================== atom 1 energy 1 (-1.00000000000000,3.979555316948575E-003) Born 0 2425.80889450028 Born 1 0.126017625833691 Born 2 2.520779163533567E-004 energy 2 (-0.900000000000000,3.979555316948575E-003) Born 0 2283.97868849029 Born 1 0.119268917747402 Born 2 2.386819424910783E-004 energy 3 (-0.800000000000000,3.979555316948575E-003) Born 0 2155.82231788502 Born 1 0.113070950726005 Born 2 2.264772932125336E-004 energy 4 (-0.700000000000000,3.979555316948575E-003) Born 0 2042.68934402308 Born 1 0.107478329704897 Born 2 2.155663667379501E-004 energy 5 (-0.600000000000000,3.979555316948575E-003) Born 0 1947.21131182979 Born 1 0.102596539054189 Born 2 2.061647667828374E-004 energy 6 (-0.500000000000000,3.979555316948575E-003) Born 0 1874.58943700427 Born 1 9.863318058627454E-002 Born 2 1.987110706651081E-004 energy 7 (-0.400000000000000,3.979555316948575E-003) Born 0 1835.86924775734 Born 1 9.602842637373198E-002 Born 2 1.941473435817220E-004 energy 8 (-0.300000000000000,3.979555316948575E-003) Born 0 1858.00725017901 Born 1 9.585638360638726E-002 Born 2 1.947833840070000E-004 energy 9 (-0.200000000000000,3.979555316948575E-003) Born 0 2025.80911265223 Born 1 0.101498262435960 Born 2 2.079014872107554E-004 energy 10 (-0.100000000000000,3.979555316948575E-003) Born 0 2804.46833400015 Born 1 0.131516386512460 Born 2 2.735142066084393E-004 energy 11 (0.000000000000000E+000,3.979555316948575E-003) Born 0 12163.5222968108 Born 1 0.470614361498885 Born 2 1.036967376701467E-003 energy 12 (0.100000000000000,3.979555316948575E-003) Born 0 507.403079345476 Born 1 2.553083994385207E-003 Born 2 6.079285848954927E-006 energy 13 (0.200000000000000,3.979555316948575E-003) Born 0 455.434476121754 Born 1 2.278523915438658E-002 Born 2 4.148657534527749E-005 energy 14 (0.300000000000000,3.979555316948575E-003) Born 0 398.744844896372 Born 1 2.799027938879616E-002 Born 2 5.305162548177399E-005 energy 15 (0.400000000000000,3.979555316948575E-003) Born 0 370.880305602144 Born 1 2.928195976460083E-002 Born 2 5.624971580097191E-005 energy 16 (0.500000000000000,3.979555316948575E-003) Born 0 384.118885409325 Born 1 2.912883929984843E-002 Born 2 5.636202030465978E-005 energy 17 (0.600000000000000,3.979555316948575E-003) Born 0 379.908648142724 Born 1 2.834009989651441E-002 Born 2 5.511107650795007E-005 energy 18 (0.700000000000000,3.979555316948575E-003) Born 0 366.956953008854 Born 1 2.724629497592819E-002 Born 2 5.319805473843188E-005 energy 19 (0.800000000000000,3.979555316948575E-003) Born 0 349.431909371316 Born 1 2.600188410153041E-002 Born 2 5.094975187681750E-005 energy 20 (0.900000000000000,3.979555316948575E-003) Born 0 329.529131885345 Born 1 2.468610068733866E-002 Born 2 4.853345702654713E-005 energy 21 (1.00000000000000,3.979555316948575E-003) Born 0 308.491630331793 Born 1 2.334265712190067E-002 Born 2 4.604127655342620E-005 atom 2 energy 1 (-1.00000000000000,3.979555316948575E-003) Born 0 2425.80889450028 Born 1 0.126017625833684 Born 2 2.520779163604006E-004 energy 2 (-0.900000000000000,3.979555316948575E-003) Born 0 2283.97868849029 Born 1 0.119268917747402 Born 2 2.386819424910776E-004 energy 3 (-0.800000000000000,3.979555316948575E-003) Born 0 2155.82231788502 Born 1 0.113070950725987 Born 2 2.264772932125336E-004 energy 4 (-0.700000000000000,3.979555316948575E-003) Born 0 2042.68934402308 Born 1 0.107478329704895 Born 2 2.155663667379501E-004 energy 5 (-0.600000000000000,3.979555316948575E-003) Born 0 1947.21131182979 Born 1 0.102596539054189 Born 2 2.061647667828374E-004 energy 6 (-0.500000000000000,3.979555316948575E-003) Born 0 1874.58943700427 Born 1 9.863318058627454E-002 Born 2 1.987110706651084E-004 energy 7 (-0.400000000000000,3.979555316948575E-003) Born 0 1835.86924775734 Born 1 9.602842637373198E-002 Born 2 1.941473435805379E-004 energy 8 (-0.300000000000000,3.979555316948575E-003) Born 0 1858.00725017901 Born 1 9.585638360638726E-002 Born 2 1.947833840046333E-004 energy 9 (-0.200000000000000,3.979555316948575E-003) Born 0 2025.80911265223 Born 1 0.101498262435960 Born 2 2.079014872144510E-004 energy 10 (-0.100000000000000,3.979555316948575E-003) Born 0 2804.46833400015 Born 1 0.131516386512460 Born 2 2.735142066158402E-004 energy 11 (0.000000000000000E+000,3.979555316948575E-003) Born 0 12163.5222968108 Born 1 0.470614361498824 Born 2 1.036967376710558E-003 energy 12 (0.100000000000000,3.979555316948575E-003) Born 0 507.403079345476 Born 1 2.553083994385650E-003 Born 2 6.079285851246696E-006 energy 13 (0.200000000000000,3.979555316948575E-003) Born 0 455.434476121754 Born 1 2.278523915438658E-002 Born 2 4.148657534548990E-005 energy 14 (0.300000000000000,3.979555316948575E-003) Born 0 398.744844896372 Born 1 2.799027938879521E-002 Born 2 5.305162548176660E-005 energy 15 (0.400000000000000,3.979555316948575E-003) Born 0 370.880305602144 Born 1 2.928195976460083E-002 Born 2 5.624971580126749E-005 energy 16 (0.500000000000000,3.979555316948575E-003) Born 0 384.118885409325 Born 1 2.912883929984843E-002 Born 2 5.636202030465978E-005 energy 17 (0.600000000000000,3.979555316948575E-003) Born 0 379.908648142724 Born 1 2.834009989651441E-002 Born 2 5.511107650795007E-005 energy 18 (0.700000000000000,3.979555316948575E-003) Born 0 366.956953008854 Born 1 2.724629497592819E-002 Born 2 5.319805473843188E-005 energy 19 (0.800000000000000,3.979555316948575E-003) Born 0 349.431909371316 Born 1 2.600188410153041E-002 Born 2 5.094975187680455E-005 energy 20 (0.900000000000000,3.979555316948575E-003) Born 0 329.529131885345 Born 1 2.468610068733796E-002 Born 2 4.853345702655005E-005 energy 21 (1.00000000000000,3.979555316948575E-003) Born 0 308.491630331793 Born 1 2.334265712190067E-002 Born 2 4.604127655342620E-005 atom 3 energy 1 (-1.00000000000000,3.979555316948575E-003) Born 0 2425.80889450028 Born 1 0.126017625833684 Born 2 2.520779163604006E-004 energy 2 (-0.900000000000000,3.979555316948575E-003) Born 0 2283.97868849029 Born 1 0.119268917747402 Born 2 2.386819424910776E-004 energy 3 (-0.800000000000000,3.979555316948575E-003) Born 0 2155.82231788502 Born 1 0.113070950725987 Born 2 2.264772932125336E-004 energy 4 (-0.700000000000000,3.979555316948575E-003) Born 0 2042.68934402308 Born 1 0.107478329704895 Born 2 2.155663667379497E-004 energy 5 (-0.600000000000000,3.979555316948575E-003) Born 0 1947.21131182979 Born 1 0.102596539054189 Born 2 2.061647667828374E-004 energy 6 (-0.500000000000000,3.979555316948575E-003) Born 0 1874.58943700427 Born 1 9.863318058627454E-002 Born 2 1.987110706651084E-004 energy 7 (-0.400000000000000,3.979555316948575E-003) Born 0 1835.86924775734 Born 1 9.602842637373198E-002 Born 2 1.941473435805379E-004 energy 8 (-0.300000000000000,3.979555316948575E-003) Born 0 1858.00725017901 Born 1 9.585638360638726E-002 Born 2 1.947833840046333E-004 energy 9 (-0.200000000000000,3.979555316948575E-003) Born 0 2025.80911265223 Born 1 0.101498262435960 Born 2 2.079014872144521E-004 energy 10 (-0.100000000000000,3.979555316948575E-003) Born 0 2804.46833400015 Born 1 0.131516386512460 Born 2 2.735142066158402E-004 energy 11 (0.000000000000000E+000,3.979555316948575E-003) Born 0 12163.5222968108 Born 1 0.470614361498861 Born 2 1.036967376716013E-003 energy 12 (0.100000000000000,3.979555316948575E-003) Born 0 507.403079345476 Born 1 2.553083994385650E-003 Born 2 6.079285850658305E-006 energy 13 (0.200000000000000,3.979555316948575E-003) Born 0 455.434476121754 Born 1 2.278523915438658E-002 Born 2 4.148657534548990E-005 energy 14 (0.300000000000000,3.979555316948575E-003) Born 0 398.744844896372 Born 1 2.799027938879522E-002 Born 2 5.305162548176660E-005 energy 15 (0.400000000000000,3.979555316948575E-003) Born 0 370.880305602144 Born 1 2.928195976460083E-002 Born 2 5.624971580126749E-005 energy 16 (0.500000000000000,3.979555316948575E-003) Born 0 384.118885409325 Born 1 2.912883929984843E-002 Born 2 5.636202030465978E-005 energy 17 (0.600000000000000,3.979555316948575E-003) Born 0 379.908648142724 Born 1 2.834009989651442E-002 Born 2 5.511107650795007E-005 energy 18 (0.700000000000000,3.979555316948575E-003) Born 0 366.956953008854 Born 1 2.724629497592819E-002 Born 2 5.319805473843188E-005 energy 19 (0.800000000000000,3.979555316948575E-003) Born 0 349.431909371316 Born 1 2.600188410153041E-002 Born 2 5.094975187680455E-005 energy 20 (0.900000000000000,3.979555316948575E-003) Born 0 329.529131885345 Born 1 2.468610068733796E-002 Born 2 4.853345702655005E-005 energy 21 (1.00000000000000,3.979555316948575E-003) Born 0 308.491630331793 Born 1 2.334265712190067E-002 Born 2 4.604127655342620E-005 atom 4 energy 1 (-1.00000000000000,3.979555316948575E-003) Born 0 2425.80889450028 Born 1 0.126017625833691 Born 2 2.520779163533567E-004 energy 2 (-0.900000000000000,3.979555316948575E-003) Born 0 2283.97868849029 Born 1 0.119268917747402 Born 2 2.386819424910775E-004 energy 3 (-0.800000000000000,3.979555316948575E-003) Born 0 2155.82231788502 Born 1 0.113070950725987 Born 2 2.264772932101778E-004 energy 4 (-0.700000000000000,3.979555316948575E-003) Born 0 2042.68934402308 Born 1 0.107478329704897 Born 2 2.155663667379503E-004 energy 5 (-0.600000000000000,3.979555316948575E-003) Born 0 1947.21131182979 Born 1 0.102596539054191 Born 2 2.061647667828372E-004 energy 6 (-0.500000000000000,3.979555316948575E-003) Born 0 1874.58943700427 Born 1 9.863318058627514E-002 Born 2 1.987110706651079E-004 energy 7 (-0.400000000000000,3.979555316948575E-003) Born 0 1835.86924775734 Born 1 9.602842637373257E-002 Born 2 1.941473435817223E-004 energy 8 (-0.300000000000000,3.979555316948575E-003) Born 0 1858.00725017901 Born 1 9.585638360638726E-002 Born 2 1.947833840069994E-004 energy 9 (-0.200000000000000,3.979555316948575E-003) Born 0 2025.80911265223 Born 1 0.101498262435960 Born 2 2.079014872144498E-004 energy 10 (-0.100000000000000,3.979555316948575E-003) Born 0 2804.46833400015 Born 1 0.131516386512460 Born 2 2.735142066060674E-004 energy 11 (0.000000000000000E+000,3.979555316948575E-003) Born 0 12163.5222968108 Born 1 0.470614361498700 Born 2 1.036967376600492E-003 energy 12 (0.100000000000000,3.979555316948575E-003) Born 0 507.403079345476 Born 1 2.553083994385208E-003 Born 2 6.079285849606343E-006 energy 13 (0.200000000000000,3.979555316948575E-003) Born 0 455.434476121754 Born 1 2.278523915438658E-002 Born 2 4.148657534548943E-005 energy 14 (0.300000000000000,3.979555316948575E-003) Born 0 398.744844896372 Born 1 2.799027938879522E-002 Born 2 5.305162548177399E-005 energy 15 (0.400000000000000,3.979555316948575E-003) Born 0 370.880305602144 Born 1 2.928195976460083E-002 Born 2 5.624971580126749E-005 energy 16 (0.500000000000000,3.979555316948575E-003) Born 0 384.118885409325 Born 1 2.912883929984843E-002 Born 2 5.636202030465978E-005 energy 17 (0.600000000000000,3.979555316948575E-003) Born 0 379.908648142724 Born 1 2.834009989651440E-002 Born 2 5.511107650795000E-005 energy 18 (0.700000000000000,3.979555316948575E-003) Born 0 366.956953008854 Born 1 2.724629497592819E-002 Born 2 5.319805473843188E-005 energy 19 (0.800000000000000,3.979555316948575E-003) Born 0 349.431909371316 Born 1 2.600188410153041E-002 Born 2 5.094975187680455E-005 energy 20 (0.900000000000000,3.979555316948575E-003) Born 0 329.529131885345 Born 1 2.468610068733796E-002 Born 2 4.853345702654713E-005 energy 21 (1.00000000000000,3.979555316948575E-003) Born 0 308.491630331793 Born 1 2.334265712190067E-002 Born 2 4.604127655341994E-005 ############################################ l-decomposed valence charges ############################################ ATOM Ne ========================== 1 s = 1.52843516 p = 1.79461999 d = 9.34351765 ns -0.02895321 ------------------- TOT 12.63761960 ========================== 2 s = 1.52843516 p = 1.79461999 d = 9.34351765 ns -0.02895321 ------------------- TOT 12.63761960 ========================== 3 s = 1.52843516 p = 1.79461999 d = 9.34351765 ns -0.02895321 ------------------- TOT 12.63761960 ========================== 4 s = 1.52843516 p = 1.79461999 d = 9.34351765 ns -0.02895321 ------------------- TOT 12.63761960 ############################################ Sum of valence charges of atoms (local summation) 50.5504784149687 =============================================================================== < KKR1c finished > =============================================================================== ******************************************************************************* ****** ITERATION : 1 OUT OF 1 ****** ******************************************************************************* Atom 1 charge in wigner seitz cell = 12.637620 ============================================================================= Atom 2 charge in wigner seitz cell = 12.637620 ============================================================================= Atom 3 charge in wigner seitz cell = 12.637620 ============================================================================= Atom 4 charge in wigner seitz cell = 12.637620 +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ITERATION 1 charge neutrality in unit cell = -137.449522 old E Fermi 1.0000000000 Delta E_F = -0.50000000E-01 new E FERMI 1.0500000000 DOS(E_F) = 3.672746 +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ =============================================================================== MADELUNG POTENTIALS (spherically averaged) ATOM Delta_Q VMAD ------------------------------ 1 -34.362380 0.000000 2 -34.362380 0.000000 3 -34.362380 0.000000 4 -34.362380 0.000000 ICC in VMADELBLK 0 ------------------------------ =============================================================================== in espcb: 1 0 1 1 in espcb: 2 0 1 1 in espcb: 3 0 1 1 in espcb: 4 0 1 1 in espcb: 5 1 1 1 in espcb: 6 1 1 1 in espcb: 7 1 1 1 in espcb: 8 2 1 1 in espcb: 1 0 2 2 in espcb: 2 0 2 2 in espcb: 3 0 2 2 in espcb: 4 0 2 2 in espcb: 5 1 2 2 in espcb: 6 1 2 2 in espcb: 7 1 2 2 in espcb: 8 2 2 2 in espcb: 1 0 3 3 in espcb: 2 0 3 3 in espcb: 3 0 3 3 in espcb: 4 0 3 3 in espcb: 5 1 3 3 in espcb: 6 1 3 3 in espcb: 7 1 3 3 in espcb: 8 2 3 3 in espcb: 1 0 4 4 in espcb: 2 0 4 4 in espcb: 3 0 4 4 in espcb: 4 0 4 4 in espcb: 5 1 4 4 in espcb: 6 1 4 4 in espcb: 7 1 4 4 in espcb: 8 2 4 4 SPHERE : read LEBEDEV mesh Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density VOL INT. 137.183549947 VAV INT. -3267.463119744 VMT ZERO 23.818184622 =============================================================================== MIXSTR 0.000000000000000E+000 rms-error for atom 1 :v+ + v- = 1.2977D+01 rms-error non spherical contribution for atom 1 :v+ + v- = 1.1618D-01 rms-error for atom 2 :v+ + v- = 1.2977D+01 rms-error non spherical contribution for atom 2 :v+ + v- = 1.1618D-01 rms-error for atom 3 :v+ + v- = 1.2977D+01 rms-error non spherical contribution for atom 3 :v+ + v- = 1.1618D-01 rms-error for atom 4 :v+ + v- = 1.2977D+01 rms-error non spherical contribution for atom 4 :v+ + v- = 1.1618D-01 ------------------------------------------------------------------------------- ITERATION 1 average rms-error : v+ + v- = 1.2977D+01 ------------------------------------------------------------------------------- mixing factor used : 0.00D+00 =============================================================================== ================================ TOTAL ENERGIES =============================== Total energies atom 1 ----------------------- single particle energies paramagnetic core contribution : s = -4399.29685460 p = -1758.52538659 d = -265.12992496 valence contribution : s = 34.88476902 p = 0.87741498 d = 0.19047837 ns -0.00658985 -------------------------------------------------------------------- total contribution of the single particle energies : -6387.00609363 band energy per atom : 35.9460725204 coulomb contribution : 0 47.26272643 1 0.00000000 2 0.00000000 3 0.00000000 4 0.32390625 -------------------------------------------------------------------- tot. coulomb contribution : 47.58663269 ex.-cor. contribution : 0 -12.94809527 1 0.00000000 2 0.00000000 3 0.00000000 4 -0.01085169 -------------------------------------------------------------------- tot. ex.-cor. contribution : -12.95894696 eff. pot. contribution : -817.60510837 total double counting contribution : -782.97742264 Total contribution of atom 1 = -7169.98351627 ---------------------------------------------------------------------- Total energies atom 2 ----------------------- single particle energies paramagnetic core contribution : s = -4399.29685460 p = -1758.52538659 d = -265.12992496 valence contribution : s = 34.88476902 p = 0.87741498 d = 0.19047837 ns -0.00658985 -------------------------------------------------------------------- total contribution of the single particle energies : -6387.00609363 band energy per atom : 35.9460725204 coulomb contribution : 0 47.26272643 1 0.00000000 2 0.00000000 3 0.00000000 4 0.32390625 -------------------------------------------------------------------- tot. coulomb contribution : 47.58663269 ex.-cor. contribution : 0 -12.94809527 1 0.00000000 2 0.00000000 3 0.00000000 4 -0.01085169 -------------------------------------------------------------------- tot. ex.-cor. contribution : -12.95894696 eff. pot. contribution : -817.60510837 total double counting contribution : -782.97742264 Total contribution of atom 2 = -7169.98351627 ---------------------------------------------------------------------- Total energies atom 3 ----------------------- single particle energies paramagnetic core contribution : s = -4399.29685460 p = -1758.52538659 d = -265.12992496 valence contribution : s = 34.88476902 p = 0.87741498 d = 0.19047837 ns -0.00658985 -------------------------------------------------------------------- total contribution of the single particle energies : -6387.00609363 band energy per atom : 35.9460725204 coulomb contribution : 0 47.26272643 1 0.00000000 2 0.00000000 3 0.00000000 4 0.32390625 -------------------------------------------------------------------- tot. coulomb contribution : 47.58663269 ex.-cor. contribution : 0 -12.94809527 1 0.00000000 2 0.00000000 3 0.00000000 4 -0.01085169 -------------------------------------------------------------------- tot. ex.-cor. contribution : -12.95894696 eff. pot. contribution : -817.60510837 total double counting contribution : -782.97742264 Total contribution of atom 3 = -7169.98351627 ---------------------------------------------------------------------- Total energies atom 4 ----------------------- single particle energies paramagnetic core contribution : s = -4399.29685460 p = -1758.52538659 d = -265.12992496 valence contribution : s = 34.88476902 p = 0.87741498 d = 0.19047837 ns -0.00658985 -------------------------------------------------------------------- total contribution of the single particle energies : -6387.00609363 band energy per atom : 35.9460725204 coulomb contribution : 0 47.26272643 1 0.00000000 2 0.00000000 3 0.00000000 4 0.32390625 -------------------------------------------------------------------- tot. coulomb contribution : 47.58663269 ex.-cor. contribution : 0 -12.94809527 1 0.00000000 2 0.00000000 3 0.00000000 4 -0.01085169 -------------------------------------------------------------------- tot. ex.-cor. contribution : -12.95894696 eff. pot. contribution : -817.60510837 total double counting contribution : -782.97742264 Total contribution of atom 4 = -7169.98351627 ---------------------------------------------------------------------- sum of band energies : 143.7842900814 ---------------------------------------------------------------------- ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TOTAL ENERGY in ryd. : -28679.93406508 eV : -390213.44690262 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PK!nqA8masci_tools/tests/files/kkr/kkr_run_slab_nosoc/inputcardALATBASIS= 5.423514 BRAVAIS 1.000000 0.000000 0.000000 0.500000 0.707107 0.000000 0.000000 0.000000 0.348432 NAEZ= 6 0.000000 0.707107 0.000000 0.000000 0.000000 0.707107 0.000000 0.707107 1.414214 0.000000 0.000000 2.121320 0.000000 0.707107 2.828427 0.000000 0.000000 3.535534 CARTESIAN= True INTERFACE= True = 1 0.000000 1.414214 -0.707107 ZPERIODL= 0.000000 0.707107 -0.707107 = 1 0.000000 -0.707107 4.242641 ZPERIODR= 0.000000 -0.707107 0.707107 1 1 1 1 1 1 0.000000 0.000000 26.000000 26.000000 0.000000 0.000000 NSPIN= 2 LMAX= 2 EMIN= -0.600000 RCLUSTZ= 1.500000 RMAX= 7.000000 GMAX= 65.000000 NSTEPS= 10 IMIX= 0 STRMIX= 1.000000000000000E-002 HFIELD=0.02 INIPOL=T XINIPOL=1*6 PK!x""6masci_tools/tests/files/kkr/kkr_run_slab_nosoc/out_kkr !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!! Most output written to output.myrank.txt files !!! !!! please check these files as well !!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ******************************************************************************* Screened Korringa-Kohn-Rostoker Electronic Structure Code for Bulk and Interfaces Juelich-Munich 2001 - 2016 Code version: v2.2-22-g4f8f5ff Compile options: openmp -O2 -r8 -module ./OBJ -sox -traceback -openmp -L/usr/local/intel/mkl/lib/intel64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 serial number for files:kkrjm_v2.2-22-g4f8f5ff_openmp_20171208160428 ******************************************************************************* Number of OpenMP threads used: 10 ******************************************************************************* WARNING: HFIELD>0.0 found, set KHFIELD to 1 Calling MADELUNG3D Exited MADELUNG3D ++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++ SCF ITERATIONS START +++ ++++++++++++++++++++++++++++++++++++++++++++++++++++++ started on 2017/12/ 8 at 16: 4:29 Ne spin dn Ne spin up m_spin TOT 0.00085719 0.00085719 0.0000 TOT 0.07083404 0.07083404 0.0000 TOT 2.70282621 2.70282623 0.0000 TOT 2.70282621 2.70282623 0.0000 TOT 0.07083404 0.07083404 0.0000 TOT 0.00085719 0.00085719 0.0000 ITERATION 1 charge neutrality in unit cell = -4.901930 TOTAL mag. moment in unit cell = 0.000000 new E FERMI 0.4592410000 DOS(E_F) = 10.260433 ITERATION 1 average rms-error : v+ + v- = 2.3414D+00 v+ - v- = 2.5400D-06 TOTAL ENERGY in ryd. : -5079.95660683 Iteration finished on 2017/12/ 8 at 16: 4:47 Ne spin dn Ne spin up m_spin TOT 0.00161481 0.00161481 0.0000 TOT 0.10174348 0.10174348 0.0000 TOT 3.75259307 3.75259307 -0.0000 TOT 3.75259307 3.75259307 -0.0000 TOT 0.10174348 0.10174348 0.0000 TOT 0.00161481 0.00161481 0.0000 ITERATION 2 charge neutrality in unit cell = -0.576195 TOTAL mag. moment in unit cell = 0.000000 new E FERMI 0.4654901812 DOS(E_F) = 15.367202 ITERATION 2 average rms-error : v+ + v- = 2.3344D-01 v+ - v- = 2.0320D-06 TOTAL ENERGY in ryd. : -5081.86561480 Iteration finished on 2017/12/ 8 at 16: 5: 3 Ne spin dn Ne spin up m_spin TOT 0.00172454 0.00172454 0.0000 TOT 0.10481985 0.10481985 0.0000 TOT 3.81765498 3.81765497 -0.0000 TOT 3.81765498 3.81765497 -0.0000 TOT 0.10481985 0.10481985 0.0000 TOT 0.00172454 0.00172454 0.0000 ITERATION 3 charge neutrality in unit cell = -0.303203 TOTAL mag. moment in unit cell = -0.000000 new E FERMI 0.4687657284 DOS(E_F) = 15.427578 ITERATION 3 average rms-error : v+ + v- = 2.3332D-01 v+ - v- = 1.6256D-06 TOTAL ENERGY in ryd. : -5081.87192003 Iteration finished on 2017/12/ 8 at 16: 5:20 Ne spin dn Ne spin up m_spin TOT 0.00176489 0.00176489 0.0000 TOT 0.10619405 0.10619405 0.0000 TOT 3.79962923 3.79962921 -0.0000 TOT 3.79962923 3.79962921 -0.0000 TOT 0.10619405 0.10619405 0.0000 TOT 0.00176489 0.00176489 0.0000 ITERATION 4 charge neutrality in unit cell = -0.369647 TOTAL mag. moment in unit cell = -0.000000 new E FERMI 0.4727827710 DOS(E_F) = 15.336628 ITERATION 4 average rms-error : v+ + v- = 2.3460D-01 v+ - v- = 1.3005D-06 TOTAL ENERGY in ryd. : -5081.88104897 Iteration finished on 2017/12/ 8 at 16: 5:37 Ne spin dn Ne spin up m_spin TOT 0.00182141 0.00182141 0.0000 TOT 0.10797400 0.10797401 0.0000 TOT 3.80767868 3.80767864 -0.0000 TOT 3.80767868 3.80767864 -0.0000 TOT 0.10797400 0.10797401 0.0000 TOT 0.00182141 0.00182141 0.0000 ITERATION 5 charge neutrality in unit cell = -0.330104 TOTAL mag. moment in unit cell = -0.000000 new E FERMI 0.4763801340 DOS(E_F) = 15.293781 ITERATION 5 average rms-error : v+ + v- = 2.3535D-01 v+ - v- = 1.0404D-06 TOTAL ENERGY in ryd. : -5081.88827002 Iteration finished on 2017/12/ 8 at 16: 5:54 Ne spin dn Ne spin up m_spin TOT 0.00186715 0.00186715 0.0000 TOT 0.10951080 0.10951080 0.0000 TOT 3.80752927 3.80752922 -0.0000 TOT 3.80752927 3.80752922 -0.0000 TOT 0.10951080 0.10951080 0.0000 TOT 0.00186715 0.00186715 0.0000 ITERATION 6 charge neutrality in unit cell = -0.324371 TOTAL mag. moment in unit cell = -0.000000 new E FERMI 0.4799276602 DOS(E_F) = 15.239316 ITERATION 6 average rms-error : v+ + v- = 2.3618D-01 v+ - v- = 8.3232D-07 TOTAL ENERGY in ryd. : -5081.89505638 Iteration finished on 2017/12/ 8 at 16: 6:11 Ne spin dn Ne spin up m_spin TOT 0.00191054 0.00191054 0.0000 TOT 0.11100901 0.11100901 0.0000 TOT 3.80975506 3.80975500 -0.0000 TOT 3.80975506 3.80975500 -0.0000 TOT 0.11100901 0.11100901 0.0000 TOT 0.00191054 0.00191054 0.0000 ITERATION 7 charge neutrality in unit cell = -0.309302 TOTAL mag. moment in unit cell = -0.000000 new E FERMI 0.4833209134 DOS(E_F) = 15.191993 ITERATION 7 average rms-error : v+ + v- = 2.3686D-01 v+ - v- = 6.6585D-07 TOTAL ENERGY in ryd. : -5081.90107597 Iteration finished on 2017/12/ 8 at 16: 6:28 Ne spin dn Ne spin up m_spin TOT 0.00194909 0.00194909 0.0000 TOT 0.11241061 0.11241061 0.0000 TOT 3.81113800 3.81113792 -0.0000 TOT 3.81113800 3.81113792 -0.0000 TOT 0.11241061 0.11241061 0.0000 TOT 0.00194909 0.00194909 0.0000 ITERATION 8 charge neutrality in unit cell = -0.298009 TOTAL mag. moment in unit cell = -0.000000 new E FERMI 0.4866002281 DOS(E_F) = 15.145917 ITERATION 8 average rms-error : v+ + v- = 2.3745D-01 v+ - v- = 5.3268D-07 TOTAL ENERGY in ryd. : -5081.90651978 Iteration finished on 2017/12/ 8 at 16: 6:45 Ne spin dn Ne spin up m_spin TOT 0.00198368 0.00198368 0.0000 TOT 0.11373749 0.11373749 0.0000 TOT 3.81266015 3.81266006 -0.0000 TOT 3.81266015 3.81266006 -0.0000 TOT 0.11373749 0.11373749 0.0000 TOT 0.00198368 0.00198368 0.0000 ITERATION 9 charge neutrality in unit cell = -0.286475 TOTAL mag. moment in unit cell = -0.000000 new E FERMI 0.4897616294 DOS(E_F) = 15.102739 ITERATION 9 average rms-error : v+ + v- = 2.3792D-01 v+ - v- = 4.2615D-07 TOTAL ENERGY in ryd. : -5081.91141803 Iteration finished on 2017/12/ 8 at 16: 7: 2 Ne spin dn Ne spin up m_spin TOT 0.00201421 0.00201421 0.0000 TOT 0.11498764 0.11498764 0.0000 TOT 3.81403721 3.81403710 -0.0000 TOT 3.81403721 3.81403710 -0.0000 TOT 0.11498764 0.11498764 0.0000 TOT 0.00201421 0.00201421 0.0000 ITERATION 10 charge neutrality in unit cell = -0.275844 TOTAL mag. moment in unit cell = -0.000000 new E FERMI 0.4928139832 DOS(E_F) = 15.061817 ITERATION 10 average rms-error : v+ + v- = 2.3827D-01 v+ - v- = 3.4092D-07 TOTAL ENERGY in ryd. : -5081.91583836 ++++++ NUMBER OF SCF STEPS EXHAUSTED ++++++ ******************************************************************************* Iteration finished on 2017/12/ 8 at 16: 7:19 PK!U<masci_tools/tests/files/kkr/kkr_run_slab_nosoc/out_potentialVac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kkrjm_v2.2-22-g4f8f5ff_openmp_20171208160428 2.32496643 5.42351400 2.32496643 0.00000 3.03184 0.492813983184521 0.904602072025708 484 0.25000000D-01 0.38737095D-03 0 1 484 199 25 1 3.6241325406747D-02 2.1276342325413D-01 3.9375419784834D-01 4.5487391140262D-01 4.8578821948547D-01 5.0453251331461D-01 5.1714938761952D-01 5.2624103446750D-01 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1.2740302286315D-01 1.1353910125207D-01 9.9924501911803D-02 9.9924501911803D-02 8.8407896737870D-02 7.8698620324664D-02 7.0155673903723D-02 6.2532446485069D-02 5.5679036150426D-02 4.9490258211585D-02 4.3886466105687D-02 3.8804421492967D-02 3.4192262984076D-02 3.0006450491540D-02 2.6209775551337D-02 2.2769995726550D-02 1.9658858091057D-02 1.6851377464608D-02 1.4325288373690D-02 1.2060619400463D-02 1.0039356268494D-02 8.2451707577773D-03 6.6631995201818D-03 5.2798613610438D-03 4.0827046774434D-03 3.0602788401927D-03 2.2020248465004D-03 1.4981816363254D-03 9.3970528207456D-04 5.1819884347170D-04 2.2585113829563D-04 5.5383017091940D-05 3.3025103264026D-15 1 PK!K Amasci_tools/tests/files/kkr/kkr_run_slab_nosoc/out_timing.000.txt# serial: kkrjm_v2.2-22-g4f8f5ff_openmp_20171208160428 main0 0.976000000000000 main1a 4.79570000000000 main1b 1.56200000000000 main1c 10.5700000000000 main2 0.507400000000000 Time in Iteration 17.4351000000000 main1a 4.19700000000000 main1b 1.28140000000000 main1c 10.6058000000000 main2 0.495500000000000 Time in Iteration 16.5798000000000 main1a 4.25550000000000 main1b 1.45980000000000 main1c 10.6099000000000 main2 0.491700000000000 Time in Iteration 16.8170000000000 main1a 4.27150000000000 main1b 1.46080000000000 main1c 10.6892000000000 main2 0.489100000000000 Time in Iteration 16.9107000000000 main1a 4.25570000000000 main1b 1.47300000000000 main1c 10.6345000000000 main2 0.508400000000000 Time in Iteration 16.8719000000000 main1a 4.31080000000000 main1b 1.46280000000000 main1c 10.6683000000000 main2 0.498100000000000 Time in Iteration 16.9400000000000 main1a 4.26170000000000 main1b 1.45980000000000 main1c 10.6265000000000 main2 0.495600000000000 Time in Iteration 16.8436000000000 main1a 4.26940000000000 main1b 1.46170000000000 main1c 10.5873000000000 main2 0.489900000000000 Time in Iteration 16.8083000000000 main1a 4.24280000000000 main1b 1.45830000000000 main1c 10.6120000000000 main2 0.486700000000000 Time in Iteration 16.7999000000000 main1a 4.46180000000000 main1b 1.45370000000000 main1c 10.5589000000000 main2 0.487800000000000 Time in Iteration 16.9623000000000 PK!ިeVeV;masci_tools/tests/files/kkr/kkr_run_slab_nosoc/output.0.txt# serial: kkrjm_v2.2-22-g4f8f5ff_openmp_20171208160428 ******************************************************************************* Screened Korringa-Kohn-Rostoker Electronic Structure Code for Bulk and Interfaces Juelich-Munich 2001 - 2016 Code version: v2.2-22-g4f8f5ff Compile options: openmp -O2 -r8 -module ./OBJ -sox -traceback -openmp -L/usr/local/intel/mkl/lib/intel64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 serial number for files: kkrjm_v2.2-22-g4f8f5ff_openmp_20171208160428 ******************************************************************************* Number of OpenMP threads used: 10 ******************************************************************************* ABASIS BBASIS CBASIS 1.00000000 1.00000000 1.00000000 --------------+--------------+--------------+---------------------------------- ALAT = 5.42351400 *** SLAB - INTERFACE CALCULATION *** Number of embedded atoms NEMB=NLBASIS + NRBASIS= 2 Number of LEFT Host Layers : 10 with 1 basis Number of RIGHT Host Layers : 10 with 1 basis Left side periodicity : 0.00000 0.70711 -0.70711 Right side periodicity : 0.00000 -0.70711 0.70711 Geommetry used : ATOM TX TY TZ --------------- Left Host -------------- 10 0.00000000 7.77817459 -7.07106781 0 9 0.00000000 7.07106781 -6.36396103 0 8 0.00000000 6.36396103 -5.65685425 0 7 0.00000000 5.65685425 -4.94974747 0 6 0.00000000 4.94974747 -4.24264069 0 5 0.00000000 4.24264069 -3.53553391 0 4 0.00000000 3.53553391 -2.82842712 0 3 0.00000000 2.82842712 -2.12132034 0 2 0.00000000 2.12132034 -1.41421356 0 1 0.00000000 1.41421356 -0.70710678 0 --------------- S L A B -------------- 1 0.00000000 0.70710678 0.00000000 2 0.00000000 0.00000000 0.70710678 3 0.00000000 0.70710678 1.41421356 4 0.00000000 0.00000000 2.12132034 5 0.00000000 0.70710678 2.82842712 6 0.00000000 0.00000000 3.53553391 --------------- Right Host -------------- 1 0.00000000 -0.70710678 4.24264069 0 2 0.00000000 -1.41421356 4.94974747 0 3 0.00000000 -2.12132034 5.65685425 0 4 0.00000000 -2.82842712 6.36396103 0 5 0.00000000 -3.53553391 7.07106781 0 6 0.00000000 -4.24264069 7.77817459 0 7 0.00000000 -4.94974747 8.48528137 0 8 0.00000000 -5.65685425 9.19238816 0 9 0.00000000 -6.36396103 9.89949494 0 10 0.00000000 -7.07106781 10.60660172 0 NSPIN 2 ---+--------------------------------------------------------------------------- Cell information : WARNING: HFIELD>0.0 found, set KHFIELD to 1 INIPOL 0 0 0 0 0 0 ---+---+---+---+---+---+---+---+---+---+--------------------------------------- ---+--------------------------------------------------------------------------- INTERVX INTERVY INTERVZ 10 10 10 ---------+---------+---------+------------------------------------------------- Parameters used for the cluster calculation Clusters inside spheres with radius R = 1.50000000000000 ---+--------------------------------------------------------------------------- RBASIS SITE BASIS VECTORS THETA PHI CPA OCC KAOEZ ---+--------------+--------------+--------------+------------------------------ 1 0.00000000 0.70710678 0.00000000 0.0 0.0 0 1 1 2 0.00000000 0.00000000 0.70710678 0.0 0.0 0 1 2 3 0.00000000 0.70710678 1.41421356 0.0 0.0 0 1 3 4 0.00000000 0.00000000 2.12132034 0.0 0.0 0 1 4 5 0.00000000 0.70710678 2.82842712 0.0 0.0 0 1 5 6 0.00000000 0.00000000 3.53553391 0.0 0.0 0 1 6 ATOMINFOC or ATOMINFO: NATYP 6 Z lmx KFG cls pot ntc MTFAC irns SITE CONC ---+--------------------------------------------------------------------------- 0. 0 0000 1 0 1 0.0000 -1 1 1.00000 0. 0 0000 1 0 1 0.0000 -1 2 1.00000 26. 0 0000 1 0 1 0.0000 -1 3 1.00000 26. 0 0000 1 0 1 0.0000 -1 4 1.00000 0. 0 0000 1 0 1 0.0000 -1 5 1.00000 0. 0 0000 1 0 1 0.0000 -1 6 1.00000 ---+---+-------+---+---+---+-------+---+--------------------------------------- ---+--------------------------------------------------------------------------- NSTEPS 10 ---+--------------------------------------------------------------------------- I12=" " I13="potential " I40=" " I19="shapefun " I25="scoef " lmax 2 ---+--------------------------------------------------------------------------- EMIN EMAX TK -0.600000 1.000000 800.000000 -----------+-----------+-----------+------------------------------------------- NPOL NPNT1 NPNT2 NPNT3 7 3 32 3 ------+------+------+------+--------------------------------------------------- ------+------+------+---------------------------------------------------------- IFILE IPE ISHIFT ESHIFT 13 1 0 0.000000 ------+------+------+-----------+---------------------------------------------- KSHAPE IRM INS ICST INSREF 2 900 1 2 0 ------+------+------+------+------+-------------------------------------------- KCOR KVREL KWS KHYP KHFIELD KXC 2 1 2 0 1 2 ------+------+------+------+------+------+------------------------------------- KTE KPRE KEFG KVMAD 1 1 0 0 ------+------+------+------+------+-------------------------------------------- IMIX IGF ICC 0 0 0 ------+------+------+------+--------------------------------------------------- ITDBRY 40 ------+------------------------------------------------------------------------ STRMIX FCM QBOUND 0.010000 20.000000 0.000000 -----------+-----------+-----------+------------------------------------------- BRYMIX 0.010000 -----------+------------------------------------------------------------------- external magnetic hfield : 0.0200 VCONST : 0.000000 mixing factor used : 0.010000 convergence quality required : 1.00D-07 make use of CPA algorithm : NO check of dimension-data consistency ----------------------------------- lmax : ( 2, 2) natyp : ( 6, 6) irm : ( 900, 900) nspin : ( 2, 2) full potential calculation - cut off of non spherical potential > representive atom no. 1 irns : -1 irnsd : 800 representive atom no. 2 irns : -1 irnsd : 800 representive atom no. 3 irns : -1 irnsd : 800 representive atom no. 4 irns : -1 irnsd : 800 representive atom no. 5 irns : -1 irnsd : 800 representive atom no. 6 irns : -1 irnsd : 800 ********** external magnetic field applied hfield= 0.02000 spin polarized calculation s.r.a. calculation core relaxation nonsra exact cell treatment (shape correction) Vosko,Wilk,Nusair exchange-correlation potential non spherical input potential for cluster using 2-th. born approximation ******************************************************************************* IXIPOL 0 0 0 0 0 0 ---+---+---+---+---+---+---+---+---+---+--------------------------------------- NAEZ NEMB 6 2 -------+-------+-------+------------------------------------------------------- NCLS NREF NINEQ 1 0 6 -------+-------+-------+------------------------------------------------------- ---+---+---+---+---+---+---+---+---+---+--------------------------------------- 0.00000000 1.41421356 -0.70710678 7 0 0.00000000 -0.70710678 4.24264069 8 0 -------+-------+-------+-------+-------+-------+-------+----------------------- ------------------------------------------------------------------------------- EXECUTION OPTIONS: // // // // // // // ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- TEST OPTIONS: // // // // // // // // // // // // // // ------------------------------------------------------------------------------- < MEMWFSAVE >, use default: 0 < UNITMEMWFSAVE >, use default: 2 (MB) (max memory= MEMWFSAVE*1024**UNITMEMWFSAVE) ------------------------------------------------------------------------------- KMROT 0 -------+-------+-------+------------------------------------------------------- >>>>>>>>> RINPUT13 EXITS NOW <<<<<<<<<< =============================================================================== LATTIX99: surface geometry mode =============================================================================== Lattice constants : ALAT = 5.42351400 2*PI/ALAT = 1.15850818 Direct lattice cell vectors : normalised (ALAT) a.u. ---------------------- ---------------------- a_1: 1.000000 0.000000 5.423514 0.000000 a_2: 0.500000 0.707107 2.711757 3.835004 ---------------------- ---------------------- Unit cell volume : V = 0.70710678 (ALAT**2) = 20.79919532 (a.u.**2) Reciprocal lattice cell vectors : normalised (2*PI/ALAT) 1/a.u. ---------------------- ---------------------- b_1: 1.000000 -0.707107 1.158508 -0.819189 b_2: 0.000000 1.414214 0.000000 1.638378 ---------------------- ---------------------- < RRGEN > : generation of real space mesh RR(NR) Radius R : 8.822886 (ALAT units) R**2 : 77.843311 (ALAT**2 units) mesh divisions : 9 10 vectors created : 303 =============================================================================== SCALEVEC: scale site coordinates bring all to CARTESIAN system =============================================================================== Site coordinates will not be scaled CARTESIAN coordinates ---> No transformation required --------------------------------------------- Positions of ALL generated sites in CARTESIAN coordinates (ALAT units) --------------------------------------------- IQ x y z IT **************** Left Host *************** 10 0.000000 7.778175 -7.071068 1 9 0.000000 7.071068 -6.363961 1 8 0.000000 6.363961 -5.656854 1 7 0.000000 5.656854 -4.949747 1 6 0.000000 4.949747 -4.242641 1 5 0.000000 4.242641 -3.535534 1 4 0.000000 3.535534 -2.828427 1 3 0.000000 2.828427 -2.121320 1 2 0.000000 2.121320 -1.414214 1 1 0.000000 1.414214 -0.707107 1 **************** S L A B *************** 1 0.000000 0.707107 0.000000 1 2 0.000000 0.000000 0.707107 2 3 0.000000 0.707107 1.414214 3 4 0.000000 0.000000 2.121320 4 5 0.000000 0.707107 2.828427 5 6 0.000000 0.000000 3.535534 6 **************** Right Host *************** 1 0.000000 -0.707107 4.242641 1 2 0.000000 -1.414214 4.949747 1 3 0.000000 -2.121320 5.656854 1 4 0.000000 -2.828427 6.363961 1 5 0.000000 -3.535534 7.071068 1 6 0.000000 -4.242641 7.778175 1 7 0.000000 -4.949747 8.485281 1 8 0.000000 -5.656854 9.192388 1 9 0.000000 -6.363961 9.899495 1 10 0.000000 -7.071068 10.606602 1 --------------------------------------------- >>> CLSGEN_TB: generation of cluster coordinates RCUT = 1.50000000000000 RCUTXY = 1.50000000000000 Spherical Clusters are created clsgen_tb: cluster size of site: 1 : 27 clsgen_tb: Touching RMT of site: 1 : 0.433012701892219 clsgen_tb: cluster size of site: 2 : 27 clsgen_tb: Touching RMT of site: 2 : 0.433012701892219 clsgen_tb: cluster size of site: 3 : 27 clsgen_tb: Touching RMT of site: 3 : 0.433012701892219 clsgen_tb: cluster size of site: 4 : 27 clsgen_tb: Touching RMT of site: 4 : 0.433012701892219 clsgen_tb: cluster size of site: 5 : 27 clsgen_tb: Touching RMT of site: 5 : 0.433012701892219 clsgen_tb: cluster size of site: 6 : 27 clsgen_tb: Touching RMT of site: 6 : 0.433012701892219 clsgen_tb: cluster size of site: 7 : 27 clsgen_tb: Touching RMT of site: 7 : 0.433012701892219 clsgen_tb: cluster size of site: 8 : 27 clsgen_tb: Touching RMT of site: 8 : 0.433012701892219 Clusters from clsgen_tb: CLSGEN_TB: Atom 1 Refpot 1 Rmtref 2.3200000 Vref 8.0000000 TB-cluster 1 Sites 27 CLSGEN_TB: Atom 2 Refpot 1 Rmtref 2.3200000 Vref 8.0000000 TB-cluster 1 Sites 27 CLSGEN_TB: Atom 3 Refpot 1 Rmtref 2.3200000 Vref 8.0000000 TB-cluster 1 Sites 27 CLSGEN_TB: Atom 4 Refpot 1 Rmtref 2.3200000 Vref 8.0000000 TB-cluster 1 Sites 27 CLSGEN_TB: Atom 5 Refpot 1 Rmtref 2.3200000 Vref 8.0000000 TB-cluster 1 Sites 27 CLSGEN_TB: Atom 6 Refpot 1 Rmtref 2.3200000 Vref 8.0000000 TB-cluster 1 Sites 27 Clusters from clsgen_tb in outer region, left: CLSGEN_TB: Atom 7 Refpot 1 Rmtref 2.3200000 Vref 8.0000000 TB-cluster 1 Sites 27 Clusters from clsgen_tb in outer region, right: CLSGEN_TB: Atom 8 Refpot 1 Rmtref 2.3200000 Vref 8.0000000 TB-cluster 1 Sites 27 Coupling matrix: 1 111000 2 111100 3 111110 4 011111 5 001111 6 000111 CLSGEN_TB: Number of layers in a principal layer: NPRINC= 2 Sub clsgen_tb exiting <<<<<<<<<<<<< Dimension and Input Data CHECK NPRINCD NLAYER 1 6 -------+-------+--------------------------------------------------------------- ncell : 1 6 nfun : 14 900 <#Vac0 POTENTIAL SPIN DOWN exc: von Barth,Hedin #serial: voro_v <#Vac0 POTENTIAL SPIN UP exc: von Barth,Hedin #serial: voro_v <#Vac0 POTENTIAL SPIN DOWN exc: von Barth,Hedin #serial: voro_v <#Vac0 POTENTIAL SPIN UP exc: von Barth,Hedin #serial: voro_v <#Fe26 POTENTIAL SPIN DOWN exc: von Barth,Hedin #serial: voro_v <#Fe26 POTENTIAL SPIN UP exc: von Barth,Hedin #serial: voro_v <#Fe26 POTENTIAL SPIN DOWN exc: von Barth,Hedin #serial: voro_v <#Fe26 POTENTIAL SPIN UP exc: von Barth,Hedin #serial: voro_v <#Vac0 POTENTIAL SPIN DOWN exc: von Barth,Hedin #serial: voro_v <#Vac0 POTENTIAL SPIN UP exc: von Barth,Hedin #serial: voro_v <#Vac0 POTENTIAL SPIN DOWN exc: von Barth,Hedin #serial: voro_v <#Vac0 POTENTIAL SPIN UP exc: von Barth,Hedin #serial: voro_v Doing calculation with potential: MD5 (potential) = fc3519c57914f22378e65319b1da4e39 Doing calculation with shapefun: MD5 (shapefun) = 679471da0a3f0c9c666912ee788668a7 SHIFTING OF THE POTENTIALS OF ATOM 1 spin 1 BY 0.000000000000000E+000 RY. SHIFTING OF THE POTENTIALS OF ATOM 1 spin 2 BY 0.000000000000000E+000 RY. SHIFTING OF THE POTENTIALS OF ATOM 2 spin 1 BY 0.000000000000000E+000 RY. SHIFTING OF THE POTENTIALS OF ATOM 2 spin 2 BY 0.000000000000000E+000 RY. SHIFTING OF THE POTENTIALS OF ATOM 3 spin 1 BY 0.000000000000000E+000 RY. SHIFTING OF THE POTENTIALS OF ATOM 3 spin 2 BY 0.000000000000000E+000 RY. SHIFTING OF THE POTENTIALS OF ATOM 4 spin 1 BY 0.000000000000000E+000 RY. SHIFTING OF THE POTENTIALS OF ATOM 4 spin 2 BY 0.000000000000000E+000 RY. SHIFTING OF THE POTENTIALS OF ATOM 5 spin 1 BY 0.000000000000000E+000 RY. SHIFTING OF THE POTENTIALS OF ATOM 5 spin 2 BY 0.000000000000000E+000 RY. SHIFTING OF THE POTENTIALS OF ATOM 6 spin 1 BY 0.000000000000000E+000 RY. SHIFTING OF THE POTENTIALS OF ATOM 6 spin 2 BY 0.000000000000000E+000 RY. =============================================================================== EPATHTB: generates a complex E contour =============================================================================== E min = -0.600000 (Ry) Fermi energy = 0.409241 (Ry) E max = 0.409241 (Ry) Temperature = 800.000000 (K ) -------------------------------------------------------------- GF integration rectangular contour ( ImE > 0 ) Number of energy points : 45 poles = 7 contour: N1 = 3, N2 = 32, N3 = 3 >>> SHAPE : IMAXSH( 335),NGSHD : 60000 =============================================================================== MADELUNG3D: setting bulk Madelung coefficients =============================================================================== < LATTICE3D > : generating direct/reciprocal lattice vectors R max = 37.96460 (a.u.) G max = 11.98485 (1/a.u.) vectors shells max. R ------------------------------ Direct lattice 425 74 37.96460 Recipr. lattice 16167 1496 11.98427 ------------------------------ < STRMAT > : calculating lattice sums =============================================================================== BZKINT0: finding symmetry, setting BZ integration =============================================================================== < FINDGROUP > : Finding symmetry operations ------------------------------------------------------------ 3D symmetries found for this lattice: 4 ------------------------------------------------------------ E C2z IC2x IC2y ------------------------------------------------------------ < BZKMESH > : creating k-mesh, write to file kpoints number of different k-meshes : 4 the direct lattice 4 symmetries will be used ----------------------------------- k-mesh NofKs N kx N ky N kz vol BZ ----------------------------------- 1 310 10 10 10 0.2857 2 112 7 7 7 0.2857 3 45 5 5 5 0.2857 4 12 3 3 3 0.2857 ----------------------------------- : rotation matrices acting on t/G/tau --------------------------------------------------------- ISYM INV Euler angles Unitarity --------------------------------------------------------- 1 E 0 0.00000 0.00000 0.00000 T 2 C2z 0 180.00000 0.00000 0.00000 T 3 IC2x 1 180.00000 180.00000 0.00000 T 4 IC2y 1 0.00000 180.00000 0.00000 T --------------------------------------------------------- < GFSHELLS > : setting up indices of the GF blocks Different shells for GF calculation : 6 < GFMASK > : set KKR matrix inversion algorithm INVERSION algorithm used : BANDED MATRIX (slab) =============================================================================== < KKR0 finished > =============================================================================== PK!Ig g =masci_tools/tests/files/kkr/kkr_run_slab_nosoc/output.000.txt# serial: kkrjm_v2.2-22-g4f8f5ff_openmp_20171208160428 atom: 1 CALCTMAT: IE= 1 ATOM: 1 energy: 1 (-0.600000000000000,2.511614065458324E-002) Born 0 685.746514175373 Born 1 1.886393913982138E-002 Born 2 3.110349749981315E-005 CALCTMAT: IE= 2 ATOM: 1 energy: 2 (-0.600000000000000,0.111427548874560) Born 0 686.069328670212 Born 1 1.882058350406410E-002 Born 2 3.086019542333091E-005 CALCTMAT: IE= 3 ATOM: 1 energy: 3 (-0.600000000000000,0.197738957094537) Born 0 686.795610301614 Born 1 1.878811679790260E-002 Born 2 3.063490996440344E-005 CALCTMAT: IE= 4 ATOM: 1 energy: 4 (-0.598717088007692,0.222855097749120) Born 0 686.620516084033 Born 1 1.876899827398090E-002 Born 2 3.055389740623898E-005 CALCTMAT: IE= 5 ATOM: 1 energy: 5 (-0.593253570041316,0.222855097749120) Born 0 684.660252660985 Born 1 1.871919759308195E-002 Born 2 3.047345561895770E-005 CALCTMAT: IE= 6 ATOM: 1 energy: 6 (-0.583477835400931,0.222855097749120) Born 0 681.162882446395 Born 1 1.863031288659001E-002 Born 2 3.032988040927600E-005 CALCTMAT: IE= 7 ATOM: 1 energy: 7 (-0.569478962240993,0.222855097749120) Born 0 676.177061555674 Born 1 1.850352411959307E-002 Born 2 3.012507221099021E-005 CALCTMAT: IE= 8 ATOM: 1 energy: 8 (-0.551387384225785,0.222855097749120) Born 0 669.772454970408 Born 1 1.834052339462677E-002 Born 2 2.986175166399763E-005 CALCTMAT: IE= 9 ATOM: 1 energy: 9 (-0.529371952678712,0.222855097749120) Born 0 662.037394611022 Born 1 1.814345884262921E-002 Born 2 2.954336432560864E-005 CALCTMAT: IE= 10 ATOM: 1 energy: 10 (-0.503638197977575,0.222855097749120) Born 0 653.076687524987 Born 1 1.791488293980602E-002 Born 2 2.917399179771322E-005 CALCTMAT: IE= 11 ATOM: 1 energy: 11 (-0.474426380277110,0.222855097749120) Born 0 643.009150178483 Born 1 1.765769416992699E-002 Born 2 2.875825118780050E-005 CALCTMAT: IE= 12 ATOM: 1 energy: 12 (-0.442009238184805,0.222855097749120) Born 0 631.964928305920 Born 1 1.737507319266017E-002 Born 2 2.830118515285224E-005 CALCTMAT: IE= 13 ATOM: 1 energy: 13 (-0.406689439575606,0.222855097749120) Born 0 620.082700882585 Born 1 1.707041565739767E-002 Born 2 2.780814631962302E-005 CALCTMAT: IE= 14 ATOM: 1 energy: 14 (-0.368796754608700,0.222855097749120) Born 0 607.506872662190 Born 1 1.674726397990559E-002 Born 2 2.728467883795602E-005 CALCTMAT: IE= 15 ATOM: 1 energy: 15 (-0.328684976288629,0.222855097749120) Born 0 594.384857908750 Born 1 1.640924046781573E-002 Born 2 2.673640207667177E-005 CALCTMAT: IE= 16 ATOM: 1 energy: 16 (-0.286728616971667,0.222855097749120) Born 0 580.864552604026 Born 1 1.605998435730604E-002 Born 2 2.616890063323214E-005 CALCTMAT: IE= 17 ATOM: 1 energy: 17 (-0.243319411528338,0.222855097749120) Born 0 567.092085415850 Born 1 1.570309589970759E-002 Born 2 2.558762929060045E-005 CALCTMAT: IE= 18 ATOM: 1 energy: 18 (-0.198862659755370,0.222855097749120) Born 0 553.209930030263 Born 1 1.534209210488236E-002 Born 2 2.499784909127844E-005 CALCTMAT: IE= 19 ATOM: 1 energy: 19 (-0.153773442161510,0.222855097749120) Born 0 539.355451224291 Born 1 1.498038160067038E-002 Born 2 2.440462583330902E-005 CALCTMAT: IE= 20 ATOM: 1 energy: 20 (-0.108472744446782,0.222855097749120) Born 0 525.659934224970 Born 1 1.462126932424938E-002 Born 2 2.381294114068213E-005 CALCTMAT: IE= 21 ATOM: 1 energy: 21 (-6.338352685292220E-002,0.222855097749120) Born 0 512.248084728693 Born 1 1.426799858190587E-002 Born 2 2.322795550438374E-005 CALCTMAT: IE= 22 ATOM: 1 energy: 22 (-1.892677507995380E-002,0.222855097749120) Born 0 499.237846016726 Born 1 1.392381288992729E-002 Born 2 2.265534627700894E-005 CALCTMAT: IE= 23 ATOM: 1 energy: 23 (2.448243036337455E-002,0.222855097749120) Born 0 486.740170832701 Born 1 1.359197302724511E-002 Born 2 2.210142285020015E-005 CALCTMAT: IE= 24 ATOM: 1 energy: 24 (6.643878968033681E-002,0.222855097749120) Born 0 474.858288911595 Born 1 1.327566111708811E-002 Born 2 2.157271345161246E-005 CALCTMAT: IE= 25 ATOM: 1 energy: 25 (0.106550568000408,0.222855097749120) Born 0 463.686290606294 Born 1 1.297780167491731E-002 Born 2 2.107519677684901E-005 CALCTMAT: IE= 26 ATOM: 1 energy: 26 (0.144443252967314,0.222855097749120) Born 0 453.307403612057 Born 1 1.270091371241057E-002 Born 2 2.061372835834635E-005 CALCTMAT: IE= 27 ATOM: 1 energy: 27 (0.179763051576513,0.222855097749120) Born 0 443.792646714502 Born 1 1.244705814290326E-002 Born 2 2.019192283636020E-005 CALCTMAT: IE= 28 ATOM: 1 energy: 28 (0.212180193668817,0.222855097749120) Born 0 435.200350033831 Born 1 1.221785939462666E-002 Born 2 1.981233295653422E-005 CALCTMAT: IE= 29 ATOM: 1 energy: 29 (0.241392011369283,0.222855097749120) Born 0 427.576623643868 Born 1 1.201455960458324E-002 Born 2 1.947670231943101E-005 CALCTMAT: IE= 30 ATOM: 1 energy: 30 (0.267125766070420,0.222855097749120) Born 0 420.956565022881 Born 1 1.183808104800944E-002 Born 2 1.918618587385613E-005 CALCTMAT: IE= 31 ATOM: 1 energy: 31 (0.289141197617493,0.222855097749120) Born 0 415.365896147320 Born 1 1.168908727599689E-002 Born 2 1.894151970503469E-005 CALCTMAT: IE= 32 ATOM: 1 energy: 32 (0.307232775632700,0.222855097749120) Born 0 410.822743602830 Born 1 1.156803925691935E-002 Born 2 1.874314809054362E-005 CALCTMAT: IE= 33 ATOM: 1 energy: 33 (0.321231648792639,0.222855097749120) Born 0 407.339341405018 Born 1 1.147524442221057E-002 Born 2 1.859131952138559E-005 CALCTMAT: IE= 34 ATOM: 1 energy: 34 (0.331007383433024,0.222855097749120) Born 0 404.923485809030 Born 1 1.141089656145214E-002 Born 2 1.848615699609285E-005 CALCTMAT: IE= 35 ATOM: 1 energy: 35 (0.336470901399400,0.222855097749120) Born 0 403.579306367264 Born 1 1.137509639430530E-002 Born 2 1.842769221666601E-005 CALCTMAT: IE= 36 ATOM: 1 energy: 36 (0.355556179948770,0.222855097749120) Born 0 398.917780944467 Born 1 1.125095929519973E-002 Born 2 1.822519917629052E-005 CALCTMAT: IE= 37 ATOM: 1 energy: 37 (0.416619083241359,0.222855097749120) Born 0 384.362304271878 Born 1 1.086348189797759E-002 Born 2 1.759539421389624E-005 CALCTMAT: IE= 38 ATOM: 1 energy: 38 (0.476354816003847,0.222855097749120) Born 0 370.658528281387 Born 1 1.049882165175615E-002 Born 2 1.700558981868123E-005 CALCTMAT: IE= 39 ATOM: 1 energy: 39 (0.489761629391708,0.206936876481326) Born 0 366.942368077830 Born 1 1.039983024611954E-002 Born 2 1.684957110239547E-005 CALCTMAT: IE= 40 ATOM: 1 energy: 40 (0.489761629391708,0.175100433945737) Born 0 365.507603165904 Born 1 1.036122493729284E-002 Born 2 1.679402633808802E-005 CALCTMAT: IE= 41 ATOM: 1 energy: 41 (0.489761629391708,0.143263991410149) Born 0 364.060901387509 Born 1 1.032203263870340E-002 Born 2 1.673672676725336E-005 CALCTMAT: IE= 42 ATOM: 1 energy: 42 (0.489761629391708,0.111427548874560) Born 0 362.599591694402 Born 1 1.028216922910377E-002 Born 2 1.667750559746787E-005 CALCTMAT: IE= 43 ATOM: 1 energy: 43 (0.489761629391708,7.959110633897150E-002) Born 0 361.120634273846 Born 1 1.024154213879684E-002 Born 2 1.661618921894096E-005 CALCTMAT: IE= 44 ATOM: 1 energy: 44 (0.489761629391708,4.775466380338290E-002) Born 0 359.620575235035 Born 1 1.020004958111926E-002 Born 2 1.655259796908644E-005 CALCTMAT: IE= 45 ATOM: 1 energy: 45 (0.489761629391708,1.591822126779430E-002) Born 0 358.095501239846 Born 1 1.015757971797820E-002 Born 2 1.648654629692473E-005 atom: 1 CALCTMAT: IE= 1 ATOM: 1 energy: 1 (-0.600000000000000,2.511614065458324E-002) Born 0 685.746514176914 Born 1 1.886393913723306E-002 Born 2 3.110349750325097E-005 CALCTMAT: IE= 2 ATOM: 1 energy: 2 (-0.600000000000000,0.111427548874560) Born 0 686.069328671746 Born 1 1.882058350147768E-002 Born 2 3.086019542288272E-005 CALCTMAT: IE= 3 ATOM: 1 energy: 3 (-0.600000000000000,0.197738957094537) Born 0 686.795610303135 Born 1 1.878811679530833E-002 Born 2 3.063490999509256E-005 CALCTMAT: IE= 4 ATOM: 1 energy: 4 (-0.598717088007692,0.222855097749120) Born 0 686.620516085549 Born 1 1.876899827140782E-002 Born 2 3.055389741906497E-005 CALCTMAT: IE= 5 ATOM: 1 energy: 5 (-0.593253570041316,0.222855097749120) Born 0 684.660252662502 Born 1 1.871919759049534E-002 Born 2 3.047345563416438E-005 CALCTMAT: IE= 6 ATOM: 1 energy: 6 (-0.583477835400931,0.222855097749120) Born 0 681.162882447915 Born 1 1.863031288401091E-002 Born 2 3.032988044196401E-005 CALCTMAT: IE= 7 ATOM: 1 energy: 7 (-0.569478962240993,0.222855097749120) Born 0 676.177061557197 Born 1 1.850352411704281E-002 Born 2 3.012507222715698E-005 CALCTMAT: IE= 8 ATOM: 1 energy: 8 (-0.551387384225785,0.222855097749120) Born 0 669.772454971938 Born 1 1.834052339209181E-002 Born 2 2.986175166533648E-005 CALCTMAT: IE= 9 ATOM: 1 energy: 9 (-0.529371952678712,0.222855097749120) Born 0 662.037394612559 Born 1 1.814345884012205E-002 Born 2 2.954336435150259E-005 CALCTMAT: IE= 10 ATOM: 1 energy: 10 (-0.503638197977575,0.222855097749120) Born 0 653.076687526531 Born 1 1.791488293733419E-002 Born 2 2.917399180174171E-005 CALCTMAT: IE= 11 ATOM: 1 energy: 11 (-0.474426380277110,0.222855097749120) Born 0 643.009150180036 Born 1 1.765769416748146E-002 Born 2 2.875825119000031E-005 CALCTMAT: IE= 12 ATOM: 1 energy: 12 (-0.442009238184805,0.222855097749120) Born 0 631.964928307484 Born 1 1.737507319026539E-002 Born 2 2.830118516606800E-005 CALCTMAT: IE= 13 ATOM: 1 energy: 13 (-0.406689439575606,0.222855097749120) Born 0 620.082700884159 Born 1 1.707041565504697E-002 Born 2 2.780814632905367E-005 CALCTMAT: IE= 14 ATOM: 1 energy: 14 (-0.368796754608700,0.222855097749120) Born 0 607.506872663778 Born 1 1.674726397761458E-002 Born 2 2.728467885668072E-005 CALCTMAT: IE= 15 ATOM: 1 energy: 15 (-0.328684976288629,0.222855097749120) Born 0 594.384857910352 Born 1 1.640924046556978E-002 Born 2 2.673640208588366E-005 CALCTMAT: IE= 16 ATOM: 1 energy: 16 (-0.286728616971667,0.222855097749120) Born 0 580.864552605643 Born 1 1.605998435514455E-002 Born 2 2.616890064031506E-005 CALCTMAT: IE= 17 ATOM: 1 energy: 17 (-0.243319411528338,0.222855097749120) Born 0 567.092085417485 Born 1 1.570309589756688E-002 Born 2 2.558762930488126E-005 CALCTMAT: IE= 18 ATOM: 1 energy: 18 (-0.198862659755370,0.222855097749120) Born 0 553.209930031915 Born 1 1.534209210280684E-002 Born 2 2.499784911130773E-005 CALCTMAT: IE= 19 ATOM: 1 energy: 19 (-0.153773442161510,0.222855097749120) Born 0 539.355451225962 Born 1 1.498038159865272E-002 Born 2 2.440462583490395E-005 CALCTMAT: IE= 20 ATOM: 1 energy: 20 (-0.108472744446782,0.222855097749120) Born 0 525.659934226660 Born 1 1.462126932226842E-002 Born 2 2.381294115675998E-005 CALCTMAT: IE= 21 ATOM: 1 energy: 21 (-6.338352685292220E-002,0.222855097749120) Born 0 512.248084730404 Born 1 1.426799857999943E-002 Born 2 2.322795552525694E-005 CALCTMAT: IE= 22 ATOM: 1 energy: 22 (-1.892677507995380E-002,0.222855097749120) Born 0 499.237846018457 Born 1 1.392381288805065E-002 Born 2 2.265534629419875E-005 CALCTMAT: IE= 23 ATOM: 1 energy: 23 (2.448243036337455E-002,0.222855097749120) Born 0 486.740170834452 Born 1 1.359197302544022E-002 Born 2 2.210142286724126E-005 CALCTMAT: IE= 24 ATOM: 1 energy: 24 (6.643878968033681E-002,0.222855097749120) Born 0 474.858288913366 Born 1 1.327566111531528E-002 Born 2 2.157271347984554E-005 CALCTMAT: IE= 25 ATOM: 1 energy: 25 (0.106550568000408,0.222855097749120) Born 0 463.686290608084 Born 1 1.297780167321294E-002 Born 2 2.107519678104933E-005 CALCTMAT: IE= 26 ATOM: 1 energy: 26 (0.144443252967314,0.222855097749120) Born 0 453.307403613864 Born 1 1.270091371072550E-002 Born 2 2.061372839464793E-005 CALCTMAT: IE= 27 ATOM: 1 energy: 27 (0.179763051576513,0.222855097749120) Born 0 443.792646716322 Born 1 1.244705814127480E-002 Born 2 2.019192284337076E-005 CALCTMAT: IE= 28 ATOM: 1 energy: 28 (0.212180193668817,0.222855097749120) Born 0 435.200350035664 Born 1 1.221785939300802E-002 Born 2 1.981233297756432E-005 CALCTMAT: IE= 29 ATOM: 1 energy: 29 (0.241392011369283,0.222855097749120) Born 0 427.576623645711 Born 1 1.201455960301807E-002 Born 2 1.947670230506050E-005 CALCTMAT: IE= 30 ATOM: 1 energy: 30 (0.267125766070420,0.222855097749120) Born 0 420.956565024731 Born 1 1.183808104646698E-002 Born 2 1.918618588860861E-005 CALCTMAT: IE= 31 ATOM: 1 energy: 31 (0.289141197617493,0.222855097749120) Born 0 415.365896149177 Born 1 1.168908727448877E-002 Born 2 1.894151969029166E-005 CALCTMAT: IE= 32 ATOM: 1 energy: 32 (0.307232775632700,0.222855097749120) Born 0 410.822743604691 Born 1 1.156803925541508E-002 Born 2 1.874314807906479E-005 CALCTMAT: IE= 33 ATOM: 1 energy: 33 (0.321231648792639,0.222855097749120) Born 0 407.339341406881 Born 1 1.147524442070712E-002 Born 2 1.859131954563690E-005 CALCTMAT: IE= 34 ATOM: 1 energy: 34 (0.331007383433024,0.222855097749120) Born 0 404.923485810896 Born 1 1.141089655996285E-002 Born 2 1.848615700408064E-005 CALCTMAT: IE= 35 ATOM: 1 energy: 35 (0.336470901399400,0.222855097749120) Born 0 403.579306369130 Born 1 1.137509639284206E-002 Born 2 1.842769221632435E-005 CALCTMAT: IE= 36 ATOM: 1 energy: 36 (0.355556179948770,0.222855097749120) Born 0 398.917780946336 Born 1 1.125095929375663E-002 Born 2 1.822519917447148E-005 CALCTMAT: IE= 37 ATOM: 1 energy: 37 (0.416619083241359,0.222855097749120) Born 0 384.362304273752 Born 1 1.086348189657529E-002 Born 2 1.759539423473177E-005 CALCTMAT: IE= 38 ATOM: 1 energy: 38 (0.476354816003847,0.222855097749120) Born 0 370.658528283257 Born 1 1.049882165042177E-002 Born 2 1.700558982323579E-005 CALCTMAT: IE= 39 ATOM: 1 energy: 39 (0.489761629391708,0.206936876481326) Born 0 366.942368079723 Born 1 1.039983024479017E-002 Born 2 1.684957111308586E-005 CALCTMAT: IE= 40 ATOM: 1 energy: 40 (0.489761629391708,0.175100433945737) Born 0 365.507603167844 Born 1 1.036122493597662E-002 Born 2 1.679402633733341E-005 CALCTMAT: IE= 41 ATOM: 1 energy: 41 (0.489761629391708,0.143263991410149) Born 0 364.060901389498 Born 1 1.032203263737590E-002 Born 2 1.673672679246902E-005 CALCTMAT: IE= 42 ATOM: 1 energy: 42 (0.489761629391708,0.111427548874560) Born 0 362.599591696441 Born 1 1.028216922779600E-002 Born 2 1.667750560782028E-005 CALCTMAT: IE= 43 ATOM: 1 energy: 43 (0.489761629391708,7.959110633897150E-002) Born 0 361.120634275936 Born 1 1.024154213747771E-002 Born 2 1.661618922895956E-005 CALCTMAT: IE= 44 ATOM: 1 energy: 44 (0.489761629391708,4.775466380338290E-002) Born 0 359.620575237179 Born 1 1.020004957980889E-002 Born 2 1.655259799266424E-005 CALCTMAT: IE= 45 ATOM: 1 energy: 45 (0.489761629391708,1.591822126779430E-002) Born 0 358.095501242044 Born 1 1.015757971668785E-002 Born 2 1.648654631131959E-005 atom: 2 CALCTMAT: IE= 1 ATOM: 2 energy: 1 (-0.600000000000000,2.511614065458324E-002) Born 0 689.416456353724 Born 1 2.819501224521524E-002 Born 2 1.243173702147039E-004 CALCTMAT: IE= 2 ATOM: 2 energy: 2 (-0.600000000000000,0.111427548874560) Born 0 689.730563376744 Born 1 2.822052087096007E-002 Born 2 1.246767929334085E-004 CALCTMAT: IE= 3 ATOM: 2 energy: 3 (-0.600000000000000,0.197738957094537) Born 0 690.437398001549 Born 1 2.828127424448629E-002 Born 2 1.254982561912449E-004 CALCTMAT: IE= 4 ATOM: 2 energy: 4 (-0.598717088007692,0.222855097749120) Born 0 690.254530893837 Born 1 2.828546649361412E-002 Born 2 1.257026337270174E-004 CALCTMAT: IE= 5 ATOM: 2 energy: 5 (-0.593253570041316,0.222855097749120) Born 0 688.293535036914 Born 1 2.820137709241878E-002 Born 2 1.252203339448816E-004 CALCTMAT: IE= 6 ATOM: 2 energy: 6 (-0.583477835400931,0.222855097749120) Born 0 684.794890128579 Born 1 2.805122524145529E-002 Born 2 1.243582574720038E-004 CALCTMAT: IE= 7 ATOM: 2 energy: 7 (-0.569478962240993,0.222855097749120) Born 0 679.807324844718 Born 1 2.783688750274984E-002 Born 2 1.231256978701322E-004 CALCTMAT: IE= 8 ATOM: 2 energy: 8 (-0.551387384225785,0.222855097749120) Born 0 673.400607477302 Born 1 2.756105659132977E-002 Born 2 1.215360329922120E-004 CALCTMAT: IE= 9 ATOM: 2 energy: 9 (-0.529371952678712,0.222855097749120) Born 0 665.663201706797 Born 1 2.722715008417452E-002 Born 2 1.196062721950647E-004 CALCTMAT: IE= 10 ATOM: 2 energy: 10 (-0.503638197977575,0.222855097749120) Born 0 656.700072054305 Born 1 2.683922818871245E-002 Born 2 1.173566941267397E-004 CALCTMAT: IE= 11 ATOM: 2 energy: 11 (-0.474426380277110,0.222855097749120) Born 0 646.630214776686 Born 1 2.640190247474559E-002 Born 2 1.148104912423493E-004 CALCTMAT: IE= 12 ATOM: 2 energy: 12 (-0.442009238184805,0.222855097749120) Born 0 635.583973577636 Born 1 2.592023854157324E-002 Born 2 1.119934721915952E-004 CALCTMAT: IE= 13 ATOM: 2 energy: 13 (-0.406689439575606,0.222855097749120) Born 0 623.700238570035 Born 1 2.539965789265503E-002 Born 2 1.089339102857387E-004 CALCTMAT: IE= 14 ATOM: 2 energy: 14 (-0.368796754608700,0.222855097749120) Born 0 611.123632703848 Born 1 2.484584561723200E-002 Born 2 1.056626735146341E-004 CALCTMAT: IE= 15 ATOM: 2 energy: 15 (-0.328684976288629,0.222855097749120) Born 0 598.001787904119 Born 1 2.426467217437365E-002 Born 2 1.022138446065668E-004 CALCTMAT: IE= 16 ATOM: 2 energy: 16 (-0.286728616971667,0.222855097749120) Born 0 584.482807572719 Born 1 2.366214013223368E-002 Born 2 9.862614640197610E-005 CALCTMAT: IE= 17 ATOM: 2 energy: 17 (-0.243319411528338,0.222855097749120) Born 0 570.713004758557 Born 1 2.304437036920772E-002 Born 2 9.494561086700187E-005 CALCTMAT: IE= 18 ATOM: 2 energy: 18 (-0.198862659755370,0.222855097749120) Born 0 556.834997171941 Born 1 2.241764612105366E-002 Born 2 9.122995368126027E-005 CALCTMAT: IE= 19 ATOM: 2 energy: 19 (-0.153773442161510,0.222855097749120) Born 0 542.986229641612 Born 1 2.178853255413420E-002 Born 2 8.755464188595749E-005 CALCTMAT: IE= 20 ATOM: 2 energy: 20 (-0.108472744446782,0.222855097749120) Born 0 529.297972213944 Born 1 2.116406949826686E-002 Born 2 8.401874531574793E-005 CALCTMAT: IE= 21 ATOM: 2 energy: 21 (-6.338352685292220E-002,0.222855097749120) Born 0 515.894782818447 Born 1 2.055196712796807E-002 Born 2 8.074442275658026E-005 CALCTMAT: IE= 22 ATOM: 2 energy: 22 (-1.892677507995380E-002,0.222855097749120) Born 0 502.894290205225 Born 1 1.996060723853941E-002 Born 2 7.786001283294695E-005 CALCTMAT: IE= 23 ATOM: 2 energy: 23 (2.448243036337455E-002,0.222855097749120) Born 0 490.406955708276 Born 1 1.939857706968524E-002 Born 2 7.546400065489452E-005 CALCTMAT: IE= 24 ATOM: 2 energy: 24 (6.643878968033681E-002,0.222855097749120) Born 0 478.535379810494 Born 1 1.887368899681962E-002 Born 2 7.359014896768700E-005 CALCTMAT: IE= 25 ATOM: 2 energy: 25 (0.106550568000408,0.222855097749120) Born 0 467.372980059924 Born 1 1.839192870339086E-002 Born 2 7.220295553074243E-005 CALCTMAT: IE= 26 ATOM: 2 energy: 26 (0.144443252967314,0.222855097749120) Born 0 457.002388918032 Born 1 1.795692624691728E-002 Born 2 7.122384868351485E-005 CALCTMAT: IE= 27 ATOM: 2 energy: 27 (0.179763051576513,0.222855097749120) Born 0 447.494210142640 Born 1 1.757011082615809E-002 Born 2 7.056269443949897E-005 CALCTMAT: IE= 28 ATOM: 2 energy: 28 (0.212180193668817,0.222855097749120) Born 0 438.906592535232 Born 1 1.723126852276916E-002 Born 2 7.013717703895290E-005 CALCTMAT: IE= 29 ATOM: 2 energy: 29 (0.241392011369283,0.222855097749120) Born 0 431.285698755381 Born 1 1.693916775021352E-002 Born 2 6.987970354935079E-005 CALCTMAT: IE= 30 ATOM: 2 energy: 30 (0.267125766070420,0.222855097749120) Born 0 424.666873017056 Born 1 1.669207403295467E-002 Born 2 6.973756262654908E-005 CALCTMAT: IE= 31 ATOM: 2 energy: 31 (0.289141197617493,0.222855097749120) Born 0 419.076216638585 Born 1 1.648811338805356E-002 Born 2 6.967072239170073E-005 CALCTMAT: IE= 32 ATOM: 2 energy: 32 (0.307232775632700,0.222855097749120) Born 0 414.532300268690 Born 1 1.632550621292870E-002 Born 2 6.964932655580568E-005 CALCTMAT: IE= 33 ATOM: 2 energy: 33 (0.321231648792639,0.222855097749120) Born 0 411.047802891098 Born 1 1.620270810601702E-002 Born 2 6.965158381842511E-005 CALCTMAT: IE= 34 ATOM: 2 energy: 34 (0.331007383433024,0.222855097749120) Born 0 408.630912672276 Born 1 1.611848890763374E-002 Born 2 6.966217976328807E-005 CALCTMAT: IE= 35 ATOM: 2 energy: 35 (0.336470901399400,0.222855097749120) Born 0 407.286056254724 Born 1 1.607196138971132E-002 Born 2 6.967116571473358E-005 CALCTMAT: IE= 36 ATOM: 2 energy: 36 (0.355556179948770,0.222855097749120) Born 0 402.621597868394 Born 1 1.591242279551956E-002 Born 2 6.971876378361582E-005 CALCTMAT: IE= 37 ATOM: 2 energy: 37 (0.416619083241359,0.222855097749120) Born 0 388.050537040453 Born 1 1.543178843213556E-002 Born 2 7.001658485074509E-005 CALCTMAT: IE= 38 ATOM: 2 energy: 38 (0.476354816003847,0.222855097749120) Born 0 374.321943347478 Born 1 1.500201464063381E-002 Born 2 7.047466559495336E-005 CALCTMAT: IE= 39 ATOM: 2 energy: 39 (0.489761629391708,0.206936876481326) Born 0 370.632833315085 Born 1 1.482814323390097E-002 Born 2 7.004124838104193E-005 CALCTMAT: IE= 40 ATOM: 2 energy: 40 (0.489761629391708,0.175100433945737) Born 0 369.267147291151 Born 1 1.465942846183431E-002 Born 2 6.892701389031925E-005 CALCTMAT: IE= 41 ATOM: 2 energy: 41 (0.489761629391708,0.143263991410149) Born 0 367.891193768124 Born 1 1.448547180473405E-002 Born 2 6.780712157604694E-005 CALCTMAT: IE= 42 ATOM: 2 energy: 42 (0.489761629391708,0.111427548874560) Born 0 366.502435038887 Born 1 1.430610155802211E-002 Born 2 6.668623725165237E-005 CALCTMAT: IE= 43 ATOM: 2 energy: 43 (0.489761629391708,7.959110633897150E-002) Born 0 365.097983089938 Born 1 1.412118543424758E-002 Born 2 6.556945597557634E-005 CALCTMAT: IE= 44 ATOM: 2 energy: 44 (0.489761629391708,4.775466380338290E-002) Born 0 363.674556019004 Born 1 1.393064179783251E-002 Born 2 6.446214669107332E-005 CALCTMAT: IE= 45 ATOM: 2 energy: 45 (0.489761629391708,1.591822126779430E-002) Born 0 362.228434144944 Born 1 1.373445092793134E-002 Born 2 6.336975632269940E-005 atom: 2 CALCTMAT: IE= 1 ATOM: 2 energy: 1 (-0.600000000000000,2.511614065458324E-002) Born 0 689.416456394003 Born 1 2.819501270512231E-002 Born 2 1.243173741442999E-004 CALCTMAT: IE= 2 ATOM: 2 energy: 2 (-0.600000000000000,0.111427548874560) Born 0 689.730563416922 Born 1 2.822052133125146E-002 Born 2 1.246767968749175E-004 CALCTMAT: IE= 3 ATOM: 2 energy: 3 (-0.600000000000000,0.197738957094537) Born 0 690.437398041500 Born 1 2.828127470573182E-002 Born 2 1.254982601581622E-004 CALCTMAT: IE= 4 ATOM: 2 energy: 4 (-0.598717088007692,0.222855097749120) Born 0 690.254530933700 Born 1 2.828546695490794E-002 Born 2 1.257026376993535E-004 CALCTMAT: IE= 5 ATOM: 2 energy: 5 (-0.593253570041316,0.222855097749120) Born 0 688.293535076773 Born 1 2.820137755235799E-002 Born 2 1.252203379029108E-004 CALCTMAT: IE= 6 ATOM: 2 energy: 6 (-0.583477835400931,0.222855097749120) Born 0 684.794890168432 Born 1 2.805122569896282E-002 Born 2 1.243582614025138E-004 CALCTMAT: IE= 7 ATOM: 2 energy: 7 (-0.569478962240993,0.222855097749120) Born 0 679.807324884564 Born 1 2.783688795679236E-002 Born 2 1.231257017619274E-004 CALCTMAT: IE= 8 ATOM: 2 energy: 8 (-0.551387384225785,0.222855097749120) Born 0 673.400607517138 Born 1 2.756105704091083E-002 Born 2 1.215360368348405E-004 CALCTMAT: IE= 9 ATOM: 2 energy: 9 (-0.529371952678712,0.222855097749120) Born 0 665.663201746626 Born 1 2.722715052834898E-002 Born 2 1.196062759762522E-004 CALCTMAT: IE= 10 ATOM: 2 energy: 10 (-0.503638197977575,0.222855097749120) Born 0 656.700072094129 Born 1 2.683922862661089E-002 Born 2 1.173566978370324E-004 CALCTMAT: IE= 11 ATOM: 2 energy: 11 (-0.474426380277110,0.222855097749120) Born 0 646.630214816509 Born 1 2.640190290557920E-002 Born 2 1.148104948729769E-004 CALCTMAT: IE= 12 ATOM: 2 energy: 12 (-0.442009238184805,0.222855097749120) Born 0 635.583973617463 Born 1 2.592023896461136E-002 Born 2 1.119934757333492E-004 CALCTMAT: IE= 13 ATOM: 2 energy: 13 (-0.406689439575606,0.222855097749120) Born 0 623.700238609876 Born 1 2.539965830726966E-002 Born 2 1.089339137314482E-004 CALCTMAT: IE= 14 ATOM: 2 energy: 14 (-0.368796754608700,0.222855097749120) Born 0 611.123632743713 Born 1 2.484584602290899E-002 Born 2 1.056626768573235E-004 CALCTMAT: IE= 15 ATOM: 2 energy: 15 (-0.328684976288629,0.222855097749120) Born 0 598.001787944020 Born 1 2.426467257064737E-002 Born 2 1.022138478418468E-004 CALCTMAT: IE= 16 ATOM: 2 energy: 16 (-0.286728616971667,0.222855097749120) Born 0 584.482807612670 Born 1 2.366214051876705E-002 Born 2 9.862614952397705E-005 CALCTMAT: IE= 17 ATOM: 2 energy: 17 (-0.243319411528338,0.222855097749120) Born 0 570.713004798575 Born 1 2.304437074575993E-002 Born 2 9.494561387344033E-005 CALCTMAT: IE= 18 ATOM: 2 energy: 18 (-0.198862659755370,0.222855097749120) Born 0 556.834997212045 Born 1 2.241764648747668E-002 Born 2 9.122995657096362E-005 CALCTMAT: IE= 19 ATOM: 2 energy: 19 (-0.153773442161510,0.222855097749120) Born 0 542.986229681820 Born 1 2.178853291040107E-002 Born 2 8.755464466016036E-005 CALCTMAT: IE= 20 ATOM: 2 energy: 20 (-0.108472744446782,0.222855097749120) Born 0 529.297972254274 Born 1 2.116406984444216E-002 Born 2 8.401874797914258E-005 CALCTMAT: IE= 21 ATOM: 2 energy: 21 (-6.338352685292220E-002,0.222855097749120) Born 0 515.894782858914 Born 1 2.055196746425548E-002 Born 2 8.074442531693159E-005 CALCTMAT: IE= 22 ATOM: 2 energy: 22 (-1.892677507995380E-002,0.222855097749120) Born 0 502.894290245841 Born 1 1.996060756527231E-002 Born 2 7.786001530265617E-005 CALCTMAT: IE= 23 ATOM: 2 energy: 23 (2.448243036337455E-002,0.222855097749120) Born 0 490.406955749048 Born 1 1.939857738733196E-002 Born 2 7.546400304906744E-005 CALCTMAT: IE= 24 ATOM: 2 energy: 24 (6.643878968033681E-002,0.222855097749120) Born 0 478.535379851420 Born 1 1.887368930597628E-002 Born 2 7.359015130287810E-005 CALCTMAT: IE= 25 ATOM: 2 energy: 25 (0.106550568000408,0.222855097749120) Born 0 467.372980100994 Born 1 1.839192900474749E-002 Born 2 7.220295782218646E-005 CALCTMAT: IE= 26 ATOM: 2 energy: 26 (0.144443252967314,0.222855097749120) Born 0 457.002388959228 Born 1 1.795692654122408E-002 Born 2 7.122385094386677E-005 CALCTMAT: IE= 27 ATOM: 2 energy: 27 (0.179763051576513,0.222855097749120) Born 0 447.494210183941 Born 1 1.757011111419806E-002 Born 2 7.056269667898868E-005 CALCTMAT: IE= 28 ATOM: 2 energy: 28 (0.212180193668817,0.222855097749120) Born 0 438.906592576613 Born 1 1.723126880530133E-002 Born 2 7.013717926486800E-005 CALCTMAT: IE= 29 ATOM: 2 energy: 29 (0.241392011369283,0.222855097749120) Born 0 431.285698796818 Born 1 1.693916802799890E-002 Born 2 6.987970576691256E-005 CALCTMAT: IE= 30 ATOM: 2 energy: 30 (0.267125766070420,0.222855097749120) Born 0 424.666873058526 Born 1 1.669207430672072E-002 Born 2 6.973756483956186E-005 CALCTMAT: IE= 31 ATOM: 2 energy: 31 (0.289141197617493,0.222855097749120) Born 0 419.076216680073 Born 1 1.648811365850270E-002 Born 2 6.967072460253176E-005 CALCTMAT: IE= 32 ATOM: 2 energy: 32 (0.307232775632700,0.222855097749120) Born 0 414.532300310183 Born 1 1.632550648072603E-002 Born 2 6.964932876576199E-005 CALCTMAT: IE= 33 ATOM: 2 energy: 33 (0.321231648792639,0.222855097749120) Born 0 411.047802932588 Born 1 1.620270837181714E-002 Born 2 6.965158602813500E-005 CALCTMAT: IE= 34 ATOM: 2 energy: 34 (0.331007383433024,0.222855097749120) Born 0 408.630912713761 Born 1 1.611848917205985E-002 Born 2 6.966218197305336E-005 CALCTMAT: IE= 35 ATOM: 2 energy: 35 (0.336470901399400,0.222855097749120) Born 0 407.286056296205 Born 1 1.607196165337871E-002 Born 2 6.967116792492896E-005 CALCTMAT: IE= 36 ATOM: 2 energy: 36 (0.355556179948770,0.222855097749120) Born 0 402.621597909855 Born 1 1.591242305658219E-002 Born 2 6.971876599514985E-005 CALCTMAT: IE= 37 ATOM: 2 energy: 37 (0.416619083241359,0.222855097749120) Born 0 388.050537081778 Born 1 1.543178868534499E-002 Born 2 7.001658707096766E-005 CALCTMAT: IE= 38 ATOM: 2 energy: 38 (0.476354816003847,0.222855097749120) Born 0 374.321943388555 Born 1 1.500201488680363E-002 Born 2 7.047466782884221E-005 CALCTMAT: IE= 39 ATOM: 2 energy: 39 (0.489761629391708,0.206936876481326) Born 0 370.632833356490 Born 1 1.482814347727961E-002 Born 2 7.004125060133401E-005 CALCTMAT: IE= 40 ATOM: 2 energy: 40 (0.489761629391708,0.175100433945737) Born 0 369.267147333367 Born 1 1.465942870255250E-002 Born 2 6.892701607638034E-005 CALCTMAT: IE= 41 ATOM: 2 energy: 41 (0.489761629391708,0.143263991410149) Born 0 367.891193811173 Born 1 1.448547204271435E-002 Born 2 6.780712372764977E-005 CALCTMAT: IE= 42 ATOM: 2 energy: 42 (0.489761629391708,0.111427548874560) Born 0 366.502435082790 Born 1 1.430610179317745E-002 Born 2 6.668623936894202E-005 CALCTMAT: IE= 43 ATOM: 2 energy: 43 (0.489761629391708,7.959110633897150E-002) Born 0 365.097983134718 Born 1 1.412118566648602E-002 Born 2 6.556945805881146E-005 CALCTMAT: IE= 44 ATOM: 2 energy: 44 (0.489761629391708,4.775466380338290E-002) Born 0 363.674556064687 Born 1 1.393064202706140E-002 Born 2 6.446214874014232E-005 CALCTMAT: IE= 45 ATOM: 2 energy: 45 (0.489761629391708,1.591822126779430E-002) Born 0 362.228434191558 Born 1 1.373445115406089E-002 Born 2 6.336975833840316E-005 atom: 3 CALCTMAT: IE= 1 ATOM: 3 energy: 1 (-0.600000000000000,2.511614065458324E-002) Born 0 863.421588287874 Born 1 2.725175574380612E-002 Born 2 5.100426859395501E-005 CALCTMAT: IE= 2 ATOM: 3 energy: 2 (-0.600000000000000,0.111427548874560) Born 0 861.750810856353 Born 1 2.712114240694810E-002 Born 2 5.052981799641625E-005 CALCTMAT: IE= 3 ATOM: 3 energy: 3 (-0.600000000000000,0.197738957094537) Born 0 858.113704654108 Born 1 2.690833416088213E-002 Born 2 4.985420584536074E-005 CALCTMAT: IE= 4 ATOM: 3 energy: 4 (-0.598717088007692,0.222855097749120) Born 0 856.376558023931 Born 1 2.682599496956967E-002 Born 2 4.961890404564750E-005 CALCTMAT: IE= 5 ATOM: 3 energy: 5 (-0.593253570041316,0.222855097749120) Born 0 854.888205114979 Born 1 2.679777968004243E-002 Born 2 4.959727819186973E-005 CALCTMAT: IE= 6 ATOM: 3 energy: 6 (-0.583477835400931,0.222855097749120) Born 0 852.247630700304 Born 1 2.674805995273485E-002 Born 2 4.956036114284694E-005 CALCTMAT: IE= 7 ATOM: 3 energy: 7 (-0.569478962240993,0.222855097749120) Born 0 848.517141851234 Born 1 2.667859810061366E-002 Born 2 4.951154210049600E-005 CALCTMAT: IE= 8 ATOM: 3 energy: 8 (-0.551387384225785,0.222855097749120) Born 0 843.786110889389 Born 1 2.659192957747888E-002 Born 2 4.945570358630476E-005 CALCTMAT: IE= 9 ATOM: 3 energy: 9 (-0.529371952678712,0.222855097749120) Born 0 838.169026960783 Born 1 2.649132791073465E-002 Born 2 4.939918988559986E-005 CALCTMAT: IE= 10 ATOM: 3 energy: 10 (-0.503638197977575,0.222855097749120) Born 0 831.803615510787 Born 1 2.638077146534496E-002 Born 2 4.934977728600792E-005 CALCTMAT: IE= 11 ATOM: 3 energy: 11 (-0.474426380277110,0.222855097749120) Born 0 824.848692211888 Born 1 2.626490538312112E-002 Born 2 4.931664079213598E-005 CALCTMAT: IE= 12 ATOM: 3 energy: 12 (-0.442009238184805,0.222855097749120) Born 0 817.481764435074 Born 1 2.614899820904536E-002 Born 2 4.931031693014063E-005 CALCTMAT: IE= 13 ATOM: 3 energy: 13 (-0.406689439575606,0.222855097749120) Born 0 809.896384414215 Born 1 2.603889179626361E-002 Born 2 4.934265737644207E-005 CALCTMAT: IE= 14 ATOM: 3 energy: 14 (-0.368796754608700,0.222855097749120) Born 0 802.299197716748 Born 1 2.594094068232215E-002 Born 2 4.942676440866831E-005 CALCTMAT: IE= 15 ATOM: 3 energy: 15 (-0.328684976288629,0.222855097749120) Born 0 794.906524026630 Born 1 2.586193311610760E-002 Born 2 4.957688854134352E-005 CALCTMAT: IE= 16 ATOM: 3 energy: 16 (-0.286728616971667,0.222855097749120) Born 0 787.940137468683 Born 1 2.580897967072273E-002 Born 2 4.980825566077449E-005 CALCTMAT: IE= 17 ATOM: 3 energy: 17 (-0.243319411528338,0.222855097749120) Born 0 781.621655225338 Born 1 2.578934617576917E-002 Born 2 5.013677063827198E-005 CALCTMAT: IE= 18 ATOM: 3 energy: 18 (-0.198862659755370,0.222855097749120) Born 0 776.164568289665 Born 1 2.581019505802169E-002 Born 2 5.057852035197369E-005 CALCTMAT: IE= 19 ATOM: 3 energy: 19 (-0.153773442161510,0.222855097749120) Born 0 771.762448253936 Born 1 2.587818358366257E-002 Born 2 5.114897157839248E-005 CALCTMAT: IE= 20 ATOM: 3 energy: 20 (-0.108472744446782,0.222855097749120) Born 0 768.571312293509 Born 1 2.599885099256121E-002 Born 2 5.186173729485615E-005 CALCTMAT: IE= 21 ATOM: 3 energy: 21 (-6.338352685292220E-002,0.222855097749120) Born 0 766.683820608363 Born 1 2.617571135656845E-002 Born 2 5.272674540413775E-005 CALCTMAT: IE= 22 ATOM: 3 energy: 22 (-1.892677507995380E-002,0.222855097749120) Born 0 766.093633418771 Born 1 2.640895745176457E-002 Born 2 5.374753051778009E-005 CALCTMAT: IE= 23 ATOM: 3 energy: 23 (2.448243036337455E-002,0.222855097749120) Born 0 766.651009307037 Born 1 2.669370459359769E-002 Born 2 5.491720263324537E-005 CALCTMAT: IE= 24 ATOM: 3 energy: 24 (6.643878968033681E-002,0.222855097749120) Born 0 768.016541145452 Born 1 2.701788550465292E-002 Born 2 5.621291381205492E-005 CALCTMAT: IE= 25 ATOM: 3 energy: 25 (0.106550568000408,0.222855097749120) Born 0 769.628723096688 Born 1 2.736036570144854E-002 Born 2 5.758995779584434E-005 CALCTMAT: IE= 26 ATOM: 3 energy: 26 (0.144443252967314,0.222855097749120) Born 0 770.711352004511 Born 1 2.769041781796017E-002 Born 2 5.897838179779310E-005 CALCTMAT: IE= 27 ATOM: 3 energy: 27 (0.179763051576513,0.222855097749120) Born 0 770.353680404515 Born 1 2.797001233660063E-002 Born 2 6.028588166808600E-005 CALCTMAT: IE= 28 ATOM: 3 energy: 28 (0.212180193668817,0.222855097749120) Born 0 767.687276567823 Born 1 2.816007558953945E-002 Born 2 6.141018382007309E-005 CALCTMAT: IE= 29 ATOM: 3 energy: 29 (0.241392011369283,0.222855097749120) Born 0 762.143516018386 Born 1 2.823042068047948E-002 Born 2 6.226114488185135E-005 CALCTMAT: IE= 30 ATOM: 3 energy: 30 (0.267125766070420,0.222855097749120) Born 0 753.709976924470 Born 1 2.817048457157325E-002 Born 2 6.278694674864129E-005 CALCTMAT: IE= 31 ATOM: 3 energy: 31 (0.289141197617493,0.222855097749120) Born 0 743.059866712663 Born 1 2.799594017991466E-002 Born 2 6.299319713087908E-005 CALCTMAT: IE= 32 ATOM: 3 energy: 32 (0.307232775632700,0.222855097749120) Born 0 731.465490857218 Born 1 2.774715735502067E-002 Born 2 6.294439508797426E-005 CALCTMAT: IE= 33 ATOM: 3 energy: 33 (0.321231648792639,0.222855097749120) Born 0 720.519336453673 Born 1 2.747961760011759E-002 Born 2 6.274587848363985E-005 CALCTMAT: IE= 34 ATOM: 3 energy: 34 (0.331007383433024,0.222855097749120) Born 0 711.784390642594 Born 1 2.725052446350817E-002 Born 2 6.251452248297142E-005 CALCTMAT: IE= 35 ATOM: 3 energy: 35 (0.336470901399400,0.222855097749120) Born 0 706.498817073375 Born 1 2.710662989925697E-002 Born 2 6.234986363018624E-005 CALCTMAT: IE= 36 ATOM: 3 energy: 36 (0.355556179948770,0.222855097749120) Born 0 685.716745455848 Born 1 2.651133476431605E-002 Born 2 6.156415456321026E-005 CALCTMAT: IE= 37 ATOM: 3 energy: 37 (0.416619083241359,0.222855097749120) Born 0 596.296463219686 Born 1 2.364235199709911E-002 Born 2 5.674576830547818E-005 CALCTMAT: IE= 38 ATOM: 3 energy: 38 (0.476354816003847,0.222855097749120) Born 0 487.027917457337 Born 1 1.977659494810096E-002 Born 2 4.920728394643135E-005 CALCTMAT: IE= 39 ATOM: 3 energy: 39 (0.489761629391708,0.206936876481326) Born 0 473.458841653142 Born 1 1.960796251904372E-002 Born 2 4.977959067054123E-005 CALCTMAT: IE= 40 ATOM: 3 energy: 40 (0.489761629391708,0.175100433945737) Born 0 503.009916535311 Born 1 2.148000386147849E-002 Born 2 5.575623949452295E-005 CALCTMAT: IE= 41 ATOM: 3 energy: 41 (0.489761629391708,0.143263991410149) Born 0 544.201780663781 Born 1 2.396935335198207E-002 Born 2 6.349786156164048E-005 CALCTMAT: IE= 42 ATOM: 3 energy: 42 (0.489761629391708,0.111427548874560) Born 0 602.057843531656 Born 1 2.731327299163569E-002 Born 2 7.366067951698875E-005 CALCTMAT: IE= 43 ATOM: 3 energy: 43 (0.489761629391708,7.959110633897150E-002) Born 0 682.632395219768 Born 1 3.178452907012561E-002 Born 2 8.699371694964042E-005 CALCTMAT: IE= 44 ATOM: 3 energy: 44 (0.489761629391708,4.775466380338290E-002) Born 0 788.945640345892 Born 1 3.747677250071806E-002 Born 2 1.037202058308414E-004 CALCTMAT: IE= 45 ATOM: 3 energy: 45 (0.489761629391708,1.591822126779430E-002) Born 0 906.106535533872 Born 1 4.354305780267926E-002 Born 2 1.213303169206054E-004 atom: 3 CALCTMAT: IE= 1 ATOM: 3 energy: 1 (-0.600000000000000,2.511614065458324E-002) Born 0 863.421588350865 Born 1 2.725175982205241E-002 Born 2 5.100428151145519E-005 CALCTMAT: IE= 2 ATOM: 3 energy: 2 (-0.600000000000000,0.111427548874560) Born 0 861.750810932593 Born 1 2.712114645644005E-002 Born 2 5.052983084709114E-005 CALCTMAT: IE= 3 ATOM: 3 energy: 3 (-0.600000000000000,0.197738957094537) Born 0 858.113704758385 Born 1 2.690833815101249E-002 Born 2 4.985421846727043E-005 CALCTMAT: IE= 4 ATOM: 3 energy: 4 (-0.598717088007692,0.222855097749120) Born 0 856.376558137994 Born 1 2.682599893857364E-002 Born 2 4.961891660263084E-005 CALCTMAT: IE= 5 ATOM: 3 energy: 5 (-0.593253570041316,0.222855097749120) Born 0 854.888205226420 Born 1 2.679778365504894E-002 Born 2 4.959729075374009E-005 CALCTMAT: IE= 6 ATOM: 3 energy: 6 (-0.583477835400931,0.222855097749120) Born 0 852.247630806972 Born 1 2.674806393876827E-002 Born 2 4.956037374522010E-005 CALCTMAT: IE= 7 ATOM: 3 energy: 7 (-0.569478962240993,0.222855097749120) Born 0 848.517141950887 Born 1 2.667860210290247E-002 Born 2 4.951155476266696E-005 CALCTMAT: IE= 8 ATOM: 3 energy: 8 (-0.551387384225785,0.222855097749120) Born 0 843.786110979643 Born 1 2.659193360179798E-002 Born 2 4.945571632697077E-005 CALCTMAT: IE= 9 ATOM: 3 energy: 9 (-0.529371952678712,0.222855097749120) Born 0 838.169027039066 Born 1 2.649133196332613E-002 Born 2 4.939920275369555E-005 CALCTMAT: IE= 10 ATOM: 3 energy: 10 (-0.503638197977575,0.222855097749120) Born 0 831.803615574280 Born 1 2.638077555324451E-002 Born 2 4.934979024736024E-005 CALCTMAT: IE= 11 ATOM: 3 energy: 11 (-0.474426380277110,0.222855097749120) Born 0 824.848692257462 Born 1 2.626490951424619E-002 Born 2 4.931665393777630E-005 CALCTMAT: IE= 12 ATOM: 3 energy: 12 (-0.442009238184805,0.222855097749120) Born 0 817.481764459220 Born 1 2.614900239227128E-002 Born 2 4.931033028652931E-005 CALCTMAT: IE= 13 ATOM: 3 energy: 13 (-0.406689439575606,0.222855097749120) Born 0 809.896384412971 Born 1 2.603889604177622E-002 Born 2 4.934267097800442E-005 CALCTMAT: IE= 14 ATOM: 3 energy: 14 (-0.368796754608700,0.222855097749120) Born 0 802.299197685626 Born 1 2.594094500174915E-002 Born 2 4.942677825142849E-005 CALCTMAT: IE= 15 ATOM: 3 energy: 15 (-0.328684976288629,0.222855097749120) Born 0 794.906523960555 Born 1 2.586193752257373E-002 Born 2 4.957690269892677E-005 CALCTMAT: IE= 16 ATOM: 3 energy: 16 (-0.286728616971667,0.222855097749120) Born 0 787.940137361969 Born 1 2.580898417923172E-002 Born 2 4.980827014290245E-005 CALCTMAT: IE= 17 ATOM: 3 energy: 17 (-0.243319411528338,0.222855097749120) Born 0 781.621655071737 Born 1 2.578935080329732E-002 Born 2 5.013678559040539E-005 CALCTMAT: IE= 18 ATOM: 3 energy: 18 (-0.198862659755370,0.222855097749120) Born 0 776.164568082560 Born 1 2.581019982369526E-002 Born 2 5.057853574967142E-005 CALCTMAT: IE= 19 ATOM: 3 energy: 19 (-0.153773442161510,0.222855097749120) Born 0 771.762447986796 Born 1 2.587818850879377E-002 Born 2 5.114898752377129E-005 CALCTMAT: IE= 20 ATOM: 3 energy: 20 (-0.108472744446782,0.222855097749120) Born 0 768.571311960775 Born 1 2.599885610056376E-002 Born 2 5.186175395421603E-005 CALCTMAT: IE= 21 ATOM: 3 energy: 21 (-6.338352685292220E-002,0.222855097749120) Born 0 766.683820207050 Born 1 2.617571667268600E-002 Born 2 5.272676278006154E-005 CALCTMAT: IE= 22 ATOM: 3 energy: 22 (-1.892677507995380E-002,0.222855097749120) Born 0 766.093632951124 Born 1 2.640896300224436E-002 Born 2 5.374754870320742E-005 CALCTMAT: IE= 23 ATOM: 3 energy: 23 (2.448243036337455E-002,0.222855097749120) Born 0 766.651008784587 Born 1 2.669371040434461E-002 Born 2 5.491722175638747E-005 CALCTMAT: IE= 24 ATOM: 3 energy: 24 (6.643878968033681E-002,0.222855097749120) Born 0 768.016540594576 Born 1 2.701789159916046E-002 Born 2 5.621293393464811E-005 CALCTMAT: IE= 25 ATOM: 3 energy: 25 (0.106550568000408,0.222855097749120) Born 0 769.628722565088 Born 1 2.736037209782906E-002 Born 2 5.758997904751939E-005 CALCTMAT: IE= 26 ATOM: 3 energy: 26 (0.144443252967314,0.222855097749120) Born 0 770.711351566688 Born 1 2.769042452547018E-002 Born 2 5.897840413080748E-005 CALCTMAT: IE= 27 ATOM: 3 energy: 27 (0.179763051576513,0.222855097749120) Born 0 770.353680162611 Born 1 2.797001935176056E-002 Born 2 6.028590512288238E-005 CALCTMAT: IE= 28 ATOM: 3 energy: 28 (0.212180193668817,0.222855097749120) Born 0 767.687276643405 Born 1 2.816008289372271E-002 Born 2 6.141020833549380E-005 CALCTMAT: IE= 29 ATOM: 3 energy: 29 (0.241392011369283,0.222855097749120) Born 0 762.143516532845 Born 1 2.823042823931796E-002 Born 2 6.226117034807502E-005 CALCTMAT: IE= 30 ATOM: 3 energy: 30 (0.267125766070420,0.222855097749120) Born 0 753.709977971694 Born 1 2.817049233860192E-002 Born 2 6.278697299227035E-005 CALCTMAT: IE= 31 ATOM: 3 energy: 31 (0.289141197617493,0.222855097749120) Born 0 743.059868334121 Born 1 2.799594810256985E-002 Born 2 6.299322397473337E-005 CALCTMAT: IE= 32 ATOM: 3 energy: 32 (0.307232775632700,0.222855097749120) Born 0 731.465493030338 Born 1 2.774716538279515E-002 Born 2 6.294442234905707E-005 CALCTMAT: IE= 33 ATOM: 3 energy: 33 (0.321231648792639,0.222855097749120) Born 0 720.519339097109 Born 1 2.747962569095175E-002 Born 2 6.274590603078261E-005 CALCTMAT: IE= 34 ATOM: 3 energy: 34 (0.331007383433024,0.222855097749120) Born 0 711.784393632645 Born 1 2.725053258726012E-002 Born 2 6.251455016934245E-005 CALCTMAT: IE= 35 ATOM: 3 energy: 35 (0.336470901399400,0.222855097749120) Born 0 706.498820262210 Born 1 2.710663803698449E-002 Born 2 6.234989140115579E-005 CALCTMAT: IE= 36 ATOM: 3 energy: 36 (0.355556179948770,0.222855097749120) Born 0 685.716749355506 Born 1 2.651134292357747E-002 Born 2 6.156418251806622E-005 CALCTMAT: IE= 37 ATOM: 3 energy: 37 (0.416619083241359,0.222855097749120) Born 0 596.296469171201 Born 1 2.364235989172700E-002 Born 2 5.674579571515979E-005 CALCTMAT: IE= 38 ATOM: 3 energy: 38 (0.476354816003847,0.222855097749120) Born 0 487.027924237823 Born 1 1.977660208943352E-002 Born 2 4.920730926397701E-005 CALCTMAT: IE= 39 ATOM: 3 energy: 39 (0.489761629391708,0.206936876481326) Born 0 473.458849186564 Born 1 1.960796995711036E-002 Born 2 4.977961699221341E-005 CALCTMAT: IE= 40 ATOM: 3 energy: 40 (0.489761629391708,0.175100433945737) Born 0 503.009926061753 Born 1 2.148001253261980E-002 Born 2 5.575626962292002E-005 CALCTMAT: IE= 41 ATOM: 3 energy: 41 (0.489761629391708,0.143263991410149) Born 0 544.201793054054 Born 1 2.396936359830842E-002 Born 2 6.349789660987060E-005 CALCTMAT: IE= 42 ATOM: 3 energy: 42 (0.489761629391708,0.111427548874560) Born 0 602.057860231483 Born 1 2.731328528352332E-002 Born 2 7.366072095455572E-005 CALCTMAT: IE= 43 ATOM: 3 energy: 43 (0.489761629391708,7.959110633897150E-002) Born 0 682.632418704546 Born 1 3.178454403622090E-002 Born 2 8.699376676828461E-005 CALCTMAT: IE= 44 ATOM: 3 energy: 44 (0.489761629391708,4.775466380338290E-002) Born 0 788.945674604640 Born 1 3.747679085274125E-002 Born 2 1.037202663658137E-004 CALCTMAT: IE= 45 ATOM: 3 energy: 45 (0.489761629391708,1.591822126779430E-002) Born 0 906.106584718306 Born 1 4.354307980938719E-002 Born 2 1.213303890277814E-004 atom: 4 CALCTMAT: IE= 1 ATOM: 4 energy: 1 (-0.600000000000000,2.511614065458324E-002) Born 0 863.421588287875 Born 1 2.725175574380566E-002 Born 2 5.100426860705537E-005 CALCTMAT: IE= 2 ATOM: 4 energy: 2 (-0.600000000000000,0.111427548874560) Born 0 861.750810856354 Born 1 2.712114240692915E-002 Born 2 5.052981802317779E-005 CALCTMAT: IE= 3 ATOM: 4 energy: 3 (-0.600000000000000,0.197738957094537) Born 0 858.113704654108 Born 1 2.690833416085041E-002 Born 2 4.985420586900019E-005 CALCTMAT: IE= 4 ATOM: 4 energy: 4 (-0.598717088007692,0.222855097749120) Born 0 856.376558023931 Born 1 2.682599496957500E-002 Born 2 4.961890406349870E-005 CALCTMAT: IE= 5 ATOM: 4 energy: 5 (-0.593253570041316,0.222855097749120) Born 0 854.888205114980 Born 1 2.679777968004280E-002 Born 2 4.959727818267817E-005 CALCTMAT: IE= 6 ATOM: 4 energy: 6 (-0.583477835400931,0.222855097749120) Born 0 852.247630700304 Born 1 2.674805995275658E-002 Born 2 4.956036115161374E-005 CALCTMAT: IE= 7 ATOM: 4 energy: 7 (-0.569478962240993,0.222855097749120) Born 0 848.517141851234 Born 1 2.667859810060963E-002 Born 2 4.951154209266892E-005 CALCTMAT: IE= 8 ATOM: 4 energy: 8 (-0.551387384225785,0.222855097749120) Born 0 843.786110889389 Born 1 2.659192957746017E-002 Born 2 4.945570358652785E-005 CALCTMAT: IE= 9 ATOM: 4 energy: 9 (-0.529371952678712,0.222855097749120) Born 0 838.169026960783 Born 1 2.649132791075509E-002 Born 2 4.939918988217206E-005 CALCTMAT: IE= 10 ATOM: 4 energy: 10 (-0.503638197977575,0.222855097749120) Born 0 831.803615510787 Born 1 2.638077146534631E-002 Born 2 4.934977726688695E-005 CALCTMAT: IE= 11 ATOM: 4 energy: 11 (-0.474426380277110,0.222855097749120) Born 0 824.848692211888 Born 1 2.626490538311877E-002 Born 2 4.931664078383443E-005 CALCTMAT: IE= 12 ATOM: 4 energy: 12 (-0.442009238184805,0.222855097749120) Born 0 817.481764435074 Born 1 2.614899820905654E-002 Born 2 4.931031693122896E-005 CALCTMAT: IE= 13 ATOM: 4 energy: 13 (-0.406689439575606,0.222855097749120) Born 0 809.896384414215 Born 1 2.603889179626996E-002 Born 2 4.934265738602604E-005 CALCTMAT: IE= 14 ATOM: 4 energy: 14 (-0.368796754608700,0.222855097749120) Born 0 802.299197716748 Born 1 2.594094068233365E-002 Born 2 4.942676440037883E-005 CALCTMAT: IE= 15 ATOM: 4 energy: 15 (-0.328684976288629,0.222855097749120) Born 0 794.906524026630 Born 1 2.586193311609513E-002 Born 2 4.957688855045968E-005 CALCTMAT: IE= 16 ATOM: 4 energy: 16 (-0.286728616971667,0.222855097749120) Born 0 787.940137468684 Born 1 2.580897967073167E-002 Born 2 4.980825564265594E-005 CALCTMAT: IE= 17 ATOM: 4 energy: 17 (-0.243319411528338,0.222855097749120) Born 0 781.621655225338 Born 1 2.578934617575269E-002 Born 2 5.013677063329913E-005 CALCTMAT: IE= 18 ATOM: 4 energy: 18 (-0.198862659755370,0.222855097749120) Born 0 776.164568289664 Born 1 2.581019505802184E-002 Born 2 5.057852034454495E-005 CALCTMAT: IE= 19 ATOM: 4 energy: 19 (-0.153773442161510,0.222855097749120) Born 0 771.762448253936 Born 1 2.587818358367073E-002 Born 2 5.114897155436166E-005 CALCTMAT: IE= 20 ATOM: 4 energy: 20 (-0.108472744446782,0.222855097749120) Born 0 768.571312293509 Born 1 2.599885099254550E-002 Born 2 5.186173731298392E-005 CALCTMAT: IE= 21 ATOM: 4 energy: 21 (-6.338352685292220E-002,0.222855097749120) Born 0 766.683820608364 Born 1 2.617571135656456E-002 Born 2 5.272674539846848E-005 CALCTMAT: IE= 22 ATOM: 4 energy: 22 (-1.892677507995380E-002,0.222855097749120) Born 0 766.093633418771 Born 1 2.640895745174758E-002 Born 2 5.374753053194561E-005 CALCTMAT: IE= 23 ATOM: 4 energy: 23 (2.448243036337455E-002,0.222855097749120) Born 0 766.651009307037 Born 1 2.669370459359435E-002 Born 2 5.491720263718060E-005 CALCTMAT: IE= 24 ATOM: 4 energy: 24 (6.643878968033681E-002,0.222855097749120) Born 0 768.016541145452 Born 1 2.701788550467099E-002 Born 2 5.621291381036331E-005 CALCTMAT: IE= 25 ATOM: 4 energy: 25 (0.106550568000408,0.222855097749120) Born 0 769.628723096688 Born 1 2.736036570145726E-002 Born 2 5.758995779517450E-005 CALCTMAT: IE= 26 ATOM: 4 energy: 26 (0.144443252967314,0.222855097749120) Born 0 770.711352004511 Born 1 2.769041781794837E-002 Born 2 5.897838180460746E-005 CALCTMAT: IE= 27 ATOM: 4 energy: 27 (0.179763051576513,0.222855097749120) Born 0 770.353680404514 Born 1 2.797001233660452E-002 Born 2 6.028588165093426E-005 CALCTMAT: IE= 28 ATOM: 4 energy: 28 (0.212180193668817,0.222855097749120) Born 0 767.687276567823 Born 1 2.816007558953591E-002 Born 2 6.141018380555026E-005 CALCTMAT: IE= 29 ATOM: 4 energy: 29 (0.241392011369283,0.222855097749120) Born 0 762.143516018386 Born 1 2.823042068048337E-002 Born 2 6.226114488183393E-005 CALCTMAT: IE= 30 ATOM: 4 energy: 30 (0.267125766070420,0.222855097749120) Born 0 753.709976924470 Born 1 2.817048457157670E-002 Born 2 6.278694676101265E-005 CALCTMAT: IE= 31 ATOM: 4 energy: 31 (0.289141197617493,0.222855097749120) Born 0 743.059866712663 Born 1 2.799594017990889E-002 Born 2 6.299319714568129E-005 CALCTMAT: IE= 32 ATOM: 4 energy: 32 (0.307232775632700,0.222855097749120) Born 0 731.465490857219 Born 1 2.774715735504141E-002 Born 2 6.294439507298747E-005 CALCTMAT: IE= 33 ATOM: 4 energy: 33 (0.321231648792639,0.222855097749120) Born 0 720.519336453673 Born 1 2.747961760010794E-002 Born 2 6.274587848649088E-005 CALCTMAT: IE= 34 ATOM: 4 energy: 34 (0.331007383433024,0.222855097749120) Born 0 711.784390642594 Born 1 2.725052446351595E-002 Born 2 6.251452246927179E-005 CALCTMAT: IE= 35 ATOM: 4 energy: 35 (0.336470901399400,0.222855097749120) Born 0 706.498817073376 Born 1 2.710662989926128E-002 Born 2 6.234986362049955E-005 CALCTMAT: IE= 36 ATOM: 4 energy: 36 (0.355556179948770,0.222855097749120) Born 0 685.716745455850 Born 1 2.651133476430283E-002 Born 2 6.156415457499291E-005 CALCTMAT: IE= 37 ATOM: 4 energy: 37 (0.416619083241359,0.222855097749120) Born 0 596.296463219685 Born 1 2.364235199708914E-002 Born 2 5.674576830534376E-005 CALCTMAT: IE= 38 ATOM: 4 energy: 38 (0.476354816003847,0.222855097749120) Born 0 487.027917457337 Born 1 1.977659494810229E-002 Born 2 4.920728393968466E-005 CALCTMAT: IE= 39 ATOM: 4 energy: 39 (0.489761629391708,0.206936876481326) Born 0 473.458841653143 Born 1 1.960796251904541E-002 Born 2 4.977959066180752E-005 CALCTMAT: IE= 40 ATOM: 4 energy: 40 (0.489761629391708,0.175100433945737) Born 0 503.009916535312 Born 1 2.148000386147780E-002 Born 2 5.575623949343557E-005 CALCTMAT: IE= 41 ATOM: 4 energy: 41 (0.489761629391708,0.143263991410149) Born 0 544.201780663779 Born 1 2.396935335199008E-002 Born 2 6.349786157097086E-005 CALCTMAT: IE= 42 ATOM: 4 energy: 42 (0.489761629391708,0.111427548874560) Born 0 602.057843531658 Born 1 2.731327299162470E-002 Born 2 7.366067953852156E-005 CALCTMAT: IE= 43 ATOM: 4 energy: 43 (0.489761629391708,7.959110633897150E-002) Born 0 682.632395219775 Born 1 3.178452907012179E-002 Born 2 8.699371695006072E-005 CALCTMAT: IE= 44 ATOM: 4 energy: 44 (0.489761629391708,4.775466380338290E-002) Born 0 788.945640345892 Born 1 3.747677250072161E-002 Born 2 1.037202058359513E-004 CALCTMAT: IE= 45 ATOM: 4 energy: 45 (0.489761629391708,1.591822126779430E-002) Born 0 906.106535533873 Born 1 4.354305780267975E-002 Born 2 1.213303169046271E-004 atom: 4 CALCTMAT: IE= 1 ATOM: 4 energy: 1 (-0.600000000000000,2.511614065458324E-002) Born 0 863.421588350865 Born 1 2.725175982204674E-002 Born 2 5.100428150848997E-005 CALCTMAT: IE= 2 ATOM: 4 energy: 2 (-0.600000000000000,0.111427548874560) Born 0 861.750810932593 Born 1 2.712114645643351E-002 Born 2 5.052983086083124E-005 CALCTMAT: IE= 3 ATOM: 4 energy: 3 (-0.600000000000000,0.197738957094537) Born 0 858.113704758385 Born 1 2.690833815102124E-002 Born 2 4.985421844901305E-005 CALCTMAT: IE= 4 ATOM: 4 energy: 4 (-0.598717088007692,0.222855097749120) Born 0 856.376558137994 Born 1 2.682599893857889E-002 Born 2 4.961891658144623E-005 CALCTMAT: IE= 5 ATOM: 4 energy: 5 (-0.593253570041316,0.222855097749120) Born 0 854.888205226420 Born 1 2.679778365505665E-002 Born 2 4.959729074882109E-005 CALCTMAT: IE= 6 ATOM: 4 energy: 6 (-0.583477835400931,0.222855097749120) Born 0 852.247630806972 Born 1 2.674806393876909E-002 Born 2 4.956037374574628E-005 CALCTMAT: IE= 7 ATOM: 4 energy: 7 (-0.569478962240993,0.222855097749120) Born 0 848.517141950886 Born 1 2.667860210289891E-002 Born 2 4.951155475796633E-005 CALCTMAT: IE= 8 ATOM: 4 energy: 8 (-0.551387384225785,0.222855097749120) Born 0 843.786110979643 Born 1 2.659193360179414E-002 Born 2 4.945571632050518E-005 CALCTMAT: IE= 9 ATOM: 4 energy: 9 (-0.529371952678712,0.222855097749120) Born 0 838.169027039066 Born 1 2.649133196333000E-002 Born 2 4.939920276414817E-005 CALCTMAT: IE= 10 ATOM: 4 energy: 10 (-0.503638197977575,0.222855097749120) Born 0 831.803615574280 Born 1 2.638077555323517E-002 Born 2 4.934979026488645E-005 CALCTMAT: IE= 11 ATOM: 4 energy: 11 (-0.474426380277110,0.222855097749120) Born 0 824.848692257461 Born 1 2.626490951423973E-002 Born 2 4.931665393423945E-005 CALCTMAT: IE= 12 ATOM: 4 energy: 12 (-0.442009238184805,0.222855097749120) Born 0 817.481764459220 Born 1 2.614900239227488E-002 Born 2 4.931033027250822E-005 CALCTMAT: IE= 13 ATOM: 4 energy: 13 (-0.406689439575606,0.222855097749120) Born 0 809.896384412971 Born 1 2.603889604177081E-002 Born 2 4.934267097374069E-005 CALCTMAT: IE= 14 ATOM: 4 energy: 14 (-0.368796754608700,0.222855097749120) Born 0 802.299197685626 Born 1 2.594094500175693E-002 Born 2 4.942677824709863E-005 CALCTMAT: IE= 15 ATOM: 4 energy: 15 (-0.328684976288629,0.222855097749120) Born 0 794.906523960555 Born 1 2.586193752257163E-002 Born 2 4.957690268483008E-005 CALCTMAT: IE= 16 ATOM: 4 energy: 16 (-0.286728616971667,0.222855097749120) Born 0 787.940137361969 Born 1 2.580898417922872E-002 Born 2 4.980827015902625E-005 CALCTMAT: IE= 17 ATOM: 4 energy: 17 (-0.243319411528338,0.222855097749120) Born 0 781.621655071737 Born 1 2.578935080330028E-002 Born 2 5.013678558924271E-005 CALCTMAT: IE= 18 ATOM: 4 energy: 18 (-0.198862659755370,0.222855097749120) Born 0 776.164568082561 Born 1 2.581019982369512E-002 Born 2 5.057853575170022E-005 CALCTMAT: IE= 19 ATOM: 4 energy: 19 (-0.153773442161510,0.222855097749120) Born 0 771.762447986796 Born 1 2.587818850878887E-002 Born 2 5.114898752113651E-005 CALCTMAT: IE= 20 ATOM: 4 energy: 20 (-0.108472744446782,0.222855097749120) Born 0 768.571311960775 Born 1 2.599885610057505E-002 Born 2 5.186175394288188E-005 CALCTMAT: IE= 21 ATOM: 4 energy: 21 (-6.338352685292220E-002,0.222855097749120) Born 0 766.683820207050 Born 1 2.617571667269864E-002 Born 2 5.272676277134547E-005 CALCTMAT: IE= 22 ATOM: 4 energy: 22 (-1.892677507995380E-002,0.222855097749120) Born 0 766.093632951124 Born 1 2.640896300225422E-002 Born 2 5.374754868879535E-005 CALCTMAT: IE= 23 ATOM: 4 energy: 23 (2.448243036337455E-002,0.222855097749120) Born 0 766.651008784587 Born 1 2.669371040433897E-002 Born 2 5.491722174125005E-005 CALCTMAT: IE= 24 ATOM: 4 energy: 24 (6.643878968033681E-002,0.222855097749120) Born 0 768.016540594576 Born 1 2.701789159916495E-002 Born 2 5.621293392846976E-005 CALCTMAT: IE= 25 ATOM: 4 energy: 25 (0.106550568000408,0.222855097749120) Born 0 769.628722565088 Born 1 2.736037209782352E-002 Born 2 5.758997904236808E-005 CALCTMAT: IE= 26 ATOM: 4 energy: 26 (0.144443252967314,0.222855097749120) Born 0 770.711351566689 Born 1 2.769042452547128E-002 Born 2 5.897840414344362E-005 CALCTMAT: IE= 27 ATOM: 4 energy: 27 (0.179763051576513,0.222855097749120) Born 0 770.353680162611 Born 1 2.797001935176745E-002 Born 2 6.028590512331594E-005 CALCTMAT: IE= 28 ATOM: 4 energy: 28 (0.212180193668817,0.222855097749120) Born 0 767.687276643405 Born 1 2.816008289371513E-002 Born 2 6.141020833163418E-005 CALCTMAT: IE= 29 ATOM: 4 energy: 29 (0.241392011369283,0.222855097749120) Born 0 762.143516532845 Born 1 2.823042823931681E-002 Born 2 6.226117036095834E-005 CALCTMAT: IE= 30 ATOM: 4 energy: 30 (0.267125766070420,0.222855097749120) Born 0 753.709977971694 Born 1 2.817049233858851E-002 Born 2 6.278697300066813E-005 CALCTMAT: IE= 31 ATOM: 4 energy: 31 (0.289141197617493,0.222855097749120) Born 0 743.059868334121 Born 1 2.799594810256722E-002 Born 2 6.299322397155339E-005 CALCTMAT: IE= 32 ATOM: 4 energy: 32 (0.307232775632700,0.222855097749120) Born 0 731.465493030338 Born 1 2.774716538278028E-002 Born 2 6.294442235308568E-005 CALCTMAT: IE= 33 ATOM: 4 energy: 33 (0.321231648792639,0.222855097749120) Born 0 720.519339097109 Born 1 2.747962569093272E-002 Born 2 6.274590603877176E-005 CALCTMAT: IE= 34 ATOM: 4 energy: 34 (0.331007383433024,0.222855097749120) Born 0 711.784393632646 Born 1 2.725053258724679E-002 Born 2 6.251455018440462E-005 CALCTMAT: IE= 35 ATOM: 4 energy: 35 (0.336470901399400,0.222855097749120) Born 0 706.498820262210 Born 1 2.710663803698591E-002 Born 2 6.234989139794627E-005 CALCTMAT: IE= 36 ATOM: 4 energy: 36 (0.355556179948770,0.222855097749120) Born 0 685.716749355507 Born 1 2.651134292353900E-002 Born 2 6.156418253161401E-005 CALCTMAT: IE= 37 ATOM: 4 energy: 37 (0.416619083241359,0.222855097749120) Born 0 596.296469171202 Born 1 2.364235989172094E-002 Born 2 5.674579571402456E-005 CALCTMAT: IE= 38 ATOM: 4 energy: 38 (0.476354816003847,0.222855097749120) Born 0 487.027924237824 Born 1 1.977660208942084E-002 Born 2 4.920730927182856E-005 CALCTMAT: IE= 39 ATOM: 4 energy: 39 (0.489761629391708,0.206936876481326) Born 0 473.458849186563 Born 1 1.960796995711808E-002 Born 2 4.977961698455090E-005 CALCTMAT: IE= 40 ATOM: 4 energy: 40 (0.489761629391708,0.175100433945737) Born 0 503.009926061755 Born 1 2.148001253262351E-002 Born 2 5.575626962379483E-005 CALCTMAT: IE= 41 ATOM: 4 energy: 41 (0.489761629391708,0.143263991410149) Born 0 544.201793054055 Born 1 2.396936359832239E-002 Born 2 6.349789660271809E-005 CALCTMAT: IE= 42 ATOM: 4 energy: 42 (0.489761629391708,0.111427548874560) Born 0 602.057860231479 Born 1 2.731328528352943E-002 Born 2 7.366072096010394E-005 CALCTMAT: IE= 43 ATOM: 4 energy: 43 (0.489761629391708,7.959110633897150E-002) Born 0 682.632418704548 Born 1 3.178454403621495E-002 Born 2 8.699376677651895E-005 CALCTMAT: IE= 44 ATOM: 4 energy: 44 (0.489761629391708,4.775466380338290E-002) Born 0 788.945674604647 Born 1 3.747679085273189E-002 Born 2 1.037202663579059E-004 CALCTMAT: IE= 45 ATOM: 4 energy: 45 (0.489761629391708,1.591822126779430E-002) Born 0 906.106584718306 Born 1 4.354307980938256E-002 Born 2 1.213303890418636E-004 atom: 5 CALCTMAT: IE= 1 ATOM: 5 energy: 1 (-0.600000000000000,2.511614065458324E-002) Born 0 689.416456353723 Born 1 2.819501224521614E-002 Born 2 1.243173702144508E-004 CALCTMAT: IE= 2 ATOM: 5 energy: 2 (-0.600000000000000,0.111427548874560) Born 0 689.730563376744 Born 1 2.822052087095675E-002 Born 2 1.246767929334957E-004 CALCTMAT: IE= 3 ATOM: 5 energy: 3 (-0.600000000000000,0.197738957094537) Born 0 690.437398001549 Born 1 2.828127424448618E-002 Born 2 1.254982561910899E-004 CALCTMAT: IE= 4 ATOM: 5 energy: 4 (-0.598717088007692,0.222855097749120) Born 0 690.254530893837 Born 1 2.828546649361210E-002 Born 2 1.257026337272688E-004 CALCTMAT: IE= 5 ATOM: 5 energy: 5 (-0.593253570041316,0.222855097749120) Born 0 688.293535036915 Born 1 2.820137709242111E-002 Born 2 1.252203339449272E-004 CALCTMAT: IE= 6 ATOM: 5 energy: 6 (-0.583477835400931,0.222855097749120) Born 0 684.794890128579 Born 1 2.805122524145551E-002 Born 2 1.243582574719694E-004 CALCTMAT: IE= 7 ATOM: 5 energy: 7 (-0.569478962240993,0.222855097749120) Born 0 679.807324844719 Born 1 2.783688750274862E-002 Born 2 1.231256978703049E-004 CALCTMAT: IE= 8 ATOM: 5 energy: 8 (-0.551387384225785,0.222855097749120) Born 0 673.400607477302 Born 1 2.756105659132868E-002 Born 2 1.215360329922468E-004 CALCTMAT: IE= 9 ATOM: 5 energy: 9 (-0.529371952678712,0.222855097749120) Born 0 665.663201706797 Born 1 2.722715008416906E-002 Born 2 1.196062721951693E-004 CALCTMAT: IE= 10 ATOM: 5 energy: 10 (-0.503638197977575,0.222855097749120) Born 0 656.700072054305 Born 1 2.683922818870824E-002 Born 2 1.173566941265860E-004 CALCTMAT: IE= 11 ATOM: 5 energy: 11 (-0.474426380277110,0.222855097749120) Born 0 646.630214776686 Born 1 2.640190247474473E-002 Born 2 1.148104912423555E-004 CALCTMAT: IE= 12 ATOM: 5 energy: 12 (-0.442009238184805,0.222855097749120) Born 0 635.583973577636 Born 1 2.592023854157095E-002 Born 2 1.119934721917391E-004 CALCTMAT: IE= 13 ATOM: 5 energy: 13 (-0.406689439575606,0.222855097749120) Born 0 623.700238570035 Born 1 2.539965789265227E-002 Born 2 1.089339102857009E-004 CALCTMAT: IE= 14 ATOM: 5 energy: 14 (-0.368796754608700,0.222855097749120) Born 0 611.123632703848 Born 1 2.484584561723336E-002 Born 2 1.056626735148056E-004 CALCTMAT: IE= 15 ATOM: 5 energy: 15 (-0.328684976288629,0.222855097749120) Born 0 598.001787904119 Born 1 2.426467217437100E-002 Born 2 1.022138446064970E-004 CALCTMAT: IE= 16 ATOM: 5 energy: 16 (-0.286728616971667,0.222855097749120) Born 0 584.482807572719 Born 1 2.366214013223102E-002 Born 2 9.862614640188930E-005 CALCTMAT: IE= 17 ATOM: 5 energy: 17 (-0.243319411528338,0.222855097749120) Born 0 570.713004758557 Born 1 2.304437036920656E-002 Born 2 9.494561086714507E-005 CALCTMAT: IE= 18 ATOM: 5 energy: 18 (-0.198862659755370,0.222855097749120) Born 0 556.834997171941 Born 1 2.241764612105318E-002 Born 2 9.122995368123631E-005 CALCTMAT: IE= 19 ATOM: 5 energy: 19 (-0.153773442161510,0.222855097749120) Born 0 542.986229641612 Born 1 2.178853255413354E-002 Born 2 8.755464188589832E-005 CALCTMAT: IE= 20 ATOM: 5 energy: 20 (-0.108472744446782,0.222855097749120) Born 0 529.297972213944 Born 1 2.116406949826402E-002 Born 2 8.401874531570742E-005 CALCTMAT: IE= 21 ATOM: 5 energy: 21 (-6.338352685292220E-002,0.222855097749120) Born 0 515.894782818447 Born 1 2.055196712796646E-002 Born 2 8.074442275654492E-005 CALCTMAT: IE= 22 ATOM: 5 energy: 22 (-1.892677507995380E-002,0.222855097749120) Born 0 502.894290205225 Born 1 1.996060723854274E-002 Born 2 7.786001283298235E-005 CALCTMAT: IE= 23 ATOM: 5 energy: 23 (2.448243036337455E-002,0.222855097749120) Born 0 490.406955708276 Born 1 1.939857706968514E-002 Born 2 7.546400065496397E-005 CALCTMAT: IE= 24 ATOM: 5 energy: 24 (6.643878968033681E-002,0.222855097749120) Born 0 478.535379810494 Born 1 1.887368899681977E-002 Born 2 7.359014896764847E-005 CALCTMAT: IE= 25 ATOM: 5 energy: 25 (0.106550568000408,0.222855097749120) Born 0 467.372980059924 Born 1 1.839192870338901E-002 Born 2 7.220295553052421E-005 CALCTMAT: IE= 26 ATOM: 5 energy: 26 (0.144443252967314,0.222855097749120) Born 0 457.002388918031 Born 1 1.795692624691648E-002 Born 2 7.122384868356832E-005 CALCTMAT: IE= 27 ATOM: 5 energy: 27 (0.179763051576513,0.222855097749120) Born 0 447.494210142640 Born 1 1.757011082616011E-002 Born 2 7.056269443956466E-005 CALCTMAT: IE= 28 ATOM: 5 energy: 28 (0.212180193668817,0.222855097749120) Born 0 438.906592535232 Born 1 1.723126852277000E-002 Born 2 7.013717703903192E-005 CALCTMAT: IE= 29 ATOM: 5 energy: 29 (0.241392011369283,0.222855097749120) Born 0 431.285698755381 Born 1 1.693916775021252E-002 Born 2 6.987970354939034E-005 CALCTMAT: IE= 30 ATOM: 5 energy: 30 (0.267125766070420,0.222855097749120) Born 0 424.666873017056 Born 1 1.669207403295477E-002 Born 2 6.973756262649158E-005 CALCTMAT: IE= 31 ATOM: 5 energy: 31 (0.289141197617493,0.222855097749120) Born 0 419.076216638585 Born 1 1.648811338805290E-002 Born 2 6.967072239171963E-005 CALCTMAT: IE= 32 ATOM: 5 energy: 32 (0.307232775632700,0.222855097749120) Born 0 414.532300268691 Born 1 1.632550621292755E-002 Born 2 6.964932655582308E-005 CALCTMAT: IE= 33 ATOM: 5 energy: 33 (0.321231648792639,0.222855097749120) Born 0 411.047802891098 Born 1 1.620270810601909E-002 Born 2 6.965158381842694E-005 CALCTMAT: IE= 34 ATOM: 5 energy: 34 (0.331007383433024,0.222855097749120) Born 0 408.630912672276 Born 1 1.611848890763352E-002 Born 2 6.966217976335077E-005 CALCTMAT: IE= 35 ATOM: 5 energy: 35 (0.336470901399400,0.222855097749120) Born 0 407.286056254724 Born 1 1.607196138971087E-002 Born 2 6.967116571466026E-005 CALCTMAT: IE= 36 ATOM: 5 energy: 36 (0.355556179948770,0.222855097749120) Born 0 402.621597868394 Born 1 1.591242279551859E-002 Born 2 6.971876378362041E-005 CALCTMAT: IE= 37 ATOM: 5 energy: 37 (0.416619083241359,0.222855097749120) Born 0 388.050537040454 Born 1 1.543178843213519E-002 Born 2 7.001658485081061E-005 CALCTMAT: IE= 38 ATOM: 5 energy: 38 (0.476354816003847,0.222855097749120) Born 0 374.321943347478 Born 1 1.500201464063163E-002 Born 2 7.047466559498785E-005 CALCTMAT: IE= 39 ATOM: 5 energy: 39 (0.489761629391708,0.206936876481326) Born 0 370.632833315085 Born 1 1.482814323390017E-002 Born 2 7.004124838105870E-005 CALCTMAT: IE= 40 ATOM: 5 energy: 40 (0.489761629391708,0.175100433945737) Born 0 369.267147291151 Born 1 1.465942846183287E-002 Born 2 6.892701389032671E-005 CALCTMAT: IE= 41 ATOM: 5 energy: 41 (0.489761629391708,0.143263991410149) Born 0 367.891193768124 Born 1 1.448547180473527E-002 Born 2 6.780712157610506E-005 CALCTMAT: IE= 42 ATOM: 5 energy: 42 (0.489761629391708,0.111427548874560) Born 0 366.502435038887 Born 1 1.430610155802379E-002 Born 2 6.668623725164852E-005 CALCTMAT: IE= 43 ATOM: 5 energy: 43 (0.489761629391708,7.959110633897150E-002) Born 0 365.097983089938 Born 1 1.412118543424734E-002 Born 2 6.556945597564222E-005 CALCTMAT: IE= 44 ATOM: 5 energy: 44 (0.489761629391708,4.775466380338290E-002) Born 0 363.674556019004 Born 1 1.393064179783176E-002 Born 2 6.446214669109602E-005 CALCTMAT: IE= 45 ATOM: 5 energy: 45 (0.489761629391708,1.591822126779430E-002) Born 0 362.228434144944 Born 1 1.373445092793216E-002 Born 2 6.336975632274235E-005 atom: 5 CALCTMAT: IE= 1 ATOM: 5 energy: 1 (-0.600000000000000,2.511614065458324E-002) Born 0 689.416456394003 Born 1 2.819501270512431E-002 Born 2 1.243173741444313E-004 CALCTMAT: IE= 2 ATOM: 5 energy: 2 (-0.600000000000000,0.111427548874560) Born 0 689.730563416922 Born 1 2.822052133125255E-002 Born 2 1.246767968749388E-004 CALCTMAT: IE= 3 ATOM: 5 energy: 3 (-0.600000000000000,0.197738957094537) Born 0 690.437398041500 Born 1 2.828127470573491E-002 Born 2 1.254982601579311E-004 CALCTMAT: IE= 4 ATOM: 5 energy: 4 (-0.598717088007692,0.222855097749120) Born 0 690.254530933699 Born 1 2.828546695491246E-002 Born 2 1.257026376995262E-004 CALCTMAT: IE= 5 ATOM: 5 energy: 5 (-0.593253570041316,0.222855097749120) Born 0 688.293535076773 Born 1 2.820137755235891E-002 Born 2 1.252203379028702E-004 CALCTMAT: IE= 6 ATOM: 5 energy: 6 (-0.583477835400931,0.222855097749120) Born 0 684.794890168432 Born 1 2.805122569896319E-002 Born 2 1.243582614025727E-004 CALCTMAT: IE= 7 ATOM: 5 energy: 7 (-0.569478962240993,0.222855097749120) Born 0 679.807324884564 Born 1 2.783688795679054E-002 Born 2 1.231257017617900E-004 CALCTMAT: IE= 8 ATOM: 5 energy: 8 (-0.551387384225785,0.222855097749120) Born 0 673.400607517138 Born 1 2.756105704090910E-002 Born 2 1.215360368344478E-004 CALCTMAT: IE= 9 ATOM: 5 energy: 9 (-0.529371952678712,0.222855097749120) Born 0 665.663201746626 Born 1 2.722715052834447E-002 Born 2 1.196062759763294E-004 CALCTMAT: IE= 10 ATOM: 5 energy: 10 (-0.503638197977575,0.222855097749120) Born 0 656.700072094128 Born 1 2.683922862660630E-002 Born 2 1.173566978369205E-004 CALCTMAT: IE= 11 ATOM: 5 energy: 11 (-0.474426380277110,0.222855097749120) Born 0 646.630214816509 Born 1 2.640190290557825E-002 Born 2 1.148104948729770E-004 CALCTMAT: IE= 12 ATOM: 5 energy: 12 (-0.442009238184805,0.222855097749120) Born 0 635.583973617463 Born 1 2.592023896461049E-002 Born 2 1.119934757334675E-004 CALCTMAT: IE= 13 ATOM: 5 energy: 13 (-0.406689439575606,0.222855097749120) Born 0 623.700238609876 Born 1 2.539965830727435E-002 Born 2 1.089339137313087E-004 CALCTMAT: IE= 14 ATOM: 5 energy: 14 (-0.368796754608700,0.222855097749120) Born 0 611.123632743712 Born 1 2.484584602290652E-002 Born 2 1.056626768573611E-004 CALCTMAT: IE= 15 ATOM: 5 energy: 15 (-0.328684976288629,0.222855097749120) Born 0 598.001787944020 Born 1 2.426467257064773E-002 Born 2 1.022138478417882E-004 CALCTMAT: IE= 16 ATOM: 5 energy: 16 (-0.286728616971667,0.222855097749120) Born 0 584.482807612670 Born 1 2.366214051876772E-002 Born 2 9.862614952391746E-005 CALCTMAT: IE= 17 ATOM: 5 energy: 17 (-0.243319411528338,0.222855097749120) Born 0 570.713004798575 Born 1 2.304437074575955E-002 Born 2 9.494561387343319E-005 CALCTMAT: IE= 18 ATOM: 5 energy: 18 (-0.198862659755370,0.222855097749120) Born 0 556.834997212044 Born 1 2.241764648748005E-002 Born 2 9.122995657096291E-005 CALCTMAT: IE= 19 ATOM: 5 energy: 19 (-0.153773442161510,0.222855097749120) Born 0 542.986229681820 Born 1 2.178853291039920E-002 Born 2 8.755464466020709E-005 CALCTMAT: IE= 20 ATOM: 5 energy: 20 (-0.108472744446782,0.222855097749120) Born 0 529.297972254274 Born 1 2.116406984444407E-002 Born 2 8.401874797886215E-005 CALCTMAT: IE= 21 ATOM: 5 energy: 21 (-6.338352685292220E-002,0.222855097749120) Born 0 515.894782858914 Born 1 2.055196746425476E-002 Born 2 8.074442531689708E-005 CALCTMAT: IE= 22 ATOM: 5 energy: 22 (-1.892677507995380E-002,0.222855097749120) Born 0 502.894290245841 Born 1 1.996060756526950E-002 Born 2 7.786001530271514E-005 CALCTMAT: IE= 23 ATOM: 5 energy: 23 (2.448243036337455E-002,0.222855097749120) Born 0 490.406955749048 Born 1 1.939857738733466E-002 Born 2 7.546400304901873E-005 CALCTMAT: IE= 24 ATOM: 5 energy: 24 (6.643878968033681E-002,0.222855097749120) Born 0 478.535379851420 Born 1 1.887368930597597E-002 Born 2 7.359015130282536E-005 CALCTMAT: IE= 25 ATOM: 5 energy: 25 (0.106550568000408,0.222855097749120) Born 0 467.372980100994 Born 1 1.839192900474762E-002 Born 2 7.220295782227885E-005 CALCTMAT: IE= 26 ATOM: 5 energy: 26 (0.144443252967314,0.222855097749120) Born 0 457.002388959228 Born 1 1.795692654122593E-002 Born 2 7.122385094387184E-005 CALCTMAT: IE= 27 ATOM: 5 energy: 27 (0.179763051576513,0.222855097749120) Born 0 447.494210183941 Born 1 1.757011111419662E-002 Born 2 7.056269667901552E-005 CALCTMAT: IE= 28 ATOM: 5 energy: 28 (0.212180193668817,0.222855097749120) Born 0 438.906592576613 Born 1 1.723126880530252E-002 Born 2 7.013717926485374E-005 CALCTMAT: IE= 29 ATOM: 5 energy: 29 (0.241392011369283,0.222855097749120) Born 0 431.285698796818 Born 1 1.693916802800052E-002 Born 2 6.987970576697148E-005 CALCTMAT: IE= 30 ATOM: 5 energy: 30 (0.267125766070420,0.222855097749120) Born 0 424.666873058526 Born 1 1.669207430672120E-002 Born 2 6.973756483940303E-005 CALCTMAT: IE= 31 ATOM: 5 energy: 31 (0.289141197617493,0.222855097749120) Born 0 419.076216680073 Born 1 1.648811365850205E-002 Born 2 6.967072460251666E-005 CALCTMAT: IE= 32 ATOM: 5 energy: 32 (0.307232775632700,0.222855097749120) Born 0 414.532300310183 Born 1 1.632550648072610E-002 Born 2 6.964932876569477E-005 CALCTMAT: IE= 33 ATOM: 5 energy: 33 (0.321231648792639,0.222855097749120) Born 0 411.047802932588 Born 1 1.620270837181658E-002 Born 2 6.965158602817908E-005 CALCTMAT: IE= 34 ATOM: 5 energy: 34 (0.331007383433024,0.222855097749120) Born 0 408.630912713761 Born 1 1.611848917206194E-002 Born 2 6.966218197306281E-005 CALCTMAT: IE= 35 ATOM: 5 energy: 35 (0.336470901399400,0.222855097749120) Born 0 407.286056296206 Born 1 1.607196165337693E-002 Born 2 6.967116792501557E-005 CALCTMAT: IE= 36 ATOM: 5 energy: 36 (0.355556179948770,0.222855097749120) Born 0 402.621597909855 Born 1 1.591242305658130E-002 Born 2 6.971876599520577E-005 CALCTMAT: IE= 37 ATOM: 5 energy: 37 (0.416619083241359,0.222855097749120) Born 0 388.050537081778 Born 1 1.543178868534439E-002 Born 2 7.001658707098663E-005 CALCTMAT: IE= 38 ATOM: 5 energy: 38 (0.476354816003847,0.222855097749120) Born 0 374.321943388555 Born 1 1.500201488680268E-002 Born 2 7.047466782884206E-005 CALCTMAT: IE= 39 ATOM: 5 energy: 39 (0.489761629391708,0.206936876481326) Born 0 370.632833356490 Born 1 1.482814347727757E-002 Born 2 7.004125060133172E-005 CALCTMAT: IE= 40 ATOM: 5 energy: 40 (0.489761629391708,0.175100433945737) Born 0 369.267147333367 Born 1 1.465942870255282E-002 Born 2 6.892701607622702E-005 CALCTMAT: IE= 41 ATOM: 5 energy: 41 (0.489761629391708,0.143263991410149) Born 0 367.891193811173 Born 1 1.448547204271458E-002 Born 2 6.780712372759854E-005 CALCTMAT: IE= 42 ATOM: 5 energy: 42 (0.489761629391708,0.111427548874560) Born 0 366.502435082790 Born 1 1.430610179317733E-002 Born 2 6.668623936895824E-005 CALCTMAT: IE= 43 ATOM: 5 energy: 43 (0.489761629391708,7.959110633897150E-002) Born 0 365.097983134719 Born 1 1.412118566648404E-002 Born 2 6.556945805867761E-005 CALCTMAT: IE= 44 ATOM: 5 energy: 44 (0.489761629391708,4.775466380338290E-002) Born 0 363.674556064687 Born 1 1.393064202706235E-002 Born 2 6.446214874013830E-005 CALCTMAT: IE= 45 ATOM: 5 energy: 45 (0.489761629391708,1.591822126779430E-002) Born 0 362.228434191558 Born 1 1.373445115406111E-002 Born 2 6.336975833841602E-005 atom: 6 CALCTMAT: IE= 1 ATOM: 6 energy: 1 (-0.600000000000000,2.511614065458324E-002) Born 0 685.746514175373 Born 1 1.886393913982633E-002 Born 2 3.110349748845975E-005 CALCTMAT: IE= 2 ATOM: 6 energy: 2 (-0.600000000000000,0.111427548874560) Born 0 686.069328670212 Born 1 1.882058350406388E-002 Born 2 3.086019542885866E-005 CALCTMAT: IE= 3 ATOM: 6 energy: 3 (-0.600000000000000,0.197738957094537) Born 0 686.795610301614 Born 1 1.878811679789336E-002 Born 2 3.063490996918360E-005 CALCTMAT: IE= 4 ATOM: 6 energy: 4 (-0.598717088007692,0.222855097749120) Born 0 686.620516084033 Born 1 1.876899827398951E-002 Born 2 3.055389739106660E-005 CALCTMAT: IE= 5 ATOM: 6 energy: 5 (-0.593253570041316,0.222855097749120) Born 0 684.660252660985 Born 1 1.871919759307732E-002 Born 2 3.047345561426526E-005 CALCTMAT: IE= 6 ATOM: 6 energy: 6 (-0.583477835400931,0.222855097749120) Born 0 681.162882446395 Born 1 1.863031288659116E-002 Born 2 3.032988040516556E-005 CALCTMAT: IE= 7 ATOM: 6 energy: 7 (-0.569478962240993,0.222855097749120) Born 0 676.177061555673 Born 1 1.850352411960070E-002 Born 2 3.012507220849422E-005 CALCTMAT: IE= 8 ATOM: 6 energy: 8 (-0.551387384225785,0.222855097749120) Born 0 669.772454970408 Born 1 1.834052339464297E-002 Born 2 2.986175165147275E-005 CALCTMAT: IE= 9 ATOM: 6 energy: 9 (-0.529371952678712,0.222855097749120) Born 0 662.037394611022 Born 1 1.814345884263465E-002 Born 2 2.954336432098645E-005 CALCTMAT: IE= 10 ATOM: 6 energy: 10 (-0.503638197977575,0.222855097749120) Born 0 653.076687524987 Born 1 1.791488293980643E-002 Born 2 2.917399179635943E-005 CALCTMAT: IE= 11 ATOM: 6 energy: 11 (-0.474426380277110,0.222855097749120) Born 0 643.009150178483 Born 1 1.765769416992785E-002 Born 2 2.875825117902693E-005 CALCTMAT: IE= 12 ATOM: 6 energy: 12 (-0.442009238184805,0.222855097749120) Born 0 631.964928305920 Born 1 1.737507319266804E-002 Born 2 2.830118514085034E-005 CALCTMAT: IE= 13 ATOM: 6 energy: 13 (-0.406689439575606,0.222855097749120) Born 0 620.082700882584 Born 1 1.707041565739264E-002 Born 2 2.780814632647129E-005 CALCTMAT: IE= 14 ATOM: 6 energy: 14 (-0.368796754608700,0.222855097749120) Born 0 607.506872662190 Born 1 1.674726397990154E-002 Born 2 2.728467884308467E-005 CALCTMAT: IE= 15 ATOM: 6 energy: 15 (-0.328684976288629,0.222855097749120) Born 0 594.384857908749 Born 1 1.640924046780120E-002 Born 2 2.673640208811020E-005 CALCTMAT: IE= 16 ATOM: 6 energy: 16 (-0.286728616971667,0.222855097749120) Born 0 580.864552604026 Born 1 1.605998435729832E-002 Born 2 2.616890062687168E-005 CALCTMAT: IE= 17 ATOM: 6 energy: 17 (-0.243319411528338,0.222855097749120) Born 0 567.092085415850 Born 1 1.570309589971091E-002 Born 2 2.558762929610506E-005 CALCTMAT: IE= 18 ATOM: 6 energy: 18 (-0.198862659755370,0.222855097749120) Born 0 553.209930030263 Born 1 1.534209210488188E-002 Born 2 2.499784909876052E-005 CALCTMAT: IE= 19 ATOM: 6 energy: 19 (-0.153773442161510,0.222855097749120) Born 0 539.355451224291 Born 1 1.498038160066275E-002 Born 2 2.440462584234444E-005 CALCTMAT: IE= 20 ATOM: 6 energy: 20 (-0.108472744446782,0.222855097749120) Born 0 525.659934224970 Born 1 1.462126932424241E-002 Born 2 2.381294113169844E-005 CALCTMAT: IE= 21 ATOM: 6 energy: 21 (-6.338352685292220E-002,0.222855097749120) Born 0 512.248084728694 Born 1 1.426799858190294E-002 Born 2 2.322795550858298E-005 CALCTMAT: IE= 22 ATOM: 6 energy: 22 (-1.892677507995380E-002,0.222855097749120) Born 0 499.237846016726 Born 1 1.392381288992456E-002 Born 2 2.265534627331260E-005 CALCTMAT: IE= 23 ATOM: 6 energy: 23 (2.448243036337455E-002,0.222855097749120) Born 0 486.740170832701 Born 1 1.359197302724939E-002 Born 2 2.210142285100104E-005 CALCTMAT: IE= 24 ATOM: 6 energy: 24 (6.643878968033681E-002,0.222855097749120) Born 0 474.858288911595 Born 1 1.327566111707622E-002 Born 2 2.157271345950199E-005 CALCTMAT: IE= 25 ATOM: 6 energy: 25 (0.106550568000408,0.222855097749120) Born 0 463.686290606294 Born 1 1.297780167492407E-002 Born 2 2.107519678131956E-005 CALCTMAT: IE= 26 ATOM: 6 energy: 26 (0.144443252967314,0.222855097749120) Born 0 453.307403612057 Born 1 1.270091371241048E-002 Born 2 2.061372836027237E-005 CALCTMAT: IE= 27 ATOM: 6 energy: 27 (0.179763051576513,0.222855097749120) Born 0 443.792646714501 Born 1 1.244705814289115E-002 Born 2 2.019192284233568E-005 CALCTMAT: IE= 28 ATOM: 6 energy: 28 (0.212180193668817,0.222855097749120) Born 0 435.200350033831 Born 1 1.221785939463366E-002 Born 2 1.981233295489064E-005 CALCTMAT: IE= 29 ATOM: 6 energy: 29 (0.241392011369283,0.222855097749120) Born 0 427.576623643869 Born 1 1.201455960458543E-002 Born 2 1.947670231529126E-005 CALCTMAT: IE= 30 ATOM: 6 energy: 30 (0.267125766070420,0.222855097749120) Born 0 420.956565022881 Born 1 1.183808104800230E-002 Born 2 1.918618588552232E-005 CALCTMAT: IE= 31 ATOM: 6 energy: 31 (0.289141197617493,0.222855097749120) Born 0 415.365896147320 Born 1 1.168908727599845E-002 Born 2 1.894151969735926E-005 CALCTMAT: IE= 32 ATOM: 6 energy: 32 (0.307232775632700,0.222855097749120) Born 0 410.822743602830 Born 1 1.156803925691914E-002 Born 2 1.874314808866068E-005 CALCTMAT: IE= 33 ATOM: 6 energy: 33 (0.321231648792639,0.222855097749120) Born 0 407.339341405018 Born 1 1.147524442222591E-002 Born 2 1.859131952078133E-005 CALCTMAT: IE= 34 ATOM: 6 energy: 34 (0.331007383433024,0.222855097749120) Born 0 404.923485809030 Born 1 1.141089656145369E-002 Born 2 1.848615699568037E-005 CALCTMAT: IE= 35 ATOM: 6 energy: 35 (0.336470901399400,0.222855097749120) Born 0 403.579306367264 Born 1 1.137509639431224E-002 Born 2 1.842769220514714E-005 CALCTMAT: IE= 36 ATOM: 6 energy: 36 (0.355556179948770,0.222855097749120) Born 0 398.917780944467 Born 1 1.125095929519888E-002 Born 2 1.822519917917774E-005 CALCTMAT: IE= 37 ATOM: 6 energy: 37 (0.416619083241359,0.222855097749120) Born 0 384.362304271878 Born 1 1.086348189797634E-002 Born 2 1.759539420919053E-005 CALCTMAT: IE= 38 ATOM: 6 energy: 38 (0.476354816003847,0.222855097749120) Born 0 370.658528281386 Born 1 1.049882165175826E-002 Born 2 1.700558981726155E-005 CALCTMAT: IE= 39 ATOM: 6 energy: 39 (0.489761629391708,0.206936876481326) Born 0 366.942368077830 Born 1 1.039983024612563E-002 Born 2 1.684957109176486E-005 CALCTMAT: IE= 40 ATOM: 6 energy: 40 (0.489761629391708,0.175100433945737) Born 0 365.507603165904 Born 1 1.036122493729729E-002 Born 2 1.679402633114762E-005 CALCTMAT: IE= 41 ATOM: 6 energy: 41 (0.489761629391708,0.143263991410149) Born 0 364.060901387509 Born 1 1.032203263871426E-002 Born 2 1.673672676240981E-005 CALCTMAT: IE= 42 ATOM: 6 energy: 42 (0.489761629391708,0.111427548874560) Born 0 362.599591694402 Born 1 1.028216922910563E-002 Born 2 1.667750559188315E-005 CALCTMAT: IE= 43 ATOM: 6 energy: 43 (0.489761629391708,7.959110633897150E-002) Born 0 361.120634273846 Born 1 1.024154213880059E-002 Born 2 1.661618921882145E-005 CALCTMAT: IE= 44 ATOM: 6 energy: 44 (0.489761629391708,4.775466380338290E-002) Born 0 359.620575235036 Born 1 1.020004958112680E-002 Born 2 1.655259796798756E-005 CALCTMAT: IE= 45 ATOM: 6 energy: 45 (0.489761629391708,1.591822126779430E-002) Born 0 358.095501239845 Born 1 1.015757971796845E-002 Born 2 1.648654630027824E-005 atom: 6 CALCTMAT: IE= 1 ATOM: 6 energy: 1 (-0.600000000000000,2.511614065458324E-002) Born 0 685.746514176913 Born 1 1.886393913724136E-002 Born 2 3.110349749438511E-005 CALCTMAT: IE= 2 ATOM: 6 energy: 2 (-0.600000000000000,0.111427548874560) Born 0 686.069328671746 Born 1 1.882058350147610E-002 Born 2 3.086019542648089E-005 CALCTMAT: IE= 3 ATOM: 6 energy: 3 (-0.600000000000000,0.197738957094537) Born 0 686.795610303135 Born 1 1.878811679530345E-002 Born 2 3.063490998170112E-005 CALCTMAT: IE= 4 ATOM: 6 energy: 4 (-0.598717088007692,0.222855097749120) Born 0 686.620516085549 Born 1 1.876899827141192E-002 Born 2 3.055389740716914E-005 CALCTMAT: IE= 5 ATOM: 6 energy: 5 (-0.593253570041316,0.222855097749120) Born 0 684.660252662502 Born 1 1.871919759049455E-002 Born 2 3.047345563664824E-005 CALCTMAT: IE= 6 ATOM: 6 energy: 6 (-0.583477835400931,0.222855097749120) Born 0 681.162882447916 Born 1 1.863031288400865E-002 Born 2 3.032988043469169E-005 CALCTMAT: IE= 7 ATOM: 6 energy: 7 (-0.569478962240993,0.222855097749120) Born 0 676.177061557197 Born 1 1.850352411703005E-002 Born 2 3.012507224271830E-005 CALCTMAT: IE= 8 ATOM: 6 energy: 8 (-0.551387384225785,0.222855097749120) Born 0 669.772454971937 Born 1 1.834052339207994E-002 Born 2 2.986175167356568E-005 CALCTMAT: IE= 9 ATOM: 6 energy: 9 (-0.529371952678712,0.222855097749120) Born 0 662.037394612559 Born 1 1.814345884012363E-002 Born 2 2.954336434807375E-005 CALCTMAT: IE= 10 ATOM: 6 energy: 10 (-0.503638197977575,0.222855097749120) Born 0 653.076687526531 Born 1 1.791488293733824E-002 Born 2 2.917399180781847E-005 CALCTMAT: IE= 11 ATOM: 6 energy: 11 (-0.474426380277110,0.222855097749120) Born 0 643.009150180036 Born 1 1.765769416748386E-002 Born 2 2.875825119306207E-005 CALCTMAT: IE= 12 ATOM: 6 energy: 12 (-0.442009238184805,0.222855097749120) Born 0 631.964928307484 Born 1 1.737507319026825E-002 Born 2 2.830118516737660E-005 CALCTMAT: IE= 13 ATOM: 6 energy: 13 (-0.406689439575606,0.222855097749120) Born 0 620.082700884160 Born 1 1.707041565505134E-002 Born 2 2.780814634397746E-005 CALCTMAT: IE= 14 ATOM: 6 energy: 14 (-0.368796754608700,0.222855097749120) Born 0 607.506872663777 Born 1 1.674726397761997E-002 Born 2 2.728467884717725E-005 CALCTMAT: IE= 15 ATOM: 6 energy: 15 (-0.328684976288629,0.222855097749120) Born 0 594.384857910352 Born 1 1.640924046558101E-002 Born 2 2.673640208047155E-005 CALCTMAT: IE= 16 ATOM: 6 energy: 16 (-0.286728616971667,0.222855097749120) Born 0 580.864552605645 Born 1 1.605998435514948E-002 Born 2 2.616890063091000E-005 CALCTMAT: IE= 17 ATOM: 6 energy: 17 (-0.243319411528338,0.222855097749120) Born 0 567.092085417485 Born 1 1.570309589756591E-002 Born 2 2.558762931101970E-005 CALCTMAT: IE= 18 ATOM: 6 energy: 18 (-0.198862659755370,0.222855097749120) Born 0 553.209930031915 Born 1 1.534209210279869E-002 Born 2 2.499784911807882E-005 CALCTMAT: IE= 19 ATOM: 6 energy: 19 (-0.153773442161510,0.222855097749120) Born 0 539.355451225962 Born 1 1.498038159865635E-002 Born 2 2.440462583903862E-005 CALCTMAT: IE= 20 ATOM: 6 energy: 20 (-0.108472744446782,0.222855097749120) Born 0 525.659934226660 Born 1 1.462126932227134E-002 Born 2 2.381294116548474E-005 CALCTMAT: IE= 21 ATOM: 6 energy: 21 (-6.338352685292220E-002,0.222855097749120) Born 0 512.248084730404 Born 1 1.426799857999867E-002 Born 2 2.322795552718765E-005 CALCTMAT: IE= 22 ATOM: 6 energy: 22 (-1.892677507995380E-002,0.222855097749120) Born 0 499.237846018457 Born 1 1.392381288805548E-002 Born 2 2.265534629376166E-005 CALCTMAT: IE= 23 ATOM: 6 energy: 23 (2.448243036337455E-002,0.222855097749120) Born 0 486.740170834452 Born 1 1.359197302543605E-002 Born 2 2.210142286974691E-005 CALCTMAT: IE= 24 ATOM: 6 energy: 24 (6.643878968033681E-002,0.222855097749120) Born 0 474.858288913365 Born 1 1.327566111531416E-002 Born 2 2.157271348256368E-005 CALCTMAT: IE= 25 ATOM: 6 energy: 25 (0.106550568000408,0.222855097749120) Born 0 463.686290608084 Born 1 1.297780167320632E-002 Born 2 2.107519678293685E-005 CALCTMAT: IE= 26 ATOM: 6 energy: 26 (0.144443252967314,0.222855097749120) Born 0 453.307403613863 Born 1 1.270091371073186E-002 Born 2 2.061372838781561E-005 CALCTMAT: IE= 27 ATOM: 6 energy: 27 (0.179763051576513,0.222855097749120) Born 0 443.792646716322 Born 1 1.244705814127861E-002 Born 2 2.019192284158234E-005 CALCTMAT: IE= 28 ATOM: 6 energy: 28 (0.212180193668817,0.222855097749120) Born 0 435.200350035664 Born 1 1.221785939300438E-002 Born 2 1.981233298029748E-005 CALCTMAT: IE= 29 ATOM: 6 energy: 29 (0.241392011369283,0.222855097749120) Born 0 427.576623645711 Born 1 1.201455960301569E-002 Born 2 1.947670231117501E-005 CALCTMAT: IE= 30 ATOM: 6 energy: 30 (0.267125766070420,0.222855097749120) Born 0 420.956565024731 Born 1 1.183808104646643E-002 Born 2 1.918618588527795E-005 CALCTMAT: IE= 31 ATOM: 6 energy: 31 (0.289141197617493,0.222855097749120) Born 0 415.365896149177 Born 1 1.168908727448642E-002 Born 2 1.894151969611665E-005 CALCTMAT: IE= 32 ATOM: 6 energy: 32 (0.307232775632700,0.222855097749120) Born 0 410.822743604691 Born 1 1.156803925541711E-002 Born 2 1.874314807646788E-005 CALCTMAT: IE= 33 ATOM: 6 energy: 33 (0.321231648792639,0.222855097749120) Born 0 407.339341406881 Born 1 1.147524442072001E-002 Born 2 1.859131953552884E-005 CALCTMAT: IE= 34 ATOM: 6 energy: 34 (0.331007383433024,0.222855097749120) Born 0 404.923485810896 Born 1 1.141089655996975E-002 Born 2 1.848615700479788E-005 CALCTMAT: IE= 35 ATOM: 6 energy: 35 (0.336470901399400,0.222855097749120) Born 0 403.579306369130 Born 1 1.137509639284598E-002 Born 2 1.842769222094094E-005 CALCTMAT: IE= 36 ATOM: 6 energy: 36 (0.355556179948770,0.222855097749120) Born 0 398.917780946337 Born 1 1.125095929374834E-002 Born 2 1.822519917823302E-005 CALCTMAT: IE= 37 ATOM: 6 energy: 37 (0.416619083241359,0.222855097749120) Born 0 384.362304273752 Born 1 1.086348189657859E-002 Born 2 1.759539423582288E-005 CALCTMAT: IE= 38 ATOM: 6 energy: 38 (0.476354816003847,0.222855097749120) Born 0 370.658528283257 Born 1 1.049882165042569E-002 Born 2 1.700558982307968E-005 CALCTMAT: IE= 39 ATOM: 6 energy: 39 (0.489761629391708,0.206936876481326) Born 0 366.942368079723 Born 1 1.039983024479535E-002 Born 2 1.684957111431584E-005 CALCTMAT: IE= 40 ATOM: 6 energy: 40 (0.489761629391708,0.175100433945737) Born 0 365.507603167844 Born 1 1.036122493597526E-002 Born 2 1.679402633546583E-005 CALCTMAT: IE= 41 ATOM: 6 energy: 41 (0.489761629391708,0.143263991410149) Born 0 364.060901389498 Born 1 1.032203263737994E-002 Born 2 1.673672679414357E-005 CALCTMAT: IE= 42 ATOM: 6 energy: 42 (0.489761629391708,0.111427548874560) Born 0 362.599591696441 Born 1 1.028216922779874E-002 Born 2 1.667750560218262E-005 CALCTMAT: IE= 43 ATOM: 6 energy: 43 (0.489761629391708,7.959110633897150E-002) Born 0 361.120634275936 Born 1 1.024154213748821E-002 Born 2 1.661618922318597E-005 CALCTMAT: IE= 44 ATOM: 6 energy: 44 (0.489761629391708,4.775466380338290E-002) Born 0 359.620575237179 Born 1 1.020004957981802E-002 Born 2 1.655259798754324E-005 CALCTMAT: IE= 45 ATOM: 6 energy: 45 (0.489761629391708,1.591822126779430E-002) Born 0 358.095501242045 Born 1 1.015757971668763E-002 Born 2 1.648654632203717E-005 TBREF: GREF for energy: 1 -0.60000000 0.02511614 TBREF: GREF for energy: 2 -0.60000000 0.11142755 TBREF: GREF for energy: 3 -0.60000000 0.19773896 TBREF: GREF for energy: 4 -0.59871709 0.22285510 TBREF: GREF for energy: 5 -0.59325357 0.22285510 TBREF: GREF for energy: 6 -0.58347784 0.22285510 TBREF: GREF for energy: 7 -0.56947896 0.22285510 TBREF: GREF for energy: 8 -0.55138738 0.22285510 TBREF: GREF for energy: 9 -0.52937195 0.22285510 TBREF: GREF for energy: 10 -0.50363820 0.22285510 TBREF: GREF for energy: 11 -0.47442638 0.22285510 TBREF: GREF for energy: 12 -0.44200924 0.22285510 TBREF: GREF for energy: 13 -0.40668944 0.22285510 TBREF: GREF for energy: 14 -0.36879675 0.22285510 TBREF: GREF for energy: 15 -0.32868498 0.22285510 TBREF: GREF for energy: 16 -0.28672862 0.22285510 TBREF: GREF for energy: 17 -0.24331941 0.22285510 TBREF: GREF for energy: 18 -0.19886266 0.22285510 TBREF: GREF for energy: 19 -0.15377344 0.22285510 TBREF: GREF for energy: 20 -0.10847274 0.22285510 TBREF: GREF for energy: 21 -0.06338353 0.22285510 TBREF: GREF for energy: 22 -0.01892678 0.22285510 TBREF: GREF for energy: 23 0.02448243 0.22285510 TBREF: GREF for energy: 24 0.06643879 0.22285510 TBREF: GREF for energy: 25 0.10655057 0.22285510 TBREF: GREF for energy: 26 0.14444325 0.22285510 TBREF: GREF for energy: 27 0.17976305 0.22285510 TBREF: GREF for energy: 28 0.21218019 0.22285510 TBREF: GREF for energy: 29 0.24139201 0.22285510 TBREF: GREF for energy: 30 0.26712577 0.22285510 TBREF: GREF for energy: 31 0.28914120 0.22285510 TBREF: GREF for energy: 32 0.30723278 0.22285510 TBREF: GREF for energy: 33 0.32123165 0.22285510 TBREF: GREF for energy: 34 0.33100738 0.22285510 TBREF: GREF for energy: 35 0.33647090 0.22285510 TBREF: GREF for energy: 36 0.35555618 0.22285510 TBREF: GREF for energy: 37 0.41661908 0.22285510 TBREF: GREF for energy: 38 0.47635482 0.22285510 TBREF: GREF for energy: 39 0.48976163 0.20693688 TBREF: GREF for energy: 40 0.48976163 0.17510043 TBREF: GREF for energy: 41 0.48976163 0.14326399 TBREF: GREF for energy: 42 0.48976163 0.11142755 TBREF: GREF for energy: 43 0.48976163 0.07959111 TBREF: GREF for energy: 44 0.48976163 0.04775466 TBREF: GREF for energy: 45 0.48976163 0.01591822 =============================================================================== < KKR1a finished > =============================================================================== =============================================================================== Inversion algorithm used : BANDED MATRIX (slab) =============================================================================== ************ IE = 1 ENERGY = -0.600000 0.025116 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 2 ENERGY = -0.600000 0.111428 KMESH = 3 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 3 ENERGY = -0.600000 0.197739 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 4 ENERGY = -0.598717 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 5 ENERGY = -0.593254 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 6 ENERGY = -0.583478 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 7 ENERGY = -0.569479 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 8 ENERGY = -0.551387 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 9 ENERGY = -0.529372 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 10 ENERGY = -0.503638 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 11 ENERGY = -0.474426 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 12 ENERGY = -0.442009 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 13 ENERGY = -0.406689 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 14 ENERGY = -0.368797 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 15 ENERGY = -0.328685 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 16 ENERGY = -0.286729 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 17 ENERGY = -0.243319 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 18 ENERGY = -0.198863 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 19 ENERGY = -0.153773 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 20 ENERGY = -0.108473 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 21 ENERGY = -0.063384 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 22 ENERGY = -0.018927 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 23 ENERGY = 0.024482 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 24 ENERGY = 0.066439 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 25 ENERGY = 0.106551 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 26 ENERGY = 0.144443 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 27 ENERGY = 0.179763 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 28 ENERGY = 0.212180 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 29 ENERGY = 0.241392 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 30 ENERGY = 0.267126 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 31 ENERGY = 0.289141 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 32 ENERGY = 0.307233 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 33 ENERGY = 0.321232 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 34 ENERGY = 0.331007 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 35 ENERGY = 0.336471 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 36 ENERGY = 0.355556 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 37 ENERGY = 0.416619 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 38 ENERGY = 0.476355 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 39 ENERGY = 0.489762 0.206937 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 40 ENERGY = 0.489762 0.175100 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 41 ENERGY = 0.489762 0.143264 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 42 ENERGY = 0.489762 0.111428 KMESH = 3 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 43 ENERGY = 0.489762 0.079591 KMESH = 3 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 44 ENERGY = 0.489762 0.047755 KMESH = 2 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 45 ENERGY = 0.489762 0.015918 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 1 ENERGY = -0.600000 0.025116 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 2 ENERGY = -0.600000 0.111428 KMESH = 3 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 3 ENERGY = -0.600000 0.197739 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 4 ENERGY = -0.598717 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 5 ENERGY = -0.593254 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 6 ENERGY = -0.583478 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 7 ENERGY = -0.569479 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 8 ENERGY = -0.551387 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 9 ENERGY = -0.529372 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 10 ENERGY = -0.503638 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 11 ENERGY = -0.474426 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 12 ENERGY = -0.442009 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 13 ENERGY = -0.406689 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 14 ENERGY = -0.368797 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 15 ENERGY = -0.328685 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 16 ENERGY = -0.286729 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 17 ENERGY = -0.243319 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 18 ENERGY = -0.198863 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 19 ENERGY = -0.153773 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 20 ENERGY = -0.108473 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 21 ENERGY = -0.063384 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 22 ENERGY = -0.018927 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 23 ENERGY = 0.024482 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 24 ENERGY = 0.066439 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 25 ENERGY = 0.106551 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 26 ENERGY = 0.144443 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 27 ENERGY = 0.179763 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 28 ENERGY = 0.212180 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 29 ENERGY = 0.241392 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 30 ENERGY = 0.267126 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 31 ENERGY = 0.289141 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 32 ENERGY = 0.307233 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 33 ENERGY = 0.321232 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 34 ENERGY = 0.331007 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 35 ENERGY = 0.336471 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 36 ENERGY = 0.355556 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 37 ENERGY = 0.416619 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 38 ENERGY = 0.476355 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 39 ENERGY = 0.489762 0.206937 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 40 ENERGY = 0.489762 0.175100 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 41 ENERGY = 0.489762 0.143264 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 42 ENERGY = 0.489762 0.111428 KMESH = 3 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 43 ENERGY = 0.489762 0.079591 KMESH = 3 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 44 ENERGY = 0.489762 0.047755 KMESH = 2 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 45 ENERGY = 0.489762 0.015918 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| 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1 1.039983024479535E-002 Born 2 1.684957111431584E-005 energy 40 (0.489761629391708,0.175100433945737) Born 0 365.507603167844 Born 1 1.036122493597526E-002 Born 2 1.679402633546583E-005 energy 41 (0.489761629391708,0.143263991410149) Born 0 364.060901389498 Born 1 1.032203263737994E-002 Born 2 1.673672679414357E-005 energy 42 (0.489761629391708,0.111427548874560) Born 0 362.599591696441 Born 1 1.028216922779874E-002 Born 2 1.667750560218262E-005 energy 43 (0.489761629391708,7.959110633897150E-002) Born 0 361.120634275936 Born 1 1.024154213748821E-002 Born 2 1.661618922318597E-005 energy 44 (0.489761629391708,4.775466380338290E-002) Born 0 359.620575237179 Born 1 1.020004957981802E-002 Born 2 1.655259798754324E-005 energy 45 (0.489761629391708,1.591822126779430E-002) Born 0 358.095501242045 Born 1 1.015757971668763E-002 Born 2 1.648654632203717E-005 ############################################################################## l-decomposed valence charges and magnetic moments ############################################################################## ATOM Ne spin dn Ne spin up m_spin ================================================= 1 s = 0.00133594 0.00133594 0.0000 p = 0.00057376 0.00057376 0.0000 d = 0.00010673 0.00010673 0.0000 ns -0.00000222 -0.00000222 0.0000 ------------------------------------ TOT 0.00201421 0.00201421 0.0000 0.00402842 =========================================== 2 s = 0.05818271 0.05818271 0.0000 p = 0.03951179 0.03951179 0.0000 d = 0.01718170 0.01718170 -0.0000 ns 0.00011144 0.00011144 0.0000 ------------------------------------ TOT 0.11498764 0.11498764 0.0000 0.22997528 =========================================== 3 s = 0.29819774 0.29819774 0.0000 p = 0.26182538 0.26182538 0.0000 d = 3.25778940 3.25778928 -0.0000 ns -0.00377531 -0.00377531 -0.0000 ------------------------------------ TOT 3.81403721 3.81403710 -0.0000 7.62807431 =========================================== 4 s = 0.29819774 0.29819774 0.0000 p = 0.26182538 0.26182538 0.0000 d = 3.25778940 3.25778928 -0.0000 ns -0.00377531 -0.00377531 -0.0000 ------------------------------------ TOT 3.81403721 3.81403710 -0.0000 7.62807431 =========================================== 5 s = 0.05818271 0.05818271 0.0000 p = 0.03951179 0.03951179 0.0000 d = 0.01718170 0.01718170 -0.0000 ns 0.00011144 0.00011144 0.0000 ------------------------------------ TOT 0.11498764 0.11498764 0.0000 0.22997528 =========================================== 6 s = 0.00133594 0.00133594 0.0000 p = 0.00057376 0.00057376 0.0000 d = 0.00010673 0.00010673 0.0000 ns -0.00000222 -0.00000222 0.0000 ------------------------------------ TOT 0.00201421 0.00201421 0.0000 0.00402842 ############################################################################## Sum of valence charges of atoms (local summation) 15.7241560269317 ############################################################################## CORE STATES ############################################################################## nuclear charge 0.000000 core charge = 0.000000 nuclear charge 0.000000 core charge = 0.000000 nuclear charge 26.000000 core charge = 18.000000 nuclear charge 26.000000 core charge = 18.000000 nuclear charge 0.000000 core charge = 0.000000 nuclear charge 0.000000 core charge = 0.000000 ############################################################################## =============================================================================== < KKR1c finished > =============================================================================== ******************************************************************************* ****** ITERATION : 10 OUT OF 10 ****** ******************************************************************************* Atom 1 charge in wigner seitz cell = 0.004028 spin moment in wigner seitz cell = 0.000000 ============================================================================= Atom 2 charge in wigner seitz cell = 0.229975 spin moment in wigner seitz cell = 0.000000 ============================================================================= Atom 3 charge in wigner seitz cell = 25.628074 spin moment in wigner seitz cell = -0.000000 ============================================================================= Atom 4 charge in wigner seitz cell = 25.628074 spin moment in wigner seitz cell = -0.000000 ============================================================================= Atom 5 charge in wigner seitz cell = 0.229975 spin moment in wigner seitz cell = 0.000000 ============================================================================= Atom 6 charge in wigner seitz cell = 0.004028 spin moment in wigner seitz cell = 0.000000 +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ITERATION 10 charge neutrality in unit cell = -0.275844 TOTAL mag. moment in unit cell = -0.000000 old E Fermi 0.4897616294 Delta E_F = -0.30523538E-02 new E FERMI 0.4928139832 DOS(E_F) = 15.061817 +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ =============================================================================== INTERFACE MADELUNG POTENTIALS ATOM Delta_Q MONOPOLE DIPOLE --------------------------------------------- 1 0.004028 1.025924D-01 1.257587D-03 2 0.229975 -1.577514D-01 5.103884D-02 3 -0.371926 -8.512884D-03 3.562002D-02 4 -0.371926 -8.512884D-03 -3.562002D-02 5 0.229975 -1.577514D-01 -5.103884D-02 6 0.004028 1.025924D-01 -1.257587D-03 --------------------------------------------- =============================================================================== in espcb: 1 0 5 3 in espcb: 2 0 5 3 in espcb: 3 0 5 3 in espcb: 4 1 5 3 in espcb: 5 1 5 3 in espcb: 1 0 6 3 in espcb: 2 0 6 3 in espcb: 3 0 6 3 in espcb: 4 1 6 3 in espcb: 5 1 6 3 in espcb: 1 0 7 4 in espcb: 2 0 7 4 in espcb: 3 0 7 4 in espcb: 4 1 7 4 in espcb: 5 1 7 4 in espcb: 1 0 8 4 in espcb: 2 0 8 4 in espcb: 3 0 8 4 in espcb: 4 1 8 4 in espcb: 5 1 8 4 SPHERE : read LEBEDEV mesh Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Vacancies are ignored for VBC VOL INT. 54.244587223 VAV INT. -49.069765998 VMT ZERO 0.904602072 =============================================================================== MIXSTR 1.000000000000000E-002 rms-error for atom 1 :v+ + v- = 3.1264D-01 , v+ - v- = 5.7030D-12 rms-error non spherical contribution for atom 1 :v+ + v- = 3.2836D-02 , v+ - v- = 5.6279D-12 rms-error for atom 2 :v+ + v- = 9.2533D-02 , v+ - v- = 6.7183D-11 rms-error non spherical contribution for atom 2 :v+ + v- = 1.3126D-01 , v+ - v- = 6.4613D-11 rms-error for atom 3 :v+ + v- = 1.5846D-01 , v+ - v- = 5.9049D-07 rms-error non spherical contribution for atom 3 :v+ + v- = 1.4353D-01 , v+ - v- = 2.7843D-10 rms-error for atom 4 :v+ + v- = 1.5846D-01 , v+ - v- = 5.9049D-07 rms-error non spherical contribution for atom 4 :v+ + v- = 1.4353D-01 , v+ - v- = 2.7843D-10 rms-error for atom 5 :v+ + v- = 9.2533D-02 , v+ - v- = 6.7184D-11 rms-error non spherical contribution for atom 5 :v+ + v- = 1.3126D-01 , v+ - v- = 6.4613D-11 rms-error for atom 6 :v+ + v- = 3.1264D-01 , v+ - v- = 5.7030D-12 rms-error non spherical contribution for atom 6 :v+ + v- = 3.2836D-02 , v+ - v- = 5.6280D-12 ------------------------------------------------------------------------------- ITERATION 10 average rms-error : v+ + v- = 2.3827D-01 v+ - v- = 3.4092D-07 ------------------------------------------------------------------------------- mixing factor used : 1.00D-02 =============================================================================== ================================ TOTAL ENERGIES =============================== Total energies atom 1 ----------------------- single particle energies spin down core contribution : s = 0.00000000 valence contribution : s = 0.01183982 p = 0.00023995 d = 0.00005116 ns -0.00000172 single particle energies spin up core contribution : s = 0.00000000 valence contribution : s = 0.01183982 p = 0.00023995 d = 0.00005116 ns -0.00000172 -------------------------------------------------------------------- total contribution of the single particle energies : 0.02425843 band energy per atom : 0.0242584336 coulomb contribution : 0 0.00023092 1 -0.00000354 2 -0.00000101 3 -0.00000010 4 -0.00000023 -------------------------------------------------------------------- tot. coulomb contribution : 0.00022604 ex.-cor. contribution : 0 -0.00031575 1 -0.00010964 2 -0.00000412 3 0.00000100 4 0.00000029 -------------------------------------------------------------------- tot. ex.-cor. contribution : -0.00042823 eff. pot. contribution : -0.00244999 total double counting contribution : -0.00265218 Total contribution of atom 1 = 0.02160625 ---------------------------------------------------------------------- Total energies atom 2 ----------------------- single particle energies spin down core contribution : s = 0.00000000 valence contribution : s = 0.03418689 p = 0.01497639 d = 0.00654863 ns 0.00005606 single particle energies spin up core contribution : s = 0.00000000 valence contribution : s = 0.03418689 p = 0.01497639 d = 0.00654863 ns 0.00005606 -------------------------------------------------------------------- total contribution of the single particle energies : 0.11153592 band energy per atom : 0.1115359238 coulomb contribution : 0 0.00461217 1 -0.00673287 2 -0.00082771 3 0.00004404 4 0.00000795 -------------------------------------------------------------------- tot. coulomb contribution : -0.00289642 ex.-cor. contribution : 0 -0.05741419 1 -0.01804415 2 -0.00084070 3 0.00008006 4 -0.00006312 -------------------------------------------------------------------- tot. ex.-cor. contribution : -0.07628210 eff. pot. contribution : -0.11848898 total double counting contribution : -0.19766749 Total contribution of atom 2 = -0.08613157 ---------------------------------------------------------------------- Total energies atom 3 ----------------------- single particle energies spin down core contribution : s = -578.21898439 p = -161.58460485 valence contribution : s = 0.07545218 p = 0.08692119 d = 1.24259994 ns -0.00095040 single particle energies spin up core contribution : s = -578.21898912 p = -161.58460484 valence contribution : s = 0.07545218 p = 0.08692119 d = 1.24259989 ns -0.00095040 -------------------------------------------------------------------- total contribution of the single particle energies : -1476.79913743 band energy per atom : 2.8080457684 coulomb contribution : 0 1073.12881013 1 -0.00078130 2 -0.00031844 3 0.00007460 4 0.00093239 -------------------------------------------------------------------- tot. coulomb contribution : 1073.12871737 ex.-cor. contribution : 0 -107.42352220 1 -0.00858358 2 -0.00246734 3 -0.00065178 4 0.00316717 -------------------------------------------------------------------- tot. ex.-cor. contribution : -107.43205773 eff. pot. contribution : -2029.79091607 total double counting contribution : -1064.09425644 Total contribution of atom 3 = -2540.89339386 ---------------------------------------------------------------------- Total energies atom 4 ----------------------- single particle energies spin down core contribution : s = -578.21898439 p = -161.58460485 valence contribution : s = 0.07545218 p = 0.08692119 d = 1.24259994 ns -0.00095040 single particle energies spin up core contribution : s = -578.21898912 p = -161.58460484 valence contribution : s = 0.07545218 p = 0.08692119 d = 1.24259989 ns -0.00095040 -------------------------------------------------------------------- total contribution of the single particle energies : -1476.79913743 band energy per atom : 2.8080457684 coulomb contribution : 0 1073.12881013 1 -0.00078130 2 -0.00031844 3 0.00007460 4 0.00093239 -------------------------------------------------------------------- tot. coulomb contribution : 1073.12871737 ex.-cor. contribution : 0 -107.42352220 1 -0.00858358 2 -0.00246734 3 -0.00065178 4 0.00316717 -------------------------------------------------------------------- tot. ex.-cor. contribution : -107.43205773 eff. pot. contribution : -2029.79091607 total double counting contribution : -1064.09425644 Total contribution of atom 4 = -2540.89339386 ---------------------------------------------------------------------- Total energies atom 5 ----------------------- single particle energies spin down core contribution : s = 0.00000000 valence contribution : s = 0.03418689 p = 0.01497639 d = 0.00654863 ns 0.00005606 single particle energies spin up core contribution : s = 0.00000000 valence contribution : s = 0.03418689 p = 0.01497639 d = 0.00654863 ns 0.00005606 -------------------------------------------------------------------- total contribution of the single particle energies : 0.11153592 band energy per atom : 0.1115359238 coulomb contribution : 0 0.00461217 1 -0.00673287 2 -0.00082771 3 0.00004404 4 0.00000795 -------------------------------------------------------------------- tot. coulomb contribution : -0.00289642 ex.-cor. contribution : 0 -0.05741419 1 -0.01804415 2 -0.00084070 3 0.00008006 4 -0.00006312 -------------------------------------------------------------------- tot. ex.-cor. contribution : -0.07628210 eff. pot. contribution : -0.11848898 total double counting contribution : -0.19766749 Total contribution of atom 5 = -0.08613157 ---------------------------------------------------------------------- Total energies atom 6 ----------------------- single particle energies spin down core contribution : s = 0.00000000 valence contribution : s = 0.01183982 p = 0.00023995 d = 0.00005116 ns -0.00000172 single particle energies spin up core contribution : s = 0.00000000 valence contribution : s = 0.01183982 p = 0.00023995 d = 0.00005116 ns -0.00000172 -------------------------------------------------------------------- total contribution of the single particle energies : 0.02425843 band energy per atom : 0.0242584336 coulomb contribution : 0 0.00023092 1 -0.00000354 2 -0.00000101 3 -0.00000010 4 -0.00000023 -------------------------------------------------------------------- tot. coulomb contribution : 0.00022604 ex.-cor. contribution : 0 -0.00031575 1 -0.00010964 2 -0.00000412 3 0.00000100 4 0.00000029 -------------------------------------------------------------------- tot. ex.-cor. contribution : -0.00042823 eff. pot. contribution : -0.00244999 total double counting contribution : -0.00265218 Total contribution of atom 6 = 0.02160625 ---------------------------------------------------------------------- sum of band energies : 5.8876802517 ---------------------------------------------------------------------- ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TOTAL ENERGY in ryd. : -5081.91583836 eV : -69143.53051351 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PK!K)l;masci_tools/tests/files/kkr/kkr_run_slab_nosoc/output.2.txt# serial: kkrjm_v2.2-22-g4f8f5ff_openmp_20171208160428 atom: 1 CALCTMAT: IE= 1 ATOM: 1 energy: 1 (-0.600000000000000,2.511614065458324E-002) Born 0 686.079125123516 Born 1 1.889746549260167E-002 Born 2 3.085433775030918E-005 CALCTMAT: IE= 2 ATOM: 1 energy: 2 (-0.600000000000000,0.111427548874560) Born 0 686.401228291114 Born 1 1.885398467001680E-002 Born 2 3.061046101897918E-005 CALCTMAT: IE= 3 ATOM: 1 energy: 3 (-0.600000000000000,0.197738957094537) Born 0 687.125921153809 Born 1 1.882139005381187E-002 Born 2 3.038451910180078E-005 CALCTMAT: IE= 4 ATOM: 1 energy: 4 (-0.598721413022983,0.222855097749120) Born 0 686.951727917502 Born 1 1.880225436376221E-002 Born 2 3.030346340856529E-005 CALCTMAT: IE= 5 ATOM: 1 energy: 5 (-0.593276313934041,0.222855097749120) Born 0 684.997929462627 Born 1 1.875254001812222E-002 Born 2 3.022371177515644E-005 CALCTMAT: IE= 6 ATOM: 1 energy: 6 (-0.583533535725625,0.222855097749120) Born 0 681.512062399622 Born 1 1.866380879781690E-002 Born 2 3.008136881818557E-005 CALCTMAT: IE= 7 ATOM: 1 energy: 7 (-0.569581856247584,0.222855097749120) Born 0 676.542571110626 Born 1 1.853723763137374E-002 Born 2 2.987831927980021E-005 CALCTMAT: IE= 8 ATOM: 1 energy: 8 (-0.551551269439892,0.222855097749120) Born 0 670.158821548294 Born 1 1.837451435911394E-002 Born 2 2.961726153551572E-005 CALCTMAT: IE= 9 ATOM: 1 energy: 9 (-0.529610057386161,0.222855097749120) Born 0 662.448771888549 Born 1 1.817778182605720E-002 Born 2 2.930161280037728E-005 CALCTMAT: IE= 10 ATOM: 1 energy: 10 (-0.503963057570187,0.222855097749120) Born 0 653.516793763107 Born 1 1.794958641575240E-002 Born 2 2.893542111514274E-005 CALCTMAT: IE= 11 ATOM: 1 energy: 11 (-0.474849720169990,0.222855097749120) Born 0 643.481221082322 Born 1 1.769281995638991E-002 Born 2 2.852326559372807E-005 CALCTMAT: IE= 12 ATOM: 1 energy: 12 (-0.442541864323405,0.222855097749120) Born 0 632.471685285323 Born 1 1.741065615040056E-002 Born 2 2.807014750897351E-005 CALCTMAT: IE= 13 ATOM: 1 energy: 13 (-0.407341137536717,0.222855097749120) Born 0 620.626334808476 Born 1 1.710648365563464E-002 Born 2 2.758137550090511E-005 CALCTMAT: IE= 14 ATOM: 1 energy: 14 (-0.369576198231919,0.222855097749120) Born 0 608.089042397751 Born 1 1.678383812283907E-002 Born 2 2.706244836686287E-005 CALCTMAT: IE= 15 ATOM: 1 energy: 15 (-0.329599646689373,0.222855097749120) Born 0 595.006702048150 Born 1 1.644633555962573E-002 Born 2 2.651893969216744E-005 CALCTMAT: IE= 16 ATOM: 1 energy: 16 (-0.287784732691086,0.222855097749120) Born 0 581.526711944915 Born 1 1.609760955803539E-002 Born 2 2.595638885523568E-005 CALCTMAT: IE= 17 ATOM: 1 energy: 17 (-0.244521870471940,0.222855097749120) Born 0 567.794732653714 Born 1 1.574125547189831E-002 Born 2 2.538020663861643E-005 CALCTMAT: IE= 18 ATOM: 1 energy: 18 (-0.200214993462277,0.222855097749120) Born 0 553.952801906391 Born 1 1.538078603759546E-002 Born 2 2.479561121958230E-005 CALCTMAT: IE= 19 ATOM: 1 energy: 19 (-0.155277782831252,0.222855097749120) Born 0 540.137876921212 Born 1 1.501960567327222E-002 Born 2 2.420762483477131E-005 CALCTMAT: IE= 20 ATOM: 1 energy: 20 (-0.110129805031425,0.222855097749120) Born 0 526.480852793096 Born 1 1.466101387085017E-002 Born 2 2.362117954007782E-005 CALCTMAT: IE= 21 ATOM: 1 energy: 21 (-6.519259440040018E-002,0.222855097749120) Born 0 513.106045820809 Born 1 1.430824525697771E-002 Born 2 2.304137209748994E-005 CALCTMAT: IE= 22 ATOM: 1 energy: 22 (-2.088571739073730E-002,0.222855097749120) Born 0 500.130996020395 Born 1 1.396453014019785E-002 Born 2 2.247379668140293E-005 CALCTMAT: IE= 23 ATOM: 1 energy: 23 (2.237714482840941E-002,0.222855097749120) Born 0 487.666241919004 Born 1 1.363311368363818E-002 Born 2 2.192467074509369E-005 CALCTMAT: IE= 24 ATOM: 1 energy: 24 (6.419205882669649E-002,0.222855097749120) Born 0 475.814620999512 Born 1 1.331716558541509E-002 Born 2 2.140044721773418E-005 CALCTMAT: IE= 25 ATOM: 1 energy: 25 (0.104168610369242,0.222855097749120) Born 0 464.669907458029 Born 1 1.301960527520228E-002 Born 2 2.090706270514767E-005 CALCTMAT: IE= 26 ATOM: 1 energy: 26 (0.141933549674040,0.222855097749120) Born 0 454.315135902862 Born 1 1.274295348794475E-002 Born 2 2.044935751568749E-005 CALCTMAT: IE= 27 ATOM: 1 energy: 27 (0.177134276460728,0.222855097749120) Born 0 444.821272887116 Born 1 1.248927689216483E-002 Born 2 2.003094289767960E-005 CALCTMAT: IE= 28 ATOM: 1 energy: 28 (0.209442132307313,0.222855097749120) Born 0 436.246724866911 Born 1 1.226020755102544E-002 Born 2 1.965437133183077E-005 CALCTMAT: IE= 29 ATOM: 1 energy: 29 (0.238555469707510,0.222855097749120) Born 0 428.637776269525 Born 1 1.205699601224866E-002 Born 2 1.932138635804822E-005 CALCTMAT: IE= 30 ATOM: 1 energy: 30 (0.264202469523484,0.222855097749120) Born 0 422.029760377143 Born 1 1.188057313309522E-002 Born 2 1.903314364675674E-005 CALCTMAT: IE= 31 ATOM: 1 energy: 31 (0.286143681577216,0.222855097749120) Born 0 416.448661688218 Born 1 1.173161075879241E-002 Born 2 1.879038078544811E-005 CALCTMAT: IE= 32 ATOM: 1 energy: 32 (0.304174268384907,0.222855097749120) Born 0 411.912866812190 Born 1 1.161057745799150E-002 Born 2 1.859354449205417E-005 CALCTMAT: IE= 33 ATOM: 1 energy: 33 (0.318125947862948,0.222855097749120) Born 0 408.434844609113 Born 1 1.151778722331580E-002 Born 2 1.844288615446898E-005 CALCTMAT: IE= 34 ATOM: 1 energy: 34 (0.327868726071364,0.222855097749120) Born 0 406.022584519149 Born 1 1.145343909567746E-002 Born 2 1.833853162726970E-005 CALCTMAT: IE= 35 ATOM: 1 energy: 35 (0.333313825160306,0.222855097749120) Born 0 404.680356914689 Born 1 1.141763754200686E-002 Born 2 1.828051511693334E-005 CALCTMAT: IE= 36 ATOM: 1 energy: 36 (0.352394778694385,0.222855097749120) Born 0 400.010722357298 Born 1 1.129309923269436E-002 Born 2 1.807893971536110E-005 CALCTMAT: IE= 37 ATOM: 1 energy: 37 (0.413457681986974,0.222855097749120) Born 0 385.425010244382 Born 1 1.090424265026256E-002 Born 2 1.745185093148036E-005 CALCTMAT: IE= 38 ATOM: 1 energy: 38 (0.473193414749462,0.222855097749120) Born 0 371.690601137577 Born 1 1.053823232732976E-002 Born 2 1.686459395835152E-005 CALCTMAT: IE= 39 ATOM: 1 energy: 39 (0.486600228137323,0.206936876481326) Born 0 367.971723665336 Born 1 1.043904616027818E-002 Born 2 1.670968541873348E-005 CALCTMAT: IE= 40 ATOM: 1 energy: 40 (0.486600228137323,0.175100433945737) Born 0 366.545780112289 Born 1 1.040066284562331E-002 Born 2 1.665526658224007E-005 CALCTMAT: IE= 41 ATOM: 1 energy: 41 (0.486600228137323,0.143263991410149) Born 0 365.108294326282 Born 1 1.036170168465820E-002 Born 2 1.659911827276299E-005 CALCTMAT: IE= 42 ATOM: 1 energy: 42 (0.486600228137323,0.111427548874560) Born 0 363.656613321086 Born 1 1.032207870124389E-002 Born 2 1.654107422733173E-005 CALCTMAT: IE= 43 ATOM: 1 energy: 43 (0.486600228137323,7.959110633897150E-002) Born 0 362.187713663206 Born 1 1.028170144030801E-002 Born 2 1.648096176434691E-005 CALCTMAT: IE= 44 ATOM: 1 energy: 44 (0.486600228137323,4.775466380338290E-002) Born 0 360.698155216235 Born 1 1.024046818949327E-002 Born 2 1.641860238852204E-005 CALCTMAT: IE= 45 ATOM: 1 energy: 45 (0.486600228137323,1.591822126779430E-002) Born 0 359.184034675820 Born 1 1.019826712900910E-002 Born 2 1.635381207085076E-005 atom: 1 CALCTMAT: IE= 1 ATOM: 1 energy: 1 (-0.600000000000000,2.511614065458324E-002) Born 0 686.079125124965 Born 1 1.889746548970294E-002 Born 2 3.085433777187261E-005 CALCTMAT: IE= 2 ATOM: 1 energy: 2 (-0.600000000000000,0.111427548874560) Born 0 686.401228292558 Born 1 1.885398466713590E-002 Born 2 3.061046104099252E-005 CALCTMAT: IE= 3 ATOM: 1 energy: 3 (-0.600000000000000,0.197738957094537) Born 0 687.125921155240 Born 1 1.882139005091282E-002 Born 2 3.038451913011119E-005 CALCTMAT: IE= 4 ATOM: 1 energy: 4 (-0.598721413022983,0.222855097749120) Born 0 686.951727918928 Born 1 1.880225436086231E-002 Born 2 3.030346341579260E-005 CALCTMAT: IE= 5 ATOM: 1 energy: 5 (-0.593276313934041,0.222855097749120) Born 0 684.997929464054 Born 1 1.875254001525963E-002 Born 2 3.022371181504525E-005 CALCTMAT: IE= 6 ATOM: 1 energy: 6 (-0.583533535725625,0.222855097749120) Born 0 681.512062401053 Born 1 1.866380879493031E-002 Born 2 3.008136882275102E-005 CALCTMAT: IE= 7 ATOM: 1 energy: 7 (-0.569581856247584,0.222855097749120) Born 0 676.542571112061 Born 1 1.853723762852845E-002 Born 2 2.987831932413913E-005 CALCTMAT: IE= 8 ATOM: 1 energy: 8 (-0.551551269439892,0.222855097749120) Born 0 670.158821549734 Born 1 1.837451435628104E-002 Born 2 2.961726153439346E-005 CALCTMAT: IE= 9 ATOM: 1 energy: 9 (-0.529610057386161,0.222855097749120) Born 0 662.448771889995 Born 1 1.817778182328684E-002 Born 2 2.930161281335856E-005 CALCTMAT: IE= 10 ATOM: 1 energy: 10 (-0.503963057570187,0.222855097749120) Born 0 653.516793764560 Born 1 1.794958641300697E-002 Born 2 2.893542114294859E-005 CALCTMAT: IE= 11 ATOM: 1 energy: 11 (-0.474849720169990,0.222855097749120) Born 0 643.481221083783 Born 1 1.769281995372334E-002 Born 2 2.852326560424817E-005 CALCTMAT: IE= 12 ATOM: 1 energy: 12 (-0.442541864323405,0.222855097749120) Born 0 632.471685286794 Born 1 1.741065614774082E-002 Born 2 2.807014753385955E-005 CALCTMAT: IE= 13 ATOM: 1 energy: 13 (-0.407341137536717,0.222855097749120) Born 0 620.626334809959 Born 1 1.710648365305172E-002 Born 2 2.758137549559682E-005 CALCTMAT: IE= 14 ATOM: 1 energy: 14 (-0.369576198231919,0.222855097749120) Born 0 608.089042399244 Born 1 1.678383812028523E-002 Born 2 2.706244837552061E-005 CALCTMAT: IE= 15 ATOM: 1 energy: 15 (-0.329599646689373,0.222855097749120) Born 0 595.006702049659 Born 1 1.644633555713214E-002 Born 2 2.651893970601095E-005 CALCTMAT: IE= 16 ATOM: 1 energy: 16 (-0.287784732691086,0.222855097749120) Born 0 581.526711946438 Born 1 1.609760955561367E-002 Born 2 2.595638884254411E-005 CALCTMAT: IE= 17 ATOM: 1 energy: 17 (-0.244521870471940,0.222855097749120) Born 0 567.794732655252 Born 1 1.574125546953719E-002 Born 2 2.538020662782355E-005 CALCTMAT: IE= 18 ATOM: 1 energy: 18 (-0.200214993462277,0.222855097749120) Born 0 553.952801907946 Born 1 1.538078603527652E-002 Born 2 2.479561123494217E-005 CALCTMAT: IE= 19 ATOM: 1 energy: 19 (-0.155277782831252,0.222855097749120) Born 0 540.137876922784 Born 1 1.501960567099535E-002 Born 2 2.420762483133325E-005 CALCTMAT: IE= 20 ATOM: 1 energy: 20 (-0.110129805031425,0.222855097749120) Born 0 526.480852794687 Born 1 1.466101386864369E-002 Born 2 2.362117955207601E-005 CALCTMAT: IE= 21 ATOM: 1 energy: 21 (-6.519259440040018E-002,0.222855097749120) Born 0 513.106045822419 Born 1 1.430824525482561E-002 Born 2 2.304137210785215E-005 CALCTMAT: IE= 22 ATOM: 1 energy: 22 (-2.088571739073730E-002,0.222855097749120) Born 0 500.130996022025 Born 1 1.396453013808953E-002 Born 2 2.247379671400481E-005 CALCTMAT: IE= 23 ATOM: 1 energy: 23 (2.237714482840941E-002,0.222855097749120) Born 0 487.666241920653 Born 1 1.363311368160928E-002 Born 2 2.192467075582054E-005 CALCTMAT: IE= 24 ATOM: 1 energy: 24 (6.419205882669649E-002,0.222855097749120) Born 0 475.814621001179 Born 1 1.331716558342247E-002 Born 2 2.140044723802278E-005 CALCTMAT: IE= 25 ATOM: 1 energy: 25 (0.104168610369242,0.222855097749120) Born 0 464.669907459714 Born 1 1.301960527325130E-002 Born 2 2.090706271301891E-005 CALCTMAT: IE= 26 ATOM: 1 energy: 26 (0.141933549674040,0.222855097749120) Born 0 454.315135904563 Born 1 1.274295348604956E-002 Born 2 2.044935750535286E-005 CALCTMAT: IE= 27 ATOM: 1 energy: 27 (0.177134276460728,0.222855097749120) Born 0 444.821272888831 Born 1 1.248927689027969E-002 Born 2 2.003094293535002E-005 CALCTMAT: IE= 28 ATOM: 1 energy: 28 (0.209442132307313,0.222855097749120) Born 0 436.246724868638 Born 1 1.226020754919404E-002 Born 2 1.965437135010362E-005 CALCTMAT: IE= 29 ATOM: 1 energy: 29 (0.238555469707510,0.222855097749120) Born 0 428.637776271261 Born 1 1.205699601045201E-002 Born 2 1.932138637631270E-005 CALCTMAT: IE= 30 ATOM: 1 energy: 30 (0.264202469523484,0.222855097749120) Born 0 422.029760378886 Born 1 1.188057313134544E-002 Born 2 1.903314365859330E-005 CALCTMAT: IE= 31 ATOM: 1 energy: 31 (0.286143681577216,0.222855097749120) Born 0 416.448661689967 Born 1 1.173161075706541E-002 Born 2 1.879038077723515E-005 CALCTMAT: IE= 32 ATOM: 1 energy: 32 (0.304174268384907,0.222855097749120) Born 0 411.912866813943 Born 1 1.161057745628702E-002 Born 2 1.859354449092434E-005 CALCTMAT: IE= 33 ATOM: 1 energy: 33 (0.318125947862948,0.222855097749120) Born 0 408.434844610870 Born 1 1.151778722162097E-002 Born 2 1.844288613850055E-005 CALCTMAT: IE= 34 ATOM: 1 energy: 34 (0.327868726071364,0.222855097749120) Born 0 406.022584520907 Born 1 1.145343909398173E-002 Born 2 1.833853161959769E-005 CALCTMAT: IE= 35 ATOM: 1 energy: 35 (0.333313825160306,0.222855097749120) Born 0 404.680356916448 Born 1 1.141763754030929E-002 Born 2 1.828051512106807E-005 CALCTMAT: IE= 36 ATOM: 1 energy: 36 (0.352394778694385,0.222855097749120) Born 0 400.010722359060 Born 1 1.129309923101275E-002 Born 2 1.807893971714629E-005 CALCTMAT: IE= 37 ATOM: 1 energy: 37 (0.413457681986974,0.222855097749120) Born 0 385.425010246149 Born 1 1.090424264865989E-002 Born 2 1.745185093567773E-005 CALCTMAT: IE= 38 ATOM: 1 energy: 38 (0.473193414749462,0.222855097749120) Born 0 371.690601139341 Born 1 1.053823232578004E-002 Born 2 1.686459397098713E-005 CALCTMAT: IE= 39 ATOM: 1 energy: 39 (0.486600228137323,0.206936876481326) Born 0 367.971723667121 Born 1 1.043904615876753E-002 Born 2 1.670968540753972E-005 CALCTMAT: IE= 40 ATOM: 1 energy: 40 (0.486600228137323,0.175100433945737) Born 0 366.545780114119 Born 1 1.040066284408979E-002 Born 2 1.665526660255533E-005 CALCTMAT: IE= 41 ATOM: 1 energy: 41 (0.486600228137323,0.143263991410149) Born 0 365.108294328157 Born 1 1.036170168312228E-002 Born 2 1.659911827726893E-005 CALCTMAT: IE= 42 ATOM: 1 energy: 42 (0.486600228137323,0.111427548874560) Born 0 363.656613323009 Born 1 1.032207869973694E-002 Born 2 1.654107423754092E-005 CALCTMAT: IE= 43 ATOM: 1 energy: 43 (0.486600228137323,7.959110633897150E-002) Born 0 362.187713665178 Born 1 1.028170143880638E-002 Born 2 1.648096177937454E-005 CALCTMAT: IE= 44 ATOM: 1 energy: 44 (0.486600228137323,4.775466380338290E-002) Born 0 360.698155218257 Born 1 1.024046818798221E-002 Born 2 1.641860241251406E-005 CALCTMAT: IE= 45 ATOM: 1 energy: 45 (0.486600228137323,1.591822126779430E-002) Born 0 359.184034677894 Born 1 1.019826712752065E-002 Born 2 1.635381208550709E-005 atom: 2 CALCTMAT: IE= 1 ATOM: 2 energy: 1 (-0.600000000000000,2.511614065458324E-002) Born 0 689.506048285618 Born 1 2.634530476851331E-002 Born 2 1.084680748141774E-004 CALCTMAT: IE= 2 ATOM: 2 energy: 2 (-0.600000000000000,0.111427548874560) Born 0 689.819998590586 Born 1 2.636913484319410E-002 Born 2 1.087813947126403E-004 CALCTMAT: IE= 3 ATOM: 2 energy: 3 (-0.600000000000000,0.197738957094537) Born 0 690.526483084800 Born 1 2.642586352254479E-002 Born 2 1.094973407075225E-004 CALCTMAT: IE= 4 ATOM: 2 energy: 4 (-0.598721413022983,0.222855097749120) Born 0 690.345016819687 Born 1 2.642982943054865E-002 Born 2 1.096757457937604E-004 CALCTMAT: IE= 5 ATOM: 2 energy: 5 (-0.593276313934041,0.222855097749120) Born 0 688.390552896647 Born 1 2.635153751953269E-002 Born 2 1.092566487001365E-004 CALCTMAT: IE= 6 ATOM: 2 energy: 6 (-0.583533535725625,0.222855097749120) Born 0 684.903528416000 Born 1 2.621173695318103E-002 Born 2 1.085075391749679E-004 CALCTMAT: IE= 7 ATOM: 2 energy: 7 (-0.569581856247584,0.222855097749120) Born 0 679.932454923975 Born 1 2.601217355853836E-002 Born 2 1.074364876098682E-004 CALCTMAT: IE= 8 ATOM: 2 energy: 8 (-0.551551269439892,0.222855097749120) Born 0 673.546793988504 Born 1 2.575535261818864E-002 Born 2 1.060551120105386E-004 CALCTMAT: IE= 9 ATOM: 2 energy: 9 (-0.529610057386161,0.222855097749120) Born 0 665.834625720748 Born 1 2.544445404968165E-002 Born 2 1.043781853558869E-004 CALCTMAT: IE= 10 ATOM: 2 energy: 10 (-0.503963057570187,0.222855097749120) Born 0 656.900467467246 Born 1 2.508325605141890E-002 Born 2 1.024233215805160E-004 CALCTMAT: IE= 11 ATOM: 2 energy: 11 (-0.474849720169990,0.222855097749120) Born 0 646.862819478522 Born 1 2.467605034693533E-002 Born 2 1.002106669505788E-004 CALCTMAT: IE= 12 ATOM: 2 energy: 12 (-0.442541864323405,0.222855097749120) Born 0 635.851496316308 Born 1 2.422755176640172E-002 Born 2 9.776264060297616E-005 CALCTMAT: IE= 13 ATOM: 2 energy: 13 (-0.407341137536717,0.222855097749120) Born 0 624.004841671268 Born 1 2.374280703245525E-002 Born 2 9.510379971965778E-005 CALCTMAT: IE= 14 ATOM: 2 energy: 14 (-0.369576198231919,0.222855097749120) Born 0 611.466930008825 Born 1 2.322710882747970E-002 Born 2 9.226094489915945E-005 CALCTMAT: IE= 15 ATOM: 2 energy: 15 (-0.329599646689373,0.222855097749120) Born 0 598.384856475534 Born 1 2.268592275382788E-002 Born 2 8.926364306836606E-005 CALCTMAT: IE= 16 ATOM: 2 energy: 16 (-0.287784732691086,0.222855097749120) Born 0 584.906210870405 Born 1 2.212483710007660E-002 Born 2 8.614543540457349E-005 CALCTMAT: IE= 17 ATOM: 2 energy: 17 (-0.244521870471940,0.222855097749120) Born 0 571.176824040120 Born 1 2.154954860541909E-002 Born 2 8.294610165604217E-005 CALCTMAT: IE= 18 ATOM: 2 energy: 18 (-0.200214993462277,0.222855097749120) Born 0 557.338866755334 Born 1 2.096590089210619E-002 Born 2 7.971537357751463E-005 CALCTMAT: IE= 19 ATOM: 2 energy: 19 (-0.155277782831252,0.222855097749120) Born 0 543.529370403614 Born 1 2.037999164026164E-002 Born 2 7.651809809216288E-005 CALCTMAT: IE= 20 ATOM: 2 energy: 20 (-0.110129805031425,0.222855097749120) Born 0 529.879216816333 Born 1 1.979834681003354E-002 Born 2 7.343927488399192E-005 CALCTMAT: IE= 21 ATOM: 2 energy: 21 (-6.519259440040018E-002,0.222855097749120) Born 0 516.512587459348 Born 1 1.922809985298688E-002 Born 2 7.058384181393308E-005 CALCTMAT: IE= 22 ATOM: 2 energy: 22 (-2.088571739073730E-002,0.222855097749120) Born 0 503.546734500770 Born 1 1.867699953317829E-002 Born 2 6.806270077100100E-005 CALCTMAT: IE= 23 ATOM: 2 energy: 23 (2.237714482840941E-002,0.222855097749120) Born 0 491.091745627549 Born 1 1.815299752363420E-002 Born 2 6.596224695344030E-005 CALCTMAT: IE= 24 ATOM: 2 energy: 24 (6.419205882669649E-002,0.222855097749120) Born 0 479.249878936158 Born 1 1.766336191900336E-002 Born 2 6.431399519773172E-005 CALCTMAT: IE= 25 ATOM: 2 energy: 25 (0.104168610369242,0.222855097749120) Born 0 468.114285937736 Born 1 1.721370595233283E-002 Born 2 6.308945197601280E-005 CALCTMAT: IE= 26 ATOM: 2 energy: 26 (0.141933549674040,0.222855097749120) Born 0 457.767446306133 Born 1 1.680747904586454E-002 Born 2 6.222183638961393E-005 CALCTMAT: IE= 27 ATOM: 2 energy: 27 (0.177134276460728,0.222855097749120) Born 0 448.279934878681 Born 1 1.644608691667327E-002 Born 2 6.163332699725050E-005 CALCTMAT: IE= 28 ATOM: 2 energy: 28 (0.209442132307313,0.222855097749120) Born 0 439.709980621080 Born 1 1.612939505441106E-002 Born 2 6.125228224609778E-005 CALCTMAT: IE= 29 ATOM: 2 energy: 29 (0.238555469707510,0.222855097749120) Born 0 432.103906528916 Born 1 1.585630573086726E-002 Born 2 6.101961049119107E-005 CALCTMAT: IE= 30 ATOM: 2 energy: 30 (0.264202469523484,0.222855097749120) Born 0 425.497264985147 Born 1 1.562523819441442E-002 Born 2 6.088911514395030E-005 CALCTMAT: IE= 31 ATOM: 2 energy: 31 (0.286143681577216,0.222855097749120) Born 0 419.916383878155 Born 1 1.543447014219452E-002 Born 2 6.082566503863892E-005 CALCTMAT: IE= 32 ATOM: 2 energy: 32 (0.304174268384907,0.222855097749120) Born 0 415.380054900603 Born 1 1.528235878714486E-002 Born 2 6.080304090206544E-005 CALCTMAT: IE= 33 ATOM: 2 energy: 33 (0.318125947862948,0.222855097749120) Born 0 411.901154529016 Born 1 1.516747468776942E-002 Born 2 6.080209951310332E-005 CALCTMAT: IE= 34 ATOM: 2 energy: 34 (0.327868726071364,0.222855097749120) Born 0 409.488032142228 Born 1 1.508867733615297E-002 Born 2 6.080938521687343E-005 CALCTMAT: IE= 35 ATOM: 2 energy: 35 (0.333313825160306,0.222855097749120) Born 0 408.145231421838 Born 1 1.504514317221699E-002 Born 2 6.081615571719940E-005 CALCTMAT: IE= 36 ATOM: 2 energy: 36 (0.352394778694385,0.222855097749120) Born 0 403.473060500897 Born 1 1.489539387649548E-002 Born 2 6.085423694813530E-005 CALCTMAT: IE= 37 ATOM: 2 energy: 37 (0.413457681986974,0.222855097749120) Born 0 388.873453058586 Born 1 1.444414809491133E-002 Born 2 6.110513210310968E-005 CALCTMAT: IE= 38 ATOM: 2 energy: 38 (0.473193414749462,0.222855097749120) Born 0 375.116508585044 Born 1 1.404067226089115E-002 Born 2 6.149839956007814E-005 CALCTMAT: IE= 39 ATOM: 2 energy: 39 (0.486600228137323,0.206936876481326) Born 0 371.423073818849 Born 1 1.387774055083328E-002 Born 2 6.111623756170179E-005 CALCTMAT: IE= 40 ATOM: 2 energy: 40 (0.486600228137323,0.175100433945737) Born 0 370.061719343649 Born 1 1.371993347961478E-002 Born 2 6.013822524630372E-005 CALCTMAT: IE= 41 ATOM: 2 energy: 41 (0.486600228137323,0.143263991410149) Born 0 368.690379474513 Born 1 1.355719072011322E-002 Born 2 5.915503851050982E-005 CALCTMAT: IE= 42 ATOM: 2 energy: 42 (0.486600228137323,0.111427548874560) Born 0 367.306526467526 Born 1 1.338934696430588E-002 Born 2 5.817080476126816E-005 CALCTMAT: IE= 43 ATOM: 2 energy: 43 (0.486600228137323,7.959110633897150E-002) Born 0 365.907279705452 Born 1 1.321627384920446E-002 Born 2 5.719003836617823E-005 CALCTMAT: IE= 44 ATOM: 2 energy: 44 (0.486600228137323,4.775466380338290E-002) Born 0 364.489361138302 Born 1 1.303789071172066E-002 Born 2 5.621750239973351E-005 CALCTMAT: IE= 45 ATOM: 2 energy: 45 (0.486600228137323,1.591822126779430E-002) Born 0 363.049050286411 Born 1 1.294222295199314E-002 Born 2 5.525803359619118E-005 atom: 2 CALCTMAT: IE= 1 ATOM: 2 energy: 1 (-0.600000000000000,2.511614065458324E-002) Born 0 689.506048332011 Born 1 2.634530525552589E-002 Born 2 1.084680787470127E-004 CALCTMAT: IE= 2 ATOM: 2 energy: 2 (-0.600000000000000,0.111427548874560) Born 0 689.819998636869 Born 1 2.636913533060846E-002 Born 2 1.087813986565463E-004 CALCTMAT: IE= 3 ATOM: 2 energy: 3 (-0.600000000000000,0.197738957094537) Born 0 690.526483130841 Born 1 2.642586401096336E-002 Born 2 1.094973446768568E-004 CALCTMAT: IE= 4 ATOM: 2 energy: 4 (-0.598721413022983,0.222855097749120) Born 0 690.345016865630 Born 1 2.642982991902842E-002 Born 2 1.096757497698608E-004 CALCTMAT: IE= 5 ATOM: 2 energy: 5 (-0.593276313934041,0.222855097749120) Born 0 688.390552942580 Born 1 2.635153800657540E-002 Born 2 1.092566526602145E-004 CALCTMAT: IE= 6 ATOM: 2 energy: 6 (-0.583533535725625,0.222855097749120) Born 0 684.903528461914 Born 1 2.621173743766754E-002 Born 2 1.085075431086838E-004 CALCTMAT: IE= 7 ATOM: 2 energy: 7 (-0.569581856247584,0.222855097749120) Born 0 679.932454969864 Born 1 2.601217403936324E-002 Born 2 1.074364915045947E-004 CALCTMAT: IE= 8 ATOM: 2 energy: 8 (-0.551551269439892,0.222855097749120) Born 0 673.546794034363 Born 1 2.575535309430629E-002 Born 2 1.060551158554324E-004 CALCTMAT: IE= 9 ATOM: 2 energy: 9 (-0.529610057386161,0.222855097749120) Born 0 665.834625766574 Born 1 2.544445452010016E-002 Born 2 1.043781891393621E-004 CALCTMAT: IE= 10 ATOM: 2 energy: 10 (-0.503963057570187,0.222855097749120) Born 0 656.900467513035 Born 1 2.508325651521713E-002 Born 2 1.024233252933208E-004 CALCTMAT: IE= 11 ATOM: 2 energy: 11 (-0.474849720169990,0.222855097749120) Born 0 646.862819524276 Born 1 2.467605080326920E-002 Born 2 1.002106705831288E-004 CALCTMAT: IE= 12 ATOM: 2 energy: 12 (-0.442541864323405,0.222855097749120) Born 0 635.851496362031 Born 1 2.422755221452290E-002 Born 2 9.776264414690074E-005 CALCTMAT: IE= 13 ATOM: 2 energy: 13 (-0.407341137536717,0.222855097749120) Born 0 624.004841716965 Born 1 2.374280747169797E-002 Born 2 9.510380316778503E-005 CALCTMAT: IE= 14 ATOM: 2 energy: 14 (-0.369576198231919,0.222855097749120) Born 0 611.466930054504 Born 1 2.322710925726812E-002 Born 2 9.226094824441269E-005 CALCTMAT: IE= 15 ATOM: 2 energy: 15 (-0.329599646689373,0.222855097749120) Born 0 598.384856521208 Born 1 2.268592317370921E-002 Born 2 8.926364630486216E-005 CALCTMAT: IE= 16 ATOM: 2 energy: 16 (-0.287784732691086,0.222855097749120) Born 0 584.906210916088 Born 1 2.212483750967866E-002 Born 2 8.614543852867584E-005 CALCTMAT: IE= 17 ATOM: 2 energy: 17 (-0.244521870471940,0.222855097749120) Born 0 571.176824085828 Born 1 2.154954900449419E-002 Born 2 8.294610466434792E-005 CALCTMAT: IE= 18 ATOM: 2 energy: 18 (-0.200214993462277,0.222855097749120) Born 0 557.338866801086 Born 1 2.096590128048811E-002 Born 2 7.971537646905277E-005 CALCTMAT: IE= 19 ATOM: 2 energy: 19 (-0.155277782831252,0.222855097749120) Born 0 543.529370449432 Born 1 2.037999201791859E-002 Born 2 7.651810086804523E-005 CALCTMAT: IE= 20 ATOM: 2 energy: 20 (-0.110129805031425,0.222855097749120) Born 0 529.879216862234 Born 1 1.979834717704172E-002 Born 2 7.343927754892603E-005 CALCTMAT: IE= 21 ATOM: 2 energy: 21 (-6.519259440040018E-002,0.222855097749120) Born 0 516.512587505350 Born 1 1.922810020955830E-002 Born 2 7.058384437567924E-005 CALCTMAT: IE= 22 ATOM: 2 energy: 22 (-2.088571739073730E-002,0.222855097749120) Born 0 503.546734546888 Born 1 1.867699987965421E-002 Born 2 6.806270324171286E-005 CALCTMAT: IE= 23 ATOM: 2 energy: 23 (2.237714482840941E-002,0.222855097749120) Born 0 491.091745673792 Born 1 1.815299786051021E-002 Born 2 6.596224934778153E-005 CALCTMAT: IE= 24 ATOM: 2 energy: 24 (6.419205882669649E-002,0.222855097749120) Born 0 479.249878982525 Born 1 1.766336224690162E-002 Born 2 6.431399753256705E-005 CALCTMAT: IE= 25 ATOM: 2 energy: 25 (0.104168610369242,0.222855097749120) Born 0 468.114285984220 Born 1 1.721370627198276E-002 Born 2 6.308945426603515E-005 CALCTMAT: IE= 26 ATOM: 2 energy: 26 (0.141933549674040,0.222855097749120) Born 0 457.767446352717 Born 1 1.680747935805785E-002 Born 2 6.222183864789821E-005 CALCTMAT: IE= 27 ATOM: 2 energy: 27 (0.177134276460728,0.222855097749120) Born 0 448.279934925346 Born 1 1.644608722222793E-002 Born 2 6.163332923381734E-005 CALCTMAT: IE= 28 ATOM: 2 energy: 28 (0.209442132307313,0.222855097749120) Born 0 439.709980667802 Born 1 1.612939535414013E-002 Born 2 6.125228446834298E-005 CALCTMAT: IE= 29 ATOM: 2 energy: 29 (0.238555469707510,0.222855097749120) Born 0 432.103906575672 Born 1 1.585630602556657E-002 Born 2 6.101961270488396E-005 CALCTMAT: IE= 30 ATOM: 2 energy: 30 (0.264202469523484,0.222855097749120) Born 0 425.497265031918 Born 1 1.562523848485263E-002 Born 2 6.088911735249137E-005 CALCTMAT: IE= 31 ATOM: 2 energy: 31 (0.286143681577216,0.222855097749120) Born 0 419.916383924924 Born 1 1.543447042911866E-002 Born 2 6.082566724435683E-005 CALCTMAT: IE= 32 ATOM: 2 energy: 32 (0.304174268384907,0.222855097749120) Born 0 415.380054947362 Born 1 1.528235907126342E-002 Born 2 6.080304310669931E-005 CALCTMAT: IE= 33 ATOM: 2 energy: 33 (0.318125947862948,0.222855097749120) Born 0 411.901154575761 Born 1 1.516747496976487E-002 Born 2 6.080210171776148E-005 CALCTMAT: IE= 34 ATOM: 2 energy: 34 (0.327868726071364,0.222855097749120) Born 0 409.488032188960 Born 1 1.508867761669423E-002 Born 2 6.080938742134444E-005 CALCTMAT: IE= 35 ATOM: 2 energy: 35 (0.333313825160306,0.222855097749120) Born 0 408.145231468562 Born 1 1.504514345195372E-002 Born 2 6.081615792187384E-005 CALCTMAT: IE= 36 ATOM: 2 energy: 36 (0.352394778694385,0.222855097749120) Born 0 403.473060547583 Born 1 1.489539415346829E-002 Born 2 6.085423915365284E-005 CALCTMAT: IE= 37 ATOM: 2 energy: 37 (0.413457681986974,0.222855097749120) Born 0 388.873453105074 Born 1 1.444414836352984E-002 Born 2 6.110513431659713E-005 CALCTMAT: IE= 38 ATOM: 2 energy: 38 (0.473193414749462,0.222855097749120) Born 0 375.116508631214 Born 1 1.404067252202786E-002 Born 2 6.149840178626302E-005 CALCTMAT: IE= 39 ATOM: 2 energy: 39 (0.486600228137323,0.206936876481326) Born 0 371.423073865362 Born 1 1.387774080899597E-002 Born 2 6.111623977394065E-005 CALCTMAT: IE= 40 ATOM: 2 energy: 40 (0.486600228137323,0.175100433945737) Born 0 370.061719391038 Born 1 1.371993373495996E-002 Born 2 6.013822742426040E-005 CALCTMAT: IE= 41 ATOM: 2 energy: 41 (0.486600228137323,0.143263991410149) Born 0 368.690379522801 Born 1 1.355719097254514E-002 Born 2 5.915504065417777E-005 CALCTMAT: IE= 42 ATOM: 2 energy: 42 (0.486600228137323,0.111427548874560) Born 0 367.306526516737 Born 1 1.338934721373160E-002 Born 2 5.817080687028380E-005 CALCTMAT: IE= 43 ATOM: 2 energy: 43 (0.486600228137323,7.959110633897150E-002) Born 0 365.907279755609 Born 1 1.321627409553189E-002 Born 2 5.719004044059200E-005 CALCTMAT: IE= 44 ATOM: 2 energy: 44 (0.486600228137323,4.775466380338290E-002) Born 0 364.489361189436 Born 1 1.303789095485404E-002 Born 2 5.621750444016319E-005 CALCTMAT: IE= 45 ATOM: 2 energy: 45 (0.486600228137323,1.591822126779430E-002) Born 0 363.049050338552 Born 1 1.294222308179403E-002 Born 2 5.525803560298462E-005 atom: 3 CALCTMAT: IE= 1 ATOM: 3 energy: 1 (-0.600000000000000,2.511614065458324E-002) Born 0 863.975988772858 Born 1 2.694900398173316E-002 Born 2 5.000339663702355E-005 CALCTMAT: IE= 2 ATOM: 3 energy: 2 (-0.600000000000000,0.111427548874560) Born 0 862.290490152972 Born 1 2.682022659203480E-002 Born 2 4.953030658777219E-005 CALCTMAT: IE= 3 ATOM: 3 energy: 3 (-0.600000000000000,0.197738957094537) Born 0 858.621910250221 Born 1 2.661221647664737E-002 Born 2 4.886384532623482E-005 CALCTMAT: IE= 4 ATOM: 3 energy: 4 (-0.598721413022983,0.222855097749120) Born 0 856.874819444055 Born 1 2.653158061287589E-002 Born 2 4.863195704020339E-005 CALCTMAT: IE= 5 ATOM: 3 energy: 5 (-0.593276313934041,0.222855097749120) Born 0 855.394313707681 Born 1 2.650244838849712E-002 Born 2 4.860765091961152E-005 CALCTMAT: IE= 6 ATOM: 3 energy: 6 (-0.583533535725625,0.222855097749120) Born 0 852.767722175251 Born 1 2.645106175880431E-002 Born 2 4.856586122370365E-005 CALCTMAT: IE= 7 ATOM: 3 energy: 7 (-0.569581856247584,0.222855097749120) Born 0 849.057127899903 Born 1 2.637915273128574E-002 Born 2 4.850988794568953E-005 CALCTMAT: IE= 8 ATOM: 3 energy: 8 (-0.551551269439892,0.222855097749120) Born 0 844.351583569892 Born 1 2.628921267736893E-002 Born 2 4.844448352666209E-005 CALCTMAT: IE= 9 ATOM: 3 energy: 9 (-0.529610057386161,0.222855097749120) Born 0 838.765173487574 Born 1 2.618445609423735E-002 Born 2 4.837581742489866E-005 CALCTMAT: IE= 10 ATOM: 3 energy: 10 (-0.503963057570187,0.222855097749120) Born 0 832.435142259040 Born 1 2.606878615312677E-002 Born 2 4.831144216575412E-005 CALCTMAT: IE= 11 ATOM: 3 energy: 11 (-0.474849720169990,0.222855097749120) Born 0 825.519757737035 Born 1 2.594675512714843E-002 Born 2 4.826025513423575E-005 CALCTMAT: IE= 12 ATOM: 3 energy: 12 (-0.442541864323405,0.222855097749120) Born 0 818.195920222405 Born 1 2.582351919426453E-002 Born 2 4.823245522572992E-005 CALCTMAT: IE= 13 ATOM: 3 energy: 13 (-0.407341137536717,0.222855097749120) Born 0 810.656520735592 Born 1 2.570478624222649E-002 Born 2 4.823948955076572E-005 CALCTMAT: IE= 14 ATOM: 3 energy: 14 (-0.369576198231919,0.222855097749120) Born 0 803.107490620429 Born 1 2.559675297580862E-002 Born 2 4.829398142861304E-005 CALCTMAT: IE= 15 ATOM: 3 energy: 15 (-0.329599646689373,0.222855097749120) Born 0 795.764378396221 Born 1 2.550602374771531E-002 Born 2 4.840962041362610E-005 CALCTMAT: IE= 16 ATOM: 3 energy: 16 (-0.287784732691086,0.222855097749120) Born 0 788.848120796092 Born 1 2.543949752546126E-002 Born 2 4.860098356608834E-005 CALCTMAT: IE= 17 ATOM: 3 energy: 17 (-0.244521870471940,0.222855097749120) Born 0 782.579418299500 Born 1 2.540420060548828E-002 Born 2 4.888323685196828E-005 CALCTMAT: IE= 18 ATOM: 3 energy: 18 (-0.200214993462277,0.222855097749120) Born 0 777.170754278686 Born 1 2.540703069414182E-002 Born 2 4.927164432911771E-005 CALCTMAT: IE= 19 ATOM: 3 energy: 19 (-0.155277782831252,0.222855097749120) Born 0 772.814603431038 Born 1 2.545436337381434E-002 Born 2 4.978078798045881E-005 CALCTMAT: IE= 20 ATOM: 3 energy: 20 (-0.110129805031425,0.222855097749120) Born 0 769.665832462610 Born 1 2.555145688448371E-002 Born 2 5.042338209406002E-005 CALCTMAT: IE= 21 ATOM: 3 energy: 21 (-6.519259440040018E-002,0.222855097749120) Born 0 767.815995164146 Born 1 2.570157786604085E-002 Born 2 5.120853456750864E-005 CALCTMAT: IE= 22 ATOM: 3 energy: 22 (-2.088571739073730E-002,0.222855097749120) Born 0 767.257870932290 Born 1 2.590476111552766E-002 Born 2 5.213920036086910E-005 CALCTMAT: IE= 23 ATOM: 3 energy: 23 (2.237714482840941E-002,0.222855097749120) Born 0 767.841324648674 Born 1 2.615613939991436E-002 Born 2 5.320840619024716E-005 CALCTMAT: IE= 24 ATOM: 3 energy: 24 (6.419205882669649E-002,0.222855097749120) Born 0 769.227355082192 Born 1 2.644395253632463E-002 Born 2 5.439406279658222E-005 CALCTMAT: IE= 25 ATOM: 3 energy: 25 (0.104168610369242,0.222855097749120) Born 0 770.855991549430 Born 1 2.674778638573853E-002 Born 2 5.565343837662622E-005 CALCTMAT: IE= 26 ATOM: 3 energy: 26 (0.141933549674040,0.222855097749120) Born 0 771.953959563088 Born 1 2.703814281695400E-002 Born 2 5.692006517566682E-005 CALCTMAT: IE= 27 ATOM: 3 energy: 27 (0.177134276460728,0.222855097749120) Born 0 771.614785133702 Born 1 2.727873711435214E-002 Born 2 5.810668605906695E-005 CALCTMAT: IE= 28 ATOM: 3 energy: 28 (0.209442132307313,0.222855097749120) Born 0 768.974904857981 Born 1 2.743259458845518E-002 Born 2 5.911721755962321E-005 CALCTMAT: IE= 29 ATOM: 3 energy: 29 (0.238555469707510,0.222855097749120) Born 0 763.469529393871 Born 1 2.747160792796238E-002 Born 2 5.986781591027525E-005 CALCTMAT: IE= 30 ATOM: 3 energy: 30 (0.264202469523484,0.222855097749120) Born 0 755.087054513051 Born 1 2.738676214769792E-002 Born 2 6.031160297921833E-005 CALCTMAT: IE= 31 ATOM: 3 energy: 31 (0.286143681577216,0.222855097749120) Born 0 744.497347616774 Born 1 2.719430838713481E-002 Born 2 6.045645173406760E-005 CALCTMAT: IE= 32 ATOM: 3 energy: 32 (0.304174268384907,0.222855097749120) Born 0 732.965871706207 Born 1 2.693409488259514E-002 Born 2 6.036597660137201E-005 CALCTMAT: IE= 33 ATOM: 3 energy: 33 (0.318125947862948,0.222855097749120) Born 0 722.076908965026 Born 1 2.666023610919370E-002 Born 2 6.014211042253823E-005 CALCTMAT: IE= 34 ATOM: 3 energy: 34 (0.327868726071364,0.222855097749120) Born 0 713.386156938813 Born 1 2.642822405727360E-002 Born 2 5.989718601305856E-005 CALCTMAT: IE= 35 ATOM: 3 energy: 35 (0.333313825160306,0.222855097749120) Born 0 708.126704961553 Born 1 2.628327594406698E-002 Born 2 5.972655632643528E-005 CALCTMAT: IE= 36 ATOM: 3 energy: 36 (0.352394778694385,0.222855097749120) Born 0 687.371743907607 Born 1 2.568568728433003E-002 Born 2 5.892679162333540E-005 CALCTMAT: IE= 37 ATOM: 3 energy: 37 (0.413457681986974,0.222855097749120) Born 0 597.899610195090 Born 1 2.284223936910260E-002 Born 2 5.416099533653050E-005 CALCTMAT: IE= 38 ATOM: 3 energy: 38 (0.473193414749462,0.222855097749120) Born 0 488.392016944305 Born 1 1.904835217199552E-002 Born 2 4.681002410670304E-005 CALCTMAT: IE= 39 ATOM: 3 energy: 39 (0.486600228137323,0.206936876481326) Born 0 474.816210633126 Born 1 1.884322236684901E-002 Born 2 4.728624090961234E-005 CALCTMAT: IE= 40 ATOM: 3 energy: 40 (0.486600228137323,0.175100433945737) Born 0 504.534524333991 Born 1 2.058035000657248E-002 Born 2 5.290766566293156E-005 CALCTMAT: IE= 41 ATOM: 3 energy: 41 (0.486600228137323,0.143263991410149) Born 0 545.978568736502 Born 1 2.290191700848322E-002 Born 2 6.020625131279738E-005 CALCTMAT: IE= 42 ATOM: 3 energy: 42 (0.486600228137323,0.111427548874560) Born 0 604.224565573921 Born 1 2.603577889208209E-002 Born 2 6.981030632715698E-005 CALCTMAT: IE= 43 ATOM: 3 energy: 43 (0.486600228137323,7.959110633897150E-002) Born 0 685.399062385817 Born 1 3.024564843350672E-002 Born 2 8.244058287023013E-005 CALCTMAT: IE= 44 ATOM: 3 energy: 44 (0.486600228137323,4.775466380338290E-002) Born 0 792.549505165574 Born 1 3.562665348556181E-002 Born 2 9.831961189152450E-005 CALCTMAT: IE= 45 ATOM: 3 energy: 45 (0.486600228137323,1.591822126779430E-002) Born 0 910.477623891858 Born 1 4.137369310220260E-002 Born 2 1.150466352049862E-004 atom: 3 CALCTMAT: IE= 1 ATOM: 3 energy: 1 (-0.600000000000000,2.511614065458324E-002) Born 0 863.975988829339 Born 1 2.694900714021360E-002 Born 2 5.000340660884896E-005 CALCTMAT: IE= 2 ATOM: 3 energy: 2 (-0.600000000000000,0.111427548874560) Born 0 862.290490220336 Born 1 2.682022972760451E-002 Born 2 4.953031644666842E-005 CALCTMAT: IE= 3 ATOM: 3 energy: 3 (-0.600000000000000,0.197738957094537) Born 0 858.621910340602 Born 1 2.661221956506362E-002 Born 2 4.886385499997870E-005 CALCTMAT: IE= 4 ATOM: 3 energy: 4 (-0.598721413022983,0.222855097749120) Born 0 856.874819542471 Born 1 2.653158368448457E-002 Born 2 4.863196666795251E-005 CALCTMAT: IE= 5 ATOM: 3 energy: 5 (-0.593276313934041,0.222855097749120) Born 0 855.394313803976 Born 1 2.650245146489191E-002 Born 2 4.860766059038878E-005 CALCTMAT: IE= 6 ATOM: 3 energy: 6 (-0.583533535725625,0.222855097749120) Born 0 852.767722267688 Born 1 2.645106484390430E-002 Born 2 4.856587089795922E-005 CALCTMAT: IE= 7 ATOM: 3 energy: 7 (-0.569581856247584,0.222855097749120) Born 0 849.057127986667 Born 1 2.637915582930957E-002 Born 2 4.850989768679268E-005 CALCTMAT: IE= 8 ATOM: 3 energy: 8 (-0.551551269439892,0.222855097749120) Born 0 844.351583649053 Born 1 2.628921579287023E-002 Born 2 4.844449332360030E-005 CALCTMAT: IE= 9 ATOM: 3 energy: 9 (-0.529610057386161,0.222855097749120) Born 0 838.765173557049 Born 1 2.618445923214048E-002 Born 2 4.837582732171725E-005 CALCTMAT: IE= 10 ATOM: 3 energy: 10 (-0.503963057570187,0.222855097749120) Born 0 832.435142316544 Born 1 2.606878931899923E-002 Born 2 4.831145214683095E-005 CALCTMAT: IE= 11 ATOM: 3 energy: 11 (-0.474849720169990,0.222855097749120) Born 0 825.519757780031 Born 1 2.594675832715592E-002 Born 2 4.826026524967240E-005 CALCTMAT: IE= 12 ATOM: 3 energy: 12 (-0.442541864323405,0.222855097749120) Born 0 818.195920248046 Born 1 2.582352243542824E-002 Born 2 4.823246548664776E-005 CALCTMAT: IE= 13 ATOM: 3 energy: 13 (-0.407341137536717,0.222855097749120) Born 0 810.656520740665 Born 1 2.570478953249166E-002 Born 2 4.823949998344720E-005 CALCTMAT: IE= 14 ATOM: 3 energy: 14 (-0.369576198231919,0.222855097749120) Born 0 803.107490601288 Born 1 2.559675632425633E-002 Born 2 4.829399204573676E-005 CALCTMAT: IE= 15 ATOM: 3 energy: 15 (-0.329599646689373,0.222855097749120) Born 0 795.764378348749 Born 1 2.550602716465017E-002 Born 2 4.840963131074986E-005 CALCTMAT: IE= 16 ATOM: 3 energy: 16 (-0.287784732691086,0.222855097749120) Born 0 788.848120715678 Born 1 2.543950102251768E-002 Born 2 4.860099475702662E-005 CALCTMAT: IE= 17 ATOM: 3 energy: 17 (-0.244521870471940,0.222855097749120) Born 0 782.579418181081 Born 1 2.540420419593584E-002 Born 2 4.888324838099704E-005 CALCTMAT: IE= 18 ATOM: 3 energy: 18 (-0.200214993462277,0.222855097749120) Born 0 777.170754116909 Born 1 2.540703439281274E-002 Born 2 4.927165625089463E-005 CALCTMAT: IE= 19 ATOM: 3 energy: 19 (-0.155277782831252,0.222855097749120) Born 0 772.814603220631 Born 1 2.545436719729097E-002 Born 2 4.978080032117460E-005 CALCTMAT: IE= 20 ATOM: 3 energy: 20 (-0.110129805031425,0.222855097749120) Born 0 769.665832199116 Born 1 2.555146085094769E-002 Born 2 5.042339492169225E-005 CALCTMAT: IE= 21 ATOM: 3 energy: 21 (-6.519259440040018E-002,0.222855097749120) Born 0 767.815994845229 Born 1 2.570158199507299E-002 Born 2 5.120854792732721E-005 CALCTMAT: IE= 22 ATOM: 3 energy: 22 (-2.088571739073730E-002,0.222855097749120) Born 0 767.257870559900 Born 1 2.590476542735219E-002 Born 2 5.213921438685384E-005 CALCTMAT: IE= 23 ATOM: 3 energy: 23 (2.237714482840941E-002,0.222855097749120) Born 0 767.841324232356 Born 1 2.615614391454221E-002 Born 2 5.320842095271646E-005 CALCTMAT: IE= 24 ATOM: 3 energy: 24 (6.419205882669649E-002,0.222855097749120) Born 0 769.227354643598 Born 1 2.644395727179149E-002 Born 2 5.439407834069105E-005 CALCTMAT: IE= 25 ATOM: 3 energy: 25 (0.104168610369242,0.222855097749120) Born 0 770.855991127575 Born 1 2.674779135593792E-002 Born 2 5.565345476291370E-005 CALCTMAT: IE= 26 ATOM: 3 energy: 26 (0.141933549674040,0.222855097749120) Born 0 771.953959218773 Born 1 2.703814802872471E-002 Born 2 5.692008241919293E-005 CALCTMAT: IE= 27 ATOM: 3 energy: 27 (0.177134276460728,0.222855097749120) Born 0 771.614784950159 Born 1 2.727874256472883E-002 Born 2 5.810670416228717E-005 CALCTMAT: IE= 28 ATOM: 3 energy: 28 (0.209442132307313,0.222855097749120) Born 0 768.974904934158 Born 1 2.743260026258676E-002 Born 2 5.911723644461624E-005 CALCTMAT: IE= 29 ATOM: 3 energy: 29 (0.238555469707510,0.222855097749120) Born 0 763.469529828492 Born 1 2.747161379908793E-002 Born 2 5.986783555590658E-005 CALCTMAT: IE= 30 ATOM: 3 energy: 30 (0.264202469523484,0.222855097749120) Born 0 755.087055382422 Born 1 2.738676817945784E-002 Born 2 6.031162323445554E-005 CALCTMAT: IE= 31 ATOM: 3 energy: 31 (0.286143681577216,0.222855097749120) Born 0 744.497348954568 Born 1 2.719431453868050E-002 Born 2 6.045647242194630E-005 CALCTMAT: IE= 32 ATOM: 3 energy: 32 (0.304174268384907,0.222855097749120) Born 0 732.965873493993 Born 1 2.693410111469359E-002 Born 2 6.036599765235293E-005 CALCTMAT: IE= 33 ATOM: 3 energy: 33 (0.318125947862948,0.222855097749120) Born 0 722.076911136514 Born 1 2.666024238932758E-002 Born 2 6.014213169438316E-005 CALCTMAT: IE= 34 ATOM: 3 energy: 34 (0.327868726071364,0.222855097749120) Born 0 713.386159393156 Born 1 2.642823036228685E-002 Born 2 5.989720738940642E-005 CALCTMAT: IE= 35 ATOM: 3 energy: 35 (0.333313825160306,0.222855097749120) Born 0 708.126707578145 Born 1 2.628328225948037E-002 Born 2 5.972657776039990E-005 CALCTMAT: IE= 36 ATOM: 3 energy: 36 (0.352394778694385,0.222855097749120) Born 0 687.371747106511 Born 1 2.568569361482088E-002 Born 2 5.892681318645461E-005 CALCTMAT: IE= 37 ATOM: 3 energy: 37 (0.413457681986974,0.222855097749120) Born 0 597.899615078095 Born 1 2.284224548485637E-002 Born 2 5.416101649325874E-005 CALCTMAT: IE= 38 ATOM: 3 energy: 38 (0.473193414749462,0.222855097749120) Born 0 488.392022509663 Born 1 1.904835768629078E-002 Born 2 4.681004365290096E-005 CALCTMAT: IE= 39 ATOM: 3 energy: 39 (0.486600228137323,0.206936876481326) Born 0 474.816216817155 Born 1 1.884322811408205E-002 Born 2 4.728626122718944E-005 CALCTMAT: IE= 40 ATOM: 3 energy: 40 (0.486600228137323,0.175100433945737) Born 0 504.534532155704 Born 1 2.058035672990643E-002 Born 2 5.290768898509675E-005 CALCTMAT: IE= 41 ATOM: 3 energy: 41 (0.486600228137323,0.143263991410149) Born 0 545.978578913383 Born 1 2.290192498020892E-002 Born 2 6.020627847470964E-005 CALCTMAT: IE= 42 ATOM: 3 energy: 42 (0.486600228137323,0.111427548874560) Born 0 604.224579298893 Born 1 2.603578848566413E-002 Born 2 6.981033849359837E-005 CALCTMAT: IE= 43 ATOM: 3 energy: 43 (0.486600228137323,7.959110633897150E-002) Born 0 685.399081705229 Born 1 3.024566014666999E-002 Born 2 8.244062158521200E-005 CALCTMAT: IE= 44 ATOM: 3 energy: 44 (0.486600228137323,4.775466380338290E-002) Born 0 792.549533382428 Born 1 3.562666787941018E-002 Born 2 9.831965896961276E-005 CALCTMAT: IE= 45 ATOM: 3 energy: 45 (0.486600228137323,1.591822126779430E-002) Born 0 910.477664434725 Born 1 4.137371038044695E-002 Born 2 1.150466913575301E-004 atom: 4 CALCTMAT: IE= 1 ATOM: 4 energy: 1 (-0.600000000000000,2.511614065458324E-002) Born 0 863.975988772858 Born 1 2.694900398174109E-002 Born 2 5.000339663032163E-005 CALCTMAT: IE= 2 ATOM: 4 energy: 2 (-0.600000000000000,0.111427548874560) Born 0 862.290490152973 Born 1 2.682022659203315E-002 Born 2 4.953030658791942E-005 CALCTMAT: IE= 3 ATOM: 4 energy: 3 (-0.600000000000000,0.197738957094537) Born 0 858.621910250222 Born 1 2.661221647663693E-002 Born 2 4.886384533201284E-005 CALCTMAT: IE= 4 ATOM: 4 energy: 4 (-0.598721413022983,0.222855097749120) Born 0 856.874819444056 Born 1 2.653158061288160E-002 Born 2 4.863195703672826E-005 CALCTMAT: IE= 5 ATOM: 4 energy: 5 (-0.593276313934041,0.222855097749120) Born 0 855.394313707681 Born 1 2.650244838850156E-002 Born 2 4.860765091396615E-005 CALCTMAT: IE= 6 ATOM: 4 energy: 6 (-0.583533535725625,0.222855097749120) Born 0 852.767722175251 Born 1 2.645106175882885E-002 Born 2 4.856586120363697E-005 CALCTMAT: IE= 7 ATOM: 4 energy: 7 (-0.569581856247584,0.222855097749120) Born 0 849.057127899903 Born 1 2.637915273128582E-002 Born 2 4.850988793949505E-005 CALCTMAT: IE= 8 ATOM: 4 energy: 8 (-0.551551269439892,0.222855097749120) Born 0 844.351583569893 Born 1 2.628921267735925E-002 Born 2 4.844448352100215E-005 CALCTMAT: IE= 9 ATOM: 4 energy: 9 (-0.529610057386161,0.222855097749120) Born 0 838.765173487574 Born 1 2.618445609424442E-002 Born 2 4.837581741705568E-005 CALCTMAT: IE= 10 ATOM: 4 energy: 10 (-0.503963057570187,0.222855097749120) Born 0 832.435142259040 Born 1 2.606878615312972E-002 Born 2 4.831144216774685E-005 CALCTMAT: IE= 11 ATOM: 4 energy: 11 (-0.474849720169990,0.222855097749120) Born 0 825.519757737035 Born 1 2.594675512716974E-002 Born 2 4.826025511774440E-005 CALCTMAT: IE= 12 ATOM: 4 energy: 12 (-0.442541864323405,0.222855097749120) Born 0 818.195920222405 Born 1 2.582351919426222E-002 Born 2 4.823245522261540E-005 CALCTMAT: IE= 13 ATOM: 4 energy: 13 (-0.407341137536717,0.222855097749120) Born 0 810.656520735592 Born 1 2.570478624223832E-002 Born 2 4.823948953469244E-005 CALCTMAT: IE= 14 ATOM: 4 energy: 14 (-0.369576198231919,0.222855097749120) Born 0 803.107490620430 Born 1 2.559675297582501E-002 Born 2 4.829398143404178E-005 CALCTMAT: IE= 15 ATOM: 4 energy: 15 (-0.329599646689373,0.222855097749120) Born 0 795.764378396221 Born 1 2.550602374770674E-002 Born 2 4.840962043938327E-005 CALCTMAT: IE= 16 ATOM: 4 energy: 16 (-0.287784732691086,0.222855097749120) Born 0 788.848120796092 Born 1 2.543949752546611E-002 Born 2 4.860098357269864E-005 CALCTMAT: IE= 17 ATOM: 4 energy: 17 (-0.244521870471940,0.222855097749120) Born 0 782.579418299501 Born 1 2.540420060549411E-002 Born 2 4.888323685041399E-005 CALCTMAT: IE= 18 ATOM: 4 energy: 18 (-0.200214993462277,0.222855097749120) Born 0 777.170754278687 Born 1 2.540703069414399E-002 Born 2 4.927164435849878E-005 CALCTMAT: IE= 19 ATOM: 4 energy: 19 (-0.155277782831252,0.222855097749120) Born 0 772.814603431038 Born 1 2.545436337381564E-002 Born 2 4.978078797774772E-005 CALCTMAT: IE= 20 ATOM: 4 energy: 20 (-0.110129805031425,0.222855097749120) Born 0 769.665832462610 Born 1 2.555145688449276E-002 Born 2 5.042338207502483E-005 CALCTMAT: IE= 21 ATOM: 4 energy: 21 (-6.519259440040018E-002,0.222855097749120) Born 0 767.815995164146 Born 1 2.570157786604696E-002 Born 2 5.120853455606014E-005 CALCTMAT: IE= 22 ATOM: 4 energy: 22 (-2.088571739073730E-002,0.222855097749120) Born 0 767.257870932290 Born 1 2.590476111553178E-002 Born 2 5.213920037395863E-005 CALCTMAT: IE= 23 ATOM: 4 energy: 23 (2.237714482840941E-002,0.222855097749120) Born 0 767.841324648674 Born 1 2.615613939992349E-002 Born 2 5.320840618149390E-005 CALCTMAT: IE= 24 ATOM: 4 energy: 24 (6.419205882669649E-002,0.222855097749120) Born 0 769.227355082193 Born 1 2.644395253633305E-002 Born 2 5.439406278402900E-005 CALCTMAT: IE= 25 ATOM: 4 energy: 25 (0.104168610369242,0.222855097749120) Born 0 770.855991549430 Born 1 2.674778638573815E-002 Born 2 5.565343837457312E-005 CALCTMAT: IE= 26 ATOM: 4 energy: 26 (0.141933549674040,0.222855097749120) Born 0 771.953959563088 Born 1 2.703814281696725E-002 Born 2 5.692006517403695E-005 CALCTMAT: IE= 27 ATOM: 4 energy: 27 (0.177134276460728,0.222855097749120) Born 0 771.614785133702 Born 1 2.727873711434485E-002 Born 2 5.810668606138368E-005 CALCTMAT: IE= 28 ATOM: 4 energy: 28 (0.209442132307313,0.222855097749120) Born 0 768.974904857982 Born 1 2.743259458840480E-002 Born 2 5.911721757143739E-005 CALCTMAT: IE= 29 ATOM: 4 energy: 29 (0.238555469707510,0.222855097749120) Born 0 763.469529393871 Born 1 2.747160792796720E-002 Born 2 5.986781590842771E-005 CALCTMAT: IE= 30 ATOM: 4 energy: 30 (0.264202469523484,0.222855097749120) Born 0 755.087054513051 Born 1 2.738676214768267E-002 Born 2 6.031160298236305E-005 CALCTMAT: IE= 31 ATOM: 4 energy: 31 (0.286143681577216,0.222855097749120) Born 0 744.497347616774 Born 1 2.719430838712619E-002 Born 2 6.045645173638379E-005 CALCTMAT: IE= 32 ATOM: 4 energy: 32 (0.304174268384907,0.222855097749120) Born 0 732.965871706207 Born 1 2.693409488260768E-002 Born 2 6.036597660664443E-005 CALCTMAT: IE= 33 ATOM: 4 energy: 33 (0.318125947862948,0.222855097749120) Born 0 722.076908965027 Born 1 2.666023610918280E-002 Born 2 6.014211042903511E-005 CALCTMAT: IE= 34 ATOM: 4 energy: 34 (0.327868726071364,0.222855097749120) Born 0 713.386156938813 Born 1 2.642822405728185E-002 Born 2 5.989718600405163E-005 CALCTMAT: IE= 35 ATOM: 4 energy: 35 (0.333313825160306,0.222855097749120) Born 0 708.126704961553 Born 1 2.628327594405269E-002 Born 2 5.972655633374665E-005 CALCTMAT: IE= 36 ATOM: 4 energy: 36 (0.352394778694385,0.222855097749120) Born 0 687.371743907607 Born 1 2.568568728432831E-002 Born 2 5.892679161217636E-005 CALCTMAT: IE= 37 ATOM: 4 energy: 37 (0.413457681986974,0.222855097749120) Born 0 597.899610195091 Born 1 2.284223936910652E-002 Born 2 5.416099535479891E-005 CALCTMAT: IE= 38 ATOM: 4 energy: 38 (0.473193414749462,0.222855097749120) Born 0 488.392016944304 Born 1 1.904835217199188E-002 Born 2 4.681002411875531E-005 CALCTMAT: IE= 39 ATOM: 4 energy: 39 (0.486600228137323,0.206936876481326) Born 0 474.816210633126 Born 1 1.884322236684460E-002 Born 2 4.728624091001295E-005 CALCTMAT: IE= 40 ATOM: 4 energy: 40 (0.486600228137323,0.175100433945737) Born 0 504.534524333990 Born 1 2.058035000657249E-002 Born 2 5.290766565365395E-005 CALCTMAT: IE= 41 ATOM: 4 energy: 41 (0.486600228137323,0.143263991410149) Born 0 545.978568736501 Born 1 2.290191700848968E-002 Born 2 6.020625131694702E-005 CALCTMAT: IE= 42 ATOM: 4 energy: 42 (0.486600228137323,0.111427548874560) Born 0 604.224565573916 Born 1 2.603577889207345E-002 Born 2 6.981030634400162E-005 CALCTMAT: IE= 43 ATOM: 4 energy: 43 (0.486600228137323,7.959110633897150E-002) Born 0 685.399062385811 Born 1 3.024564843350644E-002 Born 2 8.244058287134935E-005 CALCTMAT: IE= 44 ATOM: 4 energy: 44 (0.486600228137323,4.775466380338290E-002) Born 0 792.549505165567 Born 1 3.562665348556736E-002 Born 2 9.831961188552713E-005 CALCTMAT: IE= 45 ATOM: 4 energy: 45 (0.486600228137323,1.591822126779430E-002) Born 0 910.477623891856 Born 1 4.137369310219914E-002 Born 2 1.150466352062541E-004 atom: 4 CALCTMAT: IE= 1 ATOM: 4 energy: 1 (-0.600000000000000,2.511614065458324E-002) Born 0 863.975988829339 Born 1 2.694900714023039E-002 Born 2 5.000340660826887E-005 CALCTMAT: IE= 2 ATOM: 4 energy: 2 (-0.600000000000000,0.111427548874560) Born 0 862.290490220336 Born 1 2.682022972760171E-002 Born 2 4.953031645316499E-005 CALCTMAT: IE= 3 ATOM: 4 energy: 3 (-0.600000000000000,0.197738957094537) Born 0 858.621910340602 Born 1 2.661221956506475E-002 Born 2 4.886385500335828E-005 CALCTMAT: IE= 4 ATOM: 4 energy: 4 (-0.598721413022983,0.222855097749120) Born 0 856.874819542471 Born 1 2.653158368448125E-002 Born 2 4.863196667490679E-005 CALCTMAT: IE= 5 ATOM: 4 energy: 5 (-0.593276313934041,0.222855097749120) Born 0 855.394313803977 Born 1 2.650245146491155E-002 Born 2 4.860766057800424E-005 CALCTMAT: IE= 6 ATOM: 4 energy: 6 (-0.583533535725625,0.222855097749120) Born 0 852.767722267688 Born 1 2.645106484390534E-002 Born 2 4.856587089970313E-005 CALCTMAT: IE= 7 ATOM: 4 energy: 7 (-0.569581856247584,0.222855097749120) Born 0 849.057127986667 Born 1 2.637915582932220E-002 Born 2 4.850989767735947E-005 CALCTMAT: IE= 8 ATOM: 4 energy: 8 (-0.551551269439892,0.222855097749120) Born 0 844.351583649053 Born 1 2.628921579285215E-002 Born 2 4.844449332305711E-005 CALCTMAT: IE= 9 ATOM: 4 energy: 9 (-0.529610057386161,0.222855097749120) Born 0 838.765173557049 Born 1 2.618445923214006E-002 Born 2 4.837582732037018E-005 CALCTMAT: IE= 10 ATOM: 4 energy: 10 (-0.503963057570187,0.222855097749120) Born 0 832.435142316544 Born 1 2.606878931899986E-002 Born 2 4.831145213622804E-005 CALCTMAT: IE= 11 ATOM: 4 energy: 11 (-0.474849720169990,0.222855097749120) Born 0 825.519757780031 Born 1 2.594675832712591E-002 Born 2 4.826026525374452E-005 CALCTMAT: IE= 12 ATOM: 4 energy: 12 (-0.442541864323405,0.222855097749120) Born 0 818.195920248047 Born 1 2.582352243543681E-002 Born 2 4.823246547116336E-005 CALCTMAT: IE= 13 ATOM: 4 energy: 13 (-0.407341137536717,0.222855097749120) Born 0 810.656520740665 Born 1 2.570478953248768E-002 Born 2 4.823949999287394E-005 CALCTMAT: IE= 14 ATOM: 4 energy: 14 (-0.369576198231919,0.222855097749120) Born 0 803.107490601288 Born 1 2.559675632427025E-002 Born 2 4.829399205511945E-005 CALCTMAT: IE= 15 ATOM: 4 energy: 15 (-0.329599646689373,0.222855097749120) Born 0 795.764378348750 Born 1 2.550602716465096E-002 Born 2 4.840963130238615E-005 CALCTMAT: IE= 16 ATOM: 4 energy: 16 (-0.287784732691086,0.222855097749120) Born 0 788.848120715678 Born 1 2.543950102250872E-002 Born 2 4.860099476296756E-005 CALCTMAT: IE= 17 ATOM: 4 energy: 17 (-0.244521870471940,0.222855097749120) Born 0 782.579418181082 Born 1 2.540420419591502E-002 Born 2 4.888324839406335E-005 CALCTMAT: IE= 18 ATOM: 4 energy: 18 (-0.200214993462277,0.222855097749120) Born 0 777.170754116910 Born 1 2.540703439280989E-002 Born 2 4.927165624743949E-005 CALCTMAT: IE= 19 ATOM: 4 energy: 19 (-0.155277782831252,0.222855097749120) Born 0 772.814603220631 Born 1 2.545436719729438E-002 Born 2 4.978080031045309E-005 CALCTMAT: IE= 20 ATOM: 4 energy: 20 (-0.110129805031425,0.222855097749120) Born 0 769.665832199117 Born 1 2.555146085094119E-002 Born 2 5.042339492432903E-005 CALCTMAT: IE= 21 ATOM: 4 energy: 21 (-6.519259440040018E-002,0.222855097749120) Born 0 767.815994845229 Born 1 2.570158199507279E-002 Born 2 5.120854792644540E-005 CALCTMAT: IE= 22 ATOM: 4 energy: 22 (-2.088571739073730E-002,0.222855097749120) Born 0 767.257870559900 Born 1 2.590476542735225E-002 Born 2 5.213921439599253E-005 CALCTMAT: IE= 23 ATOM: 4 energy: 23 (2.237714482840941E-002,0.222855097749120) Born 0 767.841324232356 Born 1 2.615614391454416E-002 Born 2 5.320842094596643E-005 CALCTMAT: IE= 24 ATOM: 4 energy: 24 (6.419205882669649E-002,0.222855097749120) Born 0 769.227354643598 Born 1 2.644395727179643E-002 Born 2 5.439407834164995E-005 CALCTMAT: IE= 25 ATOM: 4 energy: 25 (0.104168610369242,0.222855097749120) Born 0 770.855991127576 Born 1 2.674779135592365E-002 Born 2 5.565345474889944E-005 CALCTMAT: IE= 26 ATOM: 4 energy: 26 (0.141933549674040,0.222855097749120) Born 0 771.953959218774 Born 1 2.703814802872054E-002 Born 2 5.692008242224559E-005 CALCTMAT: IE= 27 ATOM: 4 energy: 27 (0.177134276460728,0.222855097749120) Born 0 771.614784950159 Born 1 2.727874256472180E-002 Born 2 5.810670415107683E-005 CALCTMAT: IE= 28 ATOM: 4 energy: 28 (0.209442132307313,0.222855097749120) Born 0 768.974904934158 Born 1 2.743260026259263E-002 Born 2 5.911723645103740E-005 CALCTMAT: IE= 29 ATOM: 4 energy: 29 (0.238555469707510,0.222855097749120) Born 0 763.469529828492 Born 1 2.747161379907408E-002 Born 2 5.986783556457870E-005 CALCTMAT: IE= 30 ATOM: 4 energy: 30 (0.264202469523484,0.222855097749120) Born 0 755.087055382422 Born 1 2.738676817945836E-002 Born 2 6.031162322580951E-005 CALCTMAT: IE= 31 ATOM: 4 energy: 31 (0.286143681577216,0.222855097749120) Born 0 744.497348954567 Born 1 2.719431453866760E-002 Born 2 6.045647243201369E-005 CALCTMAT: IE= 32 ATOM: 4 energy: 32 (0.304174268384907,0.222855097749120) Born 0 732.965873493993 Born 1 2.693410111467801E-002 Born 2 6.036599766308142E-005 CALCTMAT: IE= 33 ATOM: 4 energy: 33 (0.318125947862948,0.222855097749120) Born 0 722.076911136514 Born 1 2.666024238932357E-002 Born 2 6.014213170229401E-005 CALCTMAT: IE= 34 ATOM: 4 energy: 34 (0.327868726071364,0.222855097749120) Born 0 713.386159393155 Born 1 2.642823036225707E-002 Born 2 5.989720740537685E-005 CALCTMAT: IE= 35 ATOM: 4 energy: 35 (0.333313825160306,0.222855097749120) Born 0 708.126707578145 Born 1 2.628328225948424E-002 Born 2 5.972657775436561E-005 CALCTMAT: IE= 36 ATOM: 4 energy: 36 (0.352394778694385,0.222855097749120) Born 0 687.371747106510 Born 1 2.568569361481769E-002 Born 2 5.892681318240775E-005 CALCTMAT: IE= 37 ATOM: 4 energy: 37 (0.413457681986974,0.222855097749120) Born 0 597.899615078094 Born 1 2.284224548485936E-002 Born 2 5.416101649644984E-005 CALCTMAT: IE= 38 ATOM: 4 energy: 38 (0.473193414749462,0.222855097749120) Born 0 488.392022509662 Born 1 1.904835768628453E-002 Born 2 4.681004365119202E-005 CALCTMAT: IE= 39 ATOM: 4 energy: 39 (0.486600228137323,0.206936876481326) Born 0 474.816216817153 Born 1 1.884322811407968E-002 Born 2 4.728626124048120E-005 CALCTMAT: IE= 40 ATOM: 4 energy: 40 (0.486600228137323,0.175100433945737) Born 0 504.534532155702 Born 1 2.058035672990563E-002 Born 2 5.290768898287599E-005 CALCTMAT: IE= 41 ATOM: 4 energy: 41 (0.486600228137323,0.143263991410149) Born 0 545.978578913380 Born 1 2.290192498021648E-002 Born 2 6.020627846142974E-005 CALCTMAT: IE= 42 ATOM: 4 energy: 42 (0.486600228137323,0.111427548874560) Born 0 604.224579298891 Born 1 2.603578848565644E-002 Born 2 6.981033847921308E-005 CALCTMAT: IE= 43 ATOM: 4 energy: 43 (0.486600228137323,7.959110633897150E-002) Born 0 685.399081705220 Born 1 3.024566014666304E-002 Born 2 8.244062159325951E-005 CALCTMAT: IE= 44 ATOM: 4 energy: 44 (0.486600228137323,4.775466380338290E-002) Born 0 792.549533382420 Born 1 3.562666787941816E-002 Born 2 9.831965896439276E-005 CALCTMAT: IE= 45 ATOM: 4 energy: 45 (0.486600228137323,1.591822126779430E-002) Born 0 910.477664434709 Born 1 4.137371038044527E-002 Born 2 1.150466913235323E-004 atom: 5 CALCTMAT: IE= 1 ATOM: 5 energy: 1 (-0.600000000000000,2.511614065458324E-002) Born 0 689.506048285618 Born 1 2.634530476851466E-002 Born 2 1.084680748142907E-004 CALCTMAT: IE= 2 ATOM: 5 energy: 2 (-0.600000000000000,0.111427548874560) Born 0 689.819998590586 Born 1 2.636913484319005E-002 Born 2 1.087813947127324E-004 CALCTMAT: IE= 3 ATOM: 5 energy: 3 (-0.600000000000000,0.197738957094537) Born 0 690.526483084801 Born 1 2.642586352254325E-002 Born 2 1.094973407074431E-004 CALCTMAT: IE= 4 ATOM: 5 energy: 4 (-0.598721413022983,0.222855097749120) Born 0 690.345016819688 Born 1 2.642982943054815E-002 Born 2 1.096757457938846E-004 CALCTMAT: IE= 5 ATOM: 5 energy: 5 (-0.593276313934041,0.222855097749120) Born 0 688.390552896647 Born 1 2.635153751953280E-002 Born 2 1.092566487000796E-004 CALCTMAT: IE= 6 ATOM: 5 energy: 6 (-0.583533535725625,0.222855097749120) Born 0 684.903528416000 Born 1 2.621173695318411E-002 Born 2 1.085075391754575E-004 CALCTMAT: IE= 7 ATOM: 5 energy: 7 (-0.569581856247584,0.222855097749120) Born 0 679.932454923975 Born 1 2.601217355853757E-002 Born 2 1.074364876098811E-004 CALCTMAT: IE= 8 ATOM: 5 energy: 8 (-0.551551269439892,0.222855097749120) Born 0 673.546793988504 Born 1 2.575535261818659E-002 Born 2 1.060551120106141E-004 CALCTMAT: IE= 9 ATOM: 5 energy: 9 (-0.529610057386161,0.222855097749120) Born 0 665.834625720748 Born 1 2.544445404968561E-002 Born 2 1.043781853558304E-004 CALCTMAT: IE= 10 ATOM: 5 energy: 10 (-0.503963057570187,0.222855097749120) Born 0 656.900467467246 Born 1 2.508325605141789E-002 Born 2 1.024233215804886E-004 CALCTMAT: IE= 11 ATOM: 5 energy: 11 (-0.474849720169990,0.222855097749120) Born 0 646.862819478522 Born 1 2.467605034693270E-002 Born 2 1.002106669504629E-004 CALCTMAT: IE= 12 ATOM: 5 energy: 12 (-0.442541864323405,0.222855097749120) Born 0 635.851496316308 Born 1 2.422755176640601E-002 Born 2 9.776264060300886E-005 CALCTMAT: IE= 13 ATOM: 5 energy: 13 (-0.407341137536717,0.222855097749120) Born 0 624.004841671268 Born 1 2.374280703245565E-002 Born 2 9.510379971981716E-005 CALCTMAT: IE= 14 ATOM: 5 energy: 14 (-0.369576198231919,0.222855097749120) Born 0 611.466930008825 Born 1 2.322710882747577E-002 Born 2 9.226094489928460E-005 CALCTMAT: IE= 15 ATOM: 5 energy: 15 (-0.329599646689373,0.222855097749120) Born 0 598.384856475534 Born 1 2.268592275382694E-002 Born 2 8.926364306809156E-005 CALCTMAT: IE= 16 ATOM: 5 energy: 16 (-0.287784732691086,0.222855097749120) Born 0 584.906210870405 Born 1 2.212483710007620E-002 Born 2 8.614543540464552E-005 CALCTMAT: IE= 17 ATOM: 5 energy: 17 (-0.244521870471940,0.222855097749120) Born 0 571.176824040120 Born 1 2.154954860541730E-002 Born 2 8.294610165603068E-005 CALCTMAT: IE= 18 ATOM: 5 energy: 18 (-0.200214993462277,0.222855097749120) Born 0 557.338866755334 Born 1 2.096590089210620E-002 Born 2 7.971537357751410E-005 CALCTMAT: IE= 19 ATOM: 5 energy: 19 (-0.155277782831252,0.222855097749120) Born 0 543.529370403614 Born 1 2.037999164025815E-002 Born 2 7.651809809186205E-005 CALCTMAT: IE= 20 ATOM: 5 energy: 20 (-0.110129805031425,0.222855097749120) Born 0 529.879216816334 Born 1 1.979834681003847E-002 Born 2 7.343927488400275E-005 CALCTMAT: IE= 21 ATOM: 5 energy: 21 (-6.519259440040018E-002,0.222855097749120) Born 0 516.512587459348 Born 1 1.922809985298870E-002 Born 2 7.058384181387819E-005 CALCTMAT: IE= 22 ATOM: 5 energy: 22 (-2.088571739073730E-002,0.222855097749120) Born 0 503.546734500770 Born 1 1.867699953317872E-002 Born 2 6.806270077112926E-005 CALCTMAT: IE= 23 ATOM: 5 energy: 23 (2.237714482840941E-002,0.222855097749120) Born 0 491.091745627549 Born 1 1.815299752363196E-002 Born 2 6.596224695346517E-005 CALCTMAT: IE= 24 ATOM: 5 energy: 24 (6.419205882669649E-002,0.222855097749120) Born 0 479.249878936158 Born 1 1.766336191900368E-002 Born 2 6.431399519773902E-005 CALCTMAT: IE= 25 ATOM: 5 energy: 25 (0.104168610369242,0.222855097749120) Born 0 468.114285937737 Born 1 1.721370595233037E-002 Born 2 6.308945197607169E-005 CALCTMAT: IE= 26 ATOM: 5 energy: 26 (0.141933549674040,0.222855097749120) Born 0 457.767446306133 Born 1 1.680747904586464E-002 Born 2 6.222183638976672E-005 CALCTMAT: IE= 27 ATOM: 5 energy: 27 (0.177134276460728,0.222855097749120) Born 0 448.279934878682 Born 1 1.644608691667506E-002 Born 2 6.163332699723778E-005 CALCTMAT: IE= 28 ATOM: 5 energy: 28 (0.209442132307313,0.222855097749120) Born 0 439.709980621080 Born 1 1.612939505441046E-002 Born 2 6.125228224601377E-005 CALCTMAT: IE= 29 ATOM: 5 energy: 29 (0.238555469707510,0.222855097749120) Born 0 432.103906528917 Born 1 1.585630573086889E-002 Born 2 6.101961049112881E-005 CALCTMAT: IE= 30 ATOM: 5 energy: 30 (0.264202469523484,0.222855097749120) Born 0 425.497264985147 Born 1 1.562523819441379E-002 Born 2 6.088911514404852E-005 CALCTMAT: IE= 31 ATOM: 5 energy: 31 (0.286143681577216,0.222855097749120) Born 0 419.916383878155 Born 1 1.543447014219271E-002 Born 2 6.082566503852709E-005 CALCTMAT: IE= 32 ATOM: 5 energy: 32 (0.304174268384907,0.222855097749120) Born 0 415.380054900603 Born 1 1.528235878714707E-002 Born 2 6.080304090205589E-005 CALCTMAT: IE= 33 ATOM: 5 energy: 33 (0.318125947862948,0.222855097749120) Born 0 411.901154529016 Born 1 1.516747468776969E-002 Born 2 6.080209951331118E-005 CALCTMAT: IE= 34 ATOM: 5 energy: 34 (0.327868726071364,0.222855097749120) Born 0 409.488032142228 Born 1 1.508867733615257E-002 Born 2 6.080938521695827E-005 CALCTMAT: IE= 35 ATOM: 5 energy: 35 (0.333313825160306,0.222855097749120) Born 0 408.145231421839 Born 1 1.504514317221643E-002 Born 2 6.081615571723151E-005 CALCTMAT: IE= 36 ATOM: 5 energy: 36 (0.352394778694385,0.222855097749120) Born 0 403.473060500897 Born 1 1.489539387649607E-002 Born 2 6.085423694818892E-005 CALCTMAT: IE= 37 ATOM: 5 energy: 37 (0.413457681986974,0.222855097749120) Born 0 388.873453058587 Born 1 1.444414809491042E-002 Born 2 6.110513210305494E-005 CALCTMAT: IE= 38 ATOM: 5 energy: 38 (0.473193414749462,0.222855097749120) Born 0 375.116508585044 Born 1 1.404067226089160E-002 Born 2 6.149839956004946E-005 CALCTMAT: IE= 39 ATOM: 5 energy: 39 (0.486600228137323,0.206936876481326) Born 0 371.423073818849 Born 1 1.387774055083248E-002 Born 2 6.111623756161849E-005 CALCTMAT: IE= 40 ATOM: 5 energy: 40 (0.486600228137323,0.175100433945737) Born 0 370.061719343649 Born 1 1.371993347961441E-002 Born 2 6.013822524629319E-005 CALCTMAT: IE= 41 ATOM: 5 energy: 41 (0.486600228137323,0.143263991410149) Born 0 368.690379474514 Born 1 1.355719072011468E-002 Born 2 5.915503851048216E-005 CALCTMAT: IE= 42 ATOM: 5 energy: 42 (0.486600228137323,0.111427548874560) Born 0 367.306526467526 Born 1 1.338934696430554E-002 Born 2 5.817080476129755E-005 CALCTMAT: IE= 43 ATOM: 5 energy: 43 (0.486600228137323,7.959110633897150E-002) Born 0 365.907279705452 Born 1 1.321627384920443E-002 Born 2 5.719003836612100E-005 CALCTMAT: IE= 44 ATOM: 5 energy: 44 (0.486600228137323,4.775466380338290E-002) Born 0 364.489361138302 Born 1 1.303789071171961E-002 Born 2 5.621750239981487E-005 CALCTMAT: IE= 45 ATOM: 5 energy: 45 (0.486600228137323,1.591822126779430E-002) Born 0 363.049050286411 Born 1 1.294222295198527E-002 Born 2 5.525803359610472E-005 atom: 5 CALCTMAT: IE= 1 ATOM: 5 energy: 1 (-0.600000000000000,2.511614065458324E-002) Born 0 689.506048332011 Born 1 2.634530525552568E-002 Born 2 1.084680787470274E-004 CALCTMAT: IE= 2 ATOM: 5 energy: 2 (-0.600000000000000,0.111427548874560) Born 0 689.819998636869 Born 1 2.636913533061051E-002 Born 2 1.087813986565190E-004 CALCTMAT: IE= 3 ATOM: 5 energy: 3 (-0.600000000000000,0.197738957094537) Born 0 690.526483130841 Born 1 2.642586401096213E-002 Born 2 1.094973446769194E-004 CALCTMAT: IE= 4 ATOM: 5 energy: 4 (-0.598721413022983,0.222855097749120) Born 0 690.345016865630 Born 1 2.642982991902739E-002 Born 2 1.096757497700631E-004 CALCTMAT: IE= 5 ATOM: 5 energy: 5 (-0.593276313934041,0.222855097749120) Born 0 688.390552942580 Born 1 2.635153800657617E-002 Born 2 1.092566526602204E-004 CALCTMAT: IE= 6 ATOM: 5 energy: 6 (-0.583533535725625,0.222855097749120) Born 0 684.903528461914 Born 1 2.621173743766691E-002 Born 2 1.085075431086437E-004 CALCTMAT: IE= 7 ATOM: 5 energy: 7 (-0.569581856247584,0.222855097749120) Born 0 679.932454969865 Born 1 2.601217403936282E-002 Born 2 1.074364915045614E-004 CALCTMAT: IE= 8 ATOM: 5 energy: 8 (-0.551551269439892,0.222855097749120) Born 0 673.546794034363 Born 1 2.575535309430485E-002 Born 2 1.060551158553538E-004 CALCTMAT: IE= 9 ATOM: 5 energy: 9 (-0.529610057386161,0.222855097749120) Born 0 665.834625766573 Born 1 2.544445452010495E-002 Born 2 1.043781891393571E-004 CALCTMAT: IE= 10 ATOM: 5 energy: 10 (-0.503963057570187,0.222855097749120) Born 0 656.900467513035 Born 1 2.508325651522107E-002 Born 2 1.024233252932474E-004 CALCTMAT: IE= 11 ATOM: 5 energy: 11 (-0.474849720169990,0.222855097749120) Born 0 646.862819524276 Born 1 2.467605080326575E-002 Born 2 1.002106705832172E-004 CALCTMAT: IE= 12 ATOM: 5 energy: 12 (-0.442541864323405,0.222855097749120) Born 0 635.851496362031 Born 1 2.422755221452455E-002 Born 2 9.776264414684169E-005 CALCTMAT: IE= 13 ATOM: 5 energy: 13 (-0.407341137536717,0.222855097749120) Born 0 624.004841716965 Born 1 2.374280747169755E-002 Born 2 9.510380316784038E-005 CALCTMAT: IE= 14 ATOM: 5 energy: 14 (-0.369576198231919,0.222855097749120) Born 0 611.466930054504 Born 1 2.322710925726987E-002 Born 2 9.226094824443477E-005 CALCTMAT: IE= 15 ATOM: 5 energy: 15 (-0.329599646689373,0.222855097749120) Born 0 598.384856521208 Born 1 2.268592317370896E-002 Born 2 8.926364630488267E-005 CALCTMAT: IE= 16 ATOM: 5 energy: 16 (-0.287784732691086,0.222855097749120) Born 0 584.906210916087 Born 1 2.212483750967877E-002 Born 2 8.614543852868905E-005 CALCTMAT: IE= 17 ATOM: 5 energy: 17 (-0.244521870471940,0.222855097749120) Born 0 571.176824085829 Born 1 2.154954900449169E-002 Born 2 8.294610466420535E-005 CALCTMAT: IE= 18 ATOM: 5 energy: 18 (-0.200214993462277,0.222855097749120) Born 0 557.338866801087 Born 1 2.096590128048776E-002 Born 2 7.971537646903450E-005 CALCTMAT: IE= 19 ATOM: 5 energy: 19 (-0.155277782831252,0.222855097749120) Born 0 543.529370449431 Born 1 2.037999201791927E-002 Born 2 7.651810086804771E-005 CALCTMAT: IE= 20 ATOM: 5 energy: 20 (-0.110129805031425,0.222855097749120) Born 0 529.879216862234 Born 1 1.979834717704624E-002 Born 2 7.343927754902556E-005 CALCTMAT: IE= 21 ATOM: 5 energy: 21 (-6.519259440040018E-002,0.222855097749120) Born 0 516.512587505350 Born 1 1.922810020955533E-002 Born 2 7.058384437575227E-005 CALCTMAT: IE= 22 ATOM: 5 energy: 22 (-2.088571739073730E-002,0.222855097749120) Born 0 503.546734546888 Born 1 1.867699987965315E-002 Born 2 6.806270324164989E-005 CALCTMAT: IE= 23 ATOM: 5 energy: 23 (2.237714482840941E-002,0.222855097749120) Born 0 491.091745673792 Born 1 1.815299786051077E-002 Born 2 6.596224934783873E-005 CALCTMAT: IE= 24 ATOM: 5 energy: 24 (6.419205882669649E-002,0.222855097749120) Born 0 479.249878982525 Born 1 1.766336224690528E-002 Born 2 6.431399753243950E-005 CALCTMAT: IE= 25 ATOM: 5 energy: 25 (0.104168610369242,0.222855097749120) Born 0 468.114285984221 Born 1 1.721370627198199E-002 Born 2 6.308945426610369E-005 CALCTMAT: IE= 26 ATOM: 5 energy: 26 (0.141933549674040,0.222855097749120) Born 0 457.767446352718 Born 1 1.680747935805963E-002 Born 2 6.222183864785533E-005 CALCTMAT: IE= 27 ATOM: 5 energy: 27 (0.177134276460728,0.222855097749120) Born 0 448.279934925346 Born 1 1.644608722222479E-002 Born 2 6.163332923361553E-005 CALCTMAT: IE= 28 ATOM: 5 energy: 28 (0.209442132307313,0.222855097749120) Born 0 439.709980667801 Born 1 1.612939535413904E-002 Born 2 6.125228446839216E-005 CALCTMAT: IE= 29 ATOM: 5 energy: 29 (0.238555469707510,0.222855097749120) Born 0 432.103906575672 Born 1 1.585630602556872E-002 Born 2 6.101961270492483E-005 CALCTMAT: IE= 30 ATOM: 5 energy: 30 (0.264202469523484,0.222855097749120) Born 0 425.497265031918 Born 1 1.562523848485439E-002 Born 2 6.088911735248622E-005 CALCTMAT: IE= 31 ATOM: 5 energy: 31 (0.286143681577216,0.222855097749120) Born 0 419.916383924924 Born 1 1.543447042911416E-002 Born 2 6.082566724444680E-005 CALCTMAT: IE= 32 ATOM: 5 energy: 32 (0.304174268384907,0.222855097749120) Born 0 415.380054947362 Born 1 1.528235907126134E-002 Born 2 6.080304310668361E-005 CALCTMAT: IE= 33 ATOM: 5 energy: 33 (0.318125947862948,0.222855097749120) Born 0 411.901154575761 Born 1 1.516747496976377E-002 Born 2 6.080210171773754E-005 CALCTMAT: IE= 34 ATOM: 5 energy: 34 (0.327868726071364,0.222855097749120) Born 0 409.488032188960 Born 1 1.508867761669557E-002 Born 2 6.080938742133056E-005 CALCTMAT: IE= 35 ATOM: 5 energy: 35 (0.333313825160306,0.222855097749120) Born 0 408.145231468562 Born 1 1.504514345195227E-002 Born 2 6.081615792181918E-005 CALCTMAT: IE= 36 ATOM: 5 energy: 36 (0.352394778694385,0.222855097749120) Born 0 403.473060547583 Born 1 1.489539415346749E-002 Born 2 6.085423915370611E-005 CALCTMAT: IE= 37 ATOM: 5 energy: 37 (0.413457681986974,0.222855097749120) Born 0 388.873453105074 Born 1 1.444414836352858E-002 Born 2 6.110513431664345E-005 CALCTMAT: IE= 38 ATOM: 5 energy: 38 (0.473193414749462,0.222855097749120) Born 0 375.116508631214 Born 1 1.404067252203062E-002 Born 2 6.149840178618471E-005 CALCTMAT: IE= 39 ATOM: 5 energy: 39 (0.486600228137323,0.206936876481326) Born 0 371.423073865362 Born 1 1.387774080899708E-002 Born 2 6.111623977400340E-005 CALCTMAT: IE= 40 ATOM: 5 energy: 40 (0.486600228137323,0.175100433945737) Born 0 370.061719391038 Born 1 1.371993373495768E-002 Born 2 6.013822742434487E-005 CALCTMAT: IE= 41 ATOM: 5 energy: 41 (0.486600228137323,0.143263991410149) Born 0 368.690379522801 Born 1 1.355719097254780E-002 Born 2 5.915504065417017E-005 CALCTMAT: IE= 42 ATOM: 5 energy: 42 (0.486600228137323,0.111427548874560) Born 0 367.306526516737 Born 1 1.338934721373417E-002 Born 2 5.817080687024342E-005 CALCTMAT: IE= 43 ATOM: 5 energy: 43 (0.486600228137323,7.959110633897150E-002) Born 0 365.907279755610 Born 1 1.321627409553238E-002 Born 2 5.719004044054157E-005 CALCTMAT: IE= 44 ATOM: 5 energy: 44 (0.486600228137323,4.775466380338290E-002) Born 0 364.489361189436 Born 1 1.303789095485547E-002 Born 2 5.621750444009818E-005 CALCTMAT: IE= 45 ATOM: 5 energy: 45 (0.486600228137323,1.591822126779430E-002) Born 0 363.049050338552 Born 1 1.294222308179285E-002 Born 2 5.525803560291945E-005 atom: 6 CALCTMAT: IE= 1 ATOM: 6 energy: 1 (-0.600000000000000,2.511614065458324E-002) Born 0 686.079125123517 Born 1 1.889746549260437E-002 Born 2 3.085433774758240E-005 CALCTMAT: IE= 2 ATOM: 6 energy: 2 (-0.600000000000000,0.111427548874560) Born 0 686.401228291114 Born 1 1.885398467001306E-002 Born 2 3.061046102516874E-005 CALCTMAT: IE= 3 ATOM: 6 energy: 3 (-0.600000000000000,0.197738957094537) Born 0 687.125921153809 Born 1 1.882139005378463E-002 Born 2 3.038451910082054E-005 CALCTMAT: IE= 4 ATOM: 6 energy: 4 (-0.598721413022983,0.222855097749120) Born 0 686.951727917502 Born 1 1.880225436377486E-002 Born 2 3.030346339704495E-005 CALCTMAT: IE= 5 ATOM: 6 energy: 5 (-0.593276313934041,0.222855097749120) Born 0 684.997929462627 Born 1 1.875254001814177E-002 Born 2 3.022371176750477E-005 CALCTMAT: IE= 6 ATOM: 6 energy: 6 (-0.583533535725625,0.222855097749120) Born 0 681.512062399622 Born 1 1.866380879781085E-002 Born 2 3.008136881875617E-005 CALCTMAT: IE= 7 ATOM: 6 energy: 7 (-0.569581856247584,0.222855097749120) Born 0 676.542571110626 Born 1 1.853723763138159E-002 Born 2 2.987831929465433E-005 CALCTMAT: IE= 8 ATOM: 6 energy: 8 (-0.551551269439892,0.222855097749120) Born 0 670.158821548294 Born 1 1.837451435909625E-002 Born 2 2.961726154836843E-005 CALCTMAT: IE= 9 ATOM: 6 energy: 9 (-0.529610057386161,0.222855097749120) Born 0 662.448771888549 Born 1 1.817778182605239E-002 Born 2 2.930161280825787E-005 CALCTMAT: IE= 10 ATOM: 6 energy: 10 (-0.503963057570187,0.222855097749120) Born 0 653.516793763107 Born 1 1.794958641575630E-002 Born 2 2.893542111572654E-005 CALCTMAT: IE= 11 ATOM: 6 energy: 11 (-0.474849720169990,0.222855097749120) Born 0 643.481221082322 Born 1 1.769281995638459E-002 Born 2 2.852326560245994E-005 CALCTMAT: IE= 12 ATOM: 6 energy: 12 (-0.442541864323405,0.222855097749120) Born 0 632.471685285322 Born 1 1.741065615041682E-002 Born 2 2.807014751164542E-005 CALCTMAT: IE= 13 ATOM: 6 energy: 13 (-0.407341137536717,0.222855097749120) Born 0 620.626334808477 Born 1 1.710648365563739E-002 Born 2 2.758137549606684E-005 CALCTMAT: IE= 14 ATOM: 6 energy: 14 (-0.369576198231919,0.222855097749120) Born 0 608.089042397750 Born 1 1.678383812284497E-002 Born 2 2.706244835477493E-005 CALCTMAT: IE= 15 ATOM: 6 energy: 15 (-0.329599646689373,0.222855097749120) Born 0 595.006702048151 Born 1 1.644633555963361E-002 Born 2 2.651893968873763E-005 CALCTMAT: IE= 16 ATOM: 6 energy: 16 (-0.287784732691086,0.222855097749120) Born 0 581.526711944916 Born 1 1.609760955804271E-002 Born 2 2.595638884262147E-005 CALCTMAT: IE= 17 ATOM: 6 energy: 17 (-0.244521870471940,0.222855097749120) Born 0 567.794732653715 Born 1 1.574125547190454E-002 Born 2 2.538020662493205E-005 CALCTMAT: IE= 18 ATOM: 6 energy: 18 (-0.200214993462277,0.222855097749120) Born 0 553.952801906391 Born 1 1.538078603758752E-002 Born 2 2.479561122844198E-005 CALCTMAT: IE= 19 ATOM: 6 energy: 19 (-0.155277782831252,0.222855097749120) Born 0 540.137876921212 Born 1 1.501960567327316E-002 Born 2 2.420762482662140E-005 CALCTMAT: IE= 20 ATOM: 6 energy: 20 (-0.110129805031425,0.222855097749120) Born 0 526.480852793096 Born 1 1.466101387084765E-002 Born 2 2.362117954831033E-005 CALCTMAT: IE= 21 ATOM: 6 energy: 21 (-6.519259440040018E-002,0.222855097749120) Born 0 513.106045820809 Born 1 1.430824525697522E-002 Born 2 2.304137209287617E-005 CALCTMAT: IE= 22 ATOM: 6 energy: 22 (-2.088571739073730E-002,0.222855097749120) Born 0 500.130996020395 Born 1 1.396453014019376E-002 Born 2 2.247379667814486E-005 CALCTMAT: IE= 23 ATOM: 6 energy: 23 (2.237714482840941E-002,0.222855097749120) Born 0 487.666241919004 Born 1 1.363311368365709E-002 Born 2 2.192467072398240E-005 CALCTMAT: IE= 24 ATOM: 6 energy: 24 (6.419205882669649E-002,0.222855097749120) Born 0 475.814620999512 Born 1 1.331716558542023E-002 Born 2 2.140044722116395E-005 CALCTMAT: IE= 25 ATOM: 6 energy: 25 (0.104168610369242,0.222855097749120) Born 0 464.669907458029 Born 1 1.301960527520206E-002 Born 2 2.090706270814594E-005 CALCTMAT: IE= 26 ATOM: 6 energy: 26 (0.141933549674040,0.222855097749120) Born 0 454.315135902862 Born 1 1.274295348795572E-002 Born 2 2.044935750628902E-005 CALCTMAT: IE= 27 ATOM: 6 energy: 27 (0.177134276460728,0.222855097749120) Born 0 444.821272887116 Born 1 1.248927689214678E-002 Born 2 2.003094291198271E-005 CALCTMAT: IE= 28 ATOM: 6 energy: 28 (0.209442132307313,0.222855097749120) Born 0 436.246724866911 Born 1 1.226020755101787E-002 Born 2 1.965437133206088E-005 CALCTMAT: IE= 29 ATOM: 6 energy: 29 (0.238555469707510,0.222855097749120) Born 0 428.637776269525 Born 1 1.205699601224252E-002 Born 2 1.932138635682091E-005 CALCTMAT: IE= 30 ATOM: 6 energy: 30 (0.264202469523484,0.222855097749120) Born 0 422.029760377143 Born 1 1.188057313309084E-002 Born 2 1.903314364968866E-005 CALCTMAT: IE= 31 ATOM: 6 energy: 31 (0.286143681577216,0.222855097749120) Born 0 416.448661688217 Born 1 1.173161075879768E-002 Born 2 1.879038078568697E-005 CALCTMAT: IE= 32 ATOM: 6 energy: 32 (0.304174268384907,0.222855097749120) Born 0 411.912866812190 Born 1 1.161057745799313E-002 Born 2 1.859354448357616E-005 CALCTMAT: IE= 33 ATOM: 6 energy: 33 (0.318125947862948,0.222855097749120) Born 0 408.434844609114 Born 1 1.151778722332064E-002 Born 2 1.844288615653300E-005 CALCTMAT: IE= 34 ATOM: 6 energy: 34 (0.327868726071364,0.222855097749120) Born 0 406.022584519148 Born 1 1.145343909567174E-002 Born 2 1.833853163263620E-005 CALCTMAT: IE= 35 ATOM: 6 energy: 35 (0.333313825160306,0.222855097749120) Born 0 404.680356914689 Born 1 1.141763754200825E-002 Born 2 1.828051511203559E-005 CALCTMAT: IE= 36 ATOM: 6 energy: 36 (0.352394778694385,0.222855097749120) Born 0 400.010722357298 Born 1 1.129309923270016E-002 Born 2 1.807893971355158E-005 CALCTMAT: IE= 37 ATOM: 6 energy: 37 (0.413457681986974,0.222855097749120) Born 0 385.425010244382 Born 1 1.090424265026270E-002 Born 2 1.745185093156532E-005 CALCTMAT: IE= 38 ATOM: 6 energy: 38 (0.473193414749462,0.222855097749120) Born 0 371.690601137577 Born 1 1.053823232733298E-002 Born 2 1.686459395911014E-005 CALCTMAT: IE= 39 ATOM: 6 energy: 39 (0.486600228137323,0.206936876481326) Born 0 367.971723665336 Born 1 1.043904616028418E-002 Born 2 1.670968541805433E-005 CALCTMAT: IE= 40 ATOM: 6 energy: 40 (0.486600228137323,0.175100433945737) Born 0 366.545780112289 Born 1 1.040066284560844E-002 Born 2 1.665526658563939E-005 CALCTMAT: IE= 41 ATOM: 6 energy: 41 (0.486600228137323,0.143263991410149) Born 0 365.108294326282 Born 1 1.036170168466439E-002 Born 2 1.659911826712331E-005 CALCTMAT: IE= 42 ATOM: 6 energy: 42 (0.486600228137323,0.111427548874560) Born 0 363.656613321085 Born 1 1.032207870124799E-002 Born 2 1.654107421959111E-005 CALCTMAT: IE= 43 ATOM: 6 energy: 43 (0.486600228137323,7.959110633897150E-002) Born 0 362.187713663206 Born 1 1.028170144030385E-002 Born 2 1.648096176579337E-005 CALCTMAT: IE= 44 ATOM: 6 energy: 44 (0.486600228137323,4.775466380338290E-002) Born 0 360.698155216235 Born 1 1.024046818948734E-002 Born 2 1.641860239908485E-005 CALCTMAT: IE= 45 ATOM: 6 energy: 45 (0.486600228137323,1.591822126779430E-002) Born 0 359.184034675820 Born 1 1.019826712901323E-002 Born 2 1.635381206396085E-005 atom: 6 CALCTMAT: IE= 1 ATOM: 6 energy: 1 (-0.600000000000000,2.511614065458324E-002) Born 0 686.079125124966 Born 1 1.889746548969946E-002 Born 2 3.085433776773217E-005 CALCTMAT: IE= 2 ATOM: 6 energy: 2 (-0.600000000000000,0.111427548874560) Born 0 686.401228292558 Born 1 1.885398466714453E-002 Born 2 3.061046102703529E-005 CALCTMAT: IE= 3 ATOM: 6 energy: 3 (-0.600000000000000,0.197738957094537) Born 0 687.125921155240 Born 1 1.882139005091541E-002 Born 2 3.038451912364374E-005 CALCTMAT: IE= 4 ATOM: 6 energy: 4 (-0.598721413022983,0.222855097749120) Born 0 686.951727918928 Born 1 1.880225436086585E-002 Born 2 3.030346342067084E-005 CALCTMAT: IE= 5 ATOM: 6 energy: 5 (-0.593276313934041,0.222855097749120) Born 0 684.997929464054 Born 1 1.875254001526598E-002 Born 2 3.022371180608330E-005 CALCTMAT: IE= 6 ATOM: 6 energy: 6 (-0.583533535725625,0.222855097749120) Born 0 681.512062401052 Born 1 1.866380879493511E-002 Born 2 3.008136882843458E-005 CALCTMAT: IE= 7 ATOM: 6 energy: 7 (-0.569581856247584,0.222855097749120) Born 0 676.542571112061 Born 1 1.853723762852542E-002 Born 2 2.987831932707193E-005 CALCTMAT: IE= 8 ATOM: 6 energy: 8 (-0.551551269439892,0.222855097749120) Born 0 670.158821549733 Born 1 1.837451435629218E-002 Born 2 2.961726154091257E-005 CALCTMAT: IE= 9 ATOM: 6 energy: 9 (-0.529610057386161,0.222855097749120) Born 0 662.448771889995 Born 1 1.817778182329146E-002 Born 2 2.930161281072317E-005 CALCTMAT: IE= 10 ATOM: 6 energy: 10 (-0.503963057570187,0.222855097749120) Born 0 653.516793764560 Born 1 1.794958641300375E-002 Born 2 2.893542114822415E-005 CALCTMAT: IE= 11 ATOM: 6 energy: 11 (-0.474849720169990,0.222855097749120) Born 0 643.481221083783 Born 1 1.769281995372753E-002 Born 2 2.852326559988904E-005 CALCTMAT: IE= 12 ATOM: 6 energy: 12 (-0.442541864323405,0.222855097749120) Born 0 632.471685286794 Born 1 1.741065614773409E-002 Born 2 2.807014753648958E-005 CALCTMAT: IE= 13 ATOM: 6 energy: 13 (-0.407341137536717,0.222855097749120) Born 0 620.626334809959 Born 1 1.710648365306587E-002 Born 2 2.758137549086986E-005 CALCTMAT: IE= 14 ATOM: 6 energy: 14 (-0.369576198231919,0.222855097749120) Born 0 608.089042399245 Born 1 1.678383812028325E-002 Born 2 2.706244836960545E-005 CALCTMAT: IE= 15 ATOM: 6 energy: 15 (-0.329599646689373,0.222855097749120) Born 0 595.006702049659 Born 1 1.644633555713296E-002 Born 2 2.651893970176972E-005 CALCTMAT: IE= 16 ATOM: 6 energy: 16 (-0.287784732691086,0.222855097749120) Born 0 581.526711946438 Born 1 1.609760955562574E-002 Born 2 2.595638883565242E-005 CALCTMAT: IE= 17 ATOM: 6 energy: 17 (-0.244521870471940,0.222855097749120) Born 0 567.794732655252 Born 1 1.574125546953261E-002 Born 2 2.538020663142793E-005 CALCTMAT: IE= 18 ATOM: 6 energy: 18 (-0.200214993462277,0.222855097749120) Born 0 553.952801907946 Born 1 1.538078603527140E-002 Born 2 2.479561124127122E-005 CALCTMAT: IE= 19 ATOM: 6 energy: 19 (-0.155277782831252,0.222855097749120) Born 0 540.137876922784 Born 1 1.501960567099804E-002 Born 2 2.420762483199221E-005 CALCTMAT: IE= 20 ATOM: 6 energy: 20 (-0.110129805031425,0.222855097749120) Born 0 526.480852794687 Born 1 1.466101386865357E-002 Born 2 2.362117955241532E-005 CALCTMAT: IE= 21 ATOM: 6 energy: 21 (-6.519259440040018E-002,0.222855097749120) Born 0 513.106045822419 Born 1 1.430824525482875E-002 Born 2 2.304137210557968E-005 CALCTMAT: IE= 22 ATOM: 6 energy: 22 (-2.088571739073730E-002,0.222855097749120) Born 0 500.130996022025 Born 1 1.396453013808738E-002 Born 2 2.247379671798192E-005 CALCTMAT: IE= 23 ATOM: 6 energy: 23 (2.237714482840941E-002,0.222855097749120) Born 0 487.666241920653 Born 1 1.363311368161162E-002 Born 2 2.192467075607959E-005 CALCTMAT: IE= 24 ATOM: 6 energy: 24 (6.419205882669649E-002,0.222855097749120) Born 0 475.814621001180 Born 1 1.331716558342202E-002 Born 2 2.140044722278897E-005 CALCTMAT: IE= 25 ATOM: 6 energy: 25 (0.104168610369242,0.222855097749120) Born 0 464.669907459714 Born 1 1.301960527326068E-002 Born 2 2.090706271446004E-005 CALCTMAT: IE= 26 ATOM: 6 energy: 26 (0.141933549674040,0.222855097749120) Born 0 454.315135904563 Born 1 1.274295348605406E-002 Born 2 2.044935750156087E-005 CALCTMAT: IE= 27 ATOM: 6 energy: 27 (0.177134276460728,0.222855097749120) Born 0 444.821272888831 Born 1 1.248927689027332E-002 Born 2 2.003094294280740E-005 CALCTMAT: IE= 28 ATOM: 6 energy: 28 (0.209442132307313,0.222855097749120) Born 0 436.246724868638 Born 1 1.226020754919935E-002 Born 2 1.965437134971967E-005 CALCTMAT: IE= 29 ATOM: 6 energy: 29 (0.238555469707510,0.222855097749120) Born 0 428.637776271261 Born 1 1.205699601045313E-002 Born 2 1.932138637578034E-005 CALCTMAT: IE= 30 ATOM: 6 energy: 30 (0.264202469523484,0.222855097749120) Born 0 422.029760378887 Born 1 1.188057313133629E-002 Born 2 1.903314366827813E-005 CALCTMAT: IE= 31 ATOM: 6 energy: 31 (0.286143681577216,0.222855097749120) Born 0 416.448661689967 Born 1 1.173161075706535E-002 Born 2 1.879038077988167E-005 CALCTMAT: IE= 32 ATOM: 6 energy: 32 (0.304174268384907,0.222855097749120) Born 0 411.912866813944 Born 1 1.161057745627845E-002 Born 2 1.859354449629934E-005 CALCTMAT: IE= 33 ATOM: 6 energy: 33 (0.318125947862948,0.222855097749120) Born 0 408.434844610870 Born 1 1.151778722162507E-002 Born 2 1.844288613888128E-005 CALCTMAT: IE= 34 ATOM: 6 energy: 34 (0.327868726071364,0.222855097749120) Born 0 406.022584520906 Born 1 1.145343909399174E-002 Born 2 1.833853161527782E-005 CALCTMAT: IE= 35 ATOM: 6 energy: 35 (0.333313825160306,0.222855097749120) Born 0 404.680356916448 Born 1 1.141763754031680E-002 Born 2 1.828051512182038E-005 CALCTMAT: IE= 36 ATOM: 6 energy: 36 (0.352394778694385,0.222855097749120) Born 0 400.010722359060 Born 1 1.129309923100708E-002 Born 2 1.807893971712725E-005 CALCTMAT: IE= 37 ATOM: 6 energy: 37 (0.413457681986974,0.222855097749120) Born 0 385.425010246149 Born 1 1.090424264865729E-002 Born 2 1.745185093818059E-005 CALCTMAT: IE= 38 ATOM: 6 energy: 38 (0.473193414749462,0.222855097749120) Born 0 371.690601139341 Born 1 1.053823232578469E-002 Born 2 1.686459396948173E-005 CALCTMAT: IE= 39 ATOM: 6 energy: 39 (0.486600228137323,0.206936876481326) Born 0 367.971723667121 Born 1 1.043904615876041E-002 Born 2 1.670968541193073E-005 CALCTMAT: IE= 40 ATOM: 6 energy: 40 (0.486600228137323,0.175100433945737) Born 0 366.545780114119 Born 1 1.040066284409395E-002 Born 2 1.665526659692324E-005 CALCTMAT: IE= 41 ATOM: 6 energy: 41 (0.486600228137323,0.143263991410149) Born 0 365.108294328157 Born 1 1.036170168312075E-002 Born 2 1.659911828143680E-005 CALCTMAT: IE= 42 ATOM: 6 energy: 42 (0.486600228137323,0.111427548874560) Born 0 363.656613323009 Born 1 1.032207869973297E-002 Born 2 1.654107423333387E-005 CALCTMAT: IE= 43 ATOM: 6 energy: 43 (0.486600228137323,7.959110633897150E-002) Born 0 362.187713665178 Born 1 1.028170143881017E-002 Born 2 1.648096177715707E-005 CALCTMAT: IE= 44 ATOM: 6 energy: 44 (0.486600228137323,4.775466380338290E-002) Born 0 360.698155218257 Born 1 1.024046818798465E-002 Born 2 1.641860241643470E-005 CALCTMAT: IE= 45 ATOM: 6 energy: 45 (0.486600228137323,1.591822126779430E-002) Born 0 359.184034677894 Born 1 1.019826712752232E-002 Born 2 1.635381208320033E-005 TBREF: GREF for energy: 1 -0.60000000 0.02511614 TBREF: GREF for energy: 2 -0.60000000 0.11142755 TBREF: GREF for energy: 3 -0.60000000 0.19773896 TBREF: GREF for energy: 4 -0.59872141 0.22285510 TBREF: GREF for energy: 5 -0.59327631 0.22285510 TBREF: GREF for energy: 6 -0.58353354 0.22285510 TBREF: GREF for energy: 7 -0.56958186 0.22285510 TBREF: GREF for energy: 8 -0.55155127 0.22285510 TBREF: GREF for energy: 9 -0.52961006 0.22285510 TBREF: GREF for energy: 10 -0.50396306 0.22285510 TBREF: GREF for energy: 11 -0.47484972 0.22285510 TBREF: GREF for energy: 12 -0.44254186 0.22285510 TBREF: GREF for energy: 13 -0.40734114 0.22285510 TBREF: GREF for energy: 14 -0.36957620 0.22285510 TBREF: GREF for energy: 15 -0.32959965 0.22285510 TBREF: GREF for energy: 16 -0.28778473 0.22285510 TBREF: GREF for energy: 17 -0.24452187 0.22285510 TBREF: GREF for energy: 18 -0.20021499 0.22285510 TBREF: GREF for energy: 19 -0.15527778 0.22285510 TBREF: GREF for energy: 20 -0.11012981 0.22285510 TBREF: GREF for energy: 21 -0.06519259 0.22285510 TBREF: GREF for energy: 22 -0.02088572 0.22285510 TBREF: GREF for energy: 23 0.02237714 0.22285510 TBREF: GREF for energy: 24 0.06419206 0.22285510 TBREF: GREF for energy: 25 0.10416861 0.22285510 TBREF: GREF for energy: 26 0.14193355 0.22285510 TBREF: GREF for energy: 27 0.17713428 0.22285510 TBREF: GREF for energy: 28 0.20944213 0.22285510 TBREF: GREF for energy: 29 0.23855547 0.22285510 TBREF: GREF for energy: 30 0.26420247 0.22285510 TBREF: GREF for energy: 31 0.28614368 0.22285510 TBREF: GREF for energy: 32 0.30417427 0.22285510 TBREF: GREF for energy: 33 0.31812595 0.22285510 TBREF: GREF for energy: 34 0.32786873 0.22285510 TBREF: GREF for energy: 35 0.33331383 0.22285510 TBREF: GREF for energy: 36 0.35239478 0.22285510 TBREF: GREF for energy: 37 0.41345768 0.22285510 TBREF: GREF for energy: 38 0.47319341 0.22285510 TBREF: GREF for energy: 39 0.48660023 0.20693688 TBREF: GREF for energy: 40 0.48660023 0.17510043 TBREF: GREF for energy: 41 0.48660023 0.14326399 TBREF: GREF for energy: 42 0.48660023 0.11142755 TBREF: GREF for energy: 43 0.48660023 0.07959111 TBREF: GREF for energy: 44 0.48660023 0.04775466 TBREF: GREF for energy: 45 0.48660023 0.01591822 =============================================================================== < KKR1a finished > =============================================================================== =============================================================================== Inversion algorithm used : BANDED MATRIX (slab) =============================================================================== ************ IE = 1 ENERGY = -0.600000 0.025116 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 2 ENERGY = -0.600000 0.111428 KMESH = 3 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 3 ENERGY = -0.600000 0.197739 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 4 ENERGY = -0.598721 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 5 ENERGY = -0.593276 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 6 ENERGY = -0.583534 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 7 ENERGY = -0.569582 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 8 ENERGY = -0.551551 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 9 ENERGY = -0.529610 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 10 ENERGY = -0.503963 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 11 ENERGY = -0.474850 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 12 ENERGY = -0.442542 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 13 ENERGY = -0.407341 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 14 ENERGY = -0.369576 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 15 ENERGY = -0.329600 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 16 ENERGY = -0.287785 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 17 ENERGY = -0.244522 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 18 ENERGY = -0.200215 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 19 ENERGY = -0.155278 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 20 ENERGY = -0.110130 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 21 ENERGY = -0.065193 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 22 ENERGY = -0.020886 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 23 ENERGY = 0.022377 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 24 ENERGY = 0.064192 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 25 ENERGY = 0.104169 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 26 ENERGY = 0.141934 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 27 ENERGY = 0.177134 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 28 ENERGY = 0.209442 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 29 ENERGY = 0.238555 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 30 ENERGY = 0.264202 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 31 ENERGY = 0.286144 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 32 ENERGY = 0.304174 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 33 ENERGY = 0.318126 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 34 ENERGY = 0.327869 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 35 ENERGY = 0.333314 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 36 ENERGY = 0.352395 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 37 ENERGY = 0.413458 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 38 ENERGY = 0.473193 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 39 ENERGY = 0.486600 0.206937 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 40 ENERGY = 0.486600 0.175100 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 41 ENERGY = 0.486600 0.143264 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 42 ENERGY = 0.486600 0.111428 KMESH = 3 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 43 ENERGY = 0.486600 0.079591 KMESH = 3 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 44 ENERGY = 0.486600 0.047755 KMESH = 2 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 45 ENERGY = 0.486600 0.015918 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 1 ENERGY = -0.600000 0.025116 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 2 ENERGY = -0.600000 0.111428 KMESH = 3 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 3 ENERGY = -0.600000 0.197739 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 4 ENERGY = -0.598721 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 5 ENERGY = -0.593276 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 6 ENERGY = -0.583534 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 7 ENERGY = -0.569582 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 8 ENERGY = -0.551551 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 9 ENERGY = -0.529610 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 10 ENERGY = -0.503963 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 11 ENERGY = -0.474850 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 12 ENERGY = -0.442542 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 13 ENERGY = -0.407341 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 14 ENERGY = -0.369576 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 15 ENERGY = -0.329600 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 16 ENERGY = -0.287785 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 17 ENERGY = -0.244522 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 18 ENERGY = -0.200215 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 19 ENERGY = -0.155278 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 20 ENERGY = -0.110130 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 21 ENERGY = -0.065193 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 22 ENERGY = -0.020886 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 23 ENERGY = 0.022377 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 24 ENERGY = 0.064192 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 25 ENERGY = 0.104169 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 26 ENERGY = 0.141934 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 27 ENERGY = 0.177134 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 28 ENERGY = 0.209442 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 29 ENERGY = 0.238555 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 30 ENERGY = 0.264202 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 31 ENERGY = 0.286144 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 32 ENERGY = 0.304174 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 33 ENERGY = 0.318126 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 34 ENERGY = 0.327869 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 35 ENERGY = 0.333314 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 36 ENERGY = 0.352395 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 37 ENERGY = 0.413458 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 38 ENERGY = 0.473193 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 39 ENERGY = 0.486600 0.206937 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 40 ENERGY = 0.486600 0.175100 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 41 ENERGY = 0.486600 0.143264 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||| ************ IE = 42 ENERGY = 0.486600 0.111428 KMESH = 3 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 43 ENERGY = 0.486600 0.079591 KMESH = 3 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 44 ENERGY = 0.486600 0.047755 KMESH = 2 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 45 ENERGY = 0.486600 0.015918 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| =============================================================================== < KKR1b finished > =============================================================================== atom 1 energy 1 (-0.600000000000000,2.511614065458324E-002) Born 0 686.079125123516 Born 1 1.889746549260167E-002 Born 2 3.085433775030918E-005 energy 2 (-0.600000000000000,0.111427548874560) Born 0 686.401228291114 Born 1 1.885398467001680E-002 Born 2 3.061046101897918E-005 energy 3 (-0.600000000000000,0.197738957094537) Born 0 687.125921153809 Born 1 1.882139005381187E-002 Born 2 3.038451910180078E-005 energy 4 (-0.598721413022983,0.222855097749120) Born 0 686.951727917502 Born 1 1.880225436376221E-002 Born 2 3.030346340856529E-005 energy 5 (-0.593276313934041,0.222855097749120) Born 0 684.997929462627 Born 1 1.875254001812222E-002 Born 2 3.022371177515644E-005 energy 6 (-0.583533535725625,0.222855097749120) Born 0 681.512062399622 Born 1 1.866380879781690E-002 Born 2 3.008136881818557E-005 energy 7 (-0.569581856247584,0.222855097749120) Born 0 676.542571110626 Born 1 1.853723763137374E-002 Born 2 2.987831927980021E-005 energy 8 (-0.551551269439892,0.222855097749120) Born 0 670.158821548294 Born 1 1.837451435911394E-002 Born 2 2.961726153551572E-005 energy 9 (-0.529610057386161,0.222855097749120) Born 0 662.448771888549 Born 1 1.817778182605720E-002 Born 2 2.930161280037728E-005 energy 10 (-0.503963057570187,0.222855097749120) Born 0 653.516793763107 Born 1 1.794958641575240E-002 Born 2 2.893542111514274E-005 energy 11 (-0.474849720169990,0.222855097749120) Born 0 643.481221082322 Born 1 1.769281995638991E-002 Born 2 2.852326559372807E-005 energy 12 (-0.442541864323405,0.222855097749120) Born 0 632.471685285323 Born 1 1.741065615040056E-002 Born 2 2.807014750897351E-005 energy 13 (-0.407341137536717,0.222855097749120) Born 0 620.626334808476 Born 1 1.710648365563464E-002 Born 2 2.758137550090511E-005 energy 14 (-0.369576198231919,0.222855097749120) Born 0 608.089042397751 Born 1 1.678383812283907E-002 Born 2 2.706244836686287E-005 energy 15 (-0.329599646689373,0.222855097749120) Born 0 595.006702048150 Born 1 1.644633555962573E-002 Born 2 2.651893969216744E-005 energy 16 (-0.287784732691086,0.222855097749120) Born 0 581.526711944915 Born 1 1.609760955803539E-002 Born 2 2.595638885523568E-005 energy 17 (-0.244521870471940,0.222855097749120) Born 0 567.794732653714 Born 1 1.574125547189831E-002 Born 2 2.538020663861643E-005 energy 18 (-0.200214993462277,0.222855097749120) Born 0 553.952801906391 Born 1 1.538078603759546E-002 Born 2 2.479561121958230E-005 energy 19 (-0.155277782831252,0.222855097749120) Born 0 540.137876921212 Born 1 1.501960567327222E-002 Born 2 2.420762483477131E-005 energy 20 (-0.110129805031425,0.222855097749120) Born 0 526.480852793096 Born 1 1.466101387085017E-002 Born 2 2.362117954007782E-005 energy 21 (-6.519259440040018E-002,0.222855097749120) Born 0 513.106045820809 Born 1 1.430824525697771E-002 Born 2 2.304137209748994E-005 energy 22 (-2.088571739073730E-002,0.222855097749120) Born 0 500.130996020395 Born 1 1.396453014019785E-002 Born 2 2.247379668140293E-005 energy 23 (2.237714482840941E-002,0.222855097749120) Born 0 487.666241919004 Born 1 1.363311368363818E-002 Born 2 2.192467074509369E-005 energy 24 (6.419205882669649E-002,0.222855097749120) Born 0 475.814620999512 Born 1 1.331716558541509E-002 Born 2 2.140044721773418E-005 energy 25 (0.104168610369242,0.222855097749120) Born 0 464.669907458029 Born 1 1.301960527520228E-002 Born 2 2.090706270514767E-005 energy 26 (0.141933549674040,0.222855097749120) Born 0 454.315135902862 Born 1 1.274295348794475E-002 Born 2 2.044935751568749E-005 energy 27 (0.177134276460728,0.222855097749120) Born 0 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23 (2.237714482840941E-002,0.222855097749120) Born 0 487.666241920653 Born 1 1.363311368161162E-002 Born 2 2.192467075607959E-005 energy 24 (6.419205882669649E-002,0.222855097749120) Born 0 475.814621001180 Born 1 1.331716558342202E-002 Born 2 2.140044722278897E-005 energy 25 (0.104168610369242,0.222855097749120) Born 0 464.669907459714 Born 1 1.301960527326068E-002 Born 2 2.090706271446004E-005 energy 26 (0.141933549674040,0.222855097749120) Born 0 454.315135904563 Born 1 1.274295348605406E-002 Born 2 2.044935750156087E-005 energy 27 (0.177134276460728,0.222855097749120) Born 0 444.821272888831 Born 1 1.248927689027332E-002 Born 2 2.003094294280740E-005 energy 28 (0.209442132307313,0.222855097749120) Born 0 436.246724868638 Born 1 1.226020754919935E-002 Born 2 1.965437134971967E-005 energy 29 (0.238555469707510,0.222855097749120) Born 0 428.637776271261 Born 1 1.205699601045313E-002 Born 2 1.932138637578034E-005 energy 30 (0.264202469523484,0.222855097749120) Born 0 422.029760378887 Born 1 1.188057313133629E-002 Born 2 1.903314366827813E-005 energy 31 (0.286143681577216,0.222855097749120) Born 0 416.448661689967 Born 1 1.173161075706535E-002 Born 2 1.879038077988167E-005 energy 32 (0.304174268384907,0.222855097749120) Born 0 411.912866813944 Born 1 1.161057745627845E-002 Born 2 1.859354449629934E-005 energy 33 (0.318125947862948,0.222855097749120) Born 0 408.434844610870 Born 1 1.151778722162507E-002 Born 2 1.844288613888128E-005 energy 34 (0.327868726071364,0.222855097749120) Born 0 406.022584520906 Born 1 1.145343909399174E-002 Born 2 1.833853161527782E-005 energy 35 (0.333313825160306,0.222855097749120) Born 0 404.680356916448 Born 1 1.141763754031680E-002 Born 2 1.828051512182038E-005 energy 36 (0.352394778694385,0.222855097749120) Born 0 400.010722359060 Born 1 1.129309923100708E-002 Born 2 1.807893971712725E-005 energy 37 (0.413457681986974,0.222855097749120) Born 0 385.425010246149 Born 1 1.090424264865729E-002 Born 2 1.745185093818059E-005 energy 38 (0.473193414749462,0.222855097749120) Born 0 371.690601139341 Born 1 1.053823232578469E-002 Born 2 1.686459396948173E-005 energy 39 (0.486600228137323,0.206936876481326) Born 0 367.971723667121 Born 1 1.043904615876041E-002 Born 2 1.670968541193073E-005 energy 40 (0.486600228137323,0.175100433945737) Born 0 366.545780114119 Born 1 1.040066284409395E-002 Born 2 1.665526659692324E-005 energy 41 (0.486600228137323,0.143263991410149) Born 0 365.108294328157 Born 1 1.036170168312075E-002 Born 2 1.659911828143680E-005 energy 42 (0.486600228137323,0.111427548874560) Born 0 363.656613323009 Born 1 1.032207869973297E-002 Born 2 1.654107423333387E-005 energy 43 (0.486600228137323,7.959110633897150E-002) Born 0 362.187713665178 Born 1 1.028170143881017E-002 Born 2 1.648096177715707E-005 energy 44 (0.486600228137323,4.775466380338290E-002) Born 0 360.698155218257 Born 1 1.024046818798465E-002 Born 2 1.641860241643470E-005 energy 45 (0.486600228137323,1.591822126779430E-002) Born 0 359.184034677894 Born 1 1.019826712752232E-002 Born 2 1.635381208320033E-005 ############################################################################## l-decomposed valence charges and magnetic moments ############################################################################## ATOM Ne spin dn Ne spin up m_spin ================================================= 1 s = 0.00131799 0.00131799 0.0000 p = 0.00056238 0.00056238 0.0000 d = 0.00010558 0.00010558 0.0000 ns -0.00000227 -0.00000227 -0.0000 ------------------------------------ TOT 0.00198368 0.00198368 0.0000 0.00396735 =========================================== 2 s = 0.05741133 0.05741133 0.0000 p = 0.03913435 0.03913435 0.0000 d = 0.01708432 0.01708432 -0.0000 ns 0.00010749 0.00010749 0.0000 ------------------------------------ TOT 0.11373749 0.11373749 0.0000 0.22747498 =========================================== 3 s = 0.29759493 0.29759493 0.0000 p = 0.26039890 0.26039890 0.0000 d = 3.25846100 3.25846090 -0.0000 ns -0.00379468 -0.00379468 -0.0000 ------------------------------------ TOT 3.81266015 3.81266006 -0.0000 7.62532021 =========================================== 4 s = 0.29759493 0.29759493 0.0000 p = 0.26039890 0.26039890 0.0000 d = 3.25846100 3.25846090 -0.0000 ns -0.00379468 -0.00379468 -0.0000 ------------------------------------ TOT 3.81266015 3.81266006 -0.0000 7.62532021 =========================================== 5 s = 0.05741133 0.05741133 0.0000 p = 0.03913435 0.03913435 0.0000 d = 0.01708432 0.01708432 -0.0000 ns 0.00010749 0.00010749 0.0000 ------------------------------------ TOT 0.11373749 0.11373749 0.0000 0.22747498 =========================================== 6 s = 0.00131799 0.00131799 0.0000 p = 0.00056238 0.00056238 0.0000 d = 0.00010558 0.00010558 0.0000 ns -0.00000227 -0.00000227 -0.0000 ------------------------------------ TOT 0.00198368 0.00198368 0.0000 0.00396735 ############################################################################## Sum of valence charges of atoms (local summation) 15.7135250878288 ############################################################################## CORE STATES ############################################################################## nuclear charge 0.000000 core charge = 0.000000 nuclear charge 0.000000 core charge = 0.000000 nuclear charge 26.000000 core charge = 18.000000 nuclear charge 26.000000 core charge = 18.000000 nuclear charge 0.000000 core charge = 0.000000 nuclear charge 0.000000 core charge = 0.000000 ############################################################################## =============================================================================== < KKR1c finished > =============================================================================== ******************************************************************************* ****** ITERATION : 9 OUT OF 10 ****** ******************************************************************************* Atom 1 charge in wigner seitz cell = 0.003967 spin moment in wigner seitz cell = 0.000000 ============================================================================= Atom 2 charge in wigner seitz cell = 0.227475 spin moment in wigner seitz cell = 0.000000 ============================================================================= Atom 3 charge in wigner seitz cell = 25.625320 spin moment in wigner seitz cell = -0.000000 ============================================================================= Atom 4 charge in wigner seitz cell = 25.625320 spin moment in wigner seitz cell = -0.000000 ============================================================================= Atom 5 charge in wigner seitz cell = 0.227475 spin moment in wigner seitz cell = 0.000000 ============================================================================= Atom 6 charge in wigner seitz cell = 0.003967 spin moment in wigner seitz cell = 0.000000 +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ITERATION 9 charge neutrality in unit cell = -0.286475 TOTAL mag. moment in unit cell = -0.000000 old E Fermi 0.4866002281 Delta E_F = -0.31614013E-02 new E FERMI 0.4897616294 DOS(E_F) = 15.102739 +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ =============================================================================== INTERFACE MADELUNG POTENTIALS ATOM Delta_Q MONOPOLE DIPOLE --------------------------------------------- 1 0.003967 1.003598D-01 1.246006D-03 2 0.227475 -1.571433D-01 5.044724D-02 3 -0.374680 -5.708663D-03 3.467426D-02 4 -0.374680 -5.708663D-03 -3.467426D-02 5 0.227475 -1.571433D-01 -5.044724D-02 6 0.003967 1.003598D-01 -1.246006D-03 --------------------------------------------- =============================================================================== in espcb: 1 0 5 3 in espcb: 2 0 5 3 in espcb: 3 0 5 3 in espcb: 4 1 5 3 in espcb: 5 1 5 3 in espcb: 1 0 6 3 in espcb: 2 0 6 3 in espcb: 3 0 6 3 in espcb: 4 1 6 3 in espcb: 5 1 6 3 in espcb: 1 0 7 4 in espcb: 2 0 7 4 in espcb: 3 0 7 4 in espcb: 4 1 7 4 in espcb: 5 1 7 4 in espcb: 1 0 8 4 in espcb: 2 0 8 4 in espcb: 3 0 8 4 in espcb: 4 1 8 4 in espcb: 5 1 8 4 SPHERE : read LEBEDEV mesh Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Vacancies are ignored for VBC VOL INT. 54.244587223 VAV INT. -48.777856192 VMT ZERO 0.899220709 =============================================================================== MIXSTR 1.000000000000000E-002 rms-error for atom 1 :v+ + v- = 3.0995D-01 , v+ - v- = 3.2930D-12 rms-error non spherical contribution for atom 1 :v+ + v- = 3.3336D-02 , v+ - v- = 3.2514D-12 rms-error for atom 2 :v+ + v- = 8.8970D-02 , v+ - v- = 6.9041D-11 rms-error non spherical contribution for atom 2 :v+ + v- = 1.3233D-01 , v+ - v- = 6.1451D-11 rms-error for atom 3 :v+ + v- = 1.6201D-01 , v+ - v- = 7.3811D-07 rms-error non spherical contribution for atom 3 :v+ + v- = 1.4481D-01 , v+ - v- = 2.3965D-10 rms-error for atom 4 :v+ + v- = 1.6201D-01 , v+ - v- = 7.3811D-07 rms-error non spherical contribution for atom 4 :v+ + v- = 1.4481D-01 , v+ - v- = 2.3965D-10 rms-error for atom 5 :v+ + v- = 8.8970D-02 , v+ - v- = 6.9041D-11 rms-error non spherical contribution for atom 5 :v+ + v- = 1.3233D-01 , v+ - v- = 6.1451D-11 rms-error for atom 6 :v+ + v- = 3.0995D-01 , v+ - v- = 3.2931D-12 rms-error non spherical contribution for atom 6 :v+ + v- = 3.3336D-02 , v+ - v- = 3.2515D-12 ------------------------------------------------------------------------------- ITERATION 9 average rms-error : v+ + v- = 2.3792D-01 v+ - v- = 4.2615D-07 ------------------------------------------------------------------------------- mixing factor used : 1.00D-02 =============================================================================== ================================ TOTAL ENERGIES =============================== Total energies atom 1 ----------------------- single particle energies spin down core contribution : s = 0.00000000 valence contribution : s = 0.01218657 p = 0.00023346 d = 0.00005037 ns -0.00000173 single particle energies spin up core contribution : s = 0.00000000 valence contribution : s = 0.01218657 p = 0.00023346 d = 0.00005037 ns -0.00000173 -------------------------------------------------------------------- total contribution of the single particle energies : 0.02493732 band energy per atom : 0.0249373250 coulomb contribution : 0 0.00022339 1 -0.00000347 2 -0.00000098 3 -0.00000010 4 -0.00000024 -------------------------------------------------------------------- tot. coulomb contribution : 0.00021861 ex.-cor. contribution : 0 -0.00031134 1 -0.00010730 2 -0.00000399 3 0.00000097 4 0.00000030 -------------------------------------------------------------------- tot. ex.-cor. contribution : -0.00042137 eff. pot. contribution : -0.00240694 total double counting contribution : -0.00260971 Total contribution of atom 1 = 0.02232762 ---------------------------------------------------------------------- Total energies atom 2 ----------------------- single particle energies spin down core contribution : s = 0.00000000 valence contribution : s = 0.03408079 p = 0.01472531 d = 0.00646319 ns 0.00005422 single particle energies spin up core contribution : s = 0.00000000 valence contribution : s = 0.03408079 p = 0.01472531 d = 0.00646319 ns 0.00005422 -------------------------------------------------------------------- total contribution of the single particle energies : 0.11064703 band energy per atom : 0.1106470327 coulomb contribution : 0 0.00440072 1 -0.00658298 2 -0.00080708 3 0.00004411 4 0.00000765 -------------------------------------------------------------------- tot. coulomb contribution : -0.00293759 ex.-cor. contribution : 0 -0.05665396 1 -0.01784446 2 -0.00084039 3 0.00008151 4 -0.00006067 -------------------------------------------------------------------- tot. ex.-cor. contribution : -0.07531797 eff. pot. contribution : -0.11740749 total double counting contribution : -0.19566305 Total contribution of atom 2 = -0.08501602 ---------------------------------------------------------------------- Total energies atom 3 ----------------------- single particle energies spin down core contribution : s = -578.24539927 p = -161.61769763 valence contribution : s = 0.07504272 p = 0.08575644 d = 1.23340332 ns -0.00094315 single particle energies spin up core contribution : s = -578.24540517 p = -161.61769762 valence contribution : s = 0.07504272 p = 0.08575644 d = 1.23340328 ns -0.00094315 -------------------------------------------------------------------- total contribution of the single particle energies : -1476.93968109 band energy per atom : 2.7865186038 coulomb contribution : 0 1073.54632704 1 -0.00038797 2 -0.00025256 3 0.00006219 4 0.00094465 -------------------------------------------------------------------- tot. coulomb contribution : 1073.54669334 ex.-cor. contribution : 0 -107.44308964 1 -0.00865328 2 -0.00248091 3 -0.00064888 4 0.00315665 -------------------------------------------------------------------- tot. ex.-cor. contribution : -107.45171607 eff. pot. contribution : -2030.04831680 total double counting contribution : -1063.95333952 Total contribution of atom 3 = -2540.89302062 ---------------------------------------------------------------------- Total energies atom 4 ----------------------- single particle energies spin down core contribution : s = -578.24539927 p = -161.61769763 valence contribution : s = 0.07504272 p = 0.08575644 d = 1.23340332 ns -0.00094315 single particle energies spin up core contribution : s = -578.24540517 p = -161.61769762 valence contribution : s = 0.07504272 p = 0.08575644 d = 1.23340328 ns -0.00094315 -------------------------------------------------------------------- total contribution of the single particle energies : -1476.93968109 band energy per atom : 2.7865186038 coulomb contribution : 0 1073.54632704 1 -0.00038797 2 -0.00025256 3 0.00006219 4 0.00094465 -------------------------------------------------------------------- tot. coulomb contribution : 1073.54669334 ex.-cor. contribution : 0 -107.44308964 1 -0.00865328 2 -0.00248091 3 -0.00064888 4 0.00315665 -------------------------------------------------------------------- tot. ex.-cor. contribution : -107.45171607 eff. pot. contribution : -2030.04831680 total double counting contribution : -1063.95333952 Total contribution of atom 4 = -2540.89302062 ---------------------------------------------------------------------- Total energies atom 5 ----------------------- single particle energies spin down core contribution : s = 0.00000000 valence contribution : s = 0.03408079 p = 0.01472531 d = 0.00646319 ns 0.00005422 single particle energies spin up core contribution : s = 0.00000000 valence contribution : s = 0.03408079 p = 0.01472531 d = 0.00646319 ns 0.00005422 -------------------------------------------------------------------- total contribution of the single particle energies : 0.11064703 band energy per atom : 0.1106470327 coulomb contribution : 0 0.00440072 1 -0.00658298 2 -0.00080708 3 0.00004411 4 0.00000765 -------------------------------------------------------------------- tot. coulomb contribution : -0.00293759 ex.-cor. contribution : 0 -0.05665396 1 -0.01784446 2 -0.00084039 3 0.00008151 4 -0.00006067 -------------------------------------------------------------------- tot. ex.-cor. contribution : -0.07531797 eff. pot. contribution : -0.11740749 total double counting contribution : -0.19566305 Total contribution of atom 5 = -0.08501602 ---------------------------------------------------------------------- Total energies atom 6 ----------------------- single particle energies spin down core contribution : s = 0.00000000 valence contribution : s = 0.01218657 p = 0.00023346 d = 0.00005037 ns -0.00000173 single particle energies spin up core contribution : s = 0.00000000 valence contribution : s = 0.01218657 p = 0.00023346 d = 0.00005037 ns -0.00000173 -------------------------------------------------------------------- total contribution of the single particle energies : 0.02493732 band energy per atom : 0.0249373250 coulomb contribution : 0 0.00022339 1 -0.00000347 2 -0.00000098 3 -0.00000010 4 -0.00000024 -------------------------------------------------------------------- tot. coulomb contribution : 0.00021861 ex.-cor. contribution : 0 -0.00031134 1 -0.00010730 2 -0.00000399 3 0.00000097 4 0.00000030 -------------------------------------------------------------------- tot. ex.-cor. contribution : -0.00042137 eff. pot. contribution : -0.00240694 total double counting contribution : -0.00260971 Total contribution of atom 6 = 0.02232762 ---------------------------------------------------------------------- sum of band energies : 5.8442059230 ---------------------------------------------------------------------- ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TOTAL ENERGY in ryd. : -5081.91141803 eV : -69143.47037145 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ =============================================================================== EPATHTB: generates a complex E contour =============================================================================== E min = -0.600000 (Ry) Fermi energy = 0.489762 (Ry) E max = 0.489762 (Ry) Temperature = 800.000000 (K ) -------------------------------------------------------------- GF integration rectangular contour ( ImE > 0 ) Number of energy points : 45 poles = 7 contour: N1 = 3, N2 = 32, N3 = 3 =============================================================================== PK!qq8masci_tools/tests/files/kkr/kkr_run_slab_nosoc/potentialVac0 POTENTIAL SPIN DOWN exc: von Barth,Hedin #serial: voro_v1.0-6-gf0c2ac3_serial_20171207131129 2.32496643 5.42351400 2.32496643 0.00000 3.03184 0.4092410000 0.5000000000 484 0.25000000D-01 0.38737095D-03 0 1 484 199 25 1 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 5.0000000000000D-01 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2.121320 0.000000 0.707107 2.828427 0.000000 0.000000 3.535534 CARTESIAN= True INTERFACE= True = 1 0.000000 1.414214 -0.707107 ZPERIODL= 0.000000 0.707107 -0.707107 = 1 0.000000 -0.707107 4.242641 ZPERIODR= 0.000000 -0.707107 0.707107 1 1 1 1 1 1 0.000000 0.000000 26.000000 26.000000 0.000000 0.000000 NSPIN= 2 LMAX= 2 EMIN= -0.600000 RCLUSTZ= 1.500000 R_LOG= 0.200000 NPAN_LOG= 15 NPAN_EQ= 5 NCHEB= 10 0.190000 0.190000 0.190000 0.190000 0.190000 0.190000 RMAX= 7.000000 GMAX= 65.000000 NSTEPS= 10 IMIX= 0 STRMIX= 1.000000000000000E-002 HFIELD=0.02 LINIPOL=T XINIPOL=1 1 1 1 1 1 PK!)-m]]Dmasci_tools/tests/files/kkr/kkr_run_slab_soc_mag/nonco_angle_out.dat# serial: kkrjm_v2.2-22-g4f8f5ff_openmp_20171208132839 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 PK!+**8masci_tools/tests/files/kkr/kkr_run_slab_soc_mag/out_kkr !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!! Most output written to output.myrank.txt files !!! !!! please check these files as well !!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ******************************************************************************* Screened Korringa-Kohn-Rostoker Electronic Structure Code for Bulk and Interfaces Juelich-Munich 2001 - 2016 Code version: v2.2-22-g4f8f5ff Compile options: openmp -O2 -r8 -module ./OBJ -sox -traceback -openmp -L/usr/local/intel/mkl/lib/intel64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 serial number for files:kkrjm_v2.2-22-g4f8f5ff_openmp_20171208132839 ******************************************************************************* Number of OpenMP threads used: 10 ******************************************************************************* WARNING: HFIELD>0.0 found, set KHFIELD to 1 Calling MADELUNG3D Exited MADELUNG3D ++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++ SCF ITERATIONS START +++ ++++++++++++++++++++++++++++++++++++++++++++++++++++++ started on 2017/12/ 8 at 13:28:40 memory demand per atom and energy point for rll, rllleft, sll and sllleft respectively: 2.61MB) <== Number of saved wavefunctions per atom and energy: 1; save rll: T; save sll: F; save rllleft: F; save sllleft: F Ne spin dn Ne spin up m_spin m_orb spin dn spin up TOT 0.00067687 0.00114627 0.0005 -0.0000 -0.0000 -0.0000 TOT 0.05937288 0.08074583 0.0214 -0.0001 -0.0002 0.0001 TOT 2.42368037 2.97707353 0.5534 -0.0063 0.1029 -0.1092 TOT 2.42368037 2.97707353 0.5534 -0.0063 0.1029 -0.1092 TOT 0.05937288 0.08074583 0.0214 -0.0001 -0.0002 0.0001 TOT 0.00067687 0.00114627 0.0005 -0.0000 -0.0000 -0.0000 ITERATION 1 charge neutrality in unit cell = -4.914607 TOTAL mag. moment in unit cell = 1.150471 new E FERMI 0.4592410000 DOS(E_F) = 10.778086 ITERATION 1 average rms-error : v+ + v- = 2.1700D+00 v+ - v- = 1.1171D-02 TOTAL ENERGY in ryd. : -5080.21763742 Iteration finished on 2017/12/ 8 at 13:29:53 Ne spin dn Ne spin up m_spin m_orb spin dn spin up TOT 0.00128695 0.00182552 0.0005 0.0000 0.0000 -0.0000 TOT 0.09182651 0.10742025 0.0156 -0.0001 -0.0002 0.0001 TOT 3.24894904 4.33339077 1.0844 0.0464 0.1099 -0.0635 TOT 3.24894904 4.33339077 1.0844 0.0464 0.1099 -0.0635 TOT 0.09182651 0.10742025 0.0156 -0.0001 -0.0002 0.0001 TOT 0.00128695 0.00182552 0.0005 0.0000 0.0000 -0.0000 ITERATION 2 charge neutrality in unit cell = -0.430600 TOTAL mag. moment in unit cell = 2.201148 new E FERMI 0.4644579419 DOS(E_F) = 13.756463 ITERATION 2 average rms-error : v+ + v- = 2.2841D-01 v+ - v- = 9.5327D-03 TOTAL ENERGY in ryd. : -5081.87827258 Iteration finished on 2017/12/ 8 at 13:31: 6 Ne spin dn Ne spin up m_spin m_orb spin dn spin up TOT 0.00137136 0.00185951 0.0005 0.0000 0.0000 -0.0000 TOT 0.09403945 0.10927950 0.0152 -0.0001 -0.0002 0.0001 TOT 3.20811367 4.45784212 1.2497 0.0520 0.1083 -0.0563 TOT 3.20811367 4.45784212 1.2497 0.0520 0.1083 -0.0563 TOT 0.09403945 0.10927950 0.0152 -0.0001 -0.0002 0.0001 TOT 0.00137136 0.00185951 0.0005 0.0000 0.0000 -0.0000 ITERATION 3 charge neutrality in unit cell = -0.254987 TOTAL mag. moment in unit cell = 2.530913 new E FERMI 0.4677093646 DOS(E_F) = 13.070528 ITERATION 3 average rms-error : v+ + v- = 2.2738D-01 v+ - v- = 8.1824D-03 TOTAL ENERGY in ryd. : -5081.89042264 Iteration finished on 2017/12/ 8 at 13:32:20 Ne spin dn Ne spin up m_spin m_orb spin dn spin up TOT 0.00138615 0.00185974 0.0005 0.0000 0.0000 -0.0000 TOT 0.09438212 0.11026706 0.0159 -0.0001 -0.0002 0.0001 TOT 3.12969974 4.53116339 1.4015 0.0530 0.1055 -0.0524 TOT 3.12969974 4.53116339 1.4015 0.0530 0.1055 -0.0524 TOT 0.09438212 0.11026706 0.0159 -0.0001 -0.0002 0.0001 TOT 0.00138615 0.00185974 0.0005 0.0000 0.0000 -0.0000 ITERATION 4 charge neutrality in unit cell = -0.262482 TOTAL mag. moment in unit cell = 2.835644 new E FERMI 0.4712454875 DOS(E_F) = 12.371442 ITERATION 4 average rms-error : v+ + v- = 2.2601D-01 v+ - v- = 7.2193D-03 TOTAL ENERGY in ryd. : -5081.90349614 Iteration finished on 2017/12/ 8 at 13:33:34 Ne spin dn Ne spin up m_spin m_orb spin dn spin up TOT 0.00140479 0.00187116 0.0005 0.0000 0.0000 -0.0000 TOT 0.09485636 0.11149016 0.0166 -0.0001 -0.0001 0.0000 TOT 3.06092043 4.60969349 1.5488 0.0539 0.1026 -0.0487 TOT 3.06092043 4.60969349 1.5488 0.0539 0.1026 -0.0487 TOT 0.09485636 0.11149016 0.0166 -0.0001 -0.0001 0.0000 TOT 0.00140479 0.00187116 0.0005 0.0000 0.0000 -0.0000 ITERATION 5 charge neutrality in unit cell = -0.239525 TOTAL mag. moment in unit cell = 3.131747 new E FERMI 0.4746715679 DOS(E_F) = 11.652055 ITERATION 5 average rms-error : v+ + v- = 2.2458D-01 v+ - v- = 6.5592D-03 TOTAL ENERGY in ryd. : -5081.91552341 Iteration finished on 2017/12/ 8 at 13:34:48 Ne spin dn Ne spin up m_spin m_orb spin dn spin up TOT 0.00142501 0.00188489 0.0005 0.0000 0.0000 -0.0000 TOT 0.09528931 0.11269038 0.0174 -0.0001 -0.0001 0.0000 TOT 2.99698219 4.68383928 1.6869 0.0547 0.1001 -0.0455 TOT 2.99698219 4.68383928 1.6869 0.0547 0.1001 -0.0455 TOT 0.09528931 0.11269038 0.0174 -0.0001 -0.0001 0.0000 TOT 0.00142501 0.00188489 0.0005 0.0000 0.0000 -0.0000 ITERATION 6 charge neutrality in unit cell = -0.215776 TOTAL mag. moment in unit cell = 3.409436 new E FERMI 0.4779445657 DOS(E_F) = 10.987681 ITERATION 6 average rms-error : v+ + v- = 2.2304D-01 v+ - v- = 6.0872D-03 TOTAL ENERGY in ryd. : -5081.92632203 Iteration finished on 2017/12/ 8 at 13:36: 1 Ne spin dn Ne spin up m_spin m_orb spin dn spin up TOT 0.00145367 0.00189749 0.0004 0.0000 0.0000 -0.0000 TOT 0.09571939 0.11381947 0.0181 -0.0001 -0.0002 0.0000 TOT 2.93785000 4.75408028 1.8162 0.0558 0.0982 -0.0423 TOT 2.93785000 4.75408028 1.8162 0.0558 0.0982 -0.0423 TOT 0.09571939 0.11381947 0.0181 -0.0001 -0.0002 0.0000 TOT 0.00145367 0.00189749 0.0004 0.0000 0.0000 -0.0000 ITERATION 7 charge neutrality in unit cell = -0.190357 TOTAL mag. moment in unit cell = 3.669548 new E FERMI 0.4809944912 DOS(E_F) = 10.402299 ITERATION 7 average rms-error : v+ + v- = 2.2139D-01 v+ - v- = 5.7260D-03 TOTAL ENERGY in ryd. : -5081.93573754 Iteration finished on 2017/12/ 8 at 13:37:15 Ne spin dn Ne spin up m_spin m_orb spin dn spin up TOT 0.00149335 0.00190260 0.0004 0.0000 0.0000 -0.0000 TOT 0.09608346 0.11481203 0.0187 -0.0002 -0.0002 0.0000 TOT 2.88101839 4.81798755 1.9370 0.0572 0.0966 -0.0394 TOT 2.88101839 4.81798755 1.9370 0.0572 0.0966 -0.0394 TOT 0.09608346 0.11481203 0.0187 -0.0002 -0.0002 0.0000 TOT 0.00149335 0.00190260 0.0004 0.0000 0.0000 -0.0000 ITERATION 8 charge neutrality in unit cell = -0.173403 TOTAL mag. moment in unit cell = 3.912214 new E FERMI 0.4839164583 DOS(E_F) = 9.890784 ITERATION 8 average rms-error : v+ + v- = 2.1969D-01 v+ - v- = 5.4255D-03 TOTAL ENERGY in ryd. : -5081.94396567 Iteration finished on 2017/12/ 8 at 13:38:27 Ne spin dn Ne spin up m_spin m_orb spin dn spin up TOT 0.00154371 0.00190160 0.0004 0.0000 0.0000 -0.0000 TOT 0.09638959 0.11572023 0.0193 -0.0002 -0.0002 0.0000 TOT 2.82543028 4.87462089 2.0492 0.0585 0.0951 -0.0365 TOT 2.82543028 4.87462089 2.0492 0.0585 0.0951 -0.0365 TOT 0.09638959 0.11572023 0.0193 -0.0002 -0.0002 0.0000 TOT 0.00154371 0.00190160 0.0004 0.0000 0.0000 -0.0000 ITERATION 9 charge neutrality in unit cell = -0.168785 TOTAL mag. moment in unit cell = 4.137758 new E FERMI 0.4868973048 DOS(E_F) = 9.437221 ITERATION 9 average rms-error : v+ + v- = 2.1811D-01 v+ - v- = 5.1542D-03 TOTAL ENERGY in ryd. : -5081.95138589 Iteration finished on 2017/12/ 8 at 13:39:40 Ne spin dn Ne spin up m_spin m_orb spin dn spin up TOT 0.00160146 0.00190186 0.0003 -0.0000 0.0000 -0.0000 TOT 0.09671394 0.11667575 0.0200 -0.0002 -0.0002 -0.0000 TOT 2.77211043 4.92513242 2.1530 0.0599 0.0938 -0.0338 TOT 2.77211043 4.92513242 2.1530 0.0599 0.0938 -0.0338 TOT 0.09671394 0.11667575 0.0200 -0.0002 -0.0002 -0.0000 TOT 0.00160146 0.00190186 0.0003 -0.0000 0.0000 -0.0000 ITERATION 10 charge neutrality in unit cell = -0.171726 TOTAL mag. moment in unit cell = 4.346569 new E FERMI 0.4900727042 DOS(E_F) = 9.013371 ITERATION 10 average rms-error : v+ + v- = 2.1679D-01 v+ - v- = 4.8928D-03 TOTAL ENERGY in ryd. : -5081.95840149 ++++++ NUMBER OF SCF STEPS EXHAUSTED ++++++ ******************************************************************************* Iteration finished on 2017/12/ 8 at 13:40:53 PK!X 88>masci_tools/tests/files/kkr/kkr_run_slab_soc_mag/out_potentialVac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kkrjm_v2.2-22-g4f8f5ff_openmp_20171208132839 2.32496643 5.42351400 2.32496643 0.00000 3.03184 0.490072704154009 0.852976748365232 484 0.25000000D-01 0.38737095D-03 0 1 484 236 25 1 1.3508841370245D-01 2.7599834967496D-01 4.2047543691421D-01 4.6904633978135D-01 4.9506804818540D-01 5.1043097964379D-01 5.2122059927878D-01 5.2909471962481D-01 5.3476927101652D-01 5.3966099116780D-01 5.4345456551020D-01 5.4660432455046D-01 5.4925911555557D-01 5.5148050586932D-01 5.5343046752309D-01 5.5514950260411D-01 5.5667657849070D-01 5.5804291797953D-01 5.5927996937816D-01 5.6041020570560D-01 5.6144798479893D-01 5.6240742887652D-01 5.6329953199445D-01 5.6413148950887D-01 5.6491080704668D-01 5.6564023783879D-01 5.6632250964963D-01 5.6695898880931D-01 5.6754988420005D-01 5.6809492088525D-01 5.6859733063972D-01 5.6905656600160D-01 5.6947478085632D-01 5.6985375896459D-01 5.7019643177951D-01 5.7050629235054D-01 5.7078620628449D-01 5.7104004141087D-01 5.7127114241274D-01 5.7148189264955D-01 5.7167433791380D-01 5.7185025135521D-01 5.7201116949268D-01 5.7215842838641D-01 5.7229319901311D-01 5.7241651827449D-01 5.7252931605142D-01 5.7263243589846D-01 5.7272665082201D-01 5.7281267487553D-01 5.7289117050689D-01 5.7296275427509D-01 5.7302800003664D-01 5.7308744193096D-01 5.7314157591896D-01 5.7319086189664D-01 5.7323572486213D-01 5.7327655695872D-01 5.7331371871352D-01 5.7334754120212D-01 5.7337832739279D-01 5.7340635438235D-01 5.7343187476680D-01 5.7345511886999D-01 5.7347629605973D-01 5.7349559680783D-01 5.7351319384373D-01 5.7352924413520D-01 5.7354388980576D-01 5.7355725990190D-01 5.7356947115528D-01 5.7358062953632D-01 5.7359083083531D-01 5.7360016204078D-01 5.7360870175059D-01 5.7361652139188D-01 5.7362368548252D-01 5.7363025271488D-01 5.7363627609060D-01 5.7364180389021D-01 5.7364687970226D-01 5.7365154329813D-01 5.7365583057300D-01 5.7365977434190D-01 5.7366340420753D-01 5.7366674729177D-01 5.7366982804426D-01 5.7367266892217D-01 5.7367529014949D-01 5.7367771035946D-01 5.7367994630859D-01 5.7368201348502D-01 5.7368392579611D-01 5.7368569614342D-01 5.7368733608565D-01 5.7368885639159D-01 5.7369026668225D-01 5.7369157596576D-01 5.7369279226211D-01 5.7369392312330D-01 5.7369497524390D-01 5.7369595496923D-01 5.7369686789437D-01 5.7369771936280D-01 5.7369851405600D-01 5.7369925648438D-01 5.7369995056916D-01 5.7370060012703D-01 5.7370120844561D-01 5.7370177876288D-01 5.7370231383737D-01 5.7370281642341D-01 5.7370328883692D-01 5.7370373342740D-01 5.7370415213991D-01 5.7370454698441D-01 5.7370491959521D-01 5.7370527169745D-01 5.7370560466400D-01 5.7370591998058D-01 5.7370621880015D-01 5.7370650240675D-01 5.7370677176807D-01 5.7370702799808D-01 5.7370727190814D-01 5.7370750446868D-01 5.7370772635898D-01 5.7370793842808D-01 5.7370814124350D-01 5.7370833555154D-01 5.7370852182500D-01 5.7370870072309D-01 5.7370887263829D-01 5.7370903815586D-01 5.7370919760009D-01 5.7370935149342D-01 5.7370950010211D-01 5.7370964389511D-01 5.7370978308927D-01 5.7370991810801D-01 5.7371004912608D-01 5.7371017652800D-01 5.7371030045247D-01 5.7371042125083D-01 5.7371053903103D-01 5.7371065411603D-01 5.7371076658739D-01 5.7371087674368D-01 5.7371098464388D-01 5.7371109056564D-01 5.7371119454849D-01 5.7371129685211D-01 5.7371139749928D-01 5.7371149673419D-01 5.7371159456514D-01 5.7371169122292D-01 5.7371178670329D-01 5.7371188122541D-01 5.7371197477416D-01 5.7371206755855D-01 5.7371215955397D-01 5.7371225096057D-01 5.7371234174538D-01 5.7371243210077D-01 5.7371252198638D-01 5.7371261158765D-01 5.7371270085769D-01 5.7371278997581D-01 5.7371287888915D-01 5.7371296777141D-01 5.7371305656442D-01 5.7371314543674D-01 5.7371323432526D-01 5.7371332339383D-01 5.7371341257471D-01 5.7371350202727D-01 5.7371359167939D-01 5.7371368168614D-01 5.7371377197113D-01 5.7371386268527D-01 5.7371395374796D-01 5.7371404530592D-01 5.7371413727438D-01 5.7371422979582D-01 5.7371432278113D-01 5.7371441636846D-01 5.7371451046422D-01 5.7371460520196D-01 5.7371470048337D-01 5.7371479643715D-01 5.7371489295995D-01 5.7371499017524D-01 5.7371508797423D-01 5.7371518647474D-01 5.7371528556200D-01 5.7371538534761D-01 5.7371548571034D-01 5.7371558675494D-01 5.7371568835298D-01 5.7371579060170D-01 5.7371589336467D-01 5.7371599673075D-01 5.7371610055467D-01 5.7371620491596D-01 5.7371630965948D-01 5.7371641485436D-01 5.7371652033447D-01 5.7371662615731D-01 5.7371673214445D-01 5.7371683834041D-01 5.7371694455303D-01 5.7371705081230D-01 5.7371715691067D-01 5.7371726286191D-01 5.7371736844128D-01 5.7371747364437D-01 5.7371757822722D-01 5.7371768216508D-01 5.7371778519247D-01 5.7371788726195D-01 5.7371798808398D-01 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1.9527016838354D-02 1.6738403500471D-02 1.4229282368394D-02 1.1979818021181D-02 9.9721188260853D-03 8.1899677035802D-03 6.6186024481423D-03 5.2445342571785D-03 4.0553962081163D-03 3.0398155185674D-03 2.1873049440839D-03 1.4881697341967D-03 9.3342737315848D-04 5.1473791382609D-04 2.2434316619586D-04 5.5013339022335D-05 3.2795538880860D-15 1 PK!kk Cmasci_tools/tests/files/kkr/kkr_run_slab_soc_mag/out_timing.000.txt# serial: kkrjm_v2.2-22-g4f8f5ff_openmp_20171208132839 main0 1.10510000000000 main1a 22.7591000000000 main1b 2.95980000000000 main1c 46.5031000000000 main2 0.478200000000000 Time in Iteration 72.7002000000000 main1a 22.6600000000000 main1b 2.95280000000000 main1c 47.1923000000000 main2 0.473200000000000 Time in Iteration 73.2784000000000 main1a 23.1157000000000 main1b 2.97400000000000 main1c 47.2992000000000 main2 0.524900000000000 Time in Iteration 73.9138000000000 main1a 22.9387000000000 main1b 2.96110000000000 main1c 47.0332000000000 main2 0.469100000000000 Time in Iteration 73.4021000000000 main1a 22.6755000000000 main1b 2.96990000000000 main1c 47.4147000000000 main2 0.478500000000000 Time in Iteration 73.5386000000000 main1a 22.7950000000000 main1b 2.96300000000000 main1c 47.1969000000000 main2 0.515800000000000 Time in Iteration 73.4708000000000 main1a 22.6823000000000 main1b 2.99540000000000 main1c 47.3838000000000 main2 0.482300000000000 Time in Iteration 73.5438000000000 main1a 22.6257000000000 main1b 2.98730000000000 main1c 46.4761000000000 main2 0.475600000000000 Time in Iteration 72.5648000000000 main1a 22.6059000000000 main1b 2.96920000000000 main1c 46.5360000000000 main2 0.464000000000000 Time in Iteration 72.5751000000000 main1a 22.5317000000000 main1b 2.96690000000000 main1c 46.7571000000000 main2 0.521600000000000 Time in Iteration 72.7774000000000 PK!_3yVV=masci_tools/tests/files/kkr/kkr_run_slab_soc_mag/output.0.txt# serial: kkrjm_v2.2-22-g4f8f5ff_openmp_20171208132839 ******************************************************************************* Screened Korringa-Kohn-Rostoker Electronic Structure Code for Bulk and Interfaces Juelich-Munich 2001 - 2016 Code version: v2.2-22-g4f8f5ff Compile options: openmp -O2 -r8 -module ./OBJ -sox -traceback -openmp -L/usr/local/intel/mkl/lib/intel64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 serial number for files: kkrjm_v2.2-22-g4f8f5ff_openmp_20171208132839 ******************************************************************************* Number of OpenMP threads used: 10 ******************************************************************************* ABASIS BBASIS CBASIS 1.00000000 1.00000000 1.00000000 --------------+--------------+--------------+---------------------------------- ALAT = 5.42351400 *** SLAB - INTERFACE CALCULATION *** Number of embedded atoms NEMB=NLBASIS + NRBASIS= 2 Number of LEFT Host Layers : 10 with 1 basis Number of RIGHT Host Layers : 10 with 1 basis Left side periodicity : 0.00000 0.70711 -0.70711 Right side periodicity : 0.00000 -0.70711 0.70711 Geommetry used : ATOM TX TY TZ --------------- Left Host -------------- 10 0.00000000 7.77817459 -7.07106781 0 9 0.00000000 7.07106781 -6.36396103 0 8 0.00000000 6.36396103 -5.65685425 0 7 0.00000000 5.65685425 -4.94974747 0 6 0.00000000 4.94974747 -4.24264069 0 5 0.00000000 4.24264069 -3.53553391 0 4 0.00000000 3.53553391 -2.82842712 0 3 0.00000000 2.82842712 -2.12132034 0 2 0.00000000 2.12132034 -1.41421356 0 1 0.00000000 1.41421356 -0.70710678 0 --------------- S L A B -------------- 1 0.00000000 0.70710678 0.00000000 2 0.00000000 0.00000000 0.70710678 3 0.00000000 0.70710678 1.41421356 4 0.00000000 0.00000000 2.12132034 5 0.00000000 0.70710678 2.82842712 6 0.00000000 0.00000000 3.53553391 --------------- Right Host -------------- 1 0.00000000 -0.70710678 4.24264069 0 2 0.00000000 -1.41421356 4.94974747 0 3 0.00000000 -2.12132034 5.65685425 0 4 0.00000000 -2.82842712 6.36396103 0 5 0.00000000 -3.53553391 7.07106781 0 6 0.00000000 -4.24264069 7.77817459 0 7 0.00000000 -4.94974747 8.48528137 0 8 0.00000000 -5.65685425 9.19238816 0 9 0.00000000 -6.36396103 9.89949494 0 10 0.00000000 -7.07106781 10.60660172 0 NSPIN 2 ---+--------------------------------------------------------------------------- Cell information : WARNING: HFIELD>0.0 found, set KHFIELD to 1 INIPOL 1 1 1 1 1 1 ---+---+---+---+---+---+---+---+---+---+--------------------------------------- ---+--------------------------------------------------------------------------- INTERVX INTERVY INTERVZ 10 10 10 ---------+---------+---------+------------------------------------------------- Parameters used for the cluster calculation Clusters inside spheres with radius R = 1.50000000000000 ---+--------------------------------------------------------------------------- RBASIS SITE BASIS VECTORS THETA PHI CPA OCC KAOEZ ---+--------------+--------------+--------------+------------------------------ 1 0.00000000 0.70710678 0.00000000 0.0 0.0 0 1 1 2 0.00000000 0.00000000 0.70710678 0.0 0.0 0 1 2 3 0.00000000 0.70710678 1.41421356 0.0 0.0 0 1 3 4 0.00000000 0.00000000 2.12132034 0.0 0.0 0 1 4 5 0.00000000 0.70710678 2.82842712 0.0 0.0 0 1 5 6 0.00000000 0.00000000 3.53553391 0.0 0.0 0 1 6 ATOMINFOC or ATOMINFO: NATYP 6 Z lmx KFG cls pot ntc MTFAC irns SITE CONC ---+--------------------------------------------------------------------------- 0. 0 0000 1 0 1 0.0000 -1 1 1.00000 0. 0 0000 1 0 1 0.0000 -1 2 1.00000 26. 0 0000 1 0 1 0.0000 -1 3 1.00000 26. 0 0000 1 0 1 0.0000 -1 4 1.00000 0. 0 0000 1 0 1 0.0000 -1 5 1.00000 0. 0 0000 1 0 1 0.0000 -1 6 1.00000 ---+---+-------+---+---+---+-------+---+--------------------------------------- ---+--------------------------------------------------------------------------- NSTEPS 10 ---+--------------------------------------------------------------------------- I12=" " I13="potential " I40=" " I19="shapefun " I25="scoef " lmax 2 ---+--------------------------------------------------------------------------- EMIN EMAX TK -0.600000 1.000000 800.000000 -----------+-----------+-----------+------------------------------------------- NPOL NPNT1 NPNT2 NPNT3 7 3 32 3 ------+------+------+------+--------------------------------------------------- ------+------+------+---------------------------------------------------------- IFILE IPE ISHIFT ESHIFT 13 1 0 0.000000 ------+------+------+-----------+---------------------------------------------- KSHAPE IRM INS ICST INSREF 2 900 1 2 0 ------+------+------+------+------+-------------------------------------------- KCOR KVREL KWS KHYP KHFIELD KXC 2 1 2 0 1 2 ------+------+------+------+------+------+------------------------------------- KTE KPRE KEFG KVMAD 1 1 0 0 ------+------+------+------+------+-------------------------------------------- IMIX IGF ICC 0 0 0 ------+------+------+------+--------------------------------------------------- ITDBRY 40 ------+------------------------------------------------------------------------ STRMIX FCM QBOUND 0.010000 20.000000 0.000000 -----------+-----------+-----------+------------------------------------------- BRYMIX 0.010000 -----------+------------------------------------------------------------------- external magnetic hfield : 0.0200 VCONST : 0.000000 mixing factor used : 0.010000 convergence quality required : 1.00D-07 make use of CPA algorithm : NO check of dimension-data consistency ----------------------------------- lmax : ( 2, 2) natyp : ( 6, 6) irm : ( 900, 900) nspin : ( 2, 2) full potential calculation - cut off of non spherical potential > representive atom no. 1 irns : -1 irnsd : 800 representive atom no. 2 irns : -1 irnsd : 800 representive atom no. 3 irns : -1 irnsd : 800 representive atom no. 4 irns : -1 irnsd : 800 representive atom no. 5 irns : -1 irnsd : 800 representive atom no. 6 irns : -1 irnsd : 800 ********** external magnetic field applied hfield= 0.02000 spin polarized calculation s.r.a. calculation core relaxation nonsra exact cell treatment (shape correction) Vosko,Wilk,Nusair exchange-correlation potential non spherical input potential for cluster using 2-th. born approximation ******************************************************************************* IXIPOL 0 0 0 0 0 0 ---+---+---+---+---+---+---+---+---+---+--------------------------------------- NAEZ NEMB 6 2 -------+-------+-------+------------------------------------------------------- NCLS NREF NINEQ 1 0 6 -------+-------+-------+------------------------------------------------------- ---+---+---+---+---+---+---+---+---+---+--------------------------------------- 0.00000000 1.41421356 -0.70710678 7 0 0.00000000 -0.70710678 4.24264069 8 0 -------+-------+-------+-------+-------+-------+-------+----------------------- ------------------------------------------------------------------------------- EXECUTION OPTIONS: NEWSOSOL// // // // // // // ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- TEST OPTIONS: // // // // // // // // // // // // // // ------------------------------------------------------------------------------- < MEMWFSAVE >, use default: 0 < UNITMEMWFSAVE >, use default: 2 (MB) (max memory= MEMWFSAVE*1024**UNITMEMWFSAVE) ------------------------------------------------------------------------------- KMROT 0 -------+-------+-------+------------------------------------------------------- >>>>>>>>> RINPUT13 EXITS NOW <<<<<<<<<< =============================================================================== LATTIX99: surface geometry mode =============================================================================== Lattice constants : ALAT = 5.42351400 2*PI/ALAT = 1.15850818 Direct lattice cell vectors : normalised (ALAT) a.u. ---------------------- ---------------------- a_1: 1.000000 0.000000 5.423514 0.000000 a_2: 0.500000 0.707107 2.711757 3.835004 ---------------------- ---------------------- Unit cell volume : V = 0.70710678 (ALAT**2) = 20.79919532 (a.u.**2) Reciprocal lattice cell vectors : normalised (2*PI/ALAT) 1/a.u. ---------------------- ---------------------- b_1: 1.000000 -0.707107 1.158508 -0.819189 b_2: 0.000000 1.414214 0.000000 1.638378 ---------------------- ---------------------- < RRGEN > : generation of real space mesh RR(NR) Radius R : 8.822886 (ALAT units) R**2 : 77.843311 (ALAT**2 units) mesh divisions : 9 10 vectors created : 303 =============================================================================== SCALEVEC: scale site coordinates bring all to CARTESIAN system =============================================================================== Site coordinates will not be scaled CARTESIAN coordinates ---> No transformation required --------------------------------------------- Positions of ALL generated sites in CARTESIAN coordinates (ALAT units) --------------------------------------------- IQ x y z IT **************** Left Host *************** 10 0.000000 7.778175 -7.071068 1 9 0.000000 7.071068 -6.363961 1 8 0.000000 6.363961 -5.656854 1 7 0.000000 5.656854 -4.949747 1 6 0.000000 4.949747 -4.242641 1 5 0.000000 4.242641 -3.535534 1 4 0.000000 3.535534 -2.828427 1 3 0.000000 2.828427 -2.121320 1 2 0.000000 2.121320 -1.414214 1 1 0.000000 1.414214 -0.707107 1 **************** S L A B *************** 1 0.000000 0.707107 0.000000 1 2 0.000000 0.000000 0.707107 2 3 0.000000 0.707107 1.414214 3 4 0.000000 0.000000 2.121320 4 5 0.000000 0.707107 2.828427 5 6 0.000000 0.000000 3.535534 6 **************** Right Host *************** 1 0.000000 -0.707107 4.242641 1 2 0.000000 -1.414214 4.949747 1 3 0.000000 -2.121320 5.656854 1 4 0.000000 -2.828427 6.363961 1 5 0.000000 -3.535534 7.071068 1 6 0.000000 -4.242641 7.778175 1 7 0.000000 -4.949747 8.485281 1 8 0.000000 -5.656854 9.192388 1 9 0.000000 -6.363961 9.899495 1 10 0.000000 -7.071068 10.606602 1 --------------------------------------------- >>> CLSGEN_TB: generation of cluster coordinates RCUT = 1.50000000000000 RCUTXY = 1.50000000000000 Spherical Clusters are created clsgen_tb: cluster size of site: 1 : 27 clsgen_tb: Touching RMT of site: 1 : 0.433012701892219 clsgen_tb: cluster size of site: 2 : 27 clsgen_tb: Touching RMT of site: 2 : 0.433012701892219 clsgen_tb: cluster size of site: 3 : 27 clsgen_tb: Touching RMT of site: 3 : 0.433012701892219 clsgen_tb: cluster size of site: 4 : 27 clsgen_tb: Touching RMT of site: 4 : 0.433012701892219 clsgen_tb: cluster size of site: 5 : 27 clsgen_tb: Touching RMT of site: 5 : 0.433012701892219 clsgen_tb: cluster size of site: 6 : 27 clsgen_tb: Touching RMT of site: 6 : 0.433012701892219 clsgen_tb: cluster size of site: 7 : 27 clsgen_tb: Touching RMT of site: 7 : 0.433012701892219 clsgen_tb: cluster size of site: 8 : 27 clsgen_tb: Touching RMT of site: 8 : 0.433012701892219 Clusters from clsgen_tb: CLSGEN_TB: Atom 1 Refpot 1 Rmtref 2.3200000 Vref 8.0000000 TB-cluster 1 Sites 27 CLSGEN_TB: Atom 2 Refpot 1 Rmtref 2.3200000 Vref 8.0000000 TB-cluster 1 Sites 27 CLSGEN_TB: Atom 3 Refpot 1 Rmtref 2.3200000 Vref 8.0000000 TB-cluster 1 Sites 27 CLSGEN_TB: Atom 4 Refpot 1 Rmtref 2.3200000 Vref 8.0000000 TB-cluster 1 Sites 27 CLSGEN_TB: Atom 5 Refpot 1 Rmtref 2.3200000 Vref 8.0000000 TB-cluster 1 Sites 27 CLSGEN_TB: Atom 6 Refpot 1 Rmtref 2.3200000 Vref 8.0000000 TB-cluster 1 Sites 27 Clusters from clsgen_tb in outer region, left: CLSGEN_TB: Atom 7 Refpot 1 Rmtref 2.3200000 Vref 8.0000000 TB-cluster 1 Sites 27 Clusters from clsgen_tb in outer region, right: CLSGEN_TB: Atom 8 Refpot 1 Rmtref 2.3200000 Vref 8.0000000 TB-cluster 1 Sites 27 Coupling matrix: 1 111000 2 111100 3 111110 4 011111 5 001111 6 000111 CLSGEN_TB: Number of layers in a principal layer: NPRINC= 2 Sub clsgen_tb exiting <<<<<<<<<<<<< Dimension and Input Data CHECK NPRINCD NLAYER 1 6 -------+-------+--------------------------------------------------------------- ncell : 1 6 nfun : 14 900 <#Vac0 POTENTIAL SPIN DOWN exc: von Barth,Hedin #serial: voro_v <#Vac0 POTENTIAL SPIN UP exc: von Barth,Hedin #serial: voro_v <#Vac0 POTENTIAL SPIN DOWN exc: von Barth,Hedin #serial: voro_v <#Vac0 POTENTIAL SPIN UP exc: von Barth,Hedin #serial: voro_v <#Fe26 POTENTIAL SPIN DOWN exc: von Barth,Hedin #serial: voro_v <#Fe26 POTENTIAL SPIN UP exc: von Barth,Hedin #serial: voro_v <#Fe26 POTENTIAL SPIN DOWN exc: von Barth,Hedin #serial: voro_v <#Fe26 POTENTIAL SPIN UP exc: von Barth,Hedin #serial: voro_v <#Vac0 POTENTIAL SPIN DOWN exc: von Barth,Hedin #serial: voro_v <#Vac0 POTENTIAL SPIN UP exc: von Barth,Hedin #serial: voro_v <#Vac0 POTENTIAL SPIN DOWN exc: von Barth,Hedin #serial: voro_v <#Vac0 POTENTIAL SPIN UP exc: von Barth,Hedin #serial: voro_v Doing calculation with potential: MD5 (potential) = fc3519c57914f22378e65319b1da4e39 Doing calculation with shapefun: MD5 (shapefun) = 679471da0a3f0c9c666912ee788668a7 SHIFTING OF THE POTENTIALS OF ATOM 1 spin 1 BY 2.000000000000000E-002 RY. SHIFTING OF THE POTENTIALS OF ATOM 1 spin 2 BY -2.000000000000000E-002 RY. SHIFTING OF THE POTENTIALS OF ATOM 2 spin 1 BY 2.000000000000000E-002 RY. SHIFTING OF THE POTENTIALS OF ATOM 2 spin 2 BY -2.000000000000000E-002 RY. SHIFTING OF THE POTENTIALS OF ATOM 3 spin 1 BY 2.000000000000000E-002 RY. SHIFTING OF THE POTENTIALS OF ATOM 3 spin 2 BY -2.000000000000000E-002 RY. SHIFTING OF THE POTENTIALS OF ATOM 4 spin 1 BY 2.000000000000000E-002 RY. SHIFTING OF THE POTENTIALS OF ATOM 4 spin 2 BY -2.000000000000000E-002 RY. SHIFTING OF THE POTENTIALS OF ATOM 5 spin 1 BY 2.000000000000000E-002 RY. SHIFTING OF THE POTENTIALS OF ATOM 5 spin 2 BY -2.000000000000000E-002 RY. SHIFTING OF THE POTENTIALS OF ATOM 6 spin 1 BY 2.000000000000000E-002 RY. SHIFTING OF THE POTENTIALS OF ATOM 6 spin 2 BY -2.000000000000000E-002 RY. =============================================================================== EPATHTB: generates a complex E contour =============================================================================== E min = -0.600000 (Ry) Fermi energy = 0.409241 (Ry) E max = 0.409241 (Ry) Temperature = 800.000000 (K ) -------------------------------------------------------------- GF integration rectangular contour ( ImE > 0 ) Number of energy points : 45 poles = 7 contour: N1 = 3, N2 = 32, N3 = 3 >>> SHAPE : IMAXSH( 335),NGSHD : 60000 =============================================================================== MADELUNG3D: setting bulk Madelung coefficients =============================================================================== < LATTICE3D > : generating direct/reciprocal lattice vectors R max = 37.96460 (a.u.) G max = 11.98485 (1/a.u.) vectors shells max. R ------------------------------ Direct lattice 425 74 37.96460 Recipr. lattice 16167 1496 11.98427 ------------------------------ < STRMAT > : calculating lattice sums =============================================================================== BZKINT0: finding symmetry, setting BZ integration =============================================================================== < FINDGROUP > : Finding symmetry operations ------------------------------------------------------------ 3D symmetries found for this lattice: 4 ------------------------------------------------------------ E C2z IC2x IC2y ------------------------------------------------------------ Test option < fullBZ > or Run option < NEWSOSOL >: overriding NSYMAT, generate full BZ k-mesh < BZKMESH > : creating k-mesh, write to file kpoints number of different k-meshes : 4 the direct lattice 1 symmetries will be used ----------------------------------- k-mesh NofKs N kx N ky N kz vol BZ ----------------------------------- 1 1000 10 10 10 0.2857 2 343 7 7 7 0.2857 3 125 5 5 5 0.2857 4 27 3 3 3 0.2857 ----------------------------------- : rotation matrices acting on t/G/tau --------------------------------------------------------- ISYM INV Euler angles Unitarity --------------------------------------------------------- 1 E 0 0.00000 0.00000 0.00000 T --------------------------------------------------------- < GFSHELLS > : setting up indices of the GF blocks Different shells for GF calculation : 6 < GFMASK > : set KKR matrix inversion algorithm INVERSION algorithm used : BANDED MATRIX (slab) =============================================================================== < KKR0 finished > =============================================================================== PK!xO?masci_tools/tests/files/kkr/kkr_run_slab_soc_mag/output.000.txt# serial: kkrjm_v2.2-22-g4f8f5ff_openmp_20171208132839 nth = 10 atom: 1 NSRA: 2 energy: 1 (-0.600000000000000,2.511614065458324E-002) nested omp? F energy: 16 (-0.287685489578152,0.222855097749120) energy: 6 (-0.583528301570397,0.222855097749120) energy: 11 (-0.474809938952813,0.222855097749120) energy: 38 (0.473490491382212,0.222855097749120) energy: 34 (0.328163665462264,0.222855097749120) energy: 26 (0.142169386299503,0.222855097749120) energy: 21 (-6.502259646208833E-002,0.222855097749120) energy: 42 (0.486897304770073,0.111427548874560) energy: 30 (0.264477171475186,0.222855097749120) energy: 7 (-0.569572187305698,0.222855097749120) energy: 35 (0.333610495371702,0.222855097749120) energy: 39 (0.486897304770073,0.206936876481326) energy: 31 (0.286425357928999,0.222855097749120) energy: 43 (0.486897304770073,7.959110633897150E-002) energy: 12 (-0.442491813486122,0.222855097749120) energy: 2 (-0.600000000000000,0.111427548874560) energy: 27 (0.177381302256195,0.222855097749120) energy: 22 (-2.070163573244360E-002,0.222855097749120) energy: 17 (-0.244408875497483,0.222855097749120) energy: 40 (0.486897304770073,0.175100433945737) energy: 36 (0.352691855327135,0.222855097749120) energy: 8 (-0.551535869158926,0.222855097749120) energy: 3 (-0.600000000000000,0.197738957094537) energy: 18 (-0.200087914767839,0.222855097749120) energy: 44 (0.486897304770073,4.775466380338290E-002) energy: 32 (0.304461676075771,0.222855097749120) energy: 13 (-0.407279897529430,0.222855097749120) energy: 28 (0.209699427722886,0.222855097749120) energy: 23 (2.257497834822506E-002,0.222855097749120) energy: 41 (0.486897304770073,0.143263991410149) energy: 37 (0.413754758619724,0.222855097749120) energy: 9 (-0.529587682705113,0.222855097749120) energy: 19 (-0.155136420054206,0.222855097749120) energy: 4 (-0.598721006601629,0.222855097749120) energy: 45 (0.486897304770073,1.591822126779430E-002) energy: 33 (0.318417790340470,0.222855097749120) energy: 14 (-0.369502953974588,0.222855097749120) energy: 29 (0.238822019309325,0.222855097749120) energy: 24 (6.440318395223033E-002,0.222855097749120) energy: 10 (-0.503932530539252,0.222855097749120) energy: 20 (-0.109974091175721,0.222855097749120) energy: 5 (-0.593274176692191,0.222855097749120) energy: 15 (-0.329513695182157,0.222855097749120) energy: 25 (0.104392442744661,0.222855097749120) nth = 10 atom: 2 NSRA: 2 energy: 1 (-0.600000000000000,2.511614065458324E-002) nested omp? F energy: 34 (0.328163665462264,0.222855097749120) energy: 21 (-6.502259646208833E-002,0.222855097749120) energy: 6 (-0.583528301570397,0.222855097749120) energy: 11 (-0.474809938952813,0.222855097749120) energy: 38 (0.473490491382212,0.222855097749120) energy: 42 (0.486897304770073,0.111427548874560) energy: 26 (0.142169386299503,0.222855097749120) energy: 30 (0.264477171475186,0.222855097749120) energy: 16 (-0.287685489578152,0.222855097749120) energy: 35 (0.333610495371702,0.222855097749120) energy: 39 (0.486897304770073,0.206936876481326) energy: 7 (-0.569572187305698,0.222855097749120) energy: 2 (-0.600000000000000,0.111427548874560) energy: 31 (0.286425357928999,0.222855097749120) energy: 43 (0.486897304770073,7.959110633897150E-002) energy: 17 (-0.244408875497483,0.222855097749120) energy: 12 (-0.442491813486122,0.222855097749120) energy: 27 (0.177381302256195,0.222855097749120) energy: 22 (-2.070163573244360E-002,0.222855097749120) energy: 40 (0.486897304770073,0.175100433945737) energy: 36 (0.352691855327135,0.222855097749120) energy: 8 (-0.551535869158926,0.222855097749120) energy: 3 (-0.600000000000000,0.197738957094537) energy: 18 (-0.200087914767839,0.222855097749120) energy: 32 (0.304461676075771,0.222855097749120) energy: 44 (0.486897304770073,4.775466380338290E-002) energy: 13 (-0.407279897529430,0.222855097749120) energy: 28 (0.209699427722886,0.222855097749120) energy: 23 (2.257497834822506E-002,0.222855097749120) energy: 41 (0.486897304770073,0.143263991410149) energy: 37 (0.413754758619724,0.222855097749120) energy: 9 (-0.529587682705113,0.222855097749120) energy: 19 (-0.155136420054206,0.222855097749120) energy: 4 (-0.598721006601629,0.222855097749120) energy: 33 (0.318417790340470,0.222855097749120) energy: 14 (-0.369502953974588,0.222855097749120) energy: 45 (0.486897304770073,1.591822126779430E-002) energy: 29 (0.238822019309325,0.222855097749120) energy: 24 (6.440318395223033E-002,0.222855097749120) energy: 10 (-0.503932530539252,0.222855097749120) energy: 20 (-0.109974091175721,0.222855097749120) energy: 5 (-0.593274176692191,0.222855097749120) energy: 15 (-0.329513695182157,0.222855097749120) energy: 25 (0.104392442744661,0.222855097749120) nth = 10 atom: 3 NSRA: 2 energy: 1 (-0.600000000000000,2.511614065458324E-002) nested omp? F energy: 6 (-0.583528301570397,0.222855097749120) energy: 34 (0.328163665462264,0.222855097749120) energy: 38 (0.473490491382212,0.222855097749120) energy: 21 (-6.502259646208833E-002,0.222855097749120) energy: 11 (-0.474809938952813,0.222855097749120) energy: 42 (0.486897304770073,0.111427548874560) energy: 26 (0.142169386299503,0.222855097749120) energy: 30 (0.264477171475186,0.222855097749120) energy: 16 (-0.287685489578152,0.222855097749120) energy: 35 (0.333610495371702,0.222855097749120) energy: 39 (0.486897304770073,0.206936876481326) energy: 7 (-0.569572187305698,0.222855097749120) energy: 2 (-0.600000000000000,0.111427548874560) energy: 43 (0.486897304770073,7.959110633897150E-002) energy: 31 (0.286425357928999,0.222855097749120) energy: 12 (-0.442491813486122,0.222855097749120) energy: 22 (-2.070163573244360E-002,0.222855097749120) energy: 27 (0.177381302256195,0.222855097749120) energy: 17 (-0.244408875497483,0.222855097749120) energy: 40 (0.486897304770073,0.175100433945737) energy: 36 (0.352691855327135,0.222855097749120) energy: 8 (-0.551535869158926,0.222855097749120) energy: 3 (-0.600000000000000,0.197738957094537) energy: 32 (0.304461676075771,0.222855097749120) energy: 44 (0.486897304770073,4.775466380338290E-002) energy: 13 (-0.407279897529430,0.222855097749120) energy: 23 (2.257497834822506E-002,0.222855097749120) energy: 28 (0.209699427722886,0.222855097749120) energy: 18 (-0.200087914767839,0.222855097749120) energy: 41 (0.486897304770073,0.143263991410149) energy: 9 (-0.529587682705113,0.222855097749120) energy: 37 (0.413754758619724,0.222855097749120) energy: 4 (-0.598721006601629,0.222855097749120) energy: 33 (0.318417790340470,0.222855097749120) energy: 14 (-0.369502953974588,0.222855097749120) energy: 45 (0.486897304770073,1.591822126779430E-002) energy: 29 (0.238822019309325,0.222855097749120) energy: 19 (-0.155136420054206,0.222855097749120) energy: 24 (6.440318395223033E-002,0.222855097749120) energy: 10 (-0.503932530539252,0.222855097749120) energy: 5 (-0.593274176692191,0.222855097749120) energy: 15 (-0.329513695182157,0.222855097749120) energy: 20 (-0.109974091175721,0.222855097749120) energy: 25 (0.104392442744661,0.222855097749120) nth = 10 atom: 4 NSRA: 2 energy: 1 (-0.600000000000000,2.511614065458324E-002) nested omp? F energy: 21 (-6.502259646208833E-002,0.222855097749120) energy: 16 (-0.287685489578152,0.222855097749120) energy: 42 (0.486897304770073,0.111427548874560) energy: 30 (0.264477171475186,0.222855097749120) energy: 11 (-0.474809938952813,0.222855097749120) energy: 26 (0.142169386299503,0.222855097749120) energy: 34 (0.328163665462264,0.222855097749120) energy: 6 (-0.583528301570397,0.222855097749120) energy: 38 (0.473490491382212,0.222855097749120) energy: 39 (0.486897304770073,0.206936876481326) energy: 35 (0.333610495371702,0.222855097749120) energy: 31 (0.286425357928999,0.222855097749120) energy: 43 (0.486897304770073,7.959110633897150E-002) energy: 17 (-0.244408875497483,0.222855097749120) energy: 12 (-0.442491813486122,0.222855097749120) energy: 22 (-2.070163573244360E-002,0.222855097749120) energy: 7 (-0.569572187305698,0.222855097749120) energy: 2 (-0.600000000000000,0.111427548874560) energy: 27 (0.177381302256195,0.222855097749120) energy: 40 (0.486897304770073,0.175100433945737) energy: 36 (0.352691855327135,0.222855097749120) energy: 18 (-0.200087914767839,0.222855097749120) energy: 8 (-0.551535869158926,0.222855097749120) energy: 3 (-0.600000000000000,0.197738957094537) energy: 32 (0.304461676075771,0.222855097749120) energy: 44 (0.486897304770073,4.775466380338290E-002) energy: 13 (-0.407279897529430,0.222855097749120) energy: 23 (2.257497834822506E-002,0.222855097749120) energy: 28 (0.209699427722886,0.222855097749120) energy: 41 (0.486897304770073,0.143263991410149) energy: 37 (0.413754758619724,0.222855097749120) energy: 19 (-0.155136420054206,0.222855097749120) energy: 9 (-0.529587682705113,0.222855097749120) energy: 4 (-0.598721006601629,0.222855097749120) energy: 33 (0.318417790340470,0.222855097749120) energy: 45 (0.486897304770073,1.591822126779430E-002) energy: 14 (-0.369502953974588,0.222855097749120) energy: 24 (6.440318395223033E-002,0.222855097749120) energy: 29 (0.238822019309325,0.222855097749120) energy: 20 (-0.109974091175721,0.222855097749120) energy: 10 (-0.503932530539252,0.222855097749120) energy: 5 (-0.593274176692191,0.222855097749120) energy: 15 (-0.329513695182157,0.222855097749120) energy: 25 (0.104392442744661,0.222855097749120) nth = 10 atom: 5 NSRA: 2 energy: 1 (-0.600000000000000,2.511614065458324E-002) nested omp? F energy: 21 (-6.502259646208833E-002,0.222855097749120) energy: 11 (-0.474809938952813,0.222855097749120) energy: 6 (-0.583528301570397,0.222855097749120) energy: 38 (0.473490491382212,0.222855097749120) energy: 16 (-0.287685489578152,0.222855097749120) energy: 34 (0.328163665462264,0.222855097749120) energy: 30 (0.264477171475186,0.222855097749120) energy: 42 (0.486897304770073,0.111427548874560) energy: 26 (0.142169386299503,0.222855097749120) energy: 31 (0.286425357928999,0.222855097749120) energy: 43 (0.486897304770073,7.959110633897150E-002) energy: 39 (0.486897304770073,0.206936876481326) energy: 12 (-0.442491813486122,0.222855097749120) energy: 35 (0.333610495371702,0.222855097749120) energy: 17 (-0.244408875497483,0.222855097749120) energy: 22 (-2.070163573244360E-002,0.222855097749120) energy: 7 (-0.569572187305698,0.222855097749120) energy: 27 (0.177381302256195,0.222855097749120) energy: 2 (-0.600000000000000,0.111427548874560) energy: 40 (0.486897304770073,0.175100433945737) energy: 36 (0.352691855327135,0.222855097749120) energy: 44 (0.486897304770073,4.775466380338290E-002) energy: 32 (0.304461676075771,0.222855097749120) energy: 13 (-0.407279897529430,0.222855097749120) energy: 3 (-0.600000000000000,0.197738957094537) energy: 23 (2.257497834822506E-002,0.222855097749120) energy: 28 (0.209699427722886,0.222855097749120) energy: 8 (-0.551535869158926,0.222855097749120) energy: 18 (-0.200087914767839,0.222855097749120) energy: 41 (0.486897304770073,0.143263991410149) energy: 37 (0.413754758619724,0.222855097749120) energy: 33 (0.318417790340470,0.222855097749120) energy: 45 (0.486897304770073,1.591822126779430E-002) energy: 14 (-0.369502953974588,0.222855097749120) energy: 24 (6.440318395223033E-002,0.222855097749120) energy: 4 (-0.598721006601629,0.222855097749120) energy: 29 (0.238822019309325,0.222855097749120) energy: 9 (-0.529587682705113,0.222855097749120) energy: 19 (-0.155136420054206,0.222855097749120) energy: 15 (-0.329513695182157,0.222855097749120) energy: 5 (-0.593274176692191,0.222855097749120) energy: 25 (0.104392442744661,0.222855097749120) energy: 10 (-0.503932530539252,0.222855097749120) energy: 20 (-0.109974091175721,0.222855097749120) nth = 10 atom: 6 NSRA: 2 energy: 16 (-0.287685489578152,0.222855097749120) energy: 6 (-0.583528301570397,0.222855097749120) energy: 34 (0.328163665462264,0.222855097749120) energy: 38 (0.473490491382212,0.222855097749120) energy: 42 (0.486897304770073,0.111427548874560) energy: 1 (-0.600000000000000,2.511614065458324E-002) nested omp? F energy: 30 (0.264477171475186,0.222855097749120) energy: 21 (-6.502259646208833E-002,0.222855097749120) energy: 11 (-0.474809938952813,0.222855097749120) energy: 26 (0.142169386299503,0.222855097749120) energy: 39 (0.486897304770073,0.206936876481326) energy: 35 (0.333610495371702,0.222855097749120) energy: 7 (-0.569572187305698,0.222855097749120) energy: 31 (0.286425357928999,0.222855097749120) energy: 43 (0.486897304770073,7.959110633897150E-002) energy: 12 (-0.442491813486122,0.222855097749120) energy: 22 (-2.070163573244360E-002,0.222855097749120) energy: 2 (-0.600000000000000,0.111427548874560) energy: 17 (-0.244408875497483,0.222855097749120) energy: 27 (0.177381302256195,0.222855097749120) energy: 40 (0.486897304770073,0.175100433945737) energy: 36 (0.352691855327135,0.222855097749120) energy: 8 (-0.551535869158926,0.222855097749120) energy: 32 (0.304461676075771,0.222855097749120) energy: 44 (0.486897304770073,4.775466380338290E-002) energy: 13 (-0.407279897529430,0.222855097749120) energy: 23 (2.257497834822506E-002,0.222855097749120) energy: 3 (-0.600000000000000,0.197738957094537) energy: 18 (-0.200087914767839,0.222855097749120) energy: 28 (0.209699427722886,0.222855097749120) energy: 41 (0.486897304770073,0.143263991410149) energy: 37 (0.413754758619724,0.222855097749120) energy: 33 (0.318417790340470,0.222855097749120) energy: 45 (0.486897304770073,1.591822126779430E-002) energy: 9 (-0.529587682705113,0.222855097749120) energy: 14 (-0.369502953974588,0.222855097749120) energy: 24 (6.440318395223033E-002,0.222855097749120) energy: 19 (-0.155136420054206,0.222855097749120) energy: 4 (-0.598721006601629,0.222855097749120) energy: 29 (0.238822019309325,0.222855097749120) energy: 15 (-0.329513695182157,0.222855097749120) energy: 25 (0.104392442744661,0.222855097749120) energy: 10 (-0.503932530539252,0.222855097749120) energy: 20 (-0.109974091175721,0.222855097749120) energy: 5 (-0.593274176692191,0.222855097749120) TBREF: GREF for energy: 1 -0.60000000 0.02511614 TBREF: GREF for energy: 2 -0.60000000 0.11142755 TBREF: GREF for energy: 3 -0.60000000 0.19773896 TBREF: GREF for energy: 4 -0.59872101 0.22285510 TBREF: GREF for energy: 5 -0.59327418 0.22285510 TBREF: GREF for energy: 6 -0.58352830 0.22285510 TBREF: GREF for energy: 7 -0.56957219 0.22285510 TBREF: GREF for energy: 8 -0.55153587 0.22285510 TBREF: GREF for energy: 9 -0.52958768 0.22285510 TBREF: GREF for energy: 10 -0.50393253 0.22285510 TBREF: GREF for energy: 11 -0.47480994 0.22285510 TBREF: GREF for energy: 12 -0.44249181 0.22285510 TBREF: GREF for energy: 13 -0.40727990 0.22285510 TBREF: GREF for energy: 14 -0.36950295 0.22285510 TBREF: GREF for energy: 15 -0.32951370 0.22285510 TBREF: GREF for energy: 16 -0.28768549 0.22285510 TBREF: GREF for energy: 17 -0.24440888 0.22285510 TBREF: GREF for energy: 18 -0.20008791 0.22285510 TBREF: GREF for energy: 19 -0.15513642 0.22285510 TBREF: GREF for energy: 20 -0.10997409 0.22285510 TBREF: GREF for energy: 21 -0.06502260 0.22285510 TBREF: GREF for energy: 22 -0.02070164 0.22285510 TBREF: GREF for energy: 23 0.02257498 0.22285510 TBREF: GREF for energy: 24 0.06440318 0.22285510 TBREF: GREF for energy: 25 0.10439244 0.22285510 TBREF: GREF for energy: 26 0.14216939 0.22285510 TBREF: GREF for energy: 27 0.17738130 0.22285510 TBREF: GREF for energy: 28 0.20969943 0.22285510 TBREF: GREF for energy: 29 0.23882202 0.22285510 TBREF: GREF for energy: 30 0.26447717 0.22285510 TBREF: GREF for energy: 31 0.28642536 0.22285510 TBREF: GREF for energy: 32 0.30446168 0.22285510 TBREF: GREF for energy: 33 0.31841779 0.22285510 TBREF: GREF for energy: 34 0.32816367 0.22285510 TBREF: GREF for energy: 35 0.33361050 0.22285510 TBREF: GREF for energy: 36 0.35269186 0.22285510 TBREF: GREF for energy: 37 0.41375476 0.22285510 TBREF: GREF for energy: 38 0.47349049 0.22285510 TBREF: GREF for energy: 39 0.48689730 0.20693688 TBREF: GREF for energy: 40 0.48689730 0.17510043 TBREF: GREF for energy: 41 0.48689730 0.14326399 TBREF: GREF for energy: 42 0.48689730 0.11142755 TBREF: GREF for energy: 43 0.48689730 0.07959111 TBREF: GREF for energy: 44 0.48689730 0.04775466 TBREF: GREF for energy: 45 0.48689730 0.01591822 =============================================================================== < KKR1a finished > =============================================================================== =============================================================================== Inversion algorithm used : BANDED MATRIX (slab) =============================================================================== ************ IE = 1 ENERGY = -0.600000 0.025116 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 2 ENERGY = -0.600000 0.111428 KMESH = 3 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 3 ENERGY = -0.600000 0.197739 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 4 ENERGY = -0.598721 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 5 ENERGY = -0.593274 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 6 ENERGY = -0.583528 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 7 ENERGY = -0.569572 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 8 ENERGY = -0.551536 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 9 ENERGY = -0.529588 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 10 ENERGY = -0.503933 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 11 ENERGY = -0.474810 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 12 ENERGY = -0.442492 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 13 ENERGY = -0.407280 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 14 ENERGY = -0.369503 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 15 ENERGY = -0.329514 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 16 ENERGY = -0.287685 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 17 ENERGY = -0.244409 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 18 ENERGY = -0.200088 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 19 ENERGY = -0.155136 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 20 ENERGY = -0.109974 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 21 ENERGY = -0.065023 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 22 ENERGY = -0.020702 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 23 ENERGY = 0.022575 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 24 ENERGY = 0.064403 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 25 ENERGY = 0.104392 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 26 ENERGY = 0.142169 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 27 ENERGY = 0.177381 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 28 ENERGY = 0.209699 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 29 ENERGY = 0.238822 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 30 ENERGY = 0.264477 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 31 ENERGY = 0.286425 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 32 ENERGY = 0.304462 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 33 ENERGY = 0.318418 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 34 ENERGY = 0.328164 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 35 ENERGY = 0.333610 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 36 ENERGY = 0.352692 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 37 ENERGY = 0.413755 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 38 ENERGY = 0.473490 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 39 ENERGY = 0.486897 0.206937 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 40 ENERGY = 0.486897 0.175100 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 41 ENERGY = 0.486897 0.143264 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 42 ENERGY = 0.486897 0.111428 KMESH = 3 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 43 ENERGY = 0.486897 0.079591 KMESH = 3 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 44 ENERGY = 0.486897 0.047755 KMESH = 2 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 45 ENERGY = 0.486897 0.015918 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||||||||||||||||||||||||||||||||||||||||| =============================================================================== < KKR1b finished > =============================================================================== nth = 10 atom: 1 energy: 42 (0.486897304770073,0.111427548874560) energy: 21 (-6.502259646208833E-002,0.222855097749120) energy: 30 (0.264477171475186,0.222855097749120) energy: 26 (0.142169386299503,0.222855097749120) energy: 11 (-0.474809938952813,0.222855097749120) energy: 1 (-0.600000000000000,2.511614065458324E-002) energy: 34 (0.328163665462264,0.222855097749120) energy: 38 (0.473490491382212,0.222855097749120) energy: 16 (-0.287685489578152,0.222855097749120) energy: 6 (-0.583528301570397,0.222855097749120) energy: 35 (0.333610495371702,0.222855097749120) energy: 7 (-0.569572187305698,0.222855097749120) energy: 31 (0.286425357928999,0.222855097749120) energy: 43 (0.486897304770073,7.959110633897150E-002) energy: 12 (-0.442491813486122,0.222855097749120) energy: 39 (0.486897304770073,0.206936876481326) energy: 22 (-2.070163573244360E-002,0.222855097749120) energy: 2 (-0.600000000000000,0.111427548874560) energy: 27 (0.177381302256195,0.222855097749120) energy: 17 (-0.244408875497483,0.222855097749120) energy: 36 (0.352691855327135,0.222855097749120) energy: 8 (-0.551535869158926,0.222855097749120) energy: 32 (0.304461676075771,0.222855097749120) energy: 44 (0.486897304770073,4.775466380338290E-002) energy: 13 (-0.407279897529430,0.222855097749120) energy: 40 (0.486897304770073,0.175100433945737) energy: 3 (-0.600000000000000,0.197738957094537) energy: 28 (0.209699427722886,0.222855097749120) energy: 23 (2.257497834822506E-002,0.222855097749120) energy: 18 (-0.200087914767839,0.222855097749120) energy: 37 (0.413754758619724,0.222855097749120) energy: 9 (-0.529587682705113,0.222855097749120) energy: 33 (0.318417790340470,0.222855097749120) energy: 45 (0.486897304770073,1.591822126779430E-002) energy: 14 (-0.369502953974588,0.222855097749120) energy: 4 (-0.598721006601629,0.222855097749120) energy: 41 (0.486897304770073,0.143263991410149) energy: 19 (-0.155136420054206,0.222855097749120) energy: 24 (6.440318395223033E-002,0.222855097749120) energy: 29 (0.238822019309325,0.222855097749120) energy: 10 (-0.503932530539252,0.222855097749120) energy: 15 (-0.329513695182157,0.222855097749120) energy: 25 (0.104392442744661,0.222855097749120) energy: 20 (-0.109974091175721,0.222855097749120) energy: 5 (-0.593274176692191,0.222855097749120) moment 0 2.827181644449193E-020 -1.973256928234673E-020 3.004014250566067E-004 0.000000000000000E+000 0.000000000000000E+000 nth = 10 atom: 2 energy: 34 (0.328163665462264,0.222855097749120) energy: 6 (-0.583528301570397,0.222855097749120) energy: 38 (0.473490491382212,0.222855097749120) energy: 16 (-0.287685489578152,0.222855097749120) energy: 42 (0.486897304770073,0.111427548874560) energy: 21 (-6.502259646208833E-002,0.222855097749120) energy: 11 (-0.474809938952813,0.222855097749120) energy: 1 (-0.600000000000000,2.511614065458324E-002) energy: 26 (0.142169386299503,0.222855097749120) energy: 30 (0.264477171475186,0.222855097749120) energy: 7 (-0.569572187305698,0.222855097749120) energy: 35 (0.333610495371702,0.222855097749120) energy: 17 (-0.244408875497483,0.222855097749120) energy: 39 (0.486897304770073,0.206936876481326) energy: 31 (0.286425357928999,0.222855097749120) energy: 43 (0.486897304770073,7.959110633897150E-002) energy: 27 (0.177381302256195,0.222855097749120) energy: 12 (-0.442491813486122,0.222855097749120) energy: 22 (-2.070163573244360E-002,0.222855097749120) energy: 2 (-0.600000000000000,0.111427548874560) energy: 8 (-0.551535869158926,0.222855097749120) energy: 36 (0.352691855327135,0.222855097749120) energy: 18 (-0.200087914767839,0.222855097749120) energy: 40 (0.486897304770073,0.175100433945737) energy: 32 (0.304461676075771,0.222855097749120) energy: 44 (0.486897304770073,4.775466380338290E-002) energy: 28 (0.209699427722886,0.222855097749120) energy: 13 (-0.407279897529430,0.222855097749120) energy: 23 (2.257497834822506E-002,0.222855097749120) energy: 3 (-0.600000000000000,0.197738957094537) energy: 9 (-0.529587682705113,0.222855097749120) energy: 37 (0.413754758619724,0.222855097749120) energy: 19 (-0.155136420054206,0.222855097749120) energy: 41 (0.486897304770073,0.143263991410149) energy: 33 (0.318417790340470,0.222855097749120) energy: 45 (0.486897304770073,1.591822126779430E-002) energy: 29 (0.238822019309325,0.222855097749120) energy: 14 (-0.369502953974588,0.222855097749120) energy: 24 (6.440318395223033E-002,0.222855097749120) energy: 4 (-0.598721006601629,0.222855097749120) energy: 10 (-0.503932530539252,0.222855097749120) energy: 20 (-0.109974091175721,0.222855097749120) energy: 15 (-0.329513695182157,0.222855097749120) energy: 25 (0.104392442744661,0.222855097749120) energy: 5 (-0.593274176692191,0.222855097749120) moment 0 -2.570786750821995E-021 7.588201872585438E-019 1.996180949275583E-002 0.000000000000000E+000 0.000000000000000E+000 nth = 10 atom: 3 energy: 21 (-6.502259646208833E-002,0.222855097749120) energy: 30 (0.264477171475186,0.222855097749120) energy: 11 (-0.474809938952813,0.222855097749120) energy: 42 (0.486897304770073,0.111427548874560) energy: 26 (0.142169386299503,0.222855097749120) energy: 16 (-0.287685489578152,0.222855097749120) energy: 6 (-0.583528301570397,0.222855097749120) energy: 1 (-0.600000000000000,2.511614065458324E-002) energy: 38 (0.473490491382212,0.222855097749120) energy: 34 (0.328163665462264,0.222855097749120) energy: 31 (0.286425357928999,0.222855097749120) energy: 43 (0.486897304770073,7.959110633897150E-002) energy: 17 (-0.244408875497483,0.222855097749120) energy: 39 (0.486897304770073,0.206936876481326) energy: 35 (0.333610495371702,0.222855097749120) energy: 22 (-2.070163573244360E-002,0.222855097749120) energy: 7 (-0.569572187305698,0.222855097749120) energy: 12 (-0.442491813486122,0.222855097749120) energy: 2 (-0.600000000000000,0.111427548874560) energy: 27 (0.177381302256195,0.222855097749120) energy: 32 (0.304461676075771,0.222855097749120) energy: 44 (0.486897304770073,4.775466380338290E-002) energy: 18 (-0.200087914767839,0.222855097749120) energy: 40 (0.486897304770073,0.175100433945737) energy: 23 (2.257497834822506E-002,0.222855097749120) energy: 36 (0.352691855327135,0.222855097749120) energy: 13 (-0.407279897529430,0.222855097749120) energy: 28 (0.209699427722886,0.222855097749120) energy: 8 (-0.551535869158926,0.222855097749120) energy: 3 (-0.600000000000000,0.197738957094537) energy: 33 (0.318417790340470,0.222855097749120) energy: 45 (0.486897304770073,1.591822126779430E-002) energy: 41 (0.486897304770073,0.143263991410149) energy: 37 (0.413754758619724,0.222855097749120) energy: 24 (6.440318395223033E-002,0.222855097749120) energy: 19 (-0.155136420054206,0.222855097749120) energy: 14 (-0.369502953974588,0.222855097749120) energy: 29 (0.238822019309325,0.222855097749120) energy: 9 (-0.529587682705113,0.222855097749120) energy: 4 (-0.598721006601629,0.222855097749120) energy: 20 (-0.109974091175721,0.222855097749120) energy: 15 (-0.329513695182157,0.222855097749120) energy: 25 (0.104392442744661,0.222855097749120) energy: 10 (-0.503932530539252,0.222855097749120) energy: 5 (-0.593274176692191,0.222855097749120) moment 0 4.404666723759123E-018 1.950835721448068E-017 2.15302198612393 0.000000000000000E+000 0.000000000000000E+000 nth = 10 atom: 4 energy: 42 (0.486897304770073,0.111427548874560) energy: 11 (-0.474809938952813,0.222855097749120) energy: 16 (-0.287685489578152,0.222855097749120) energy: 38 (0.473490491382212,0.222855097749120) energy: 30 (0.264477171475186,0.222855097749120) energy: 34 (0.328163665462264,0.222855097749120) energy: 21 (-6.502259646208833E-002,0.222855097749120) energy: 1 (-0.600000000000000,2.511614065458324E-002) energy: 26 (0.142169386299503,0.222855097749120) energy: 6 (-0.583528301570397,0.222855097749120) energy: 39 (0.486897304770073,0.206936876481326) energy: 43 (0.486897304770073,7.959110633897150E-002) energy: 31 (0.286425357928999,0.222855097749120) energy: 2 (-0.600000000000000,0.111427548874560) energy: 35 (0.333610495371702,0.222855097749120) energy: 17 (-0.244408875497483,0.222855097749120) energy: 27 (0.177381302256195,0.222855097749120) energy: 12 (-0.442491813486122,0.222855097749120) energy: 22 (-2.070163573244360E-002,0.222855097749120) energy: 7 (-0.569572187305698,0.222855097749120) energy: 40 (0.486897304770073,0.175100433945737) energy: 36 (0.352691855327135,0.222855097749120) energy: 18 (-0.200087914767839,0.222855097749120) energy: 28 (0.209699427722886,0.222855097749120) energy: 44 (0.486897304770073,4.775466380338290E-002) energy: 32 (0.304461676075771,0.222855097749120) energy: 3 (-0.600000000000000,0.197738957094537) energy: 23 (2.257497834822506E-002,0.222855097749120) energy: 8 (-0.551535869158926,0.222855097749120) energy: 13 (-0.407279897529430,0.222855097749120) energy: 41 (0.486897304770073,0.143263991410149) energy: 37 (0.413754758619724,0.222855097749120) energy: 45 (0.486897304770073,1.591822126779430E-002) energy: 19 (-0.155136420054206,0.222855097749120) energy: 29 (0.238822019309325,0.222855097749120) energy: 33 (0.318417790340470,0.222855097749120) energy: 4 (-0.598721006601629,0.222855097749120) energy: 24 (6.440318395223033E-002,0.222855097749120) energy: 9 (-0.529587682705113,0.222855097749120) energy: 14 (-0.369502953974588,0.222855097749120) energy: 20 (-0.109974091175721,0.222855097749120) energy: 5 (-0.593274176692191,0.222855097749120) energy: 25 (0.104392442744661,0.222855097749120) energy: 10 (-0.503932530539252,0.222855097749120) energy: 15 (-0.329513695182157,0.222855097749120) moment 0 -9.047688240468830E-018 -2.010888123526054E-017 2.15302198612395 0.000000000000000E+000 0.000000000000000E+000 nth = 10 atom: 5 energy: 26 (0.142169386299503,0.222855097749120) energy: 1 (-0.600000000000000,2.511614065458324E-002) energy: 21 (-6.502259646208833E-002,0.222855097749120) energy: 16 (-0.287685489578152,0.222855097749120) energy: 11 (-0.474809938952813,0.222855097749120) energy: 6 (-0.583528301570397,0.222855097749120) energy: 38 (0.473490491382212,0.222855097749120) energy: 42 (0.486897304770073,0.111427548874560) energy: 30 (0.264477171475186,0.222855097749120) energy: 34 (0.328163665462264,0.222855097749120) energy: 39 (0.486897304770073,0.206936876481326) energy: 43 (0.486897304770073,7.959110633897150E-002) energy: 2 (-0.600000000000000,0.111427548874560) energy: 31 (0.286425357928999,0.222855097749120) energy: 35 (0.333610495371702,0.222855097749120) energy: 27 (0.177381302256195,0.222855097749120) energy: 7 (-0.569572187305698,0.222855097749120) energy: 17 (-0.244408875497483,0.222855097749120) energy: 22 (-2.070163573244360E-002,0.222855097749120) energy: 12 (-0.442491813486122,0.222855097749120) energy: 40 (0.486897304770073,0.175100433945737) energy: 3 (-0.600000000000000,0.197738957094537) energy: 8 (-0.551535869158926,0.222855097749120) energy: 44 (0.486897304770073,4.775466380338290E-002) energy: 32 (0.304461676075771,0.222855097749120) energy: 28 (0.209699427722886,0.222855097749120) energy: 13 (-0.407279897529430,0.222855097749120) energy: 18 (-0.200087914767839,0.222855097749120) energy: 23 (2.257497834822506E-002,0.222855097749120) energy: 36 (0.352691855327135,0.222855097749120) energy: 41 (0.486897304770073,0.143263991410149) energy: 9 (-0.529587682705113,0.222855097749120) energy: 37 (0.413754758619724,0.222855097749120) energy: 4 (-0.598721006601629,0.222855097749120) energy: 33 (0.318417790340470,0.222855097749120) energy: 29 (0.238822019309325,0.222855097749120) energy: 24 (6.440318395223033E-002,0.222855097749120) energy: 19 (-0.155136420054206,0.222855097749120) energy: 45 (0.486897304770073,1.591822126779430E-002) energy: 14 (-0.369502953974588,0.222855097749120) energy: 10 (-0.503932530539252,0.222855097749120) energy: 5 (-0.593274176692191,0.222855097749120) energy: 25 (0.104392442744661,0.222855097749120) energy: 20 (-0.109974091175721,0.222855097749120) energy: 15 (-0.329513695182157,0.222855097749120) moment 0 1.650586044446375E-019 -3.501748514968241E-019 1.996180949275694E-002 0.000000000000000E+000 0.000000000000000E+000 nth = 10 atom: 6 energy: 11 (-0.474809938952813,0.222855097749120) energy: 21 (-6.502259646208833E-002,0.222855097749120) energy: 26 (0.142169386299503,0.222855097749120) energy: 30 (0.264477171475186,0.222855097749120) energy: 1 (-0.600000000000000,2.511614065458324E-002) energy: 6 (-0.583528301570397,0.222855097749120) energy: 16 (-0.287685489578152,0.222855097749120) energy: 38 (0.473490491382212,0.222855097749120) energy: 42 (0.486897304770073,0.111427548874560) energy: 34 (0.328163665462264,0.222855097749120) energy: 39 (0.486897304770073,0.206936876481326) energy: 7 (-0.569572187305698,0.222855097749120) energy: 2 (-0.600000000000000,0.111427548874560) energy: 31 (0.286425357928999,0.222855097749120) energy: 35 (0.333610495371702,0.222855097749120) energy: 43 (0.486897304770073,7.959110633897150E-002) energy: 17 (-0.244408875497483,0.222855097749120) energy: 12 (-0.442491813486122,0.222855097749120) energy: 22 (-2.070163573244360E-002,0.222855097749120) energy: 27 (0.177381302256195,0.222855097749120) energy: 40 (0.486897304770073,0.175100433945737) energy: 8 (-0.551535869158926,0.222855097749120) energy: 3 (-0.600000000000000,0.197738957094537) energy: 32 (0.304461676075771,0.222855097749120) energy: 36 (0.352691855327135,0.222855097749120) energy: 44 (0.486897304770073,4.775466380338290E-002) energy: 13 (-0.407279897529430,0.222855097749120) energy: 23 (2.257497834822506E-002,0.222855097749120) energy: 18 (-0.200087914767839,0.222855097749120) energy: 28 (0.209699427722886,0.222855097749120) energy: 41 (0.486897304770073,0.143263991410149) energy: 9 (-0.529587682705113,0.222855097749120) energy: 4 (-0.598721006601629,0.222855097749120) energy: 33 (0.318417790340470,0.222855097749120) energy: 45 (0.486897304770073,1.591822126779430E-002) energy: 37 (0.413754758619724,0.222855097749120) energy: 14 (-0.369502953974588,0.222855097749120) energy: 24 (6.440318395223033E-002,0.222855097749120) energy: 29 (0.238822019309325,0.222855097749120) energy: 19 (-0.155136420054206,0.222855097749120) energy: 10 (-0.503932530539252,0.222855097749120) energy: 15 (-0.329513695182157,0.222855097749120) energy: 25 (0.104392442744661,0.222855097749120) energy: 5 (-0.593274176692191,0.222855097749120) energy: 20 (-0.109974091175721,0.222855097749120) moment 0 1.688876140392900E-020 1.394117102120743E-019 3.004014250569398E-004 0.000000000000000E+000 0.000000000000000E+000 ############################################################################## l-decomposed valence charges and magnetic moments ############################################################################## ATOM Ne spin dn Ne spin up m_spin m_orb spin dn spin up ======================================================================== 1 s = 0.00108238 0.00127237 0.0002 0.0000 0.0000 0.0000 p = 0.00043786 0.00053061 0.0001 0.0000 0.0000 -0.0000 d = 0.00008318 0.00010237 0.0000 -0.0000 0.0000 -0.0000 ns -0.00000197 -0.00000349 -0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 0.00160146 0.00190186 0.0003 -0.0000 0.0000 -0.0000 0.00350332 0.0003 ================================================================== 2 s = 0.05003486 0.05723535 0.0072 0.0000 0.0000 0.0000 p = 0.03308502 0.04055765 0.0075 -0.0001 -0.0001 -0.0000 d = 0.01347968 0.01905174 0.0056 -0.0001 -0.0001 0.0000 ns 0.00011438 -0.00016899 -0.0003 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 0.09671394 0.11667575 0.0200 -0.0002 -0.0002 -0.0000 0.21338969 0.0198 ================================================================== 3 s = 0.29805525 0.29477924 -0.0033 0.0000 0.0000 0.0000 p = 0.24912123 0.25472034 0.0056 -0.0003 0.0023 -0.0026 d = 2.23019571 4.37908508 2.1489 0.0603 0.0915 -0.0312 ns -0.00526176 -0.00345224 0.0018 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 2.77211043 4.92513242 2.1530 0.0599 0.0938 -0.0338 7.69724285 2.2129 ================================================================== 4 s = 0.29805525 0.29477924 -0.0033 0.0000 0.0000 0.0000 p = 0.24912123 0.25472034 0.0056 -0.0003 0.0023 -0.0026 d = 2.23019571 4.37908508 2.1489 0.0603 0.0915 -0.0312 ns -0.00526176 -0.00345224 0.0018 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 2.77211043 4.92513242 2.1530 0.0599 0.0938 -0.0338 7.69724285 2.2129 ================================================================== 5 s = 0.05003486 0.05723535 0.0072 0.0000 0.0000 0.0000 p = 0.03308502 0.04055765 0.0075 -0.0001 -0.0001 -0.0000 d = 0.01347968 0.01905174 0.0056 -0.0001 -0.0001 0.0000 ns 0.00011438 -0.00016899 -0.0003 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 0.09671394 0.11667575 0.0200 -0.0002 -0.0002 -0.0000 0.21338969 0.0198 ================================================================== 6 s = 0.00108238 0.00127237 0.0002 0.0000 0.0000 0.0000 p = 0.00043786 0.00053061 0.0001 0.0000 0.0000 -0.0000 d = 0.00008318 0.00010237 0.0000 -0.0000 0.0000 -0.0000 ns -0.00000197 -0.00000349 -0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 0.00160146 0.00190186 0.0003 -0.0000 0.0000 -0.0000 0.00350332 0.0003 ############################################################################## Sum of valence charges of atoms (local summation) 15.8282717218552 ############################################################################## CORE STATES ############################################################################## nuclear charge 0.000000 core charge = 0.000000 nuclear charge 0.000000 core charge = 0.000000 nuclear charge 26.000000 core charge = 18.000000 nuclear charge 26.000000 core charge = 18.000000 nuclear charge 0.000000 core charge = 0.000000 nuclear charge 0.000000 core charge = 0.000000 ############################################################################## =============================================================================== < KKR1c finished > =============================================================================== ******************************************************************************* ****** ITERATION : 10 OUT OF 10 ****** ******************************************************************************* Atom 1 charge in wigner seitz cell = 0.003503 spin moment in wigner seitz cell = 0.000300 ============================================================================= Atom 2 charge in wigner seitz cell = 0.213390 spin moment in wigner seitz cell = 0.019962 ============================================================================= Atom 3 charge in wigner seitz cell = 25.697244 spin moment in wigner seitz cell = 2.153022 ============================================================================= Atom 4 charge in wigner seitz cell = 25.697244 spin moment in wigner seitz cell = 2.153022 ============================================================================= Atom 5 charge in wigner seitz cell = 0.213390 spin moment in wigner seitz cell = 0.019962 ============================================================================= Atom 6 charge in wigner seitz cell = 0.003503 spin moment in wigner seitz cell = 0.000300 +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ITERATION 10 charge neutrality in unit cell = -0.171726 TOTAL mag. moment in unit cell = 4.346569 old E Fermi 0.4868973048 Delta E_F = -0.31753994E-02 new E FERMI 0.4900727042 DOS(E_F) = 9.013371 +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ =============================================================================== INTERFACE MADELUNG POTENTIALS ATOM Delta_Q MONOPOLE DIPOLE --------------------------------------------- 1 0.003503 8.098132D-02 1.146684D-03 2 0.213390 -1.572299D-01 4.569478D-02 3 -0.302756 2.431668D-02 2.731148D-02 4 -0.302756 2.431668D-02 -2.731148D-02 5 0.213390 -1.572299D-01 -4.569478D-02 6 0.003503 8.098132D-02 -1.146684D-03 --------------------------------------------- =============================================================================== in espcb: 1 0 5 3 in espcb: 2 0 5 3 in espcb: 3 0 5 3 in espcb: 4 1 5 3 in espcb: 5 1 5 3 in espcb: 1 0 6 3 in espcb: 2 0 6 3 in espcb: 3 0 6 3 in espcb: 4 1 6 3 in espcb: 5 1 6 3 in espcb: 1 0 7 4 in espcb: 2 0 7 4 in espcb: 3 0 7 4 in espcb: 4 1 7 4 in espcb: 5 1 7 4 in espcb: 1 0 8 4 in espcb: 2 0 8 4 in espcb: 3 0 8 4 in espcb: 4 1 8 4 in espcb: 5 1 8 4 SPHERE : read LEBEDEV mesh Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Vacancies are ignored for VBC VOL INT. 54.244587223 VAV INT. -46.269371626 VMT ZERO 0.852976748 =============================================================================== MIXSTR 1.000000000000000E-002 rms-error for atom 1 :v+ + v- = 2.6244D-01 , v+ - v- = 1.8930D-03 rms-error non spherical contribution for atom 1 :v+ + v- = 3.5912D-02 , v+ - v- = 4.3561D-05 rms-error for atom 2 :v+ + v- = 5.2778D-02 , v+ - v- = 1.6454D-03 rms-error non spherical contribution for atom 2 :v+ + v- = 1.3010D-01 , v+ - v- = 7.1553D-04 rms-error for atom 3 :v+ + v- = 1.7549D-01 , v+ - v- = 7.7655D-03 rms-error non spherical contribution for atom 3 :v+ + v- = 1.4257D-01 , v+ - v- = 2.1703D-03 rms-error for atom 4 :v+ + v- = 1.7549D-01 , v+ - v- = 7.7655D-03 rms-error non spherical contribution for atom 4 :v+ + v- = 1.4257D-01 , v+ - v- = 2.1703D-03 rms-error for atom 5 :v+ + v- = 5.2778D-02 , v+ - v- = 1.6454D-03 rms-error non spherical contribution for atom 5 :v+ + v- = 1.3010D-01 , v+ - v- = 7.1553D-04 rms-error for atom 6 :v+ + v- = 2.6244D-01 , v+ - v- = 1.8930D-03 rms-error non spherical contribution for atom 6 :v+ + v- = 3.5912D-02 , v+ - v- = 4.3561D-05 ------------------------------------------------------------------------------- ITERATION 10 average rms-error : v+ + v- = 2.1679D-01 v+ - v- = 4.8928D-03 ------------------------------------------------------------------------------- mixing factor used : 1.00D-02 =============================================================================== ================================ TOTAL ENERGIES =============================== Total energies atom 1 ----------------------- single particle energies spin down core contribution : s = 0.00000000 valence contribution : s = 0.00743955 p = 0.00018219 d = 0.00004164 ns -0.00000159 single particle energies spin up core contribution : s = 0.00000000 valence contribution : s = 0.00749861 p = 0.00020920 d = 0.00004716 ns -0.00000229 -------------------------------------------------------------------- total contribution of the single particle energies : 0.01541449 band energy per atom : 0.0154144884 coulomb contribution : 0 0.00016113 1 -0.00000287 2 -0.00000083 3 -0.00000009 4 -0.00000023 -------------------------------------------------------------------- tot. coulomb contribution : 0.00015712 ex.-cor. contribution : 0 -0.00026848 1 -0.00009072 2 -0.00000323 3 0.00000084 4 0.00000035 -------------------------------------------------------------------- tot. ex.-cor. contribution : -0.00036124 eff. pot. contribution : -0.00213330 total double counting contribution : -0.00233742 Total contribution of atom 1 = 0.01307707 ---------------------------------------------------------------------- Total energies atom 2 ----------------------- single particle energies spin down core contribution : s = 0.00000000 valence contribution : s = 0.02705475 p = 0.01286588 d = 0.00530953 ns 0.00006314 single particle energies spin up core contribution : s = 0.00000000 valence contribution : s = 0.02823345 p = 0.01442542 d = 0.00684510 ns -0.00007711 -------------------------------------------------------------------- total contribution of the single particle energies : 0.09472017 band energy per atom : 0.0947201655 coulomb contribution : 0 0.00284272 1 -0.00547655 2 -0.00060747 3 0.00006792 4 0.00000404 -------------------------------------------------------------------- tot. coulomb contribution : -0.00316933 ex.-cor. contribution : 0 -0.05211680 1 -0.01710077 2 -0.00103924 3 0.00014338 4 0.00000724 -------------------------------------------------------------------- tot. ex.-cor. contribution : -0.07010620 eff. pot. contribution : -0.10917469 total double counting contribution : -0.18245023 Total contribution of atom 2 = -0.08773006 ---------------------------------------------------------------------- Total energies atom 3 ----------------------- single particle energies spin down core contribution : s = -578.10568051 p = -161.30031638 valence contribution : s = 0.07563759 p = 0.08672940 d = 0.86730907 ns -0.00179234 single particle energies spin up core contribution : s = -578.29519528 p = -161.80145437 valence contribution : s = 0.06569702 p = 0.07878901 d = 1.60859933 ns -0.00076603 -------------------------------------------------------------------- total contribution of the single particle energies : -1476.72244350 band energy per atom : 2.7802030499 coulomb contribution : 0 1076.43074744 1 0.00306032 2 -0.00049267 3 -0.00010626 4 0.00038437 -------------------------------------------------------------------- tot. coulomb contribution : 1076.43359320 ex.-cor. contribution : 0 -107.65843033 1 -0.00941248 2 -0.00254112 3 -0.00039596 4 0.00418369 -------------------------------------------------------------------- tot. ex.-cor. contribution : -107.66659620 eff. pot. contribution : -2032.94910125 total double counting contribution : -1064.18210425 Total contribution of atom 3 = -2540.90454775 ---------------------------------------------------------------------- Total energies atom 4 ----------------------- single particle energies spin down core contribution : s = -578.10568051 p = -161.30031638 valence contribution : s = 0.07563759 p = 0.08672940 d = 0.86730907 ns -0.00179234 single particle energies spin up core contribution : s = -578.29519528 p = -161.80145437 valence contribution : s = 0.06569702 p = 0.07878901 d = 1.60859933 ns -0.00076603 -------------------------------------------------------------------- total contribution of the single particle energies : -1476.72244350 band energy per atom : 2.7802030499 coulomb contribution : 0 1076.43074744 1 0.00306032 2 -0.00049267 3 -0.00010626 4 0.00038437 -------------------------------------------------------------------- tot. coulomb contribution : 1076.43359320 ex.-cor. contribution : 0 -107.65843033 1 -0.00941248 2 -0.00254112 3 -0.00039596 4 0.00418369 -------------------------------------------------------------------- tot. ex.-cor. contribution : -107.66659620 eff. pot. contribution : -2032.94910125 total double counting contribution : -1064.18210425 Total contribution of atom 4 = -2540.90454775 ---------------------------------------------------------------------- Total energies atom 5 ----------------------- single particle energies spin down core contribution : s = 0.00000000 valence contribution : s = 0.02705475 p = 0.01286588 d = 0.00530953 ns 0.00006314 single particle energies spin up core contribution : s = 0.00000000 valence contribution : s = 0.02823345 p = 0.01442542 d = 0.00684510 ns -0.00007711 -------------------------------------------------------------------- total contribution of the single particle energies : 0.09472017 band energy per atom : 0.0947201655 coulomb contribution : 0 0.00284272 1 -0.00547655 2 -0.00060747 3 0.00006792 4 0.00000404 -------------------------------------------------------------------- tot. coulomb contribution : -0.00316933 ex.-cor. contribution : 0 -0.05211680 1 -0.01710077 2 -0.00103924 3 0.00014338 4 0.00000724 -------------------------------------------------------------------- tot. ex.-cor. contribution : -0.07010620 eff. pot. contribution : -0.10917469 total double counting contribution : -0.18245023 Total contribution of atom 5 = -0.08773006 ---------------------------------------------------------------------- Total energies atom 6 ----------------------- single particle energies spin down core contribution : s = 0.00000000 valence contribution : s = 0.00743955 p = 0.00018219 d = 0.00004164 ns -0.00000159 single particle energies spin up core contribution : s = 0.00000000 valence contribution : s = 0.00749861 p = 0.00020920 d = 0.00004716 ns -0.00000229 -------------------------------------------------------------------- total contribution of the single particle energies : 0.01541449 band energy per atom : 0.0154144884 coulomb contribution : 0 0.00016113 1 -0.00000287 2 -0.00000083 3 -0.00000009 4 -0.00000023 -------------------------------------------------------------------- tot. coulomb contribution : 0.00015712 ex.-cor. contribution : 0 -0.00026848 1 -0.00009072 2 -0.00000323 3 0.00000084 4 0.00000035 -------------------------------------------------------------------- tot. ex.-cor. contribution : -0.00036124 eff. pot. contribution : -0.00213330 total double counting contribution : -0.00233742 Total contribution of atom 6 = 0.01307707 ---------------------------------------------------------------------- sum of band energies : 5.7806754076 ---------------------------------------------------------------------- ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TOTAL ENERGY in ryd. : -5081.95840149 eV : -69144.10961893 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PK!L  =masci_tools/tests/files/kkr/kkr_run_slab_soc_mag/output.2.txt# serial: kkrjm_v2.2-22-g4f8f5ff_openmp_20171208132839 nth = 10 atom: 1 NSRA: 2 energy: 1 (-0.600000000000000,2.511614065458324E-002) nested omp? F energy: 38 (0.470509644904014,0.222855097749120) energy: 16 (-0.288681288140083,0.222855097749120) energy: 42 (0.483916458291875,0.111427548874560) energy: 34 (0.325204263921634,0.222855097749120) energy: 26 (0.139803017837827,0.222855097749120) energy: 6 (-0.583580820723562,0.222855097749120) energy: 11 (-0.475209100946888,0.222855097749120) energy: 30 (0.261720831006042,0.222855097749120) energy: 21 (-6.672834407012879E-002,0.222855097749120) energy: 39 (0.483916458291875,0.206936876481326) energy: 17 (-0.245542659291059,0.222855097749120) energy: 35 (0.330633726897388,0.222855097749120) energy: 12 (-0.442994020141237,0.222855097749120) energy: 31 (0.283599036809650,0.222855097749120) energy: 7 (-0.569669204802844,0.222855097749120) energy: 43 (0.483916458291875,7.959110633897150E-002) energy: 27 (0.174902662433111,0.222855097749120) energy: 22 (-2.254869841706614E-002,0.222855097749120) energy: 2 (-0.600000000000000,0.111427548874560) energy: 40 (0.483916458291875,0.175100433945737) energy: 18 (-0.201363013637997,0.222855097749120) energy: 36 (0.349711008848936,0.222855097749120) energy: 8 (-0.551690394517775,0.222855097749120) energy: 3 (-0.600000000000000,0.197738957094537) energy: 13 (-0.407894375545953,0.222855097749120) energy: 44 (0.483916458291875,4.775466380338290E-002) energy: 32 (0.301577847094719,0.222855097749120) energy: 28 (0.207117743238763,0.222855097749120) energy: 23 (2.058993043195720E-002,0.222855097749120) energy: 41 (0.483916458291875,0.143263991410149) energy: 19 (-0.156554844425738,0.222855097749120) energy: 37 (0.410773912141526,0.222855097749120) energy: 9 (-0.529812188714167,0.222855097749120) energy: 4 (-0.598725084605514,0.222855097749120) energy: 14 (-0.370237881809517,0.222855097749120) energy: 33 (0.315489463015437,0.222855097749120) energy: 45 (0.483916458291875,1.591822126779430E-002) energy: 29 (0.236147478957627,0.222855097749120) energy: 24 (6.228476897936192E-002,0.222855097749120) energy: 20 (-0.111536513282388,0.222855097749120) energy: 10 (-0.504238836665753,0.222855097749120) energy: 5 (-0.593295621629759,0.222855097749120) energy: 15 (-0.330376126687487,0.222855097749120) energy: 25 (0.102146524101392,0.222855097749120) nth = 10 atom: 2 NSRA: 2 energy: 1 (-0.600000000000000,2.511614065458324E-002) nested omp? F energy: 16 (-0.288681288140083,0.222855097749120) energy: 21 (-6.672834407012879E-002,0.222855097749120) energy: 11 (-0.475209100946888,0.222855097749120) energy: 26 (0.139803017837827,0.222855097749120) energy: 30 (0.261720831006042,0.222855097749120) energy: 42 (0.483916458291875,0.111427548874560) energy: 6 (-0.583580820723562,0.222855097749120) energy: 38 (0.470509644904014,0.222855097749120) energy: 34 (0.325204263921634,0.222855097749120) energy: 17 (-0.245542659291059,0.222855097749120) energy: 39 (0.483916458291875,0.206936876481326) energy: 12 (-0.442994020141237,0.222855097749120) energy: 43 (0.483916458291875,7.959110633897150E-002) energy: 27 (0.174902662433111,0.222855097749120) energy: 31 (0.283599036809650,0.222855097749120) energy: 7 (-0.569669204802844,0.222855097749120) energy: 35 (0.330633726897388,0.222855097749120) energy: 22 (-2.254869841706614E-002,0.222855097749120) energy: 2 (-0.600000000000000,0.111427548874560) energy: 18 (-0.201363013637997,0.222855097749120) energy: 40 (0.483916458291875,0.175100433945737) energy: 8 (-0.551690394517775,0.222855097749120) energy: 36 (0.349711008848936,0.222855097749120) energy: 13 (-0.407894375545953,0.222855097749120) energy: 32 (0.301577847094719,0.222855097749120) energy: 44 (0.483916458291875,4.775466380338290E-002) energy: 28 (0.207117743238763,0.222855097749120) energy: 3 (-0.600000000000000,0.197738957094537) energy: 23 (2.058993043195720E-002,0.222855097749120) energy: 41 (0.483916458291875,0.143263991410149) energy: 19 (-0.156554844425738,0.222855097749120) energy: 37 (0.410773912141526,0.222855097749120) energy: 14 (-0.370237881809517,0.222855097749120) energy: 9 (-0.529812188714167,0.222855097749120) energy: 33 (0.315489463015437,0.222855097749120) energy: 45 (0.483916458291875,1.591822126779430E-002) energy: 29 (0.236147478957627,0.222855097749120) energy: 4 (-0.598725084605514,0.222855097749120) energy: 24 (6.228476897936192E-002,0.222855097749120) energy: 20 (-0.111536513282388,0.222855097749120) energy: 15 (-0.330376126687487,0.222855097749120) energy: 10 (-0.504238836665753,0.222855097749120) energy: 5 (-0.593295621629759,0.222855097749120) energy: 25 (0.102146524101392,0.222855097749120) nth = 10 atom: 3 NSRA: 2 energy: 1 (-0.600000000000000,2.511614065458324E-002) nested omp? F energy: 21 (-6.672834407012879E-002,0.222855097749120) energy: 6 (-0.583580820723562,0.222855097749120) energy: 16 (-0.288681288140083,0.222855097749120) energy: 38 (0.470509644904014,0.222855097749120) energy: 34 (0.325204263921634,0.222855097749120) energy: 11 (-0.475209100946888,0.222855097749120) energy: 26 (0.139803017837827,0.222855097749120) energy: 30 (0.261720831006042,0.222855097749120) energy: 42 (0.483916458291875,0.111427548874560) energy: 39 (0.483916458291875,0.206936876481326) energy: 17 (-0.245542659291059,0.222855097749120) energy: 35 (0.330633726897388,0.222855097749120) energy: 7 (-0.569669204802844,0.222855097749120) energy: 31 (0.283599036809650,0.222855097749120) energy: 12 (-0.442994020141237,0.222855097749120) energy: 27 (0.174902662433111,0.222855097749120) energy: 43 (0.483916458291875,7.959110633897150E-002) energy: 22 (-2.254869841706614E-002,0.222855097749120) energy: 2 (-0.600000000000000,0.111427548874560) energy: 40 (0.483916458291875,0.175100433945737) energy: 18 (-0.201363013637997,0.222855097749120) energy: 36 (0.349711008848936,0.222855097749120) energy: 8 (-0.551690394517775,0.222855097749120) energy: 44 (0.483916458291875,4.775466380338290E-002) energy: 32 (0.301577847094719,0.222855097749120) energy: 13 (-0.407894375545953,0.222855097749120) energy: 28 (0.207117743238763,0.222855097749120) energy: 23 (2.058993043195720E-002,0.222855097749120) energy: 3 (-0.600000000000000,0.197738957094537) energy: 41 (0.483916458291875,0.143263991410149) energy: 19 (-0.156554844425738,0.222855097749120) energy: 37 (0.410773912141526,0.222855097749120) energy: 9 (-0.529812188714167,0.222855097749120) energy: 45 (0.483916458291875,1.591822126779430E-002) energy: 33 (0.315489463015437,0.222855097749120) energy: 14 (-0.370237881809517,0.222855097749120) energy: 29 (0.236147478957627,0.222855097749120) energy: 24 (6.228476897936192E-002,0.222855097749120) energy: 4 (-0.598725084605514,0.222855097749120) energy: 20 (-0.111536513282388,0.222855097749120) energy: 10 (-0.504238836665753,0.222855097749120) energy: 15 (-0.330376126687487,0.222855097749120) energy: 25 (0.102146524101392,0.222855097749120) energy: 5 (-0.593295621629759,0.222855097749120) nth = 10 atom: 4 NSRA: 2 energy: 1 (-0.600000000000000,2.511614065458324E-002) nested omp? F energy: 6 (-0.583580820723562,0.222855097749120) energy: 34 (0.325204263921634,0.222855097749120) energy: 38 (0.470509644904014,0.222855097749120) energy: 16 (-0.288681288140083,0.222855097749120) energy: 21 (-6.672834407012879E-002,0.222855097749120) energy: 26 (0.139803017837827,0.222855097749120) energy: 11 (-0.475209100946888,0.222855097749120) energy: 30 (0.261720831006042,0.222855097749120) energy: 42 (0.483916458291875,0.111427548874560) energy: 39 (0.483916458291875,0.206936876481326) energy: 17 (-0.245542659291059,0.222855097749120) energy: 35 (0.330633726897388,0.222855097749120) energy: 7 (-0.569669204802844,0.222855097749120) energy: 2 (-0.600000000000000,0.111427548874560) energy: 31 (0.283599036809650,0.222855097749120) energy: 12 (-0.442994020141237,0.222855097749120) energy: 43 (0.483916458291875,7.959110633897150E-002) energy: 27 (0.174902662433111,0.222855097749120) energy: 22 (-2.254869841706614E-002,0.222855097749120) energy: 40 (0.483916458291875,0.175100433945737) energy: 18 (-0.201363013637997,0.222855097749120) energy: 36 (0.349711008848936,0.222855097749120) energy: 8 (-0.551690394517775,0.222855097749120) energy: 3 (-0.600000000000000,0.197738957094537) energy: 32 (0.301577847094719,0.222855097749120) energy: 13 (-0.407894375545953,0.222855097749120) energy: 44 (0.483916458291875,4.775466380338290E-002) energy: 28 (0.207117743238763,0.222855097749120) energy: 23 (2.058993043195720E-002,0.222855097749120) energy: 41 (0.483916458291875,0.143263991410149) energy: 19 (-0.156554844425738,0.222855097749120) energy: 37 (0.410773912141526,0.222855097749120) energy: 9 (-0.529812188714167,0.222855097749120) energy: 4 (-0.598725084605514,0.222855097749120) energy: 14 (-0.370237881809517,0.222855097749120) energy: 45 (0.483916458291875,1.591822126779430E-002) energy: 33 (0.315489463015437,0.222855097749120) energy: 29 (0.236147478957627,0.222855097749120) energy: 24 (6.228476897936192E-002,0.222855097749120) energy: 20 (-0.111536513282388,0.222855097749120) energy: 10 (-0.504238836665753,0.222855097749120) energy: 5 (-0.593295621629759,0.222855097749120) energy: 15 (-0.330376126687487,0.222855097749120) energy: 25 (0.102146524101392,0.222855097749120) nth = 10 atom: 5 NSRA: 2 energy: 1 (-0.600000000000000,2.511614065458324E-002) nested omp? F energy: 21 (-6.672834407012879E-002,0.222855097749120) energy: 11 (-0.475209100946888,0.222855097749120) energy: 38 (0.470509644904014,0.222855097749120) energy: 6 (-0.583580820723562,0.222855097749120) energy: 16 (-0.288681288140083,0.222855097749120) energy: 34 (0.325204263921634,0.222855097749120) energy: 42 (0.483916458291875,0.111427548874560) energy: 30 (0.261720831006042,0.222855097749120) energy: 26 (0.139803017837827,0.222855097749120) energy: 17 (-0.245542659291059,0.222855097749120) energy: 39 (0.483916458291875,0.206936876481326) energy: 7 (-0.569669204802844,0.222855097749120) energy: 12 (-0.442994020141237,0.222855097749120) energy: 35 (0.330633726897388,0.222855097749120) energy: 31 (0.283599036809650,0.222855097749120) energy: 43 (0.483916458291875,7.959110633897150E-002) energy: 27 (0.174902662433111,0.222855097749120) energy: 22 (-2.254869841706614E-002,0.222855097749120) energy: 2 (-0.600000000000000,0.111427548874560) energy: 40 (0.483916458291875,0.175100433945737) energy: 18 (-0.201363013637997,0.222855097749120) energy: 13 (-0.407894375545953,0.222855097749120) energy: 32 (0.301577847094719,0.222855097749120) energy: 8 (-0.551690394517775,0.222855097749120) energy: 36 (0.349711008848936,0.222855097749120) energy: 44 (0.483916458291875,4.775466380338290E-002) energy: 23 (2.058993043195720E-002,0.222855097749120) energy: 28 (0.207117743238763,0.222855097749120) energy: 3 (-0.600000000000000,0.197738957094537) energy: 41 (0.483916458291875,0.143263991410149) energy: 19 (-0.156554844425738,0.222855097749120) energy: 14 (-0.370237881809517,0.222855097749120) energy: 33 (0.315489463015437,0.222855097749120) energy: 37 (0.410773912141526,0.222855097749120) energy: 9 (-0.529812188714167,0.222855097749120) energy: 45 (0.483916458291875,1.591822126779430E-002) energy: 29 (0.236147478957627,0.222855097749120) energy: 4 (-0.598725084605514,0.222855097749120) energy: 24 (6.228476897936192E-002,0.222855097749120) energy: 15 (-0.330376126687487,0.222855097749120) energy: 10 (-0.504238836665753,0.222855097749120) energy: 20 (-0.111536513282388,0.222855097749120) energy: 5 (-0.593295621629759,0.222855097749120) energy: 25 (0.102146524101392,0.222855097749120) nth = 10 atom: 6 NSRA: 2 energy: 1 (-0.600000000000000,2.511614065458324E-002) nested omp? F energy: 21 (-6.672834407012879E-002,0.222855097749120) energy: 6 (-0.583580820723562,0.222855097749120) energy: 38 (0.470509644904014,0.222855097749120) energy: 11 (-0.475209100946888,0.222855097749120) energy: 34 (0.325204263921634,0.222855097749120) energy: 16 (-0.288681288140083,0.222855097749120) energy: 42 (0.483916458291875,0.111427548874560) energy: 26 (0.139803017837827,0.222855097749120) energy: 30 (0.261720831006042,0.222855097749120) energy: 12 (-0.442994020141237,0.222855097749120) energy: 43 (0.483916458291875,7.959110633897150E-002) energy: 31 (0.283599036809650,0.222855097749120) energy: 39 (0.483916458291875,0.206936876481326) energy: 27 (0.174902662433111,0.222855097749120) energy: 22 (-2.254869841706614E-002,0.222855097749120) energy: 35 (0.330633726897388,0.222855097749120) energy: 7 (-0.569669204802844,0.222855097749120) energy: 17 (-0.245542659291059,0.222855097749120) energy: 2 (-0.600000000000000,0.111427548874560) energy: 40 (0.483916458291875,0.175100433945737) energy: 36 (0.349711008848936,0.222855097749120) energy: 8 (-0.551690394517775,0.222855097749120) energy: 32 (0.301577847094719,0.222855097749120) energy: 44 (0.483916458291875,4.775466380338290E-002) energy: 13 (-0.407894375545953,0.222855097749120) energy: 28 (0.207117743238763,0.222855097749120) energy: 23 (2.058993043195720E-002,0.222855097749120) energy: 3 (-0.600000000000000,0.197738957094537) energy: 18 (-0.201363013637997,0.222855097749120) energy: 41 (0.483916458291875,0.143263991410149) energy: 37 (0.410773912141526,0.222855097749120) energy: 9 (-0.529812188714167,0.222855097749120) energy: 19 (-0.156554844425738,0.222855097749120) energy: 33 (0.315489463015437,0.222855097749120) energy: 4 (-0.598725084605514,0.222855097749120) energy: 14 (-0.370237881809517,0.222855097749120) energy: 45 (0.483916458291875,1.591822126779430E-002) energy: 29 (0.236147478957627,0.222855097749120) energy: 24 (6.228476897936192E-002,0.222855097749120) energy: 10 (-0.504238836665753,0.222855097749120) energy: 20 (-0.111536513282388,0.222855097749120) energy: 5 (-0.593295621629759,0.222855097749120) energy: 25 (0.102146524101392,0.222855097749120) energy: 15 (-0.330376126687487,0.222855097749120) TBREF: GREF for energy: 1 -0.60000000 0.02511614 TBREF: GREF for energy: 2 -0.60000000 0.11142755 TBREF: GREF for energy: 3 -0.60000000 0.19773896 TBREF: GREF for energy: 4 -0.59872508 0.22285510 TBREF: GREF for energy: 5 -0.59329562 0.22285510 TBREF: GREF for energy: 6 -0.58358082 0.22285510 TBREF: GREF for energy: 7 -0.56966920 0.22285510 TBREF: GREF for energy: 8 -0.55169039 0.22285510 TBREF: GREF for energy: 9 -0.52981219 0.22285510 TBREF: GREF for energy: 10 -0.50423884 0.22285510 TBREF: GREF for energy: 11 -0.47520910 0.22285510 TBREF: GREF for energy: 12 -0.44299402 0.22285510 TBREF: GREF for energy: 13 -0.40789438 0.22285510 TBREF: GREF for energy: 14 -0.37023788 0.22285510 TBREF: GREF for energy: 15 -0.33037613 0.22285510 TBREF: GREF for energy: 16 -0.28868129 0.22285510 TBREF: GREF for energy: 17 -0.24554266 0.22285510 TBREF: GREF for energy: 18 -0.20136301 0.22285510 TBREF: GREF for energy: 19 -0.15655484 0.22285510 TBREF: GREF for energy: 20 -0.11153651 0.22285510 TBREF: GREF for energy: 21 -0.06672834 0.22285510 TBREF: GREF for energy: 22 -0.02254870 0.22285510 TBREF: GREF for energy: 23 0.02058993 0.22285510 TBREF: GREF for energy: 24 0.06228477 0.22285510 TBREF: GREF for energy: 25 0.10214652 0.22285510 TBREF: GREF for energy: 26 0.13980302 0.22285510 TBREF: GREF for energy: 27 0.17490266 0.22285510 TBREF: GREF for energy: 28 0.20711774 0.22285510 TBREF: GREF for energy: 29 0.23614748 0.22285510 TBREF: GREF for energy: 30 0.26172083 0.22285510 TBREF: GREF for energy: 31 0.28359904 0.22285510 TBREF: GREF for energy: 32 0.30157785 0.22285510 TBREF: GREF for energy: 33 0.31548946 0.22285510 TBREF: GREF for energy: 34 0.32520426 0.22285510 TBREF: GREF for energy: 35 0.33063373 0.22285510 TBREF: GREF for energy: 36 0.34971101 0.22285510 TBREF: GREF for energy: 37 0.41077391 0.22285510 TBREF: GREF for energy: 38 0.47050964 0.22285510 TBREF: GREF for energy: 39 0.48391646 0.20693688 TBREF: GREF for energy: 40 0.48391646 0.17510043 TBREF: GREF for energy: 41 0.48391646 0.14326399 TBREF: GREF for energy: 42 0.48391646 0.11142755 TBREF: GREF for energy: 43 0.48391646 0.07959111 TBREF: GREF for energy: 44 0.48391646 0.04775466 TBREF: GREF for energy: 45 0.48391646 0.01591822 =============================================================================== < KKR1a finished > =============================================================================== =============================================================================== Inversion algorithm used : BANDED MATRIX (slab) =============================================================================== ************ IE = 1 ENERGY = -0.600000 0.025116 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 2 ENERGY = -0.600000 0.111428 KMESH = 3 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 3 ENERGY = -0.600000 0.197739 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 4 ENERGY = -0.598725 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 5 ENERGY = -0.593296 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 6 ENERGY = -0.583581 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 7 ENERGY = -0.569669 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 8 ENERGY = -0.551690 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 9 ENERGY = -0.529812 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 10 ENERGY = -0.504239 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 11 ENERGY = -0.475209 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 12 ENERGY = -0.442994 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 13 ENERGY = -0.407894 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 14 ENERGY = -0.370238 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 15 ENERGY = -0.330376 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 16 ENERGY = -0.288681 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 17 ENERGY = -0.245543 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 18 ENERGY = -0.201363 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 19 ENERGY = -0.156555 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 20 ENERGY = -0.111537 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 21 ENERGY = -0.066728 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 22 ENERGY = -0.022549 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 23 ENERGY = 0.020590 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 24 ENERGY = 0.062285 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 25 ENERGY = 0.102147 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 26 ENERGY = 0.139803 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 27 ENERGY = 0.174903 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 28 ENERGY = 0.207118 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 29 ENERGY = 0.236147 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 30 ENERGY = 0.261721 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 31 ENERGY = 0.283599 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 32 ENERGY = 0.301578 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 33 ENERGY = 0.315489 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 34 ENERGY = 0.325204 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 35 ENERGY = 0.330634 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 36 ENERGY = 0.349711 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 37 ENERGY = 0.410774 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 38 ENERGY = 0.470510 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 39 ENERGY = 0.483916 0.206937 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 40 ENERGY = 0.483916 0.175100 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 41 ENERGY = 0.483916 0.143264 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 42 ENERGY = 0.483916 0.111428 KMESH = 3 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 43 ENERGY = 0.483916 0.079591 KMESH = 3 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 44 ENERGY = 0.483916 0.047755 KMESH = 2 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 45 ENERGY = 0.483916 0.015918 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||||||||||||||||||||||||||||||||||||||||| =============================================================================== < KKR1b finished > =============================================================================== nth = 10 atom: 1 energy: 11 (-0.475209100946888,0.222855097749120) energy: 30 (0.261720831006042,0.222855097749120) energy: 42 (0.483916458291875,0.111427548874560) energy: 21 (-6.672834407012879E-002,0.222855097749120) energy: 26 (0.139803017837827,0.222855097749120) energy: 1 (-0.600000000000000,2.511614065458324E-002) energy: 16 (-0.288681288140083,0.222855097749120) energy: 34 (0.325204263921634,0.222855097749120) energy: 6 (-0.583580820723562,0.222855097749120) energy: 38 (0.470509644904014,0.222855097749120) energy: 17 (-0.245542659291059,0.222855097749120) energy: 39 (0.483916458291875,0.206936876481326) energy: 2 (-0.600000000000000,0.111427548874560) energy: 35 (0.330633726897388,0.222855097749120) energy: 7 (-0.569669204802844,0.222855097749120) energy: 31 (0.283599036809650,0.222855097749120) energy: 43 (0.483916458291875,7.959110633897150E-002) energy: 22 (-2.254869841706614E-002,0.222855097749120) energy: 12 (-0.442994020141237,0.222855097749120) energy: 27 (0.174902662433111,0.222855097749120) energy: 40 (0.483916458291875,0.175100433945737) energy: 18 (-0.201363013637997,0.222855097749120) energy: 36 (0.349711008848936,0.222855097749120) energy: 8 (-0.551690394517775,0.222855097749120) energy: 3 (-0.600000000000000,0.197738957094537) energy: 32 (0.301577847094719,0.222855097749120) energy: 44 (0.483916458291875,4.775466380338290E-002) energy: 23 (2.058993043195720E-002,0.222855097749120) energy: 28 (0.207117743238763,0.222855097749120) energy: 13 (-0.407894375545953,0.222855097749120) energy: 19 (-0.156554844425738,0.222855097749120) energy: 41 (0.483916458291875,0.143263991410149) energy: 4 (-0.598725084605514,0.222855097749120) energy: 37 (0.410773912141526,0.222855097749120) energy: 9 (-0.529812188714167,0.222855097749120) energy: 33 (0.315489463015437,0.222855097749120) energy: 45 (0.483916458291875,1.591822126779430E-002) energy: 24 (6.228476897936192E-002,0.222855097749120) energy: 29 (0.236147478957627,0.222855097749120) energy: 14 (-0.370237881809517,0.222855097749120) energy: 20 (-0.111536513282388,0.222855097749120) energy: 5 (-0.593295621629759,0.222855097749120) energy: 10 (-0.504238836665753,0.222855097749120) energy: 25 (0.102146524101392,0.222855097749120) energy: 15 (-0.330376126687487,0.222855097749120) moment 0 -1.535160787289433E-020 -3.735003200299496E-020 3.578959300881701E-004 0.000000000000000E+000 0.000000000000000E+000 nth = 10 atom: 2 energy: 34 (0.325204263921634,0.222855097749120) energy: 6 (-0.583580820723562,0.222855097749120) energy: 16 (-0.288681288140083,0.222855097749120) energy: 38 (0.470509644904014,0.222855097749120) energy: 1 (-0.600000000000000,2.511614065458324E-002) energy: 42 (0.483916458291875,0.111427548874560) energy: 30 (0.261720831006042,0.222855097749120) energy: 21 (-6.672834407012879E-002,0.222855097749120) energy: 26 (0.139803017837827,0.222855097749120) energy: 11 (-0.475209100946888,0.222855097749120) energy: 17 (-0.245542659291059,0.222855097749120) energy: 7 (-0.569669204802844,0.222855097749120) energy: 39 (0.483916458291875,0.206936876481326) energy: 35 (0.330633726897388,0.222855097749120) energy: 43 (0.483916458291875,7.959110633897150E-002) energy: 31 (0.283599036809650,0.222855097749120) energy: 12 (-0.442994020141237,0.222855097749120) energy: 27 (0.174902662433111,0.222855097749120) energy: 22 (-2.254869841706614E-002,0.222855097749120) energy: 2 (-0.600000000000000,0.111427548874560) energy: 44 (0.483916458291875,4.775466380338290E-002) energy: 18 (-0.201363013637997,0.222855097749120) energy: 32 (0.301577847094719,0.222855097749120) energy: 40 (0.483916458291875,0.175100433945737) energy: 8 (-0.551690394517775,0.222855097749120) energy: 36 (0.349711008848936,0.222855097749120) energy: 28 (0.207117743238763,0.222855097749120) energy: 13 (-0.407894375545953,0.222855097749120) energy: 23 (2.058993043195720E-002,0.222855097749120) energy: 3 (-0.600000000000000,0.197738957094537) energy: 9 (-0.529812188714167,0.222855097749120) energy: 41 (0.483916458291875,0.143263991410149) energy: 19 (-0.156554844425738,0.222855097749120) energy: 33 (0.315489463015437,0.222855097749120) energy: 37 (0.410773912141526,0.222855097749120) energy: 45 (0.483916458291875,1.591822126779430E-002) energy: 29 (0.236147478957627,0.222855097749120) energy: 14 (-0.370237881809517,0.222855097749120) energy: 24 (6.228476897936192E-002,0.222855097749120) energy: 4 (-0.598725084605514,0.222855097749120) energy: 20 (-0.111536513282388,0.222855097749120) energy: 10 (-0.504238836665753,0.222855097749120) energy: 25 (0.102146524101392,0.222855097749120) energy: 15 (-0.330376126687487,0.222855097749120) energy: 5 (-0.593295621629759,0.222855097749120) moment 0 -8.243060435160432E-019 1.484098872590276E-018 1.933063498754950E-002 0.000000000000000E+000 0.000000000000000E+000 nth = 10 atom: 3 energy: 30 (0.261720831006042,0.222855097749120) energy: 34 (0.325204263921634,0.222855097749120) energy: 42 (0.483916458291875,0.111427548874560) energy: 11 (-0.475209100946888,0.222855097749120) energy: 16 (-0.288681288140083,0.222855097749120) energy: 26 (0.139803017837827,0.222855097749120) energy: 6 (-0.583580820723562,0.222855097749120) energy: 38 (0.470509644904014,0.222855097749120) energy: 1 (-0.600000000000000,2.511614065458324E-002) energy: 21 (-6.672834407012879E-002,0.222855097749120) energy: 31 (0.283599036809650,0.222855097749120) energy: 43 (0.483916458291875,7.959110633897150E-002) energy: 27 (0.174902662433111,0.222855097749120) energy: 12 (-0.442994020141237,0.222855097749120) energy: 39 (0.483916458291875,0.206936876481326) energy: 22 (-2.254869841706614E-002,0.222855097749120) energy: 17 (-0.245542659291059,0.222855097749120) energy: 7 (-0.569669204802844,0.222855097749120) energy: 35 (0.330633726897388,0.222855097749120) energy: 2 (-0.600000000000000,0.111427548874560) energy: 32 (0.301577847094719,0.222855097749120) energy: 40 (0.483916458291875,0.175100433945737) energy: 44 (0.483916458291875,4.775466380338290E-002) energy: 28 (0.207117743238763,0.222855097749120) energy: 23 (2.058993043195720E-002,0.222855097749120) energy: 13 (-0.407894375545953,0.222855097749120) energy: 18 (-0.201363013637997,0.222855097749120) energy: 3 (-0.600000000000000,0.197738957094537) energy: 8 (-0.551690394517775,0.222855097749120) energy: 36 (0.349711008848936,0.222855097749120) energy: 33 (0.315489463015437,0.222855097749120) energy: 45 (0.483916458291875,1.591822126779430E-002) energy: 41 (0.483916458291875,0.143263991410149) energy: 29 (0.236147478957627,0.222855097749120) energy: 19 (-0.156554844425738,0.222855097749120) energy: 24 (6.228476897936192E-002,0.222855097749120) energy: 14 (-0.370237881809517,0.222855097749120) energy: 37 (0.410773912141526,0.222855097749120) energy: 4 (-0.598725084605514,0.222855097749120) energy: 9 (-0.529812188714167,0.222855097749120) energy: 20 (-0.111536513282388,0.222855097749120) energy: 15 (-0.330376126687487,0.222855097749120) energy: 25 (0.102146524101392,0.222855097749120) energy: 5 (-0.593295621629759,0.222855097749120) energy: 10 (-0.504238836665753,0.222855097749120) moment 0 8.355399330225500E-018 1.245022084325904E-017 2.04919061295798 0.000000000000000E+000 0.000000000000000E+000 nth = 10 atom: 4 energy: 1 (-0.600000000000000,2.511614065458324E-002) energy: 6 (-0.583580820723562,0.222855097749120) energy: 11 (-0.475209100946888,0.222855097749120) energy: 26 (0.139803017837827,0.222855097749120) energy: 34 (0.325204263921634,0.222855097749120) energy: 16 (-0.288681288140083,0.222855097749120) energy: 30 (0.261720831006042,0.222855097749120) energy: 38 (0.470509644904014,0.222855097749120) energy: 21 (-6.672834407012879E-002,0.222855097749120) energy: 42 (0.483916458291875,0.111427548874560) energy: 17 (-0.245542659291059,0.222855097749120) energy: 7 (-0.569669204802844,0.222855097749120) energy: 39 (0.483916458291875,0.206936876481326) energy: 43 (0.483916458291875,7.959110633897150E-002) energy: 2 (-0.600000000000000,0.111427548874560) energy: 27 (0.174902662433111,0.222855097749120) energy: 22 (-2.254869841706614E-002,0.222855097749120) energy: 35 (0.330633726897388,0.222855097749120) energy: 31 (0.283599036809650,0.222855097749120) energy: 12 (-0.442994020141237,0.222855097749120) energy: 44 (0.483916458291875,4.775466380338290E-002) energy: 18 (-0.201363013637997,0.222855097749120) energy: 40 (0.483916458291875,0.175100433945737) energy: 8 (-0.551690394517775,0.222855097749120) energy: 28 (0.207117743238763,0.222855097749120) energy: 3 (-0.600000000000000,0.197738957094537) energy: 23 (2.058993043195720E-002,0.222855097749120) energy: 32 (0.301577847094719,0.222855097749120) energy: 36 (0.349711008848936,0.222855097749120) energy: 13 (-0.407894375545953,0.222855097749120) energy: 45 (0.483916458291875,1.591822126779430E-002) energy: 19 (-0.156554844425738,0.222855097749120) energy: 41 (0.483916458291875,0.143263991410149) energy: 9 (-0.529812188714167,0.222855097749120) energy: 29 (0.236147478957627,0.222855097749120) energy: 4 (-0.598725084605514,0.222855097749120) energy: 24 (6.228476897936192E-002,0.222855097749120) energy: 33 (0.315489463015437,0.222855097749120) energy: 37 (0.410773912141526,0.222855097749120) energy: 14 (-0.370237881809517,0.222855097749120) energy: 20 (-0.111536513282388,0.222855097749120) energy: 10 (-0.504238836665753,0.222855097749120) energy: 25 (0.102146524101392,0.222855097749120) energy: 5 (-0.593295621629759,0.222855097749120) energy: 15 (-0.330376126687487,0.222855097749120) moment 0 -2.322633808667340E-018 -3.421093593704953E-017 2.04919061295800 0.000000000000000E+000 0.000000000000000E+000 nth = 10 atom: 5 energy: 34 (0.325204263921634,0.222855097749120) energy: 16 (-0.288681288140083,0.222855097749120) energy: 38 (0.470509644904014,0.222855097749120) energy: 6 (-0.583580820723562,0.222855097749120) energy: 1 (-0.600000000000000,2.511614065458324E-002) energy: 42 (0.483916458291875,0.111427548874560) energy: 30 (0.261720831006042,0.222855097749120) energy: 21 (-6.672834407012879E-002,0.222855097749120) energy: 11 (-0.475209100946888,0.222855097749120) energy: 26 (0.139803017837827,0.222855097749120) energy: 39 (0.483916458291875,0.206936876481326) energy: 7 (-0.569669204802844,0.222855097749120) energy: 35 (0.330633726897388,0.222855097749120) energy: 17 (-0.245542659291059,0.222855097749120) energy: 43 (0.483916458291875,7.959110633897150E-002) energy: 12 (-0.442994020141237,0.222855097749120) energy: 27 (0.174902662433111,0.222855097749120) energy: 31 (0.283599036809650,0.222855097749120) energy: 22 (-2.254869841706614E-002,0.222855097749120) energy: 2 (-0.600000000000000,0.111427548874560) energy: 40 (0.483916458291875,0.175100433945737) energy: 8 (-0.551690394517775,0.222855097749120) energy: 36 (0.349711008848936,0.222855097749120) energy: 18 (-0.201363013637997,0.222855097749120) energy: 44 (0.483916458291875,4.775466380338290E-002) energy: 28 (0.207117743238763,0.222855097749120) energy: 23 (2.058993043195720E-002,0.222855097749120) energy: 32 (0.301577847094719,0.222855097749120) energy: 13 (-0.407894375545953,0.222855097749120) energy: 3 (-0.600000000000000,0.197738957094537) energy: 41 (0.483916458291875,0.143263991410149) energy: 9 (-0.529812188714167,0.222855097749120) energy: 37 (0.410773912141526,0.222855097749120) energy: 45 (0.483916458291875,1.591822126779430E-002) energy: 19 (-0.156554844425738,0.222855097749120) energy: 29 (0.236147478957627,0.222855097749120) energy: 33 (0.315489463015437,0.222855097749120) energy: 24 (6.228476897936192E-002,0.222855097749120) energy: 14 (-0.370237881809517,0.222855097749120) energy: 4 (-0.598725084605514,0.222855097749120) energy: 10 (-0.504238836665753,0.222855097749120) energy: 25 (0.102146524101392,0.222855097749120) energy: 20 (-0.111536513282388,0.222855097749120) energy: 15 (-0.330376126687487,0.222855097749120) energy: 5 (-0.593295621629759,0.222855097749120) moment 0 1.932786015711661E-018 -3.427605380299626E-019 1.933063498754972E-002 0.000000000000000E+000 0.000000000000000E+000 nth = 10 atom: 6 energy: 42 (0.483916458291875,0.111427548874560) energy: 26 (0.139803017837827,0.222855097749120) energy: 11 (-0.475209100946888,0.222855097749120) energy: 30 (0.261720831006042,0.222855097749120) energy: 21 (-6.672834407012879E-002,0.222855097749120) energy: 34 (0.325204263921634,0.222855097749120) energy: 1 (-0.600000000000000,2.511614065458324E-002) energy: 6 (-0.583580820723562,0.222855097749120) energy: 38 (0.470509644904014,0.222855097749120) energy: 16 (-0.288681288140083,0.222855097749120) energy: 39 (0.483916458291875,0.206936876481326) energy: 7 (-0.569669204802844,0.222855097749120) energy: 2 (-0.600000000000000,0.111427548874560) energy: 17 (-0.245542659291059,0.222855097749120) energy: 31 (0.283599036809650,0.222855097749120) energy: 43 (0.483916458291875,7.959110633897150E-002) energy: 12 (-0.442994020141237,0.222855097749120) energy: 22 (-2.254869841706614E-002,0.222855097749120) energy: 27 (0.174902662433111,0.222855097749120) energy: 35 (0.330633726897388,0.222855097749120) energy: 40 (0.483916458291875,0.175100433945737) energy: 3 (-0.600000000000000,0.197738957094537) energy: 8 (-0.551690394517775,0.222855097749120) energy: 18 (-0.201363013637997,0.222855097749120) energy: 32 (0.301577847094719,0.222855097749120) energy: 44 (0.483916458291875,4.775466380338290E-002) energy: 13 (-0.407894375545953,0.222855097749120) energy: 28 (0.207117743238763,0.222855097749120) energy: 36 (0.349711008848936,0.222855097749120) energy: 23 (2.058993043195720E-002,0.222855097749120) energy: 41 (0.483916458291875,0.143263991410149) energy: 4 (-0.598725084605514,0.222855097749120) energy: 9 (-0.529812188714167,0.222855097749120) energy: 19 (-0.156554844425738,0.222855097749120) energy: 33 (0.315489463015437,0.222855097749120) energy: 45 (0.483916458291875,1.591822126779430E-002) energy: 37 (0.410773912141526,0.222855097749120) energy: 14 (-0.370237881809517,0.222855097749120) energy: 29 (0.236147478957627,0.222855097749120) energy: 24 (6.228476897936192E-002,0.222855097749120) energy: 5 (-0.593295621629759,0.222855097749120) energy: 10 (-0.504238836665753,0.222855097749120) energy: 20 (-0.111536513282388,0.222855097749120) energy: 15 (-0.330376126687487,0.222855097749120) energy: 25 (0.102146524101392,0.222855097749120) moment 0 1.175648081660080E-019 1.407689299763797E-019 3.578959300882811E-004 0.000000000000000E+000 0.000000000000000E+000 ############################################################################## l-decomposed valence charges and magnetic moments ############################################################################## ATOM Ne spin dn Ne spin up m_spin m_orb spin dn spin up ======================================================================== 1 s = 0.00104270 0.00127543 0.0002 0.0000 0.0000 0.0000 p = 0.00042101 0.00052749 0.0001 0.0000 0.0000 -0.0000 d = 0.00008199 0.00010215 0.0000 -0.0000 0.0000 -0.0000 ns -0.00000199 -0.00000347 -0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 0.00154371 0.00190160 0.0004 0.0000 0.0000 -0.0000 0.00344531 0.0004 ================================================================== 2 s = 0.04930287 0.05683536 0.0075 0.0000 0.0000 0.0000 p = 0.03322196 0.04018025 0.0070 -0.0001 -0.0001 -0.0000 d = 0.01374690 0.01885756 0.0051 -0.0001 -0.0001 0.0000 ns 0.00011786 -0.00015295 -0.0003 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 0.09638959 0.11572023 0.0193 -0.0002 -0.0002 0.0000 0.21210982 0.0192 ================================================================== 3 s = 0.29726211 0.29423591 -0.0030 0.0000 0.0000 0.0000 p = 0.24994787 0.25426735 0.0043 -0.0003 0.0023 -0.0026 d = 2.28339982 4.32957812 2.0462 0.0588 0.0927 -0.0339 ns -0.00517953 -0.00346049 0.0017 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 2.82543028 4.87462089 2.0492 0.0585 0.0951 -0.0365 7.70005116 2.1077 ================================================================== 4 s = 0.29726211 0.29423591 -0.0030 0.0000 0.0000 0.0000 p = 0.24994787 0.25426735 0.0043 -0.0003 0.0023 -0.0026 d = 2.28339982 4.32957812 2.0462 0.0588 0.0927 -0.0339 ns -0.00517953 -0.00346049 0.0017 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 2.82543028 4.87462089 2.0492 0.0585 0.0951 -0.0365 7.70005116 2.1077 ================================================================== 5 s = 0.04930287 0.05683536 0.0075 0.0000 0.0000 0.0000 p = 0.03322196 0.04018025 0.0070 -0.0001 -0.0001 -0.0000 d = 0.01374690 0.01885756 0.0051 -0.0001 -0.0001 0.0000 ns 0.00011786 -0.00015295 -0.0003 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 0.09638959 0.11572023 0.0193 -0.0002 -0.0002 0.0000 0.21210982 0.0192 ================================================================== 6 s = 0.00104270 0.00127543 0.0002 0.0000 0.0000 0.0000 p = 0.00042101 0.00052749 0.0001 0.0000 0.0000 -0.0000 d = 0.00008199 0.00010215 0.0000 -0.0000 0.0000 -0.0000 ns -0.00000199 -0.00000347 -0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 0.00154371 0.00190160 0.0004 0.0000 0.0000 -0.0000 0.00344531 0.0004 ############################################################################## Sum of valence charges of atoms (local summation) 15.8312125930910 ############################################################################## CORE STATES ############################################################################## nuclear charge 0.000000 core charge = 0.000000 nuclear charge 0.000000 core charge = 0.000000 nuclear charge 26.000000 core charge = 18.000000 nuclear charge 26.000000 core charge = 18.000000 nuclear charge 0.000000 core charge = 0.000000 nuclear charge 0.000000 core charge = 0.000000 ############################################################################## =============================================================================== < KKR1c finished > =============================================================================== ******************************************************************************* ****** ITERATION : 9 OUT OF 10 ****** ******************************************************************************* Atom 1 charge in wigner seitz cell = 0.003445 spin moment in wigner seitz cell = 0.000358 ============================================================================= Atom 2 charge in wigner seitz cell = 0.212110 spin moment in wigner seitz cell = 0.019331 ============================================================================= Atom 3 charge in wigner seitz cell = 25.700052 spin moment in wigner seitz cell = 2.049191 ============================================================================= Atom 4 charge in wigner seitz cell = 25.700052 spin moment in wigner seitz cell = 2.049191 ============================================================================= Atom 5 charge in wigner seitz cell = 0.212110 spin moment in wigner seitz cell = 0.019331 ============================================================================= Atom 6 charge in wigner seitz cell = 0.003445 spin moment in wigner seitz cell = 0.000358 +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ITERATION 9 charge neutrality in unit cell = -0.168785 TOTAL mag. moment in unit cell = 4.137758 old E Fermi 0.4839164583 Delta E_F = -0.29808465E-02 new E FERMI 0.4868973048 DOS(E_F) = 9.437221 +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ =============================================================================== INTERFACE MADELUNG POTENTIALS ATOM Delta_Q MONOPOLE DIPOLE --------------------------------------------- 1 0.003445 7.987130D-02 1.127268D-03 2 0.212110 -1.563082D-01 4.529265D-02 3 -0.299948 2.507941D-02 2.698641D-02 4 -0.299948 2.507941D-02 -2.698641D-02 5 0.212110 -1.563082D-01 -4.529265D-02 6 0.003445 7.987130D-02 -1.127268D-03 --------------------------------------------- =============================================================================== in espcb: 1 0 5 3 in espcb: 2 0 5 3 in espcb: 3 0 5 3 in espcb: 4 1 5 3 in espcb: 5 1 5 3 in espcb: 1 0 6 3 in espcb: 2 0 6 3 in espcb: 3 0 6 3 in espcb: 4 1 6 3 in espcb: 5 1 6 3 in espcb: 1 0 7 4 in espcb: 2 0 7 4 in espcb: 3 0 7 4 in espcb: 4 1 7 4 in espcb: 5 1 7 4 in espcb: 1 0 8 4 in espcb: 2 0 8 4 in espcb: 3 0 8 4 in espcb: 4 1 8 4 in espcb: 5 1 8 4 SPHERE : read LEBEDEV mesh Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Vacancies are ignored for VBC VOL INT. 54.244587223 VAV INT. -46.154642798 VMT ZERO 0.850861720 =============================================================================== MIXSTR 1.000000000000000E-002 rms-error for atom 1 :v+ + v- = 2.6303D-01 , v+ - v- = 2.3329D-03 rms-error non spherical contribution for atom 1 :v+ + v- = 3.6217D-02 , v+ - v- = 1.9944D-05 rms-error for atom 2 :v+ + v- = 5.2112D-02 , v+ - v- = 1.9900D-03 rms-error non spherical contribution for atom 2 :v+ + v- = 1.3118D-01 , v+ - v- = 7.7258D-04 rms-error for atom 3 :v+ + v- = 1.7765D-01 , v+ - v- = 8.0033D-03 rms-error non spherical contribution for atom 3 :v+ + v- = 1.4401D-01 , v+ - v- = 2.3756D-03 rms-error for atom 4 :v+ + v- = 1.7765D-01 , v+ - v- = 8.0033D-03 rms-error non spherical contribution for atom 4 :v+ + v- = 1.4401D-01 , v+ - v- = 2.3756D-03 rms-error for atom 5 :v+ + v- = 5.2112D-02 , v+ - v- = 1.9900D-03 rms-error non spherical contribution for atom 5 :v+ + v- = 1.3118D-01 , v+ - v- = 7.7258D-04 rms-error for atom 6 :v+ + v- = 2.6303D-01 , v+ - v- = 2.3329D-03 rms-error non spherical contribution for atom 6 :v+ + v- = 3.6217D-02 , v+ - v- = 1.9944D-05 ------------------------------------------------------------------------------- ITERATION 9 average rms-error : v+ + v- = 2.1811D-01 v+ - v- = 5.1542D-03 ------------------------------------------------------------------------------- mixing factor used : 1.00D-02 =============================================================================== ================================ TOTAL ENERGIES =============================== Total energies atom 1 ----------------------- single particle energies spin down core contribution : s = 0.00000000 valence contribution : s = 0.00725650 p = 0.00017299 d = 0.00004079 ns -0.00000159 single particle energies spin up core contribution : s = 0.00000000 valence contribution : s = 0.00733686 p = 0.00020734 d = 0.00004696 ns -0.00000227 -------------------------------------------------------------------- total contribution of the single particle energies : 0.01505758 band energy per atom : 0.0150575793 coulomb contribution : 0 0.00015567 1 -0.00000277 2 -0.00000080 3 -0.00000008 4 -0.00000023 -------------------------------------------------------------------- tot. coulomb contribution : 0.00015179 ex.-cor. contribution : 0 -0.00026132 1 -0.00008862 2 -0.00000311 3 0.00000082 4 0.00000035 -------------------------------------------------------------------- tot. ex.-cor. contribution : -0.00035189 eff. pot. contribution : -0.00207875 total double counting contribution : -0.00227885 Total contribution of atom 1 = 0.01277873 ---------------------------------------------------------------------- Total energies atom 2 ----------------------- single particle energies spin down core contribution : s = 0.00000000 valence contribution : s = 0.02639491 p = 0.01280944 d = 0.00537108 ns 0.00006438 single particle energies spin up core contribution : s = 0.00000000 valence contribution : s = 0.02786863 p = 0.01424863 d = 0.00675529 ns -0.00006930 -------------------------------------------------------------------- total contribution of the single particle energies : 0.09344305 band energy per atom : 0.0934430523 coulomb contribution : 0 0.00277651 1 -0.00538284 2 -0.00059784 3 0.00006757 4 0.00000445 -------------------------------------------------------------------- tot. coulomb contribution : -0.00313214 ex.-cor. contribution : 0 -0.05161641 1 -0.01700271 2 -0.00104253 3 0.00013942 4 0.00000246 -------------------------------------------------------------------- tot. ex.-cor. contribution : -0.06951977 eff. pot. contribution : -0.10861642 total double counting contribution : -0.18126833 Total contribution of atom 2 = -0.08782528 ---------------------------------------------------------------------- Total energies atom 3 ----------------------- single particle energies spin down core contribution : s = -578.14166411 p = -161.35798518 valence contribution : s = 0.07436515 p = 0.08626036 d = 0.87793444 ns -0.00171717 single particle energies spin up core contribution : s = -578.31815016 p = -161.82105404 valence contribution : s = 0.06495108 p = 0.07835620 d = 1.58676814 ns -0.00075684 -------------------------------------------------------------------- total contribution of the single particle energies : -1476.87269214 band energy per atom : 2.7661613484 coulomb contribution : 0 1076.54900095 1 0.00312790 2 -0.00042142 3 -0.00009099 4 0.00034730 -------------------------------------------------------------------- tot. coulomb contribution : 1076.55196374 ex.-cor. contribution : 0 -107.65685256 1 -0.00937778 2 -0.00258378 3 -0.00043707 4 0.00417945 -------------------------------------------------------------------- tot. ex.-cor. contribution : -107.66507173 eff. pot. contribution : -2032.91484626 total double counting contribution : -1064.02795425 Total contribution of atom 3 = -2540.90064639 ---------------------------------------------------------------------- Total energies atom 4 ----------------------- single particle energies spin down core contribution : s = -578.14166411 p = -161.35798518 valence contribution : s = 0.07436515 p = 0.08626036 d = 0.87793444 ns -0.00171717 single particle energies spin up core contribution : s = -578.31815016 p = -161.82105404 valence contribution : s = 0.06495108 p = 0.07835620 d = 1.58676814 ns -0.00075684 -------------------------------------------------------------------- total contribution of the single particle energies : -1476.87269214 band energy per atom : 2.7661613484 coulomb contribution : 0 1076.54900095 1 0.00312790 2 -0.00042142 3 -0.00009099 4 0.00034730 -------------------------------------------------------------------- tot. coulomb contribution : 1076.55196374 ex.-cor. contribution : 0 -107.65685256 1 -0.00937778 2 -0.00258378 3 -0.00043707 4 0.00417945 -------------------------------------------------------------------- tot. ex.-cor. contribution : -107.66507173 eff. pot. contribution : -2032.91484626 total double counting contribution : -1064.02795425 Total contribution of atom 4 = -2540.90064639 ---------------------------------------------------------------------- Total energies atom 5 ----------------------- single particle energies spin down core contribution : s = 0.00000000 valence contribution : s = 0.02639491 p = 0.01280944 d = 0.00537108 ns 0.00006438 single particle energies spin up core contribution : s = 0.00000000 valence contribution : s = 0.02786863 p = 0.01424863 d = 0.00675529 ns -0.00006930 -------------------------------------------------------------------- total contribution of the single particle energies : 0.09344305 band energy per atom : 0.0934430523 coulomb contribution : 0 0.00277651 1 -0.00538284 2 -0.00059784 3 0.00006757 4 0.00000445 -------------------------------------------------------------------- tot. coulomb contribution : -0.00313214 ex.-cor. contribution : 0 -0.05161641 1 -0.01700271 2 -0.00104253 3 0.00013942 4 0.00000246 -------------------------------------------------------------------- tot. ex.-cor. contribution : -0.06951977 eff. pot. contribution : -0.10861642 total double counting contribution : -0.18126833 Total contribution of atom 5 = -0.08782528 ---------------------------------------------------------------------- Total energies atom 6 ----------------------- single particle energies spin down core contribution : s = 0.00000000 valence contribution : s = 0.00725650 p = 0.00017299 d = 0.00004079 ns -0.00000159 single particle energies spin up core contribution : s = 0.00000000 valence contribution : s = 0.00733686 p = 0.00020734 d = 0.00004696 ns -0.00000227 -------------------------------------------------------------------- total contribution of the single particle energies : 0.01505758 band energy per atom : 0.0150575793 coulomb contribution : 0 0.00015567 1 -0.00000277 2 -0.00000080 3 -0.00000008 4 -0.00000023 -------------------------------------------------------------------- tot. coulomb contribution : 0.00015179 ex.-cor. contribution : 0 -0.00026132 1 -0.00008862 2 -0.00000311 3 0.00000082 4 0.00000035 -------------------------------------------------------------------- tot. ex.-cor. contribution : -0.00035189 eff. pot. contribution : -0.00207875 total double counting contribution : -0.00227885 Total contribution of atom 6 = 0.01277873 ---------------------------------------------------------------------- sum of band energies : 5.7493239598 ---------------------------------------------------------------------- ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TOTAL ENERGY in ryd. : -5081.95138589 eV : -69144.01416617 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ =============================================================================== EPATHTB: generates a complex E contour =============================================================================== E min = -0.600000 (Ry) Fermi energy = 0.486897 (Ry) E max = 0.486897 (Ry) Temperature = 800.000000 (K ) -------------------------------------------------------------- GF integration rectangular contour ( ImE > 0 ) Number of energy points : 45 poles = 7 contour: N1 = 3, N2 = 32, N3 = 3 =============================================================================== 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-0.879130494734D-01 -0.865926631274D-01 -0.848181922120D-01 -0.826175024361D-01 -0.800173462495D-01 -0.770434015600D-01 -0.737203091614D-01 -0.700717089153D-01 -0.661202747276D-01 -0.618877483600D-01 -0.573949720511D-01 -0.573949720511D-01 -0.531175491884D-01 -0.491057594285D-01 -0.452695828428D-01 -0.415934462174D-01 -0.380745377729D-01 -0.347137993785D-01 -0.315131685847D-01 -0.284745410204D-01 -0.255993544257D-01 -0.228884323191D-01 -0.203419452386D-01 -0.179594271398D-01 -0.157398173633D-01 -0.136815134193D-01 -0.117824270263D-01 -0.100400394964D-01 -0.845145449377D-02 -0.701344724168D-02 -0.572250982654D-02 -0.457489256320D-02 -0.356664155449D-02 -0.269363266447D-02 -0.195160216172D-02 -0.133617430192D-02 -0.842886112673D-03 -0.467209632394D-03 -0.204571837671D-03 -0.503724758092D-04 -0.564659814618D-14 PK!M1]uu=masci_tools/tests/files/kkr/kkr_run_slab_soc_simple/inputcardRUNOPT NEWSOSOL ALATBASIS= 5.423514 BRAVAIS 1.000000 0.000000 0.000000 0.500000 0.707107 0.000000 0.000000 0.000000 0.348432 NAEZ= 6 0.000000 0.707107 0.000000 0.000000 0.000000 0.707107 0.000000 0.707107 1.414214 0.000000 0.000000 2.121320 0.000000 0.707107 2.828427 0.000000 0.000000 3.535534 CARTESIAN= True INTERFACE= True = 1 0.000000 1.414214 -0.707107 ZPERIODL= 0.000000 0.707107 -0.707107 = 1 0.000000 -0.707107 4.242641 ZPERIODR= 0.000000 -0.707107 0.707107 1 1 1 1 1 1 0.000000 0.000000 26.000000 26.000000 0.000000 0.000000 NSPIN= 2 LMAX= 2 EMIN= -0.600000 RCLUSTZ= 1.500000 R_LOG= 0.200000 NPAN_LOG= 15 NPAN_EQ= 5 NCHEB= 10 0.190000 0.190000 0.190000 0.190000 0.190000 0.190000 RMAX= 7.000000 GMAX= 65.000000 NSTEPS= 10 IMIX= 0 STRMIX= 1.000000000000000E-002 HFIELD=0.02 INIPOL=T XINIPOL=1*6 PK!Hi]]Gmasci_tools/tests/files/kkr/kkr_run_slab_soc_simple/nonco_angle_out.dat# serial: kkrjm_v2.2-22-g4f8f5ff_openmp_20171208103325 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 PK!dm**;masci_tools/tests/files/kkr/kkr_run_slab_soc_simple/out_kkr !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!! Most output written to output.myrank.txt files !!! !!! please check these files as well !!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ******************************************************************************* Screened Korringa-Kohn-Rostoker Electronic Structure Code for Bulk and Interfaces Juelich-Munich 2001 - 2016 Code version: v2.2-22-g4f8f5ff Compile options: openmp -O2 -r8 -module ./OBJ -sox -traceback -openmp -L/usr/local/intel/mkl/lib/intel64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 serial number for files:kkrjm_v2.2-22-g4f8f5ff_openmp_20171208103325 ******************************************************************************* Number of OpenMP threads used: 10 ******************************************************************************* WARNING: HFIELD>0.0 found, set KHFIELD to 1 Calling MADELUNG3D Exited MADELUNG3D ++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++ SCF ITERATIONS START +++ ++++++++++++++++++++++++++++++++++++++++++++++++++++++ started on 2017/12/ 8 at 10:33:26 memory demand per atom and energy point for rll, rllleft, sll and sllleft respectively: 2.61MB) <== Number of saved wavefunctions per atom and energy: 1; save rll: T; save sll: F; save rllleft: F; save sllleft: F Ne spin dn Ne spin up m_spin m_orb spin dn spin up TOT 0.00085807 0.00085807 0.0000 -0.0000 0.0000 -0.0000 TOT 0.07079586 0.07079586 0.0000 -0.0000 -0.0002 0.0002 TOT 2.70340912 2.70340914 0.0000 0.0000 0.1071 -0.1071 TOT 2.70340912 2.70340914 0.0000 0.0000 0.1071 -0.1071 TOT 0.07079586 0.07079586 0.0000 -0.0000 -0.0002 0.0002 TOT 0.00085807 0.00085807 0.0000 -0.0000 0.0000 -0.0000 ITERATION 1 charge neutrality in unit cell = -4.899746 TOTAL mag. moment in unit cell = 0.000000 new E FERMI 0.4592410000 DOS(E_F) = 10.238607 ITERATION 1 average rms-error : v+ + v- = 2.3466D+00 v+ - v- = 2.5400D-06 TOTAL ENERGY in ryd. : -5079.95190252 Iteration finished on 2017/12/ 8 at 10:34:38 Ne spin dn Ne spin up m_spin m_orb spin dn spin up TOT 0.00161021 0.00161021 0.0000 -0.0000 0.0000 -0.0000 TOT 0.10158845 0.10158845 0.0000 -0.0000 -0.0002 0.0002 TOT 3.74920481 3.74920481 -0.0000 -0.0000 0.1021 -0.1021 TOT 3.74920481 3.74920481 -0.0000 -0.0000 0.1021 -0.1021 TOT 0.10158845 0.10158845 0.0000 -0.0000 -0.0002 0.0002 TOT 0.00161021 0.00161021 0.0000 -0.0000 0.0000 -0.0000 ITERATION 2 charge neutrality in unit cell = -0.590384 TOTAL mag. moment in unit cell = 0.000000 new E FERMI 0.4656657829 DOS(E_F) = 15.315281 ITERATION 2 average rms-error : v+ + v- = 2.3330D-01 v+ - v- = 2.0320D-06 TOTAL ENERGY in ryd. : -5081.86670188 Iteration finished on 2017/12/ 8 at 10:35:50 Ne spin dn Ne spin up m_spin m_orb spin dn spin up TOT 0.00172297 0.00172297 0.0000 -0.0000 0.0000 -0.0000 TOT 0.10475437 0.10475437 0.0000 -0.0000 -0.0002 0.0002 TOT 3.81891015 3.81891014 -0.0000 -0.0000 0.0976 -0.0976 TOT 3.81891015 3.81891014 -0.0000 -0.0000 0.0976 -0.0976 TOT 0.10475437 0.10475437 0.0000 -0.0000 -0.0002 0.0002 TOT 0.00172297 0.00172297 0.0000 -0.0000 0.0000 -0.0000 ITERATION 3 charge neutrality in unit cell = -0.298448 TOTAL mag. moment in unit cell = -0.000000 new E FERMI 0.4688975890 DOS(E_F) = 15.391192 ITERATION 3 average rms-error : v+ + v- = 2.3309D-01 v+ - v- = 1.6256D-06 TOTAL ENERGY in ryd. : -5081.87281356 Iteration finished on 2017/12/ 8 at 10:37: 4 Ne spin dn Ne spin up m_spin m_orb spin dn spin up TOT 0.00176243 0.00176243 0.0000 -0.0000 0.0000 -0.0000 TOT 0.10610443 0.10610443 0.0000 -0.0000 -0.0002 0.0002 TOT 3.79935390 3.79935388 -0.0000 -0.0000 0.0982 -0.0982 TOT 3.79935390 3.79935388 -0.0000 -0.0000 0.0982 -0.0982 TOT 0.10610443 0.10610443 0.0000 -0.0000 -0.0002 0.0002 TOT 0.00176243 0.00176243 0.0000 -0.0000 0.0000 -0.0000 ITERATION 4 charge neutrality in unit cell = -0.371115 TOTAL mag. moment in unit cell = -0.000000 new E FERMI 0.4729407141 DOS(E_F) = 15.298192 ITERATION 4 average rms-error : v+ + v- = 2.3439D-01 v+ - v- = 1.3005D-06 TOTAL ENERGY in ryd. : -5081.88207486 Iteration finished on 2017/12/ 8 at 10:38:16 Ne spin dn Ne spin up m_spin m_orb spin dn spin up TOT 0.00181935 0.00181935 0.0000 -0.0000 0.0000 -0.0000 TOT 0.10789680 0.10789681 0.0000 -0.0000 -0.0002 0.0002 TOT 3.80787780 3.80787776 -0.0000 -0.0000 0.0972 -0.0972 TOT 3.80787780 3.80787776 -0.0000 -0.0000 0.0972 -0.0972 TOT 0.10789680 0.10789681 0.0000 -0.0000 -0.0002 0.0002 TOT 0.00181935 0.00181935 0.0000 -0.0000 0.0000 -0.0000 ITERATION 5 charge neutrality in unit cell = -0.329622 TOTAL mag. moment in unit cell = -0.000000 new E FERMI 0.4765411904 DOS(E_F) = 15.258272 ITERATION 5 average rms-error : v+ + v- = 2.3513D-01 v+ - v- = 1.0404D-06 TOTAL ENERGY in ryd. : -5081.88933086 Iteration finished on 2017/12/ 8 at 10:39:28 Ne spin dn Ne spin up m_spin m_orb spin dn spin up TOT 0.00186512 0.00186512 0.0000 -0.0000 0.0000 -0.0000 TOT 0.10943476 0.10943477 0.0000 0.0000 -0.0002 0.0002 TOT 3.80756983 3.80756979 -0.0000 -0.0000 0.0967 -0.0967 TOT 3.80756983 3.80756979 -0.0000 -0.0000 0.0967 -0.0967 TOT 0.10943476 0.10943477 0.0000 0.0000 -0.0002 0.0002 TOT 0.00186512 0.00186512 0.0000 -0.0000 0.0000 -0.0000 ITERATION 6 charge neutrality in unit cell = -0.324519 TOTAL mag. moment in unit cell = -0.000000 new E FERMI 0.4800983619 DOS(E_F) = 15.204930 ITERATION 6 average rms-error : v+ + v- = 2.3596D-01 v+ - v- = 8.3232D-07 TOTAL ENERGY in ryd. : -5081.89617526 Iteration finished on 2017/12/ 8 at 10:40:41 Ne spin dn Ne spin up m_spin m_orb spin dn spin up TOT 0.00190871 0.00190871 0.0000 -0.0000 0.0000 -0.0000 TOT 0.11093819 0.11093819 0.0000 0.0000 -0.0002 0.0002 TOT 3.80983811 3.80983805 -0.0000 -0.0000 0.0961 -0.0961 TOT 3.80983811 3.80983805 -0.0000 -0.0000 0.0961 -0.0961 TOT 0.11093819 0.11093819 0.0000 0.0000 -0.0002 0.0002 TOT 0.00190871 0.00190871 0.0000 -0.0000 0.0000 -0.0000 ITERATION 7 charge neutrality in unit cell = -0.309258 TOTAL mag. moment in unit cell = -0.000000 new E FERMI 0.4834984885 DOS(E_F) = 15.159147 ITERATION 7 average rms-error : v+ + v- = 2.3664D-01 v+ - v- = 6.6585D-07 TOTAL ENERGY in ryd. : -5081.90223930 Iteration finished on 2017/12/ 8 at 10:41:54 Ne spin dn Ne spin up m_spin m_orb spin dn spin up TOT 0.00194745 0.00194745 0.0000 -0.0000 0.0000 -0.0000 TOT 0.11234407 0.11234407 0.0000 0.0000 -0.0002 0.0002 TOT 3.81120080 3.81120073 -0.0000 -0.0000 0.0956 -0.0956 TOT 3.81120080 3.81120073 -0.0000 -0.0000 0.0956 -0.0956 TOT 0.11234407 0.11234407 0.0000 0.0000 -0.0002 0.0002 TOT 0.00194745 0.00194745 0.0000 -0.0000 0.0000 -0.0000 ITERATION 8 charge neutrality in unit cell = -0.298029 TOTAL mag. moment in unit cell = -0.000000 new E FERMI 0.4867848704 DOS(E_F) = 15.114337 ITERATION 8 average rms-error : v+ + v- = 2.3724D-01 v+ - v- = 5.3268D-07 TOTAL ENERGY in ryd. : -5081.90772537 Iteration finished on 2017/12/ 8 at 10:43: 6 Ne spin dn Ne spin up m_spin m_orb spin dn spin up TOT 0.00198226 0.00198226 0.0000 0.0000 0.0000 -0.0000 TOT 0.11367578 0.11367578 0.0000 0.0000 -0.0002 0.0002 TOT 3.81272286 3.81272277 -0.0000 -0.0000 0.0951 -0.0951 TOT 3.81272286 3.81272277 -0.0000 -0.0000 0.0951 -0.0951 TOT 0.11367578 0.11367578 0.0000 0.0000 -0.0002 0.0002 TOT 0.00198226 0.00198226 0.0000 0.0000 0.0000 -0.0000 ITERATION 9 charge neutrality in unit cell = -0.286475 TOTAL mag. moment in unit cell = -0.000000 new E FERMI 0.4899526366 DOS(E_F) = 15.072376 ITERATION 9 average rms-error : v+ + v- = 2.3771D-01 v+ - v- = 4.2615D-07 TOTAL ENERGY in ryd. : -5081.91266074 Iteration finished on 2017/12/ 8 at 10:44:19 Ne spin dn Ne spin up m_spin m_orb spin dn spin up TOT 0.00201304 0.00201304 0.0000 0.0000 0.0000 -0.0000 TOT 0.11493076 0.11493077 0.0000 0.0000 -0.0002 0.0002 TOT 3.81409395 3.81409383 -0.0000 -0.0000 0.0946 -0.0946 TOT 3.81409395 3.81409383 -0.0000 -0.0000 0.0946 -0.0946 TOT 0.11493076 0.11493077 0.0000 0.0000 -0.0002 0.0002 TOT 0.00201304 0.00201304 0.0000 0.0000 0.0000 -0.0000 ITERATION 10 charge neutrality in unit cell = -0.275847 TOTAL mag. moment in unit cell = -0.000000 new E FERMI 0.4930109676 DOS(E_F) = 15.032559 ITERATION 10 average rms-error : v+ + v- = 2.3807D-01 v+ - v- = 3.4092D-07 TOTAL ENERGY in ryd. : -5081.91711436 ++++++ NUMBER OF SCF STEPS EXHAUSTED ++++++ ******************************************************************************* Iteration finished on 2017/12/ 8 at 10:45:31 PK!oDI88Amasci_tools/tests/files/kkr/kkr_run_slab_soc_simple/out_potentialVac0 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kkrjm_v2.2-22-g4f8f5ff_openmp_20171208103325 2.32496643 5.42351400 2.32496643 0.00000 3.03184 0.493010967640314 0.904235396176919 484 0.25000000D-01 0.38737095D-03 0 1 484 236 25 1 9.6127175804092D-02 2.5395121286143D-01 4.1577058366194D-01 4.6877066580363D-01 4.9575020876212D-01 5.1239732010022D-01 5.2384524751012D-01 5.3212315272292D-01 5.3839581606691D-01 5.4327023028033D-01 5.4721031999077D-01 5.5043426919338D-01 5.5313479326764D-01 5.5544198448613D-01 5.5744050284326D-01 5.5918807268754D-01 5.6073783708173D-01 5.6212761402442D-01 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1.9173839501565D-01 2.1249687289525D-01 2.3259789650899D-01 2.5205649076670D-01 2.7088734157249D-01 2.8910480388633D-01 3.0672290957869D-01 3.2375537508688D-01 3.4021560887579D-01 3.5611671870974D-01 3.7147151873974D-01 3.8629253641294D-01 4.0059201920620D-01 4.1438194119171D-01 4.2767400943726D-01 4.4047967024527D-01 4.5281011523720D-01 4.6467628728525D-01 4.7608888629581D-01 4.8705837485025D-01 4.9759498370477D-01 5.0770871715427D-01 5.1740935826398D-01 5.2670647397111D-01 5.3560942006175D-01 5.4412734602459D-01 5.5226919978671D-01 5.6004373233174D-01 5.6745950220661D-01 5.7452487991759D-01 5.8124805221900D-01 5.8763702629847D-01 5.9369963386003D-01 5.9944353510863D-01 6.0487622263783D-01 6.1000502522407D-01 6.1483711152955D-01 6.1937949371609D-01 6.2363903097166D-01 6.2762243295320D-01 6.3133626314667D-01 6.3478694214692D-01 6.3798075085914D-01 6.4092383362482D-01 6.4362220127298D-01 6.4608173409877D-01 6.4830818477223D-01 6.5030718117785D-01 6.5208422918760D-01 6.5364471536774D-01 6.5499390962352D-01 6.5613696778015D-01 6.5707893410462D-01 6.5782474376768D-01 6.5837922524891D-01 6.5837922524891D-01 6.3522305998475D-01 6.1246421546778D-01 5.9009747494367D-01 5.6811648277885D-01 5.4651499177243D-01 5.2528686115898D-01 5.0442605465055D-01 4.8392663851826D-01 4.6378277971247D-01 4.4398874401921D-01 4.2453889425386D-01 4.0542768849101D-01 3.8664967832833D-01 3.6819950718525D-01 3.5007190863540D-01 3.3226170477131D-01 3.1476380460156D-01 2.9757320247980D-01 2.8068497656338D-01 2.6409428730329D-01 2.4779637596316D-01 2.3178656316702D-01 2.1606024747505D-01 2.0061290398792D-01 1.8544008297755D-01 1.7053740854394D-01 1.5590057729900D-01 1.4152535707561D-01 1.2740758566064D-01 1.1354316955314D-01 9.9928084421952D-02 9.9928084423434D-02 8.8411068059784D-02 7.8701444730501D-02 7.0158192880912D-02 6.2534692762951D-02 5.5681037103548D-02 4.9492037519293D-02 4.3888044604633D-02 3.8805817779659D-02 3.4193493811814D-02 3.0007531073246D-02 2.6210719778652D-02 2.2770816350579D-02 1.9659566860093D-02 1.6851985242637D-02 1.4325805234466D-02 1.2061054710364D-02 1.0039718754434D-02 8.2454685679033D-03 6.6634402749026D-03 5.2800521990573D-03 4.0828522951825D-03 3.0603895275732D-03 2.2021045181727D-03 1.4982358600438D-03 9.3973930391609D-04 5.1821761079738D-04 2.2585932042128D-04 5.5385024136828D-05 3.3026335094895D-15 1 PK!E Fmasci_tools/tests/files/kkr/kkr_run_slab_soc_simple/out_timing.000.txt# serial: kkrjm_v2.2-22-g4f8f5ff_openmp_20171208103325 main0 1.10100000000000 main1a 22.6248000000000 main1b 2.93310000000000 main1c 46.1649000000000 main2 0.479100000000000 Time in Iteration 72.2019000000000 main1a 22.6364000000000 main1b 2.95210000000000 main1c 46.3389000000000 main2 0.477500000000000 Time in Iteration 72.4051000000000 main1a 22.8024000000000 main1b 2.93650000000000 main1c 47.2041000000000 main2 0.470600000000000 Time in Iteration 73.4138000000000 main1a 22.6908000000000 main1b 2.94340000000000 main1c 46.2957000000000 main2 0.480800000000000 Time in Iteration 72.4109000000000 main1a 22.5592000000000 main1b 2.95170000000000 main1c 46.2142000000000 main2 0.493700000000000 Time in Iteration 72.2190000000000 main1a 22.7374000000000 main1b 2.95670000000000 main1c 46.4461000000000 main2 0.478200000000000 Time in Iteration 72.6185000000000 main1a 22.7619000000000 main1b 2.98340000000000 main1c 46.4291000000000 main2 0.491700000000000 Time in Iteration 72.6662000000000 main1a 22.6421000000000 main1b 2.94980000000000 main1c 46.3466000000000 main2 0.478400000000000 Time in Iteration 72.4169000000000 main1a 22.6139000000000 main1b 2.96020000000000 main1c 46.6243000000000 main2 0.477700000000000 Time in Iteration 72.6762000000000 main1a 22.6841000000000 main1b 2.94070000000000 main1c 46.1060000000000 main2 0.479200000000000 Time in Iteration 72.2102000000000 PK!D?$VV@masci_tools/tests/files/kkr/kkr_run_slab_soc_simple/output.0.txt# serial: kkrjm_v2.2-22-g4f8f5ff_openmp_20171208103325 ******************************************************************************* Screened Korringa-Kohn-Rostoker Electronic Structure Code for Bulk and Interfaces Juelich-Munich 2001 - 2016 Code version: v2.2-22-g4f8f5ff Compile options: openmp -O2 -r8 -module ./OBJ -sox -traceback -openmp -L/usr/local/intel/mkl/lib/intel64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -liomp5 serial number for files: kkrjm_v2.2-22-g4f8f5ff_openmp_20171208103325 ******************************************************************************* Number of OpenMP threads used: 10 ******************************************************************************* ABASIS BBASIS CBASIS 1.00000000 1.00000000 1.00000000 --------------+--------------+--------------+---------------------------------- ALAT = 5.42351400 *** SLAB - INTERFACE CALCULATION *** Number of embedded atoms NEMB=NLBASIS + NRBASIS= 2 Number of LEFT Host Layers : 10 with 1 basis Number of RIGHT Host Layers : 10 with 1 basis Left side periodicity : 0.00000 0.70711 -0.70711 Right side periodicity : 0.00000 -0.70711 0.70711 Geommetry used : ATOM TX TY TZ --------------- Left Host -------------- 10 0.00000000 7.77817459 -7.07106781 0 9 0.00000000 7.07106781 -6.36396103 0 8 0.00000000 6.36396103 -5.65685425 0 7 0.00000000 5.65685425 -4.94974747 0 6 0.00000000 4.94974747 -4.24264069 0 5 0.00000000 4.24264069 -3.53553391 0 4 0.00000000 3.53553391 -2.82842712 0 3 0.00000000 2.82842712 -2.12132034 0 2 0.00000000 2.12132034 -1.41421356 0 1 0.00000000 1.41421356 -0.70710678 0 --------------- S L A B -------------- 1 0.00000000 0.70710678 0.00000000 2 0.00000000 0.00000000 0.70710678 3 0.00000000 0.70710678 1.41421356 4 0.00000000 0.00000000 2.12132034 5 0.00000000 0.70710678 2.82842712 6 0.00000000 0.00000000 3.53553391 --------------- Right Host -------------- 1 0.00000000 -0.70710678 4.24264069 0 2 0.00000000 -1.41421356 4.94974747 0 3 0.00000000 -2.12132034 5.65685425 0 4 0.00000000 -2.82842712 6.36396103 0 5 0.00000000 -3.53553391 7.07106781 0 6 0.00000000 -4.24264069 7.77817459 0 7 0.00000000 -4.94974747 8.48528137 0 8 0.00000000 -5.65685425 9.19238816 0 9 0.00000000 -6.36396103 9.89949494 0 10 0.00000000 -7.07106781 10.60660172 0 NSPIN 2 ---+--------------------------------------------------------------------------- Cell information : WARNING: HFIELD>0.0 found, set KHFIELD to 1 INIPOL 0 0 0 0 0 0 ---+---+---+---+---+---+---+---+---+---+--------------------------------------- ---+--------------------------------------------------------------------------- INTERVX INTERVY INTERVZ 10 10 10 ---------+---------+---------+------------------------------------------------- Parameters used for the cluster calculation Clusters inside spheres with radius R = 1.50000000000000 ---+--------------------------------------------------------------------------- RBASIS SITE BASIS VECTORS THETA PHI CPA OCC KAOEZ ---+--------------+--------------+--------------+------------------------------ 1 0.00000000 0.70710678 0.00000000 0.0 0.0 0 1 1 2 0.00000000 0.00000000 0.70710678 0.0 0.0 0 1 2 3 0.00000000 0.70710678 1.41421356 0.0 0.0 0 1 3 4 0.00000000 0.00000000 2.12132034 0.0 0.0 0 1 4 5 0.00000000 0.70710678 2.82842712 0.0 0.0 0 1 5 6 0.00000000 0.00000000 3.53553391 0.0 0.0 0 1 6 ATOMINFOC or ATOMINFO: NATYP 6 Z lmx KFG cls pot ntc MTFAC irns SITE CONC ---+--------------------------------------------------------------------------- 0. 0 0000 1 0 1 0.0000 -1 1 1.00000 0. 0 0000 1 0 1 0.0000 -1 2 1.00000 26. 0 0000 1 0 1 0.0000 -1 3 1.00000 26. 0 0000 1 0 1 0.0000 -1 4 1.00000 0. 0 0000 1 0 1 0.0000 -1 5 1.00000 0. 0 0000 1 0 1 0.0000 -1 6 1.00000 ---+---+-------+---+---+---+-------+---+--------------------------------------- ---+--------------------------------------------------------------------------- NSTEPS 10 ---+--------------------------------------------------------------------------- I12=" " I13="potential " I40=" " I19="shapefun " I25="scoef " lmax 2 ---+--------------------------------------------------------------------------- EMIN EMAX TK -0.600000 1.000000 800.000000 -----------+-----------+-----------+------------------------------------------- NPOL NPNT1 NPNT2 NPNT3 7 3 32 3 ------+------+------+------+--------------------------------------------------- ------+------+------+---------------------------------------------------------- IFILE IPE ISHIFT ESHIFT 13 1 0 0.000000 ------+------+------+-----------+---------------------------------------------- KSHAPE IRM INS ICST INSREF 2 900 1 2 0 ------+------+------+------+------+-------------------------------------------- KCOR KVREL KWS KHYP KHFIELD KXC 2 1 2 0 1 2 ------+------+------+------+------+------+------------------------------------- KTE KPRE KEFG KVMAD 1 1 0 0 ------+------+------+------+------+-------------------------------------------- IMIX IGF ICC 0 0 0 ------+------+------+------+--------------------------------------------------- ITDBRY 40 ------+------------------------------------------------------------------------ STRMIX FCM QBOUND 0.010000 20.000000 0.000000 -----------+-----------+-----------+------------------------------------------- BRYMIX 0.010000 -----------+------------------------------------------------------------------- external magnetic hfield : 0.0200 VCONST : 0.000000 mixing factor used : 0.010000 convergence quality required : 1.00D-07 make use of CPA algorithm : NO check of dimension-data consistency ----------------------------------- lmax : ( 2, 2) natyp : ( 6, 6) irm : ( 900, 900) nspin : ( 2, 2) full potential calculation - cut off of non spherical potential > representive atom no. 1 irns : -1 irnsd : 800 representive atom no. 2 irns : -1 irnsd : 800 representive atom no. 3 irns : -1 irnsd : 800 representive atom no. 4 irns : -1 irnsd : 800 representive atom no. 5 irns : -1 irnsd : 800 representive atom no. 6 irns : -1 irnsd : 800 ********** external magnetic field applied hfield= 0.02000 spin polarized calculation s.r.a. calculation core relaxation nonsra exact cell treatment (shape correction) Vosko,Wilk,Nusair exchange-correlation potential non spherical input potential for cluster using 2-th. born approximation ******************************************************************************* IXIPOL 0 0 0 0 0 0 ---+---+---+---+---+---+---+---+---+---+--------------------------------------- NAEZ NEMB 6 2 -------+-------+-------+------------------------------------------------------- NCLS NREF NINEQ 1 0 6 -------+-------+-------+------------------------------------------------------- ---+---+---+---+---+---+---+---+---+---+--------------------------------------- 0.00000000 1.41421356 -0.70710678 7 0 0.00000000 -0.70710678 4.24264069 8 0 -------+-------+-------+-------+-------+-------+-------+----------------------- ------------------------------------------------------------------------------- EXECUTION OPTIONS: NEWSOSOL// // // // // // // ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- TEST OPTIONS: // // // // // // // // // // // // // // ------------------------------------------------------------------------------- < MEMWFSAVE >, use default: 0 < UNITMEMWFSAVE >, use default: 2 (MB) (max memory= MEMWFSAVE*1024**UNITMEMWFSAVE) ------------------------------------------------------------------------------- KMROT 0 -------+-------+-------+------------------------------------------------------- >>>>>>>>> RINPUT13 EXITS NOW <<<<<<<<<< =============================================================================== LATTIX99: surface geometry mode =============================================================================== Lattice constants : ALAT = 5.42351400 2*PI/ALAT = 1.15850818 Direct lattice cell vectors : normalised (ALAT) a.u. ---------------------- ---------------------- a_1: 1.000000 0.000000 5.423514 0.000000 a_2: 0.500000 0.707107 2.711757 3.835004 ---------------------- ---------------------- Unit cell volume : V = 0.70710678 (ALAT**2) = 20.79919532 (a.u.**2) Reciprocal lattice cell vectors : normalised (2*PI/ALAT) 1/a.u. ---------------------- ---------------------- b_1: 1.000000 -0.707107 1.158508 -0.819189 b_2: 0.000000 1.414214 0.000000 1.638378 ---------------------- ---------------------- < RRGEN > : generation of real space mesh RR(NR) Radius R : 8.822886 (ALAT units) R**2 : 77.843311 (ALAT**2 units) mesh divisions : 9 10 vectors created : 303 =============================================================================== SCALEVEC: scale site coordinates bring all to CARTESIAN system =============================================================================== Site coordinates will not be scaled CARTESIAN coordinates ---> No transformation required --------------------------------------------- Positions of ALL generated sites in CARTESIAN coordinates (ALAT units) --------------------------------------------- IQ x y z IT **************** Left Host *************** 10 0.000000 7.778175 -7.071068 1 9 0.000000 7.071068 -6.363961 1 8 0.000000 6.363961 -5.656854 1 7 0.000000 5.656854 -4.949747 1 6 0.000000 4.949747 -4.242641 1 5 0.000000 4.242641 -3.535534 1 4 0.000000 3.535534 -2.828427 1 3 0.000000 2.828427 -2.121320 1 2 0.000000 2.121320 -1.414214 1 1 0.000000 1.414214 -0.707107 1 **************** S L A B *************** 1 0.000000 0.707107 0.000000 1 2 0.000000 0.000000 0.707107 2 3 0.000000 0.707107 1.414214 3 4 0.000000 0.000000 2.121320 4 5 0.000000 0.707107 2.828427 5 6 0.000000 0.000000 3.535534 6 **************** Right Host *************** 1 0.000000 -0.707107 4.242641 1 2 0.000000 -1.414214 4.949747 1 3 0.000000 -2.121320 5.656854 1 4 0.000000 -2.828427 6.363961 1 5 0.000000 -3.535534 7.071068 1 6 0.000000 -4.242641 7.778175 1 7 0.000000 -4.949747 8.485281 1 8 0.000000 -5.656854 9.192388 1 9 0.000000 -6.363961 9.899495 1 10 0.000000 -7.071068 10.606602 1 --------------------------------------------- >>> CLSGEN_TB: generation of cluster coordinates RCUT = 1.50000000000000 RCUTXY = 1.50000000000000 Spherical Clusters are created clsgen_tb: cluster size of site: 1 : 27 clsgen_tb: Touching RMT of site: 1 : 0.433012701892219 clsgen_tb: cluster size of site: 2 : 27 clsgen_tb: Touching RMT of site: 2 : 0.433012701892219 clsgen_tb: cluster size of site: 3 : 27 clsgen_tb: Touching RMT of site: 3 : 0.433012701892219 clsgen_tb: cluster size of site: 4 : 27 clsgen_tb: Touching RMT of site: 4 : 0.433012701892219 clsgen_tb: cluster size of site: 5 : 27 clsgen_tb: Touching RMT of site: 5 : 0.433012701892219 clsgen_tb: cluster size of site: 6 : 27 clsgen_tb: Touching RMT of site: 6 : 0.433012701892219 clsgen_tb: cluster size of site: 7 : 27 clsgen_tb: Touching RMT of site: 7 : 0.433012701892219 clsgen_tb: cluster size of site: 8 : 27 clsgen_tb: Touching RMT of site: 8 : 0.433012701892219 Clusters from clsgen_tb: CLSGEN_TB: Atom 1 Refpot 1 Rmtref 2.3200000 Vref 8.0000000 TB-cluster 1 Sites 27 CLSGEN_TB: Atom 2 Refpot 1 Rmtref 2.3200000 Vref 8.0000000 TB-cluster 1 Sites 27 CLSGEN_TB: Atom 3 Refpot 1 Rmtref 2.3200000 Vref 8.0000000 TB-cluster 1 Sites 27 CLSGEN_TB: Atom 4 Refpot 1 Rmtref 2.3200000 Vref 8.0000000 TB-cluster 1 Sites 27 CLSGEN_TB: Atom 5 Refpot 1 Rmtref 2.3200000 Vref 8.0000000 TB-cluster 1 Sites 27 CLSGEN_TB: Atom 6 Refpot 1 Rmtref 2.3200000 Vref 8.0000000 TB-cluster 1 Sites 27 Clusters from clsgen_tb in outer region, left: CLSGEN_TB: Atom 7 Refpot 1 Rmtref 2.3200000 Vref 8.0000000 TB-cluster 1 Sites 27 Clusters from clsgen_tb in outer region, right: CLSGEN_TB: Atom 8 Refpot 1 Rmtref 2.3200000 Vref 8.0000000 TB-cluster 1 Sites 27 Coupling matrix: 1 111000 2 111100 3 111110 4 011111 5 001111 6 000111 CLSGEN_TB: Number of layers in a principal layer: NPRINC= 2 Sub clsgen_tb exiting <<<<<<<<<<<<< Dimension and Input Data CHECK NPRINCD NLAYER 1 6 -------+-------+--------------------------------------------------------------- ncell : 1 6 nfun : 14 900 <#Vac0 POTENTIAL SPIN DOWN exc: von Barth,Hedin #serial: voro_v <#Vac0 POTENTIAL SPIN UP exc: von Barth,Hedin #serial: voro_v <#Vac0 POTENTIAL SPIN DOWN exc: von Barth,Hedin #serial: voro_v <#Vac0 POTENTIAL SPIN UP exc: von Barth,Hedin #serial: voro_v <#Fe26 POTENTIAL SPIN DOWN exc: von Barth,Hedin #serial: voro_v <#Fe26 POTENTIAL SPIN UP exc: von Barth,Hedin #serial: voro_v <#Fe26 POTENTIAL SPIN DOWN exc: von Barth,Hedin #serial: voro_v <#Fe26 POTENTIAL SPIN UP exc: von Barth,Hedin #serial: voro_v <#Vac0 POTENTIAL SPIN DOWN exc: von Barth,Hedin #serial: voro_v <#Vac0 POTENTIAL SPIN UP exc: von Barth,Hedin #serial: voro_v <#Vac0 POTENTIAL SPIN DOWN exc: von Barth,Hedin #serial: voro_v <#Vac0 POTENTIAL SPIN UP exc: von Barth,Hedin #serial: voro_v Doing calculation with potential: MD5 (potential) = fc3519c57914f22378e65319b1da4e39 Doing calculation with shapefun: MD5 (shapefun) = 679471da0a3f0c9c666912ee788668a7 SHIFTING OF THE POTENTIALS OF ATOM 1 spin 1 BY 0.000000000000000E+000 RY. SHIFTING OF THE POTENTIALS OF ATOM 1 spin 2 BY 0.000000000000000E+000 RY. SHIFTING OF THE POTENTIALS OF ATOM 2 spin 1 BY 0.000000000000000E+000 RY. SHIFTING OF THE POTENTIALS OF ATOM 2 spin 2 BY 0.000000000000000E+000 RY. SHIFTING OF THE POTENTIALS OF ATOM 3 spin 1 BY 0.000000000000000E+000 RY. SHIFTING OF THE POTENTIALS OF ATOM 3 spin 2 BY 0.000000000000000E+000 RY. SHIFTING OF THE POTENTIALS OF ATOM 4 spin 1 BY 0.000000000000000E+000 RY. SHIFTING OF THE POTENTIALS OF ATOM 4 spin 2 BY 0.000000000000000E+000 RY. SHIFTING OF THE POTENTIALS OF ATOM 5 spin 1 BY 0.000000000000000E+000 RY. SHIFTING OF THE POTENTIALS OF ATOM 5 spin 2 BY 0.000000000000000E+000 RY. SHIFTING OF THE POTENTIALS OF ATOM 6 spin 1 BY 0.000000000000000E+000 RY. SHIFTING OF THE POTENTIALS OF ATOM 6 spin 2 BY 0.000000000000000E+000 RY. =============================================================================== EPATHTB: generates a complex E contour =============================================================================== E min = -0.600000 (Ry) Fermi energy = 0.409241 (Ry) E max = 0.409241 (Ry) Temperature = 800.000000 (K ) -------------------------------------------------------------- GF integration rectangular contour ( ImE > 0 ) Number of energy points : 45 poles = 7 contour: N1 = 3, N2 = 32, N3 = 3 >>> SHAPE : IMAXSH( 335),NGSHD : 60000 =============================================================================== MADELUNG3D: setting bulk Madelung coefficients =============================================================================== < LATTICE3D > : generating direct/reciprocal lattice vectors R max = 37.96460 (a.u.) G max = 11.98485 (1/a.u.) vectors shells max. R ------------------------------ Direct lattice 425 74 37.96460 Recipr. lattice 16167 1496 11.98427 ------------------------------ < STRMAT > : calculating lattice sums =============================================================================== BZKINT0: finding symmetry, setting BZ integration =============================================================================== < FINDGROUP > : Finding symmetry operations ------------------------------------------------------------ 3D symmetries found for this lattice: 4 ------------------------------------------------------------ E C2z IC2x IC2y ------------------------------------------------------------ Test option < fullBZ > or Run option < NEWSOSOL >: overriding NSYMAT, generate full BZ k-mesh < BZKMESH > : creating k-mesh, write to file kpoints number of different k-meshes : 4 the direct lattice 1 symmetries will be used ----------------------------------- k-mesh NofKs N kx N ky N kz vol BZ ----------------------------------- 1 1000 10 10 10 0.2857 2 343 7 7 7 0.2857 3 125 5 5 5 0.2857 4 27 3 3 3 0.2857 ----------------------------------- : rotation matrices acting on t/G/tau --------------------------------------------------------- ISYM INV Euler angles Unitarity --------------------------------------------------------- 1 E 0 0.00000 0.00000 0.00000 T --------------------------------------------------------- < GFSHELLS > : setting up indices of the GF blocks Different shells for GF calculation : 6 < GFMASK > : set KKR matrix inversion algorithm INVERSION algorithm used : BANDED MATRIX (slab) =============================================================================== < KKR0 finished > =============================================================================== PK!-O|Bmasci_tools/tests/files/kkr/kkr_run_slab_soc_simple/output.000.txt# serial: kkrjm_v2.2-22-g4f8f5ff_openmp_20171208103325 nth = 10 atom: 1 NSRA: 2 energy: 1 (-0.600000000000000,2.511614065458324E-002) nested omp? F energy: 16 (-0.286664808025843,0.222855097749120) energy: 21 (-6.327422567407816E-002,0.222855097749120) energy: 11 (-0.474400802708484,0.222855097749120) energy: 26 (0.144594885519059,0.222855097749120) energy: 42 (0.489952636567966,0.111427548874560) energy: 30 (0.267302387313301,0.222855097749120) energy: 34 (0.331197016457007,0.222855097749120) energy: 6 (-0.583474470069902,0.222855097749120) energy: 38 (0.476545823180105,0.222855097749120) energy: 7 (-0.569472745537679,0.222855097749120) energy: 35 (0.336661647264647,0.222855097749120) energy: 17 (-0.243246760741898,0.222855097749120) energy: 43 (0.489952636567966,7.959110633897150E-002) energy: 2 (-0.600000000000000,0.111427548874560) energy: 39 (0.489952636567966,0.206936876481326) energy: 31 (0.289322303092113,0.222855097749120) energy: 22 (-1.880841869013596E-002,0.222855097749120) energy: 27 (0.179921878271222,0.222855097749120) energy: 12 (-0.441977057703257,0.222855097749120) energy: 36 (0.355747187125027,0.222855097749120) energy: 44 (0.489952636567966,4.775466380338290E-002) energy: 8 (-0.551377482524148,0.222855097749120) energy: 18 (-0.198780953757956,0.222855097749120) energy: 3 (-0.600000000000000,0.197738957094537) energy: 40 (0.489952636567966,0.175100433945737) energy: 32 (0.307417566105645,0.222855097749120) energy: 13 (-0.406650064951094,0.222855097749120) energy: 28 (0.212345623276450,0.222855097749120) energy: 23 (2.460962859380869E-002,0.222855097749120) energy: 37 (0.416810090417617,0.222855097749120) energy: 45 (0.489952636567966,1.591822126779430E-002) energy: 4 (-0.598716826696681,0.222855097749120) energy: 9 (-0.529357566745335,0.222855097749120) energy: 41 (0.489952636567966,0.143263991410149) energy: 33 (0.321419290637868,0.222855097749120) energy: 14 (-0.368749661780696,0.222855097749120) energy: 24 (6.657453382719886E-002,0.222855097749120) energy: 19 (-0.153682552128789,0.222855097749120) energy: 29 (0.241563391010637,0.222855097749120) energy: 5 (-0.593252195889041,0.222855097749120) energy: 10 (-0.503618570442671,0.222855097749120) energy: 25 (0.106694482348662,0.222855097749120) energy: 15 (-0.328629713259233,0.222855097749120) energy: 20 (-0.108372627303246,0.222855097749120) nth = 10 atom: 2 NSRA: 2 energy: 1 (-0.600000000000000,2.511614065458324E-002) nested omp? F energy: 16 (-0.286664808025843,0.222855097749120) energy: 34 (0.331197016457007,0.222855097749120) energy: 21 (-6.327422567407816E-002,0.222855097749120) energy: 11 (-0.474400802708484,0.222855097749120) energy: 26 (0.144594885519059,0.222855097749120) energy: 30 (0.267302387313301,0.222855097749120) energy: 6 (-0.583474470069902,0.222855097749120) energy: 38 (0.476545823180105,0.222855097749120) energy: 42 (0.489952636567966,0.111427548874560) energy: 35 (0.336661647264647,0.222855097749120) energy: 2 (-0.600000000000000,0.111427548874560) energy: 17 (-0.243246760741898,0.222855097749120) energy: 43 (0.489952636567966,7.959110633897150E-002) energy: 22 (-1.880841869013596E-002,0.222855097749120) energy: 27 (0.179921878271222,0.222855097749120) energy: 39 (0.489952636567966,0.206936876481326) energy: 12 (-0.441977057703257,0.222855097749120) energy: 31 (0.289322303092113,0.222855097749120) energy: 7 (-0.569472745537679,0.222855097749120) energy: 36 (0.355747187125027,0.222855097749120) energy: 18 (-0.198780953757956,0.222855097749120) energy: 44 (0.489952636567966,4.775466380338290E-002) energy: 3 (-0.600000000000000,0.197738957094537) energy: 23 (2.460962859380869E-002,0.222855097749120) energy: 40 (0.489952636567966,0.175100433945737) energy: 32 (0.307417566105645,0.222855097749120) energy: 28 (0.212345623276450,0.222855097749120) energy: 8 (-0.551377482524148,0.222855097749120) energy: 13 (-0.406650064951094,0.222855097749120) energy: 37 (0.416810090417617,0.222855097749120) energy: 19 (-0.153682552128789,0.222855097749120) energy: 45 (0.489952636567966,1.591822126779430E-002) energy: 4 (-0.598716826696681,0.222855097749120) energy: 24 (6.657453382719886E-002,0.222855097749120) energy: 41 (0.489952636567966,0.143263991410149) energy: 33 (0.321419290637868,0.222855097749120) energy: 14 (-0.368749661780696,0.222855097749120) energy: 29 (0.241563391010637,0.222855097749120) energy: 9 (-0.529357566745335,0.222855097749120) energy: 20 (-0.108372627303246,0.222855097749120) energy: 25 (0.106694482348662,0.222855097749120) energy: 5 (-0.593252195889041,0.222855097749120) energy: 15 (-0.328629713259233,0.222855097749120) energy: 10 (-0.503618570442671,0.222855097749120) nth = 10 atom: 3 NSRA: 2 energy: 1 (-0.600000000000000,2.511614065458324E-002) nested omp? F energy: 16 (-0.286664808025843,0.222855097749120) energy: 6 (-0.583474470069902,0.222855097749120) energy: 34 (0.331197016457007,0.222855097749120) energy: 42 (0.489952636567966,0.111427548874560) energy: 11 (-0.474400802708484,0.222855097749120) energy: 38 (0.476545823180105,0.222855097749120) energy: 21 (-6.327422567407816E-002,0.222855097749120) energy: 30 (0.267302387313301,0.222855097749120) energy: 26 (0.144594885519059,0.222855097749120) energy: 35 (0.336661647264647,0.222855097749120) energy: 17 (-0.243246760741898,0.222855097749120) energy: 2 (-0.600000000000000,0.111427548874560) energy: 43 (0.489952636567966,7.959110633897150E-002) energy: 7 (-0.569472745537679,0.222855097749120) energy: 39 (0.489952636567966,0.206936876481326) energy: 22 (-1.880841869013596E-002,0.222855097749120) energy: 31 (0.289322303092113,0.222855097749120) energy: 12 (-0.441977057703257,0.222855097749120) energy: 27 (0.179921878271222,0.222855097749120) energy: 36 (0.355747187125027,0.222855097749120) energy: 18 (-0.198780953757956,0.222855097749120) energy: 3 (-0.600000000000000,0.197738957094537) energy: 44 (0.489952636567966,4.775466380338290E-002) energy: 8 (-0.551377482524148,0.222855097749120) energy: 28 (0.212345623276450,0.222855097749120) energy: 40 (0.489952636567966,0.175100433945737) energy: 32 (0.307417566105645,0.222855097749120) energy: 23 (2.460962859380869E-002,0.222855097749120) energy: 13 (-0.406650064951094,0.222855097749120) energy: 37 (0.416810090417617,0.222855097749120) energy: 19 (-0.153682552128789,0.222855097749120) energy: 4 (-0.598716826696681,0.222855097749120) energy: 9 (-0.529357566745335,0.222855097749120) energy: 45 (0.489952636567966,1.591822126779430E-002) energy: 29 (0.241563391010637,0.222855097749120) energy: 41 (0.489952636567966,0.143263991410149) energy: 24 (6.657453382719886E-002,0.222855097749120) energy: 33 (0.321419290637868,0.222855097749120) energy: 14 (-0.368749661780696,0.222855097749120) energy: 20 (-0.108372627303246,0.222855097749120) energy: 10 (-0.503618570442671,0.222855097749120) energy: 5 (-0.593252195889041,0.222855097749120) energy: 25 (0.106694482348662,0.222855097749120) energy: 15 (-0.328629713259233,0.222855097749120) nth = 10 atom: 4 NSRA: 2 energy: 1 (-0.600000000000000,2.511614065458324E-002) nested omp? F energy: 16 (-0.286664808025843,0.222855097749120) energy: 11 (-0.474400802708484,0.222855097749120) energy: 21 (-6.327422567407816E-002,0.222855097749120) energy: 6 (-0.583474470069902,0.222855097749120) energy: 26 (0.144594885519059,0.222855097749120) energy: 30 (0.267302387313301,0.222855097749120) energy: 34 (0.331197016457007,0.222855097749120) energy: 42 (0.489952636567966,0.111427548874560) energy: 38 (0.476545823180105,0.222855097749120) energy: 2 (-0.600000000000000,0.111427548874560) energy: 17 (-0.243246760741898,0.222855097749120) energy: 22 (-1.880841869013596E-002,0.222855097749120) energy: 35 (0.336661647264647,0.222855097749120) energy: 12 (-0.441977057703257,0.222855097749120) energy: 31 (0.289322303092113,0.222855097749120) energy: 39 (0.489952636567966,0.206936876481326) energy: 27 (0.179921878271222,0.222855097749120) energy: 43 (0.489952636567966,7.959110633897150E-002) energy: 7 (-0.569472745537679,0.222855097749120) energy: 18 (-0.198780953757956,0.222855097749120) energy: 36 (0.355747187125027,0.222855097749120) energy: 3 (-0.600000000000000,0.197738957094537) energy: 23 (2.460962859380869E-002,0.222855097749120) energy: 44 (0.489952636567966,4.775466380338290E-002) energy: 40 (0.489952636567966,0.175100433945737) energy: 32 (0.307417566105645,0.222855097749120) energy: 28 (0.212345623276450,0.222855097749120) energy: 13 (-0.406650064951094,0.222855097749120) energy: 8 (-0.551377482524148,0.222855097749120) energy: 19 (-0.153682552128789,0.222855097749120) energy: 37 (0.416810090417617,0.222855097749120) energy: 4 (-0.598716826696681,0.222855097749120) energy: 24 (6.657453382719886E-002,0.222855097749120) energy: 45 (0.489952636567966,1.591822126779430E-002) energy: 41 (0.489952636567966,0.143263991410149) energy: 33 (0.321419290637868,0.222855097749120) energy: 29 (0.241563391010637,0.222855097749120) energy: 14 (-0.368749661780696,0.222855097749120) energy: 9 (-0.529357566745335,0.222855097749120) energy: 25 (0.106694482348662,0.222855097749120) energy: 20 (-0.108372627303246,0.222855097749120) energy: 5 (-0.593252195889041,0.222855097749120) energy: 15 (-0.328629713259233,0.222855097749120) energy: 10 (-0.503618570442671,0.222855097749120) nth = 10 atom: 5 NSRA: 2 energy: 1 (-0.600000000000000,2.511614065458324E-002) nested omp? F energy: 6 (-0.583474470069902,0.222855097749120) energy: 11 (-0.474400802708484,0.222855097749120) energy: 16 (-0.286664808025843,0.222855097749120) energy: 26 (0.144594885519059,0.222855097749120) energy: 21 (-6.327422567407816E-002,0.222855097749120) energy: 34 (0.331197016457007,0.222855097749120) energy: 42 (0.489952636567966,0.111427548874560) energy: 30 (0.267302387313301,0.222855097749120) energy: 38 (0.476545823180105,0.222855097749120) energy: 17 (-0.243246760741898,0.222855097749120) energy: 35 (0.336661647264647,0.222855097749120) energy: 22 (-1.880841869013596E-002,0.222855097749120) energy: 2 (-0.600000000000000,0.111427548874560) energy: 43 (0.489952636567966,7.959110633897150E-002) energy: 31 (0.289322303092113,0.222855097749120) energy: 39 (0.489952636567966,0.206936876481326) energy: 7 (-0.569472745537679,0.222855097749120) energy: 12 (-0.441977057703257,0.222855097749120) energy: 27 (0.179921878271222,0.222855097749120) energy: 23 (2.460962859380869E-002,0.222855097749120) energy: 18 (-0.198780953757956,0.222855097749120) energy: 36 (0.355747187125027,0.222855097749120) energy: 28 (0.212345623276450,0.222855097749120) energy: 44 (0.489952636567966,4.775466380338290E-002) energy: 32 (0.307417566105645,0.222855097749120) energy: 40 (0.489952636567966,0.175100433945737) energy: 3 (-0.600000000000000,0.197738957094537) energy: 13 (-0.406650064951094,0.222855097749120) energy: 8 (-0.551377482524148,0.222855097749120) energy: 24 (6.657453382719886E-002,0.222855097749120) energy: 19 (-0.153682552128789,0.222855097749120) energy: 37 (0.416810090417617,0.222855097749120) energy: 33 (0.321419290637868,0.222855097749120) energy: 4 (-0.598716826696681,0.222855097749120) energy: 41 (0.489952636567966,0.143263991410149) energy: 45 (0.489952636567966,1.591822126779430E-002) energy: 9 (-0.529357566745335,0.222855097749120) energy: 14 (-0.368749661780696,0.222855097749120) energy: 29 (0.241563391010637,0.222855097749120) energy: 25 (0.106694482348662,0.222855097749120) energy: 20 (-0.108372627303246,0.222855097749120) energy: 5 (-0.593252195889041,0.222855097749120) energy: 10 (-0.503618570442671,0.222855097749120) energy: 15 (-0.328629713259233,0.222855097749120) nth = 10 atom: 6 NSRA: 2 energy: 1 (-0.600000000000000,2.511614065458324E-002) nested omp? F energy: 16 (-0.286664808025843,0.222855097749120) energy: 6 (-0.583474470069902,0.222855097749120) energy: 11 (-0.474400802708484,0.222855097749120) energy: 21 (-6.327422567407816E-002,0.222855097749120) energy: 26 (0.144594885519059,0.222855097749120) energy: 34 (0.331197016457007,0.222855097749120) energy: 42 (0.489952636567966,0.111427548874560) energy: 38 (0.476545823180105,0.222855097749120) energy: 30 (0.267302387313301,0.222855097749120) energy: 17 (-0.243246760741898,0.222855097749120) energy: 35 (0.336661647264647,0.222855097749120) energy: 43 (0.489952636567966,7.959110633897150E-002) energy: 39 (0.489952636567966,0.206936876481326) energy: 22 (-1.880841869013596E-002,0.222855097749120) energy: 31 (0.289322303092113,0.222855097749120) energy: 2 (-0.600000000000000,0.111427548874560) energy: 7 (-0.569472745537679,0.222855097749120) energy: 27 (0.179921878271222,0.222855097749120) energy: 12 (-0.441977057703257,0.222855097749120) energy: 18 (-0.198780953757956,0.222855097749120) energy: 36 (0.355747187125027,0.222855097749120) energy: 3 (-0.600000000000000,0.197738957094537) energy: 44 (0.489952636567966,4.775466380338290E-002) energy: 8 (-0.551377482524148,0.222855097749120) energy: 23 (2.460962859380869E-002,0.222855097749120) energy: 40 (0.489952636567966,0.175100433945737) energy: 32 (0.307417566105645,0.222855097749120) energy: 28 (0.212345623276450,0.222855097749120) energy: 13 (-0.406650064951094,0.222855097749120) energy: 37 (0.416810090417617,0.222855097749120) energy: 19 (-0.153682552128789,0.222855097749120) energy: 4 (-0.598716826696681,0.222855097749120) energy: 45 (0.489952636567966,1.591822126779430E-002) energy: 9 (-0.529357566745335,0.222855097749120) energy: 24 (6.657453382719886E-002,0.222855097749120) energy: 41 (0.489952636567966,0.143263991410149) energy: 33 (0.321419290637868,0.222855097749120) energy: 29 (0.241563391010637,0.222855097749120) energy: 14 (-0.368749661780696,0.222855097749120) energy: 20 (-0.108372627303246,0.222855097749120) energy: 5 (-0.593252195889041,0.222855097749120) energy: 10 (-0.503618570442671,0.222855097749120) energy: 25 (0.106694482348662,0.222855097749120) energy: 15 (-0.328629713259233,0.222855097749120) TBREF: GREF for energy: 1 -0.60000000 0.02511614 TBREF: GREF for energy: 2 -0.60000000 0.11142755 TBREF: GREF for energy: 3 -0.60000000 0.19773896 TBREF: GREF for energy: 4 -0.59871683 0.22285510 TBREF: GREF for energy: 5 -0.59325220 0.22285510 TBREF: GREF for energy: 6 -0.58347447 0.22285510 TBREF: GREF for energy: 7 -0.56947275 0.22285510 TBREF: GREF for energy: 8 -0.55137748 0.22285510 TBREF: GREF for energy: 9 -0.52935757 0.22285510 TBREF: GREF for energy: 10 -0.50361857 0.22285510 TBREF: GREF for energy: 11 -0.47440080 0.22285510 TBREF: GREF for energy: 12 -0.44197706 0.22285510 TBREF: GREF for energy: 13 -0.40665006 0.22285510 TBREF: GREF for energy: 14 -0.36874966 0.22285510 TBREF: GREF for energy: 15 -0.32862971 0.22285510 TBREF: GREF for energy: 16 -0.28666481 0.22285510 TBREF: GREF for energy: 17 -0.24324676 0.22285510 TBREF: GREF for energy: 18 -0.19878095 0.22285510 TBREF: GREF for energy: 19 -0.15368255 0.22285510 TBREF: GREF for energy: 20 -0.10837263 0.22285510 TBREF: GREF for energy: 21 -0.06327423 0.22285510 TBREF: GREF for energy: 22 -0.01880842 0.22285510 TBREF: GREF for energy: 23 0.02460963 0.22285510 TBREF: GREF for energy: 24 0.06657453 0.22285510 TBREF: GREF for energy: 25 0.10669448 0.22285510 TBREF: GREF for energy: 26 0.14459489 0.22285510 TBREF: GREF for energy: 27 0.17992188 0.22285510 TBREF: GREF for energy: 28 0.21234562 0.22285510 TBREF: GREF for energy: 29 0.24156339 0.22285510 TBREF: GREF for energy: 30 0.26730239 0.22285510 TBREF: GREF for energy: 31 0.28932230 0.22285510 TBREF: GREF for energy: 32 0.30741757 0.22285510 TBREF: GREF for energy: 33 0.32141929 0.22285510 TBREF: GREF for energy: 34 0.33119702 0.22285510 TBREF: GREF for energy: 35 0.33666165 0.22285510 TBREF: GREF for energy: 36 0.35574719 0.22285510 TBREF: GREF for energy: 37 0.41681009 0.22285510 TBREF: GREF for energy: 38 0.47654582 0.22285510 TBREF: GREF for energy: 39 0.48995264 0.20693688 TBREF: GREF for energy: 40 0.48995264 0.17510043 TBREF: GREF for energy: 41 0.48995264 0.14326399 TBREF: GREF for energy: 42 0.48995264 0.11142755 TBREF: GREF for energy: 43 0.48995264 0.07959111 TBREF: GREF for energy: 44 0.48995264 0.04775466 TBREF: GREF for energy: 45 0.48995264 0.01591822 =============================================================================== < KKR1a finished > =============================================================================== =============================================================================== Inversion algorithm used : BANDED MATRIX (slab) =============================================================================== ************ IE = 1 ENERGY = -0.600000 0.025116 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 2 ENERGY = -0.600000 0.111428 KMESH = 3 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 3 ENERGY = -0.600000 0.197739 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 4 ENERGY = -0.598717 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 5 ENERGY = -0.593252 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 6 ENERGY = -0.583474 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 7 ENERGY = -0.569473 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 8 ENERGY = -0.551377 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 9 ENERGY = -0.529358 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 10 ENERGY = -0.503619 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 11 ENERGY = -0.474401 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 12 ENERGY = -0.441977 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 13 ENERGY = -0.406650 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 14 ENERGY = -0.368750 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 15 ENERGY = -0.328630 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 16 ENERGY = -0.286665 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 17 ENERGY = -0.243247 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 18 ENERGY = -0.198781 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 19 ENERGY = -0.153683 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 20 ENERGY = -0.108373 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 21 ENERGY = -0.063274 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 22 ENERGY = -0.018808 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 23 ENERGY = 0.024610 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 24 ENERGY = 0.066575 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 25 ENERGY = 0.106694 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 26 ENERGY = 0.144595 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 27 ENERGY = 0.179922 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 28 ENERGY = 0.212346 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 29 ENERGY = 0.241563 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 30 ENERGY = 0.267302 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 31 ENERGY = 0.289322 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 32 ENERGY = 0.307418 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 33 ENERGY = 0.321419 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 34 ENERGY = 0.331197 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 35 ENERGY = 0.336662 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 36 ENERGY = 0.355747 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 37 ENERGY = 0.416810 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 38 ENERGY = 0.476546 0.222855 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 39 ENERGY = 0.489953 0.206937 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 40 ENERGY = 0.489953 0.175100 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 41 ENERGY = 0.489953 0.143264 KMESH = 4 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||| ************ IE = 42 ENERGY = 0.489953 0.111428 KMESH = 3 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 43 ENERGY = 0.489953 0.079591 KMESH = 3 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 44 ENERGY = 0.489953 0.047755 KMESH = 2 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 45 ENERGY = 0.489953 0.015918 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||||||||||||||||||||||||||||||||||||||||||||||||||| =============================================================================== < KKR1b finished > =============================================================================== nth = 10 atom: 1 energy: 11 (-0.474400802708484,0.222855097749120) energy: 38 (0.476545823180105,0.222855097749120) energy: 21 (-6.327422567407816E-002,0.222855097749120) energy: 26 (0.144594885519059,0.222855097749120) energy: 30 (0.267302387313301,0.222855097749120) energy: 1 (-0.600000000000000,2.511614065458324E-002) energy: 6 (-0.583474470069902,0.222855097749120) energy: 16 (-0.286664808025843,0.222855097749120) energy: 42 (0.489952636567966,0.111427548874560) energy: 34 (0.331197016457007,0.222855097749120) energy: 35 (0.336661647264647,0.222855097749120) energy: 39 (0.489952636567966,0.206936876481326) energy: 2 (-0.600000000000000,0.111427548874560) energy: 31 (0.289322303092113,0.222855097749120) energy: 22 (-1.880841869013596E-002,0.222855097749120) energy: 12 (-0.441977057703257,0.222855097749120) energy: 43 (0.489952636567966,7.959110633897150E-002) energy: 17 (-0.243246760741898,0.222855097749120) energy: 7 (-0.569472745537679,0.222855097749120) energy: 27 (0.179921878271222,0.222855097749120) energy: 36 (0.355747187125027,0.222855097749120) energy: 3 (-0.600000000000000,0.197738957094537) energy: 40 (0.489952636567966,0.175100433945737) energy: 44 (0.489952636567966,4.775466380338290E-002) energy: 8 (-0.551377482524148,0.222855097749120) energy: 23 (2.460962859380869E-002,0.222855097749120) energy: 13 (-0.406650064951094,0.222855097749120) energy: 18 (-0.198780953757956,0.222855097749120) energy: 32 (0.307417566105645,0.222855097749120) energy: 28 (0.212345623276450,0.222855097749120) energy: 41 (0.489952636567966,0.143263991410149) energy: 37 (0.416810090417617,0.222855097749120) energy: 4 (-0.598716826696681,0.222855097749120) energy: 45 (0.489952636567966,1.591822126779430E-002) energy: 9 (-0.529357566745335,0.222855097749120) energy: 14 (-0.368749661780696,0.222855097749120) energy: 33 (0.321419290637868,0.222855097749120) energy: 24 (6.657453382719886E-002,0.222855097749120) energy: 19 (-0.153682552128789,0.222855097749120) energy: 29 (0.241563391010637,0.222855097749120) energy: 5 (-0.593252195889041,0.222855097749120) energy: 10 (-0.503618570442671,0.222855097749120) energy: 20 (-0.108372627303246,0.222855097749120) energy: 15 (-0.328629713259233,0.222855097749120) energy: 25 (0.106694482348662,0.222855097749120) moment 0 1.443061703763227E-020 -8.007662706784484E-021 2.371158824843178E-011 0.000000000000000E+000 0.000000000000000E+000 nth = 10 atom: 2 energy: 21 (-6.327422567407816E-002,0.222855097749120) energy: 34 (0.331197016457007,0.222855097749120) energy: 30 (0.267302387313301,0.222855097749120) energy: 1 (-0.600000000000000,2.511614065458324E-002) energy: 38 (0.476545823180105,0.222855097749120) energy: 42 (0.489952636567966,0.111427548874560) energy: 26 (0.144594885519059,0.222855097749120) energy: 11 (-0.474400802708484,0.222855097749120) energy: 16 (-0.286664808025843,0.222855097749120) energy: 6 (-0.583474470069902,0.222855097749120) energy: 39 (0.489952636567966,0.206936876481326) energy: 31 (0.289322303092113,0.222855097749120) energy: 22 (-1.880841869013596E-002,0.222855097749120) energy: 12 (-0.441977057703257,0.222855097749120) energy: 17 (-0.243246760741898,0.222855097749120) energy: 27 (0.179921878271222,0.222855097749120) energy: 35 (0.336661647264647,0.222855097749120) energy: 2 (-0.600000000000000,0.111427548874560) energy: 43 (0.489952636567966,7.959110633897150E-002) energy: 7 (-0.569472745537679,0.222855097749120) energy: 40 (0.489952636567966,0.175100433945737) energy: 18 (-0.198780953757956,0.222855097749120) energy: 32 (0.307417566105645,0.222855097749120) energy: 23 (2.460962859380869E-002,0.222855097749120) energy: 13 (-0.406650064951094,0.222855097749120) energy: 3 (-0.600000000000000,0.197738957094537) energy: 36 (0.355747187125027,0.222855097749120) energy: 28 (0.212345623276450,0.222855097749120) energy: 8 (-0.551377482524148,0.222855097749120) energy: 44 (0.489952636567966,4.775466380338290E-002) energy: 41 (0.489952636567966,0.143263991410149) energy: 19 (-0.153682552128789,0.222855097749120) energy: 37 (0.416810090417617,0.222855097749120) energy: 4 (-0.598716826696681,0.222855097749120) energy: 33 (0.321419290637868,0.222855097749120) energy: 24 (6.657453382719886E-002,0.222855097749120) energy: 14 (-0.368749661780696,0.222855097749120) energy: 29 (0.241563391010637,0.222855097749120) energy: 9 (-0.529357566745335,0.222855097749120) energy: 45 (0.489952636567966,1.591822126779430E-002) energy: 20 (-0.108372627303246,0.222855097749120) energy: 5 (-0.593252195889041,0.222855097749120) energy: 25 (0.106694482348662,0.222855097749120) energy: 15 (-0.328629713259233,0.222855097749120) energy: 10 (-0.503618570442671,0.222855097749120) moment 0 2.740042430790950E-019 7.365774786676894E-020 9.134500933427603E-010 0.000000000000000E+000 0.000000000000000E+000 nth = 10 atom: 3 energy: 38 (0.476545823180105,0.222855097749120) energy: 11 (-0.474400802708484,0.222855097749120) energy: 30 (0.267302387313301,0.222855097749120) energy: 21 (-6.327422567407816E-002,0.222855097749120) energy: 6 (-0.583474470069902,0.222855097749120) energy: 26 (0.144594885519059,0.222855097749120) energy: 1 (-0.600000000000000,2.511614065458324E-002) energy: 34 (0.331197016457007,0.222855097749120) energy: 16 (-0.286664808025843,0.222855097749120) energy: 42 (0.489952636567966,0.111427548874560) energy: 35 (0.336661647264647,0.222855097749120) energy: 17 (-0.243246760741898,0.222855097749120) energy: 2 (-0.600000000000000,0.111427548874560) energy: 43 (0.489952636567966,7.959110633897150E-002) energy: 7 (-0.569472745537679,0.222855097749120) energy: 12 (-0.441977057703257,0.222855097749120) energy: 31 (0.289322303092113,0.222855097749120) energy: 27 (0.179921878271222,0.222855097749120) energy: 22 (-1.880841869013596E-002,0.222855097749120) energy: 39 (0.489952636567966,0.206936876481326) energy: 36 (0.355747187125027,0.222855097749120) energy: 18 (-0.198780953757956,0.222855097749120) energy: 3 (-0.600000000000000,0.197738957094537) energy: 13 (-0.406650064951094,0.222855097749120) energy: 8 (-0.551377482524148,0.222855097749120) energy: 40 (0.489952636567966,0.175100433945737) energy: 32 (0.307417566105645,0.222855097749120) energy: 28 (0.212345623276450,0.222855097749120) energy: 23 (2.460962859380869E-002,0.222855097749120) energy: 44 (0.489952636567966,4.775466380338290E-002) energy: 37 (0.416810090417617,0.222855097749120) energy: 19 (-0.153682552128789,0.222855097749120) energy: 4 (-0.598716826696681,0.222855097749120) energy: 14 (-0.368749661780696,0.222855097749120) energy: 45 (0.489952636567966,1.591822126779430E-002) energy: 33 (0.321419290637868,0.222855097749120) energy: 29 (0.241563391010637,0.222855097749120) energy: 24 (6.657453382719886E-002,0.222855097749120) energy: 41 (0.489952636567966,0.143263991410149) energy: 9 (-0.529357566745335,0.222855097749120) energy: 20 (-0.108372627303246,0.222855097749120) energy: 5 (-0.593252195889041,0.222855097749120) energy: 15 (-0.328629713259233,0.222855097749120) energy: 25 (0.106694482348662,0.222855097749120) energy: 10 (-0.503618570442671,0.222855097749120) moment 0 -6.832552796269926E-018 -7.787189980187467E-018 -1.164918157492423E-007 0.000000000000000E+000 0.000000000000000E+000 nth = 10 atom: 4 energy: 21 (-6.327422567407816E-002,0.222855097749120) energy: 16 (-0.286664808025843,0.222855097749120) energy: 11 (-0.474400802708484,0.222855097749120) energy: 26 (0.144594885519059,0.222855097749120) energy: 34 (0.331197016457007,0.222855097749120) energy: 6 (-0.583474470069902,0.222855097749120) energy: 1 (-0.600000000000000,2.511614065458324E-002) energy: 30 (0.267302387313301,0.222855097749120) energy: 42 (0.489952636567966,0.111427548874560) energy: 38 (0.476545823180105,0.222855097749120) energy: 35 (0.336661647264647,0.222855097749120) energy: 2 (-0.600000000000000,0.111427548874560) energy: 17 (-0.243246760741898,0.222855097749120) energy: 43 (0.489952636567966,7.959110633897150E-002) energy: 7 (-0.569472745537679,0.222855097749120) energy: 12 (-0.441977057703257,0.222855097749120) energy: 31 (0.289322303092113,0.222855097749120) energy: 22 (-1.880841869013596E-002,0.222855097749120) energy: 39 (0.489952636567966,0.206936876481326) energy: 27 (0.179921878271222,0.222855097749120) energy: 36 (0.355747187125027,0.222855097749120) energy: 18 (-0.198780953757956,0.222855097749120) energy: 3 (-0.600000000000000,0.197738957094537) energy: 44 (0.489952636567966,4.775466380338290E-002) energy: 8 (-0.551377482524148,0.222855097749120) energy: 13 (-0.406650064951094,0.222855097749120) energy: 32 (0.307417566105645,0.222855097749120) energy: 40 (0.489952636567966,0.175100433945737) energy: 28 (0.212345623276450,0.222855097749120) energy: 23 (2.460962859380869E-002,0.222855097749120) energy: 37 (0.416810090417617,0.222855097749120) energy: 19 (-0.153682552128789,0.222855097749120) energy: 4 (-0.598716826696681,0.222855097749120) energy: 45 (0.489952636567966,1.591822126779430E-002) energy: 9 (-0.529357566745335,0.222855097749120) energy: 14 (-0.368749661780696,0.222855097749120) energy: 33 (0.321419290637868,0.222855097749120) energy: 41 (0.489952636567966,0.143263991410149) energy: 29 (0.241563391010637,0.222855097749120) energy: 24 (6.657453382719886E-002,0.222855097749120) energy: 20 (-0.108372627303246,0.222855097749120) energy: 5 (-0.593252195889041,0.222855097749120) energy: 10 (-0.503618570442671,0.222855097749120) energy: 15 (-0.328629713259233,0.222855097749120) energy: 25 (0.106694482348662,0.222855097749120) moment 0 -4.785883085898113E-018 -1.718551972824869E-017 -1.164918561613604E-007 0.000000000000000E+000 0.000000000000000E+000 nth = 10 atom: 5 energy: 38 (0.476545823180105,0.222855097749120) energy: 6 (-0.583474470069902,0.222855097749120) energy: 30 (0.267302387313301,0.222855097749120) energy: 26 (0.144594885519059,0.222855097749120) energy: 34 (0.331197016457007,0.222855097749120) energy: 11 (-0.474400802708484,0.222855097749120) energy: 1 (-0.600000000000000,2.511614065458324E-002) energy: 21 (-6.327422567407816E-002,0.222855097749120) energy: 16 (-0.286664808025843,0.222855097749120) energy: 42 (0.489952636567966,0.111427548874560) energy: 35 (0.336661647264647,0.222855097749120) energy: 17 (-0.243246760741898,0.222855097749120) energy: 2 (-0.600000000000000,0.111427548874560) energy: 43 (0.489952636567966,7.959110633897150E-002) energy: 39 (0.489952636567966,0.206936876481326) energy: 31 (0.289322303092113,0.222855097749120) energy: 12 (-0.441977057703257,0.222855097749120) energy: 7 (-0.569472745537679,0.222855097749120) energy: 22 (-1.880841869013596E-002,0.222855097749120) energy: 27 (0.179921878271222,0.222855097749120) energy: 36 (0.355747187125027,0.222855097749120) energy: 40 (0.489952636567966,0.175100433945737) energy: 3 (-0.600000000000000,0.197738957094537) energy: 18 (-0.198780953757956,0.222855097749120) energy: 44 (0.489952636567966,4.775466380338290E-002) energy: 23 (2.460962859380869E-002,0.222855097749120) energy: 13 (-0.406650064951094,0.222855097749120) energy: 32 (0.307417566105645,0.222855097749120) energy: 8 (-0.551377482524148,0.222855097749120) energy: 28 (0.212345623276450,0.222855097749120) energy: 41 (0.489952636567966,0.143263991410149) energy: 37 (0.416810090417617,0.222855097749120) energy: 4 (-0.598716826696681,0.222855097749120) energy: 19 (-0.153682552128789,0.222855097749120) energy: 45 (0.489952636567966,1.591822126779430E-002) energy: 24 (6.657453382719886E-002,0.222855097749120) energy: 14 (-0.368749661780696,0.222855097749120) energy: 33 (0.321419290637868,0.222855097749120) energy: 29 (0.241563391010637,0.222855097749120) energy: 9 (-0.529357566745335,0.222855097749120) energy: 20 (-0.108372627303246,0.222855097749120) energy: 5 (-0.593252195889041,0.222855097749120) energy: 25 (0.106694482348662,0.222855097749120) energy: 15 (-0.328629713259233,0.222855097749120) energy: 10 (-0.503618570442671,0.222855097749120) moment 0 8.699610319790743E-019 5.788122517075044E-019 9.134513145880874E-010 0.000000000000000E+000 0.000000000000000E+000 nth = 10 atom: 6 energy: 21 (-6.327422567407816E-002,0.222855097749120) energy: 30 (0.267302387313301,0.222855097749120) energy: 16 (-0.286664808025843,0.222855097749120) energy: 26 (0.144594885519059,0.222855097749120) energy: 11 (-0.474400802708484,0.222855097749120) energy: 6 (-0.583474470069902,0.222855097749120) energy: 1 (-0.600000000000000,2.511614065458324E-002) energy: 42 (0.489952636567966,0.111427548874560) energy: 34 (0.331197016457007,0.222855097749120) energy: 38 (0.476545823180105,0.222855097749120) energy: 43 (0.489952636567966,7.959110633897150E-002) energy: 17 (-0.243246760741898,0.222855097749120) energy: 2 (-0.600000000000000,0.111427548874560) energy: 39 (0.489952636567966,0.206936876481326) energy: 31 (0.289322303092113,0.222855097749120) energy: 22 (-1.880841869013596E-002,0.222855097749120) energy: 12 (-0.441977057703257,0.222855097749120) energy: 35 (0.336661647264647,0.222855097749120) energy: 27 (0.179921878271222,0.222855097749120) energy: 7 (-0.569472745537679,0.222855097749120) energy: 44 (0.489952636567966,4.775466380338290E-002) energy: 18 (-0.198780953757956,0.222855097749120) energy: 40 (0.489952636567966,0.175100433945737) energy: 3 (-0.600000000000000,0.197738957094537) energy: 32 (0.307417566105645,0.222855097749120) energy: 23 (2.460962859380869E-002,0.222855097749120) energy: 13 (-0.406650064951094,0.222855097749120) energy: 36 (0.355747187125027,0.222855097749120) energy: 28 (0.212345623276450,0.222855097749120) energy: 8 (-0.551377482524148,0.222855097749120) energy: 45 (0.489952636567966,1.591822126779430E-002) energy: 19 (-0.153682552128789,0.222855097749120) energy: 4 (-0.598716826696681,0.222855097749120) energy: 41 (0.489952636567966,0.143263991410149) energy: 33 (0.321419290637868,0.222855097749120) energy: 37 (0.416810090417617,0.222855097749120) energy: 24 (6.657453382719886E-002,0.222855097749120) energy: 14 (-0.368749661780696,0.222855097749120) energy: 29 (0.241563391010637,0.222855097749120) energy: 9 (-0.529357566745335,0.222855097749120) energy: 20 (-0.108372627303246,0.222855097749120) energy: 5 (-0.593252195889041,0.222855097749120) energy: 15 (-0.328629713259233,0.222855097749120) energy: 25 (0.106694482348662,0.222855097749120) energy: 10 (-0.503618570442671,0.222855097749120) moment 0 3.885534259376914E-020 1.106552638771731E-020 2.371147722612932E-011 0.000000000000000E+000 0.000000000000000E+000 ############################################################################## l-decomposed valence charges and magnetic moments ############################################################################## ATOM Ne spin dn Ne spin up m_spin m_orb spin dn spin up ======================================================================== 1 s = 0.00133519 0.00133519 0.0000 0.0000 0.0000 0.0000 p = 0.00057362 0.00057362 0.0000 0.0000 0.0000 -0.0000 d = 0.00010645 0.00010645 0.0000 0.0000 0.0000 -0.0000 ns -0.00000222 -0.00000222 0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 0.00201304 0.00201304 0.0000 0.0000 0.0000 -0.0000 0.00402607 0.0000 ================================================================== 2 s = 0.05815774 0.05815775 0.0000 0.0000 0.0000 0.0000 p = 0.03949071 0.03949071 0.0000 0.0000 -0.0001 0.0001 d = 0.01717155 0.01717155 -0.0000 0.0000 -0.0001 0.0001 ns 0.00011076 0.00011076 0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 0.11493076 0.11493077 0.0000 0.0000 -0.0002 0.0002 0.22986153 0.0000 ================================================================== 3 s = 0.29822692 0.29822692 0.0000 0.0000 0.0000 0.0000 p = 0.26185378 0.26185378 0.0000 -0.0000 0.0029 -0.0029 d = 3.25778730 3.25778718 -0.0000 -0.0000 0.0916 -0.0916 ns -0.00377405 -0.00377405 -0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 3.81409395 3.81409383 -0.0000 -0.0000 0.0946 -0.0946 7.62818778 -0.0000 ================================================================== 4 s = 0.29822692 0.29822692 0.0000 0.0000 0.0000 0.0000 p = 0.26185378 0.26185378 0.0000 -0.0000 0.0029 -0.0029 d = 3.25778730 3.25778718 -0.0000 -0.0000 0.0916 -0.0916 ns -0.00377405 -0.00377405 -0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 3.81409395 3.81409383 -0.0000 -0.0000 0.0946 -0.0946 7.62818778 -0.0000 ================================================================== 5 s = 0.05815774 0.05815775 0.0000 0.0000 0.0000 0.0000 p = 0.03949071 0.03949071 0.0000 0.0000 -0.0001 0.0001 d = 0.01717155 0.01717155 -0.0000 0.0000 -0.0001 0.0001 ns 0.00011076 0.00011076 0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 0.11493076 0.11493077 0.0000 0.0000 -0.0002 0.0002 0.22986153 0.0000 ================================================================== 6 s = 0.00133519 0.00133519 0.0000 0.0000 0.0000 0.0000 p = 0.00057362 0.00057362 0.0000 0.0000 0.0000 -0.0000 d = 0.00010645 0.00010645 0.0000 0.0000 0.0000 -0.0000 ns -0.00000222 -0.00000222 0.0000 0.0000 0.0000 0.0000 --------------------------------------------------------------- TOT 0.00201304 0.00201304 0.0000 0.0000 0.0000 -0.0000 0.00402607 0.0000 ############################################################################## Sum of valence charges of atoms (local summation) 15.7241507562320 ############################################################################## CORE STATES ############################################################################## nuclear charge 0.000000 core charge = 0.000000 nuclear charge 0.000000 core charge = 0.000000 nuclear charge 26.000000 core charge = 18.000000 nuclear charge 26.000000 core charge = 18.000000 nuclear charge 0.000000 core charge = 0.000000 nuclear charge 0.000000 core charge = 0.000000 ############################################################################## =============================================================================== < KKR1c finished > =============================================================================== ******************************************************************************* ****** ITERATION : 10 OUT OF 10 ****** ******************************************************************************* Atom 1 charge in wigner seitz cell = 0.004026 spin moment in wigner seitz cell = 0.000000 ============================================================================= Atom 2 charge in wigner seitz cell = 0.229862 spin moment in wigner seitz cell = 0.000000 ============================================================================= Atom 3 charge in wigner seitz cell = 25.628189 spin moment in wigner seitz cell = -0.000000 ============================================================================= Atom 4 charge in wigner seitz cell = 25.628189 spin moment in wigner seitz cell = -0.000000 ============================================================================= Atom 5 charge in wigner seitz cell = 0.229862 spin moment in wigner seitz cell = 0.000000 ============================================================================= Atom 6 charge in wigner seitz cell = 0.004026 spin moment in wigner seitz cell = 0.000000 +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ITERATION 10 charge neutrality in unit cell = -0.275847 TOTAL mag. moment in unit cell = -0.000000 old E Fermi 0.4899526366 Delta E_F = -0.30583311E-02 new E FERMI 0.4930109676 DOS(E_F) = 15.032559 +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ =============================================================================== INTERFACE MADELUNG POTENTIALS ATOM Delta_Q MONOPOLE DIPOLE --------------------------------------------- 1 0.004026 1.024470D-01 1.257305D-03 2 0.229862 -1.577559D-01 5.100194D-02 3 -0.371811 -8.287275D-03 3.557017D-02 4 -0.371811 -8.287275D-03 -3.557017D-02 5 0.229862 -1.577559D-01 -5.100194D-02 6 0.004026 1.024470D-01 -1.257305D-03 --------------------------------------------- =============================================================================== in espcb: 1 0 5 3 in espcb: 2 0 5 3 in espcb: 3 0 5 3 in espcb: 4 1 5 3 in espcb: 5 1 5 3 in espcb: 1 0 6 3 in espcb: 2 0 6 3 in espcb: 3 0 6 3 in espcb: 4 1 6 3 in espcb: 5 1 6 3 in espcb: 1 0 7 4 in espcb: 2 0 7 4 in espcb: 3 0 7 4 in espcb: 4 1 7 4 in espcb: 5 1 7 4 in espcb: 1 0 8 4 in espcb: 2 0 8 4 in espcb: 3 0 8 4 in espcb: 4 1 8 4 in espcb: 5 1 8 4 SPHERE : read LEBEDEV mesh Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Vacancies are ignored for VBC VOL INT. 54.244587223 VAV INT. -49.049875818 VMT ZERO 0.904235396 =============================================================================== MIXSTR 1.000000000000000E-002 rms-error for atom 1 :v+ + v- = 3.1221D-01 , v+ - v- = 6.0299D-12 rms-error non spherical contribution for atom 1 :v+ + v- = 3.2853D-02 , v+ - v- = 5.9754D-12 rms-error for atom 2 :v+ + v- = 9.2203D-02 , v+ - v- = 6.6209D-11 rms-error non spherical contribution for atom 2 :v+ + v- = 1.3124D-01 , v+ - v- = 6.4303D-11 rms-error for atom 3 :v+ + v- = 1.5861D-01 , v+ - v- = 5.9049D-07 rms-error non spherical contribution for atom 3 :v+ + v- = 1.4351D-01 , v+ - v- = 2.8750D-10 rms-error for atom 4 :v+ + v- = 1.5861D-01 , v+ - v- = 5.9049D-07 rms-error non spherical contribution for atom 4 :v+ + v- = 1.4351D-01 , v+ - v- = 2.8750D-10 rms-error for atom 5 :v+ + v- = 9.2203D-02 , v+ - v- = 6.6209D-11 rms-error non spherical contribution for atom 5 :v+ + v- = 1.3124D-01 , v+ - v- = 6.4304D-11 rms-error for atom 6 :v+ + v- = 3.1221D-01 , v+ - v- = 6.0298D-12 rms-error non spherical contribution for atom 6 :v+ + v- = 3.2853D-02 , v+ - v- = 5.9753D-12 ------------------------------------------------------------------------------- ITERATION 10 average rms-error : v+ + v- = 2.3807D-01 v+ - v- = 3.4092D-07 ------------------------------------------------------------------------------- mixing factor used : 1.00D-02 =============================================================================== ================================ TOTAL ENERGIES =============================== Total energies atom 1 ----------------------- single particle energies spin down core contribution : s = 0.00000000 valence contribution : s = 0.01184393 p = 0.00023985 d = 0.00005125 ns -0.00000172 single particle energies spin up core contribution : s = 0.00000000 valence contribution : s = 0.01184393 p = 0.00023985 d = 0.00005125 ns -0.00000172 -------------------------------------------------------------------- total contribution of the single particle energies : 0.02426663 band energy per atom : 0.0242666255 coulomb contribution : 0 0.00023051 1 -0.00000354 2 -0.00000101 3 -0.00000010 4 -0.00000024 -------------------------------------------------------------------- tot. coulomb contribution : 0.00022563 ex.-cor. contribution : 0 -0.00031565 1 -0.00010947 2 -0.00000413 3 0.00000100 4 0.00000029 -------------------------------------------------------------------- tot. ex.-cor. contribution : -0.00042797 eff. pot. contribution : -0.00244915 total double counting contribution : -0.00265149 Total contribution of atom 1 = 0.02161514 ---------------------------------------------------------------------- Total energies atom 2 ----------------------- single particle energies spin down core contribution : s = 0.00000000 valence contribution : s = 0.03418035 p = 0.01496715 d = 0.00654427 ns 0.00005577 single particle energies spin up core contribution : s = 0.00000000 valence contribution : s = 0.03418035 p = 0.01496715 d = 0.00654427 ns 0.00005577 -------------------------------------------------------------------- total contribution of the single particle energies : 0.11149507 band energy per atom : 0.1114950676 coulomb contribution : 0 0.00459903 1 -0.00672370 2 -0.00082568 3 0.00004428 4 0.00000793 -------------------------------------------------------------------- tot. coulomb contribution : -0.00289814 ex.-cor. contribution : 0 -0.05737901 1 -0.01803600 2 -0.00084151 3 0.00008035 4 -0.00006274 -------------------------------------------------------------------- tot. ex.-cor. contribution : -0.07623891 eff. pot. contribution : -0.11843363 total double counting contribution : -0.19757067 Total contribution of atom 2 = -0.08607561 ---------------------------------------------------------------------- Total energies atom 3 ----------------------- single particle energies spin down core contribution : s = -578.21858805 p = -161.58391952 valence contribution : s = 0.07548172 p = 0.08692979 d = 1.24239047 ns -0.00095034 single particle energies spin up core contribution : s = -578.21859277 p = -161.58391950 valence contribution : s = 0.07548172 p = 0.08692979 d = 1.24239042 ns -0.00095034 -------------------------------------------------------------------- total contribution of the single particle energies : -1476.79731660 band energy per atom : 2.8077032446 coulomb contribution : 0 1073.16611671 1 -0.00076249 2 -0.00035418 3 0.00007353 4 0.00091476 -------------------------------------------------------------------- tot. coulomb contribution : 1073.16598834 ex.-cor. contribution : 0 -107.42534179 1 -0.00858970 2 -0.00245657 3 -0.00065047 4 0.00318524 -------------------------------------------------------------------- tot. ex.-cor. contribution : -107.43385329 eff. pot. contribution : -2029.82891516 total double counting contribution : -1064.09678012 Total contribution of atom 3 = -2540.89409672 ---------------------------------------------------------------------- Total energies atom 4 ----------------------- single particle energies spin down core contribution : s = -578.21858805 p = -161.58391952 valence contribution : s = 0.07548172 p = 0.08692979 d = 1.24239047 ns -0.00095034 single particle energies spin up core contribution : s = -578.21859277 p = -161.58391950 valence contribution : s = 0.07548172 p = 0.08692979 d = 1.24239042 ns -0.00095034 -------------------------------------------------------------------- total contribution of the single particle energies : -1476.79731660 band energy per atom : 2.8077032446 coulomb contribution : 0 1073.16611671 1 -0.00076249 2 -0.00035418 3 0.00007353 4 0.00091476 -------------------------------------------------------------------- tot. coulomb contribution : 1073.16598834 ex.-cor. contribution : 0 -107.42534179 1 -0.00858970 2 -0.00245657 3 -0.00065047 4 0.00318524 -------------------------------------------------------------------- tot. ex.-cor. contribution : -107.43385329 eff. pot. contribution : -2029.82891516 total double counting contribution : -1064.09678012 Total contribution of atom 4 = -2540.89409672 ---------------------------------------------------------------------- Total energies atom 5 ----------------------- single particle energies spin down core contribution : s = 0.00000000 valence contribution : s = 0.03418035 p = 0.01496715 d = 0.00654427 ns 0.00005577 single particle energies spin up core contribution : s = 0.00000000 valence contribution : s = 0.03418035 p = 0.01496715 d = 0.00654427 ns 0.00005577 -------------------------------------------------------------------- total contribution of the single particle energies : 0.11149507 band energy per atom : 0.1114950676 coulomb contribution : 0 0.00459903 1 -0.00672370 2 -0.00082568 3 0.00004428 4 0.00000793 -------------------------------------------------------------------- tot. coulomb contribution : -0.00289814 ex.-cor. contribution : 0 -0.05737901 1 -0.01803600 2 -0.00084151 3 0.00008035 4 -0.00006274 -------------------------------------------------------------------- tot. ex.-cor. contribution : -0.07623891 eff. pot. contribution : -0.11843363 total double counting contribution : -0.19757067 Total contribution of atom 5 = -0.08607561 ---------------------------------------------------------------------- Total energies atom 6 ----------------------- single particle energies spin down core contribution : s = 0.00000000 valence contribution : s = 0.01184393 p = 0.00023985 d = 0.00005125 ns -0.00000172 single particle energies spin up core contribution : s = 0.00000000 valence contribution : s = 0.01184393 p = 0.00023985 d = 0.00005125 ns -0.00000172 -------------------------------------------------------------------- total contribution of the single particle energies : 0.02426663 band energy per atom : 0.0242666255 coulomb contribution : 0 0.00023051 1 -0.00000354 2 -0.00000101 3 -0.00000010 4 -0.00000024 -------------------------------------------------------------------- tot. coulomb contribution : 0.00022563 ex.-cor. contribution : 0 -0.00031565 1 -0.00010947 2 -0.00000413 3 0.00000100 4 0.00000029 -------------------------------------------------------------------- tot. ex.-cor. contribution : -0.00042797 eff. pot. contribution : -0.00244915 total double counting contribution : -0.00265149 Total contribution of atom 6 = 0.02161514 ---------------------------------------------------------------------- sum of band energies : 5.8869298753 ---------------------------------------------------------------------- ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TOTAL ENERGY in ryd. : -5081.91711436 eV : -69143.54787460 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PK!D-D-2masci_tools/tests/files/kkr/outputfiles/out_kkr_Cu !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!! Most output written to output.myrank.txt files !!! !!! please check these files as well !!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ******************************************************************************* Screened Korringa-Kohn-Rostoker Electronic Structure Code for Bulk and Interfaces Juelich-Munich 2001 - 2016 Code version: v2.2-22-g4f8f5ff Compile options: openmp-mac -O2 -r8 -module ./OBJ -sox -traceback -mkl -Wl,-stack_size,0x40000000,-stack_addr,0xf0000000 serial number for files:kkrjm_v2.2-22-g4f8f5ff_openmp-mac_20171110154302 ******************************************************************************* Number of OpenMP threads used: 1 ******************************************************************************* Calling MADELUNG3D Exited MADELUNG3D ++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++ SCF ITERATIONS START +++ ++++++++++++++++++++++++++++++++++++++++++++++++++++++ started on 2017/11/10 at 15:43: 2 Ne TOT 11.31106305 ITERATION 1 charge neutrality in unit cell = 0.311063 new E FERMI 0.3592410000 DOS(E_F) = 4.400278 ITERATION 1 average rms-error : v+ + v- = 2.5994D-01 TOTAL ENERGY in ryd. : -3304.95944325 Iteration finished on 2017/11/10 at 15:43: 2 Ne TOT 11.09886261 ITERATION 2 charge neutrality in unit cell = 0.098863 new E FERMI 0.3461565216 DOS(E_F) = 7.555717 ITERATION 2 average rms-error : v+ + v- = 2.2834D-01 TOTAL ENERGY in ryd. : -3304.92140018 Iteration finished on 2017/11/10 at 15:43: 2 Ne TOT 10.99344462 ITERATION 3 charge neutrality in unit cell = -0.006555 new E FERMI 0.3468013500 DOS(E_F) = 10.166084 ITERATION 3 average rms-error : v+ + v- = 2.2617D-01 TOTAL ENERGY in ryd. : -3304.92019209 Iteration finished on 2017/11/10 at 15:43: 2 Ne TOT 10.96788685 ITERATION 4 charge neutrality in unit cell = -0.032113 new E FERMI 0.3497774303 DOS(E_F) = 10.790419 ITERATION 4 average rms-error : v+ + v- = 2.2243D-01 TOTAL ENERGY in ryd. : -3304.92212018 Iteration finished on 2017/11/10 at 15:43: 2 Ne TOT 10.96237786 ITERATION 5 charge neutrality in unit cell = -0.037622 new E FERMI 0.3531926948 DOS(E_F) = 11.015880 ITERATION 5 average rms-error : v+ + v- = 2.1833D-01 TOTAL ENERGY in ryd. : -3304.92441361 Iteration finished on 2017/11/10 at 15:43: 3 Ne TOT 10.96142249 ITERATION 6 charge neutrality in unit cell = -0.038578 new E FERMI 0.3566531171 DOS(E_F) = 11.148209 ITERATION 6 average rms-error : v+ + v- = 2.1425D-01 TOTAL ENERGY in ryd. : -3304.92661303 Iteration finished on 2017/11/10 at 15:43: 3 Ne TOT 10.96170226 ITERATION 7 charge neutrality in unit cell = -0.038298 new E FERMI 0.3600570343 DOS(E_F) = 11.251078 ITERATION 7 average rms-error : v+ + v- = 2.1028D-01 TOTAL ENERGY in ryd. : -3304.92864546 Iteration finished on 2017/11/10 at 15:43: 3 Ne TOT 10.96232636 ITERATION 8 charge neutrality in unit cell = -0.037674 new E FERMI 0.3633786948 DOS(E_F) = 11.341811 ITERATION 8 average rms-error : v+ + v- = 2.0644D-01 TOTAL ENERGY in ryd. : -3304.93050498 Iteration finished on 2017/11/10 at 15:43: 3 Ne TOT 10.96304067 ITERATION 9 charge neutrality in unit cell = -0.036959 new E FERMI 0.3666135133 DOS(E_F) = 11.425472 ITERATION 9 average rms-error : v+ + v- = 2.0274D-01 TOTAL ENERGY in ryd. : -3304.93220105 Iteration finished on 2017/11/10 at 15:43: 3 Ne TOT 10.96377191 ITERATION 10 charge neutrality in unit cell = -0.036228 new E FERMI 0.3697627833 DOS(E_F) = 11.503646 ITERATION 10 average rms-error : v+ + v- = 1.9916D-01 TOTAL ENERGY in ryd. : -3304.93374658 Iteration finished on 2017/11/10 at 15:43: 3 Ne TOT 10.96449915 ITERATION 11 charge neutrality in unit cell = -0.035501 new E FERMI 0.3728293004 DOS(E_F) = 11.576929 ITERATION 11 average rms-error : v+ + v- = 1.9571D-01 TOTAL ENERGY in ryd. : -3304.93515436 Iteration finished on 2017/11/10 at 15:43: 3 Ne TOT 10.96521663 ITERATION 12 charge neutrality in unit cell = -0.034783 new E FERMI 0.3758161113 DOS(E_F) = 11.645655 ITERATION 12 average rms-error : v+ + v- = 1.9237D-01 TOTAL ENERGY in ryd. : -3304.93643656 Iteration finished on 2017/11/10 at 15:43: 3 Ne TOT 10.96592294 ITERATION 13 charge neutrality in unit cell = -0.034077 new E FERMI 0.3787261689 DOS(E_F) = 11.710097 ITERATION 13 average rms-error : v+ + v- = 1.8914D-01 TOTAL ENERGY in ryd. : -3304.93760445 Iteration finished on 2017/11/10 at 15:43: 3 Ne TOT 10.96661781 ITERATION 14 charge neutrality in unit cell = -0.033382 new E FERMI 0.3815622542 DOS(E_F) = 11.770517 ITERATION 14 average rms-error : v+ + v- = 1.8602D-01 TOTAL ENERGY in ryd. : -3304.93866839 Iteration finished on 2017/11/10 at 15:43: 4 Ne TOT 10.96730114 ITERATION 15 charge neutrality in unit cell = -0.032699 new E FERMI 0.3843269770 DOS(E_F) = 11.827175 ITERATION 15 average rms-error : v+ + v- = 1.8300D-01 TOTAL ENERGY in ryd. : -3304.93963786 Iteration finished on 2017/11/10 at 15:43: 4 Ne TOT 10.96797277 ITERATION 16 charge neutrality in unit cell = -0.032027 new E FERMI 0.3870227981 DOS(E_F) = 11.880325 ITERATION 16 average rms-error : v+ + v- = 1.8008D-01 TOTAL ENERGY in ryd. : -3304.94052152 Iteration finished on 2017/11/10 at 15:43: 4 Ne TOT 10.96863244 ITERATION 17 charge neutrality in unit cell = -0.031368 new E FERMI 0.3896520529 DOS(E_F) = 11.930209 ITERATION 17 average rms-error : v+ + v- = 1.7724D-01 TOTAL ENERGY in ryd. : -3304.94132723 Iteration finished on 2017/11/10 at 15:43: 4 Ne TOT 10.96927980 ITERATION 18 charge neutrality in unit cell = -0.030720 new E FERMI 0.3922169730 DOS(E_F) = 11.977058 ITERATION 18 average rms-error : v+ + v- = 1.7450D-01 TOTAL ENERGY in ryd. : -3304.94206215 Iteration finished on 2017/11/10 at 15:43: 4 Ne TOT 10.96991448 ITERATION 19 charge neutrality in unit cell = -0.030086 new E FERMI 0.3947197020 DOS(E_F) = 12.021085 ITERATION 19 average rms-error : v+ + v- = 1.7183D-01 TOTAL ENERGY in ryd. : -3304.94273278 Iteration finished on 2017/11/10 at 15:43: 4 Ne TOT 10.97053611 ITERATION 20 charge neutrality in unit cell = -0.029464 new E FERMI 0.3971623078 DOS(E_F) = 12.062484 ITERATION 20 average rms-error : v+ + v- = 1.6925D-01 TOTAL ENERGY in ryd. : -3304.94334500 Iteration finished on 2017/11/10 at 15:43: 4 Ne TOT 10.97114434 ITERATION 21 charge neutrality in unit cell = -0.028856 new E FERMI 0.3995467904 DOS(E_F) = 12.101436 ITERATION 21 average rms-error : v+ + v- = 1.6674D-01 TOTAL ENERGY in ryd. : -3304.94390415 Iteration finished on 2017/11/10 at 15:43: 4 Ne TOT 10.97173889 ITERATION 22 charge neutrality in unit cell = -0.028261 new E FERMI 0.4018750877 DOS(E_F) = 12.138102 ITERATION 22 average rms-error : v+ + v- = 1.6430D-01 TOTAL ENERGY in ryd. : -3304.94441506 Iteration finished on 2017/11/10 at 15:43: 4 Ne TOT 10.97231954 ITERATION 23 charge neutrality in unit cell = -0.027680 new E FERMI 0.4041490787 DOS(E_F) = 12.172632 ITERATION 23 average rms-error : v+ + v- = 1.6192D-01 TOTAL ENERGY in ryd. : -3304.94488212 Iteration finished on 2017/11/10 at 15:43: 5 Ne TOT 10.97288615 ITERATION 24 charge neutrality in unit cell = -0.027114 new E FERMI 0.4063705859 DOS(E_F) = 12.205160 ITERATION 24 average rms-error : v+ + v- = 1.5961D-01 TOTAL ENERGY in ryd. : -3304.94530929 Iteration finished on 2017/11/10 at 15:43: 5 Ne TOT 10.97343862 ITERATION 25 charge neutrality in unit cell = -0.026561 new E FERMI 0.4085413769 DOS(E_F) = 12.235806 ITERATION 25 average rms-error : v+ + v- = 1.5737D-01 TOTAL ENERGY in ryd. : -3304.94570018 Iteration finished on 2017/11/10 at 15:43: 5 Ne TOT 10.97397695 ITERATION 26 charge neutrality in unit cell = -0.026023 new E FERMI 0.4106631649 DOS(E_F) = 12.264682 ITERATION 26 average rms-error : v+ + v- = 1.5518D-01 TOTAL ENERGY in ryd. : -3304.94605806 Iteration finished on 2017/11/10 at 15:43: 5 Ne TOT 10.97450116 ITERATION 27 charge neutrality in unit cell = -0.025499 new E FERMI 0.4127376098 DOS(E_F) = 12.291887 ITERATION 27 average rms-error : v+ + v- = 1.5304D-01 TOTAL ENERGY in ryd. : -3304.94638588 Iteration finished on 2017/11/10 at 15:43: 5 Ne TOT 10.97501135 ITERATION 28 charge neutrality in unit cell = -0.024989 new E FERMI 0.4147663184 DOS(E_F) = 12.317515 ITERATION 28 average rms-error : v+ + v- = 1.5096D-01 TOTAL ENERGY in ryd. : -3304.94668632 Iteration finished on 2017/11/10 at 15:43: 5 Ne TOT 10.97550767 ITERATION 29 charge neutrality in unit cell = -0.024492 new E FERMI 0.4167508451 DOS(E_F) = 12.341650 ITERATION 29 average rms-error : v+ + v- = 1.4894D-01 TOTAL ENERGY in ryd. : -3304.94696184 Iteration finished on 2017/11/10 at 15:43: 5 Ne TOT 10.97599029 ITERATION 30 charge neutrality in unit cell = -0.024010 new E FERMI 0.4186926922 DOS(E_F) = 12.364368 ITERATION 30 average rms-error : v+ + v- = 1.4696D-01 TOTAL ENERGY in ryd. : -3304.94721464 ++++++ NUMBER OF SCF STEPS EXHAUSTED ++++++ ******************************************************************************* Iteration finished on 2017/11/10 at 15:43: 5 PK!ڸ6masci_tools/tests/files/kkr/parse_Nan_result/inputcardRUNOPT ewald2d ALATBASIS= 5.239689 BRAVAIS 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 1.414214 NAEZ= 20 0.500000 0.500000 -2.121320 0.000000 0.000000 -1.414214 0.500000 0.500000 -0.707107 0.000000 0.000000 0.000000 0.500000 0.500000 0.707107 0.000000 0.000000 1.414214 0.500000 0.500000 2.121320 0.000000 0.000000 2.828427 0.500000 0.500000 3.568678 0.000000 0.000000 4.305638 0.500000 0.500000 5.039766 0.000000 0.000000 5.771983 0.500000 0.500000 6.506027 0.000000 0.000000 7.242840 0.500000 0.500000 8.002788 0.000000 0.000000 8.598179 0.500000 0.500000 9.193570 0.000000 0.000000 9.953517 0.500000 0.500000 10.690330 0.000000 0.000000 11.424375 CARTESIAN= True INTERFACE= True = 1 0.000000 0.000000 -2.828427 ZPERIODL= 0.500000 0.500000 -0.707107 = 1 0.500000 0.500000 12.156591 ZPERIODR= 0.500000 0.500000 0.707107 KSHAPE= 0 1 2 3 3 3 1 2 4 5 6 7 8 9 10 11 12 13 14 15 16 0.000000 0.000000 0.000000 78.000000 78.000000 78.000000 78.000000 78.000000 78.000000 78.000000 78.000000 78.000000 78.000000 78.000000 78.000000 27.000000 0.000000 0.000000 0.000000 0.000000 NSPIN= 1 LINIPOL= True HFIELD= 0.020000 XINIPOL= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 LMAX= 2 BZDIVIDE= 10 10 10 EMIN= -0.500000 TEMPR= 1400.000000 NPT1= 3 NPT2= 11 NPT3= 3 NPOL= 7 RCLUSTZ= 2.873000 INS= 0 RMAX= 7.000000 GMAX= 65.000000 NSTEPS= 50 IMIX= 0 STRMIX= 0.030000 BRYMIX= 0.050000 QBOUND= 8.000000e-03 PK! z4masci_tools/tests/files/kkr/parse_Nan_result/out_kkr !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!! Most output written to output.myrank.txt files !!! !!! please check these files as well !!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ******************************************************************************* Screened Korringa-Kohn-Rostoker Electronic Structure Code for Bulk and Interfaces Juelich-Munich 2001 - 2016 Code version: v2.2-62-g7801b9a Compile options: mpi -O2 -r8 -module ./OBJ -sox -traceback -L/usr/local/intel/mkl/lib/intel64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core serial number for files:kkrjm_v2.2-62-g7801b9a_mpi_20180115094957 ******************************************************************************* Number of MPI ranks used: 12 ******************************************************************************* WARNING: HFIELD>0.0 found, set KHFIELD to 1 Calling MADELUNG2D Exited MADELUNG2D ++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++ SCF ITERATIONS START +++ ++++++++++++++++++++++++++++++++++++++++++++++++++++++ started on 2018/ 1/15 at 9:49:58 Ne TOT 0.00006643 TOT 0.00525539 TOT 0.31524343 TOT 10.60468059 TOT 10.68839751 TOT 10.69315902 TOT 10.68761190 TOT 10.73626239 TOT 10.77184423 TOT 10.76170124 TOT 10.75428783 TOT 10.75524588 TOT 10.75599366 TOT 10.78461556 TOT 10.27021876 TOT 4.53562300 TOT 0.13647101 TOT 0.00250364 TOT 0.00001179 TOT -0.00005136 ITERATION 1 charge neutrality in unit cell = 4.259142 new E FERMI 0.3733797194 DOS(E_F) = 5.938357 ITERATION 1 average rms-error : v+ + v- = 6.2735D+01 TOTAL ENERGY in ryd. : -444116.42166978 Iteration finished on 2018/ 1/15 at 9:50:36 Ne TOT 0.00000137 TOT 0.00000175 TOT 0.00000012 TOT -0.00001383 TOT -0.00001728 TOT -0.00001970 TOT -0.00001808 TOT 0.00016686 TOT 0.02005175 TOT 0.84246680 TOT 9.38150714 TOT 11.01763643 TOT 3.27121061 TOT 3.41402184 TOT 2.96914095 TOT 3.73836570 TOT 4.44212859 TOT 4.98373019 TOT 5.24368650 TOT 5.41213857 ITERATION 2 charge neutrality in unit cell = -74.263814 new E FERMI 0.4072958582 DOS(E_F) = 3.053907 ITERATION 2 average rms-error : v+ + v- = 5.4479D+02 TOTAL ENERGY in ryd. : -441015.03677031 Iteration finished on 2018/ 1/15 at 9:51:14 Ne TOT 0.00000752 TOT 0.00015945 TOT 0.24466806 TOT 3.26082150 TOT 1.61513765 TOT 2.29394910 TOT 2.50999906 TOT 2.56955630 TOT 2.15999668 TOT 2.44655804 TOT 3.06585904 TOT 0.21686760 TOT 2.70712224 TOT 0.00045153 TOT 0.00000981 TOT 0.00000462 TOT 0.00000538 TOT 0.00001100 TOT 0.00000704 TOT 0.00000918 ITERATION 3 charge neutrality in unit cell = NaN new E FERMI 0.3572958582 DOS(E_F) = 4.577112 ITERATION 3 average rms-error : v+ + v- = NaN TOTAL ENERGY in ryd. : NaN Iteration finished on 2018/ 1/15 at 9:51:51 Ne TOT NaN TOT NaN TOT NaN TOT NaN TOT NaN TOT NaN TOT NaN TOT NaN TOT NaN TOT NaN TOT NaN TOT NaN TOT NaN TOT NaN TOT NaN TOT NaN TOT NaN TOT NaN TOT NaN TOT NaN *** int: stop after 40 iterations APPLICATION TERMINATED WITH THE EXIT STRING: Hangup (signal 1) PK!o~OO:masci_tools/tests/files/kkr/parse_Nan_result/out_potentialVac0 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kkrjm_v2.2-62-g7801b9a_mpi_20180115094957 2.61984305 5.23968900 2.62019648 0.00000 2.89582 0.357295858203656 0.000000000000000 349 0.25000000D-01 0.48248218D-03 0 1 NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN Vac0 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kkrjm_v2.2-62-g7801b9a_mpi_20180115094957 2.61984305 5.23968900 2.62019648 0.00000 2.89582 0.357295858203656 0.000000000000000 349 0.25000000D-01 0.48248218D-03 0 1 NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN Vac0 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kkrjm_v2.2-62-g7801b9a_mpi_20180115094957 2.61984450 5.23968900 2.62019708 0.00000 2.89582 0.357295858203656 0.000000000000000 349 0.25000000D-01 0.48248229D-03 0 1 NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN Pt78 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kkrjm_v2.2-62-g7801b9a_mpi_20180115094957 2.61984450 5.23968900 2.62019708 78.00000 2.89582 0.357295858203656 0.000000000000000 349 0.25000000D-01 0.48248229D-03 12 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NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN Pt78 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kkrjm_v2.2-62-g7801b9a_mpi_20180115094957 2.61984305 5.23968900 2.62019648 78.00000 2.89582 0.357295858203656 0.000000000000000 349 0.25000000D-01 0.48248218D-03 12 1 0 -5.76491942770D+03 0 -1.01866322740D+03 0 -2.44771409981D+02 0 -5.81985220717D+01 0 -1.46395937661D+01 1 -8.83930396331D+02 1 -2.05555437590D+02 1 -4.53354461112D+01 1 -1.12326276476D+01 2 -1.63019239221D+02 2 -2.97284400419D+01 3 -1.23699356903D+01 NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN Pt78 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kkrjm_v2.2-62-g7801b9a_mpi_20180115094957 2.61984305 5.23968900 2.62019648 78.00000 2.89582 0.357295858203656 0.000000000000000 349 0.25000000D-01 0.48248218D-03 12 1 0 -5.76571098635D+03 0 -1.01945478714D+03 0 -2.45562966290D+02 0 -5.89900737999D+01 0 -1.54311211682D+01 1 -8.84721956111D+02 1 -2.06346993870D+02 1 -4.61269973760D+01 1 -1.20240000527D+01 2 -1.63810796150D+02 2 -3.05199909301D+01 3 -1.31614847166D+01 NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN Pt78 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kkrjm_v2.2-62-g7801b9a_mpi_20180115094957 2.61984450 5.23968900 2.64050850 78.00000 2.91826 0.357295858203656 0.000000000000000 349 0.25000000D-01 0.48622243D-03 12 1 0 -5.76553684476D+03 0 -1.01928064409D+03 0 -2.45388838470D+02 0 -5.88159678754D+01 0 -1.52570943239D+01 1 -8.84547812687D+02 1 -2.06172864929D+02 1 -4.59528936911D+01 1 -1.18502520018D+01 2 -1.63636665516D+02 2 -3.03458892832D+01 3 -1.29873891102D+01 NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN Pt78 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kkrjm_v2.2-62-g7801b9a_mpi_20180115094957 2.61984450 5.23968900 2.59288772 78.00000 2.93819 0.357295858203656 0.000000000000000 349 0.25000000D-01 0.48954263D-03 12 1 0 -5.76434657498D+03 0 -1.01809037721D+03 0 -2.44198591494D+02 0 -5.76257553819D+01 0 -1.40669970153D+01 1 -8.83357544877D+02 1 -2.04982619594D+02 1 -4.47626844660D+01 1 -1.06605734330D+01 2 -1.62446416542D+02 2 -2.91556829699D+01 3 -1.17971921453D+01 NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN Pt78 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kkrjm_v2.2-62-g7801b9a_mpi_20180115094957 2.61984450 5.23968900 2.58930026 78.00000 2.93413 0.357295858203656 0.000000000000000 349 0.25000000D-01 0.48886531D-03 12 1 0 -5.76216712321D+03 0 -1.01591119394D+03 0 -2.42020015086D+02 0 -5.54480753330D+01 0 -1.18914775209D+01 1 -8.81178326250D+02 1 -2.02804046595D+02 1 -4.25851007602D+01 1 -8.48626973311D+00 2 -1.60267758114D+02 2 -2.69781914704D+01 3 -9.61989406763D+00 NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN Pt78 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kkrjm_v2.2-62-g7801b9a_mpi_20180115094957 2.61984450 5.23968900 2.65200477 78.00000 2.93097 0.357295858203656 0.000000000000000 349 0.25000000D-01 0.48833935D-03 12 1 0 -5.75905802889D+03 0 -1.01280554899D+03 0 -2.38926714278D+02 0 -5.23728933048D+01 0 -8.85767634541D+00 1 -8.78072052913D+02 1 -1.99710819339D+02 1 -3.95118414279D+01 1 -5.46772510056D+00 2 -1.57172668140D+02 2 -2.39067178960D+01 3 -6.55216738976D+00 NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN Pt78 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kkrjm_v2.2-62-g7801b9a_mpi_20180115094957 2.61984450 5.23968900 2.65195416 78.00000 2.93091 0.357295858203656 0.000000000000000 349 0.25000000D-01 0.48833003D-03 12 1 0 -5.75603708087D+03 0 -1.00978546330D+03 0 -2.35909144910D+02 0 -4.93590137125D+01 0 -5.85202659798D+00 1 -8.75051829933D+02 1 -1.96693264153D+02 1 -3.64983531597D+01 1 -2.46653591172D+00 2 -1.54154743864D+02 2 -2.08935949927D+01 3 -3.53979803754D+00 NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN Pt78 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kkrjm_v2.2-62-g7801b9a_mpi_20180115094957 2.61984450 5.23968900 2.58916472 78.00000 2.93397 0.357295858203656 0.000000000000000 349 0.25000000D-01 0.48883972D-03 12 1 0 -5.75324126554D+03 0 -1.00698705367D+03 0 -2.33099652640D+02 0 -4.65332614336D+01 0 -2.98940500827D+00 1 -8.72253957689D+02 1 -1.93883703806D+02 1 -3.36708796430D+01 1 NaN 2 -1.51346888451D+02 2 -1.80645360197D+01 3 -7.07398323418D-01 NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN Pt78 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kkrjm_v2.2-62-g7801b9a_mpi_20180115094957 2.61984450 5.23968900 2.60422139 78.00000 2.95103 0.357295858203656 0.000000000000000 349 0.25000000D-01 0.49168245D-03 12 1 0 -5.74975841698D+03 0 -1.00350451468D+03 0 -2.29616588620D+02 0 -4.30494055254D+01 0 NaN 1 -8.68771412312D+02 1 -1.90400632864D+02 1 -3.01869403184D+01 1 NaN 2 -1.47863929304D+02 2 -1.45805280231D+01 3 NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN Pt78 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kkrjm_v2.2-62-g7801b9a_mpi_20180115094957 2.42174895 5.23968900 2.39471558 78.00000 2.85279 0.357295858203656 0.000000000000000 349 0.25000000D-01 0.47531298D-03 12 1 0 -5.74549211758D+03 0 -9.99238076791D+02 0 -2.25349697965D+02 0 -3.87818553941D+01 0 NaN 1 -8.64504995648D+02 1 -1.86133739604D+02 1 -2.59193184380D+01 1 NaN 2 -1.43597104567D+02 2 -1.03128383236D+01 3 NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN Co27 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kkrjm_v2.2-62-g7801b9a_mpi_20180115094957 2.42174895 5.23968900 2.41761731 27.00000 2.73958 0.357295858203656 0.000000000000000 349 0.25000000D-01 0.45645121D-03 5 1 0 -5.41660447641D+02 0 -4.98506581033D+01 0 NaN 1 -4.05210916399D+01 1 NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN Vac0 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kkrjm_v2.2-62-g7801b9a_mpi_20180115094957 2.42174895 5.23968900 2.39471503 0.00000 2.85279 0.357295858203656 0.000000000000000 349 0.25000000D-01 0.47531287D-03 0 1 NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN Vac0 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kkrjm_v2.2-62-g7801b9a_mpi_20180115094957 2.61984450 5.23968900 2.60422081 0.00000 2.95103 0.357295858203656 0.000000000000000 349 0.25000000D-01 0.49168234D-03 0 1 NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN Vac0 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kkrjm_v2.2-62-g7801b9a_mpi_20180115094957 2.61984450 5.23968900 2.58916530 0.00000 2.93397 0.357295858203656 0.000000000000000 349 0.25000000D-01 0.48883983D-03 0 1 NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN Vac0 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kkrjm_v2.2-62-g7801b9a_mpi_20180115094957 2.61984450 5.23968900 2.65195416 0.00000 2.93091 0.357295858203656 0.000000000000000 349 0.25000000D-01 0.48833003D-03 0 1 NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN NaN PK!rr 8 8 ?masci_tools/tests/files/kkr/parse_Nan_result/out_timing.000.txt# serial: kkrjm_v2.2-62-g7801b9a_mpi_20180115094957 main0 0.519700000000000 MPI 1 0.489300000000000 main1a - tbref 35.3441000000000 main1a 35.5188000000000 main1b - calctref13 3.000000000000000E-002 main1b_inversion 7.320000000000000E-002 main1b - kloopz 0.372200000000000 main1b 0.549900000000000 main1c - rhoval 1.290000000000000E-002 main1c - communication 0.199800000000000 main1c - serial part 1.820000000000000E-002 main1c 0.530400000000000 main2 1.14340000000000 MPI 2 0.300600000000000 Time in Iteration 38.0434000000000 main1a - tbref 35.3608000000000 main1a 35.4521000000000 main1b - calctref13 3.030000000000000E-002 main1b_inversion 7.290000000000001E-002 main1b - kloopz 0.371600000000000 main1b 0.549500000000000 main1c - rhoval 1.280000000000000E-002 main1c - communication 0.203800000000000 main1c - serial part 2.140000000000000E-002 main1c 0.534900000000000 main2 1.10710000000000 MPI 2 0.300700000000000 Time in Iteration 37.9446000000000 main1a - tbref 35.3075000000000 main1a 35.3320000000000 main1b - calctref13 3.000000000000000E-002 main1b_inversion 7.320000000000000E-002 main1b - kloopz 0.369800000000000 main1b 0.548500000000000 main1c - rhoval 1.280000000000000E-002 main1c - communication 0.199700000000000 main1c - serial part 2.730000000000000E-002 main1c 0.541700000000000 main2 0.989300000000000 MPI 2 0.299300000000000 Time in Iteration 37.7111000000000 main1a - tbref 35.3177000000000 main1a 35.4066000000000 main1b - calctref13 6.909999999999999E-002 main1b_inversion 0.504500000000000 main1b - kloopz 0.915400000000000 main1b 1.09230000000000 main1c - rhoval 7.720000000000000E-002 main1c - communication 0.199100000000000 PK!évv9masci_tools/tests/files/kkr/parse_Nan_result/output.0.txt# serial: kkrjm_v2.2-62-g7801b9a_mpi_20180115094957 ******************************************************************************* Screened Korringa-Kohn-Rostoker Electronic Structure Code for Bulk and Interfaces Juelich-Munich 2001 - 2016 Code version: v2.2-62-g7801b9a Compile options: mpi -O2 -r8 -module ./OBJ -sox -traceback -L/usr/local/intel/mkl/lib/intel64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core serial number for files: kkrjm_v2.2-62-g7801b9a_mpi_20180115094957 ******************************************************************************* Number of MPI ranks used: 12 ******************************************************************************* ABASIS BBASIS CBASIS 1.00000000 1.00000000 1.00000000 --------------+--------------+--------------+---------------------------------- ALAT = 5.23968900 *** SLAB - INTERFACE CALCULATION *** Number of embedded atoms NEMB=NLBASIS + NRBASIS= 2 Number of LEFT Host Layers : 10 with 1 basis Number of RIGHT Host Layers : 10 with 1 basis Left side periodicity : 0.50000 0.50000 -0.70711 Right side periodicity : 0.50000 0.50000 0.70711 Geommetry used : ATOM TX TY TZ --------------- Left Host -------------- 10 4.50000000 4.50000000 -9.19238816 0 9 4.00000000 4.00000000 -8.48528137 0 8 3.50000000 3.50000000 -7.77817459 0 7 3.00000000 3.00000000 -7.07106781 0 6 2.50000000 2.50000000 -6.36396103 0 5 2.00000000 2.00000000 -5.65685425 0 4 1.50000000 1.50000000 -4.94974747 0 3 1.00000000 1.00000000 -4.24264069 0 2 0.50000000 0.50000000 -3.53553391 0 1 0.00000000 0.00000000 -2.82842712 0 --------------- S L A B -------------- 1 0.50000000 0.50000000 -2.12132034 2 0.00000000 0.00000000 -1.41421356 3 0.50000000 0.50000000 -0.70710678 4 0.00000000 0.00000000 0.00000000 5 0.50000000 0.50000000 0.70710678 6 0.00000000 0.00000000 1.41421356 7 0.50000000 0.50000000 2.12132034 8 0.00000000 0.00000000 2.82842712 9 0.50000000 0.50000000 3.56867800 10 0.00000000 0.00000000 4.30563800 11 0.50000000 0.50000000 5.03976600 12 0.00000000 0.00000000 5.77198300 13 0.50000000 0.50000000 6.50602700 14 0.00000000 0.00000000 7.24284000 15 0.50000000 0.50000000 8.00278800 16 0.00000000 0.00000000 8.59817900 17 0.50000000 0.50000000 9.19357000 18 0.00000000 0.00000000 9.95351700 19 0.50000000 0.50000000 10.69033000 20 0.00000000 0.00000000 11.42437500 --------------- Right Host -------------- 1 0.50000000 0.50000000 12.15659100 0 2 1.00000000 1.00000000 12.86369778 0 3 1.50000000 1.50000000 13.57080456 0 4 2.00000000 2.00000000 14.27791134 0 5 2.50000000 2.50000000 14.98501812 0 6 3.00000000 3.00000000 15.69212491 0 7 3.50000000 3.50000000 16.39923169 0 8 4.00000000 4.00000000 17.10633847 0 9 4.50000000 4.50000000 17.81344525 0 10 5.00000000 5.00000000 18.52055203 0 NSPIN 1 ---+--------------------------------------------------------------------------- Cell information : WARNING: HFIELD>0.0 found, set KHFIELD to 1 INIPOL 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 ---+---+---+---+---+---+---+---+---+---+--------------------------------------- ---+--------------------------------------------------------------------------- INTERVX INTERVY INTERVZ 10 10 10 ---------+---------+---------+------------------------------------------------- Parameters used for the cluster calculation Clusters inside spheres with radius R = 2.87300000000000 ---+--------------------------------------------------------------------------- RBASIS SITE BASIS VECTORS THETA PHI CPA OCC KAOEZ ---+--------------+--------------+--------------+------------------------------ 1 0.50000000 0.50000000 -2.12132034 0.0 0.0 0 1 1 2 0.00000000 0.00000000 -1.41421356 0.0 0.0 0 1 2 3 0.50000000 0.50000000 -0.70710678 0.0 0.0 0 1 3 4 0.00000000 0.00000000 0.00000000 0.0 0.0 0 1 4 5 0.50000000 0.50000000 0.70710678 0.0 0.0 0 1 5 6 0.00000000 0.00000000 1.41421356 0.0 0.0 0 1 6 7 0.50000000 0.50000000 2.12132034 0.0 0.0 0 1 7 8 0.00000000 0.00000000 2.82842712 0.0 0.0 0 1 8 9 0.50000000 0.50000000 3.56867800 0.0 0.0 0 1 9 10 0.00000000 0.00000000 4.30563800 0.0 0.0 0 1 10 11 0.50000000 0.50000000 5.03976600 0.0 0.0 0 1 11 12 0.00000000 0.00000000 5.77198300 0.0 0.0 0 1 12 13 0.50000000 0.50000000 6.50602700 0.0 0.0 0 1 13 14 0.00000000 0.00000000 7.24284000 0.0 0.0 0 1 14 15 0.50000000 0.50000000 8.00278800 0.0 0.0 0 1 15 16 0.00000000 0.00000000 8.59817900 0.0 0.0 0 1 16 17 0.50000000 0.50000000 9.19357000 0.0 0.0 0 1 17 18 0.00000000 0.00000000 9.95351700 0.0 0.0 0 1 18 19 0.50000000 0.50000000 10.69033000 0.0 0.0 0 1 19 20 0.00000000 0.00000000 11.42437500 0.0 0.0 0 1 20 ATOMINFOC or ATOMINFO: NATYP 20 Z lmx KFG cls pot ntc MTFAC irns SITE CONC ---+--------------------------------------------------------------------------- 0. 0 0000 1 0 1 0.0000 -1 1 1.00000 0. 0 0000 1 0 2 0.0000 -1 2 1.00000 0. 0 0000 1 0 3 0.0000 -1 3 1.00000 78. 0 0000 1 0 3 0.0000 -1 4 1.00000 78. 0 0000 1 0 3 0.0000 -1 5 1.00000 78. 0 0000 1 0 1 0.0000 -1 6 1.00000 78. 0 0000 1 0 2 0.0000 -1 7 1.00000 78. 0 0000 1 0 4 0.0000 -1 8 1.00000 78. 0 0000 1 0 5 0.0000 -1 9 1.00000 78. 0 0000 1 0 6 0.0000 -1 10 1.00000 78. 0 0000 1 0 7 0.0000 -1 11 1.00000 78. 0 0000 1 0 8 0.0000 -1 12 1.00000 78. 0 0000 1 0 9 0.0000 -1 13 1.00000 78. 0 0000 1 0 10 0.0000 -1 14 1.00000 78. 0 0000 1 0 11 0.0000 -1 15 1.00000 27. 0 0000 1 0 12 0.0000 -1 16 1.00000 0. 0 0000 1 0 13 0.0000 -1 17 1.00000 0. 0 0000 1 0 14 0.0000 -1 18 1.00000 0. 0 0000 1 0 15 0.0000 -1 19 1.00000 0. 0 0000 1 0 16 0.0000 -1 20 1.00000 ---+---+-------+---+---+---+-------+---+--------------------------------------- ---+--------------------------------------------------------------------------- NSTEPS 50 ---+--------------------------------------------------------------------------- I12=" " I13="potential " I40=" " I19="shapefun " I25="scoef " lmax 2 ---+--------------------------------------------------------------------------- EMIN EMAX TK -0.500000 1.000000 1400.000000 -----------+-----------+-----------+------------------------------------------- NPOL NPNT1 NPNT2 NPNT3 7 3 11 3 ------+------+------+------+--------------------------------------------------- ------+------+------+---------------------------------------------------------- IFILE IPE ISHIFT ESHIFT 13 1 0 0.000000 ------+------+------+-----------+---------------------------------------------- KSHAPE IRM INS ICST INSREF 0 900 0 2 0 ------+------+------+------+------+-------------------------------------------- KCOR KVREL KWS KHYP KHFIELD KXC 2 1 2 0 1 2 ------+------+------+------+------+------+------------------------------------- KTE KPRE KEFG KVMAD 1 1 0 0 ------+------+------+------+------+-------------------------------------------- IMIX IGF ICC 0 0 0 ------+------+------+------+--------------------------------------------------- ITDBRY 40 ------+------------------------------------------------------------------------ STRMIX FCM QBOUND 0.030000 20.000000 0.008000 -----------+-----------+-----------+------------------------------------------- BRYMIX 0.050000 -----------+------------------------------------------------------------------- external magnetic hfield : 0.0200 VCONST : 0.000000 mixing factor used : 0.030000 convergence quality required : 8.00D-03 make use of CPA algorithm : NO check of dimension-data consistency ----------------------------------- lmax : ( 2, 2) natyp : ( 20, 20) irm : ( 900, 900) nspin : ( 1, 2) ********** external magnetic field applied hfield= 0.02000 non-spin polarized calculation s.r.a. calculation core relaxation nonsra calculation with full ws-potential Vosko,Wilk,Nusair exchange-correlation potential ******************************************************************************* IXIPOL 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ---+---+---+---+---+---+---+---+---+---+--------------------------------------- NAEZ NEMB 20 2 -------+-------+-------+------------------------------------------------------- NCLS NREF NINEQ 1 0 20 -------+-------+-------+------------------------------------------------------- ---+---+---+---+---+---+---+---+---+---+--------------------------------------- 0.00000000 0.00000000 -2.82842712 21 0 0.50000000 0.50000000 12.15659100 22 0 -------+-------+-------+-------+-------+-------+-------+----------------------- ------------------------------------------------------------------------------- EXECUTION OPTIONS: ewald2d // // // // // // // ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- TEST OPTIONS: // // // // // // // // // // // // // // ------------------------------------------------------------------------------- < MEMWFSAVE >, use default: 0 < UNITMEMWFSAVE >, use default: 2 (MB) (max memory= MEMWFSAVE*1024**UNITMEMWFSAVE) ------------------------------------------------------------------------------- KMROT 0 -------+-------+-------+------------------------------------------------------- >>>>>>>>> RINPUT13 EXITS NOW <<<<<<<<<< =============================================================================== LATTIX99: surface geometry mode =============================================================================== Lattice constants : ALAT = 5.23968900 2*PI/ALAT = 1.19915234 Direct lattice cell vectors : normalised (ALAT) a.u. ---------------------- ---------------------- a_1: 1.000000 0.000000 5.239689 0.000000 a_2: 0.000000 1.000000 0.000000 5.239689 ---------------------- ---------------------- Unit cell volume : V = 1.00000000 (ALAT**2) = 27.45434082 (a.u.**2) Reciprocal lattice cell vectors : normalised (2*PI/ALAT) 1/a.u. ---------------------- ---------------------- b_1: 1.000000 0.000000 1.199152 0.000000 b_2: 0.000000 1.000000 0.000000 1.199152 ---------------------- ---------------------- < RRGEN > : generation of real space mesh RR(NR) Radius R : 8.914224 (ALAT units) R**2 : 79.463382 (ALAT**2 units) mesh divisions : 9 9 vectors created : 241 =============================================================================== SCALEVEC: scale site coordinates bring all to CARTESIAN system =============================================================================== Site coordinates will not be scaled CARTESIAN coordinates ---> No transformation required --------------------------------------------- Positions of ALL generated sites in CARTESIAN coordinates (ALAT units) --------------------------------------------- IQ x y z IT **************** Left Host *************** 10 4.500000 4.500000 -9.192388 1 9 4.000000 4.000000 -8.485281 1 8 3.500000 3.500000 -7.778175 1 7 3.000000 3.000000 -7.071068 1 6 2.500000 2.500000 -6.363961 1 5 2.000000 2.000000 -5.656854 1 4 1.500000 1.500000 -4.949747 1 3 1.000000 1.000000 -4.242641 1 2 0.500000 0.500000 -3.535534 1 1 0.000000 0.000000 -2.828427 1 **************** S L A B *************** 1 0.500000 0.500000 -2.121320 1 2 0.000000 0.000000 -1.414214 2 3 0.500000 0.500000 -0.707107 3 4 0.000000 0.000000 0.000000 4 5 0.500000 0.500000 0.707107 5 6 0.000000 0.000000 1.414214 6 7 0.500000 0.500000 2.121320 7 8 0.000000 0.000000 2.828427 8 9 0.500000 0.500000 3.568678 9 10 0.000000 0.000000 4.305638 10 11 0.500000 0.500000 5.039766 11 12 0.000000 0.000000 5.771983 12 13 0.500000 0.500000 6.506027 13 14 0.000000 0.000000 7.242840 14 15 0.500000 0.500000 8.002788 15 16 0.000000 0.000000 8.598179 16 17 0.500000 0.500000 9.193570 17 18 0.000000 0.000000 9.953517 18 19 0.500000 0.500000 10.690330 19 20 0.000000 0.000000 11.424375 20 **************** Right Host *************** 1 0.500000 0.500000 12.156591 1 2 1.000000 1.000000 12.863698 1 3 1.500000 1.500000 13.570805 1 4 2.000000 2.000000 14.277911 1 5 2.500000 2.500000 14.985018 1 6 3.000000 3.000000 15.692125 1 7 3.500000 3.500000 16.399232 1 8 4.000000 4.000000 17.106338 1 9 4.500000 4.500000 17.813445 1 10 5.000000 5.000000 18.520552 1 --------------------------------------------- >>> CLSGEN_TB: generation of cluster coordinates RCUT = 2.87300000000000 RCUTXY = 2.87300000000000 Spherical Clusters are created clsgen_tb: cluster size of site: 1 : 141 clsgen_tb: Touching RMT of site: 1 : 0.500000000000000 clsgen_tb: cluster size of site: 2 : 141 clsgen_tb: Touching RMT of site: 2 : 0.500000000000000 clsgen_tb: cluster size of site: 3 : 141 clsgen_tb: Touching RMT of site: 3 : 0.500000000000000 clsgen_tb: cluster size of site: 4 : 141 clsgen_tb: Touching RMT of site: 4 : 0.500000000000000 clsgen_tb: cluster size of site: 5 : 141 clsgen_tb: Touching RMT of site: 5 : 0.500000000000000 clsgen_tb: cluster size of site: 6 : 140 clsgen_tb: Touching RMT of site: 6 : 0.500000000000000 clsgen_tb: cluster size of site: 7 : 140 clsgen_tb: Touching RMT of site: 7 : 0.500000000000000 clsgen_tb: cluster size of site: 8 : 140 clsgen_tb: Touching RMT of site: 8 : 0.500000000000000 clsgen_tb: cluster size of site: 9 : 140 clsgen_tb: Touching RMT of site: 9 : 0.500000000000000 clsgen_tb: cluster size of site: 10 : 139 clsgen_tb: Touching RMT of site: 10 : 0.500000000000000 clsgen_tb: cluster size of site: 11 : 139 clsgen_tb: Touching RMT of site: 11 : 0.500000000000000 clsgen_tb: cluster size of site: 12 : 140 clsgen_tb: Touching RMT of site: 12 : 0.500000000000000 clsgen_tb: cluster size of site: 13 : 144 clsgen_tb: Touching RMT of site: 13 : 0.500000000000000 clsgen_tb: cluster size of site: 14 : 140 clsgen_tb: Touching RMT of site: 14 : 0.500000000000000 clsgen_tb: cluster size of site: 15 : 144 clsgen_tb: Touching RMT of site: 15 : 0.462193261223322 clsgen_tb: cluster size of site: 16 : 141 clsgen_tb: Touching RMT of site: 16 : 0.462193261223322 clsgen_tb: cluster size of site: 17 : 144 clsgen_tb: Touching RMT of site: 17 : 0.462193261223322 clsgen_tb: cluster size of site: 18 : 140 clsgen_tb: Touching RMT of site: 18 : 0.500000000000000 clsgen_tb: cluster size of site: 19 : 144 clsgen_tb: Touching RMT of site: 19 : 0.500000000000000 clsgen_tb: cluster size of site: 20 : 141 clsgen_tb: Touching RMT of site: 20 : 0.500000000000000 clsgen_tb: cluster size of site: 21 : 141 clsgen_tb: Touching RMT of site: 21 : 0.500000000000000 clsgen_tb: cluster size of site: 22 : 140 clsgen_tb: Touching RMT of site: 22 : 0.500000000000000 Clusters from clsgen_tb: CLSGEN_TB: Atom 1 Refpot 1 Rmtref 2.5900000 Vref 8.0000000 TB-cluster 1 Sites 141 CLSGEN_TB: Atom 2 Refpot 1 Rmtref 2.5900000 Vref 8.0000000 TB-cluster 1 Sites 141 CLSGEN_TB: Atom 3 Refpot 1 Rmtref 2.5900000 Vref 8.0000000 TB-cluster 1 Sites 141 CLSGEN_TB: Atom 4 Refpot 1 Rmtref 2.5900000 Vref 8.0000000 TB-cluster 1 Sites 141 CLSGEN_TB: Atom 5 Refpot 1 Rmtref 2.5900000 Vref 8.0000000 TB-cluster 2 Sites 141 CLSGEN_TB: Atom 6 Refpot 1 Rmtref 2.5900000 Vref 8.0000000 TB-cluster 3 Sites 140 CLSGEN_TB: Atom 7 Refpot 1 Rmtref 2.5900000 Vref 8.0000000 TB-cluster 4 Sites 140 CLSGEN_TB: Atom 8 Refpot 1 Rmtref 2.5900000 Vref 8.0000000 TB-cluster 5 Sites 140 CLSGEN_TB: Atom 9 Refpot 1 Rmtref 2.5900000 Vref 8.0000000 TB-cluster 6 Sites 140 CLSGEN_TB: Atom 10 Refpot 1 Rmtref 2.5900000 Vref 8.0000000 TB-cluster 7 Sites 139 CLSGEN_TB: Atom 11 Refpot 1 Rmtref 2.5900000 Vref 8.0000000 TB-cluster 8 Sites 139 CLSGEN_TB: Atom 12 Refpot 1 Rmtref 2.5900000 Vref 8.0000000 TB-cluster 9 Sites 140 CLSGEN_TB: Atom 13 Refpot 1 Rmtref 2.5900000 Vref 8.0000000 TB-cluster 10 Sites 144 CLSGEN_TB: Atom 14 Refpot 1 Rmtref 2.5900000 Vref 8.0000000 TB-cluster 11 Sites 140 CLSGEN_TB: Atom 15 Refpot 2 Rmtref 2.3900000 Vref 8.0000000 TB-cluster 12 Sites 144 CLSGEN_TB: Atom 16 Refpot 2 Rmtref 2.3900000 Vref 8.0000000 TB-cluster 13 Sites 141 CLSGEN_TB: Atom 17 Refpot 2 Rmtref 2.3900000 Vref 8.0000000 TB-cluster 14 Sites 144 CLSGEN_TB: Atom 18 Refpot 1 Rmtref 2.5900000 Vref 8.0000000 TB-cluster 15 Sites 140 CLSGEN_TB: Atom 19 Refpot 1 Rmtref 2.5900000 Vref 8.0000000 TB-cluster 16 Sites 144 CLSGEN_TB: Atom 20 Refpot 1 Rmtref 2.5900000 Vref 8.0000000 TB-cluster 17 Sites 141 Clusters from clsgen_tb in outer region, left: CLSGEN_TB: Atom 21 Refpot 1 Rmtref 2.5900000 Vref 8.0000000 TB-cluster 1 Sites 141 Clusters from clsgen_tb in outer region, right: CLSGEN_TB: Atom 22 Refpot 1 Rmtref 2.5900000 Vref 8.0000000 TB-cluster 18 Sites 140 Coupling matrix: 1 11111000000000000000 2 11111100000000000000 3 11111110000000000000 4 11111111000000000000 5 11111111100000000000 6 01111111100000000000 7 00111111110000000000 8 00011111111000000000 9 00001111111100000000 10 00000011111110000000 11 00000001111111000000 12 00000000111111110000 13 00000000011111111000 14 00000000001111111100 15 00000000000111111110 16 00000000000111111111 17 00000000000011111111 18 00000000000001111111 19 00000000000000111111 20 00000000000000011111 CLSGEN_TB: Number of layers in a principal layer: NPRINC= 4 Sub clsgen_tb exiting <<<<<<<<<<<<< Dimension and Input Data CHECK NPRINCD NLAYER 5 4 -------+-------+--------------------------------------------------------------- < Vac0 POTENTIAL exc: von Barth,Hedin #serial: voro_v < Vac0 POTENTIAL exc: von Barth,Hedin #serial: voro_v < Vac0 POTENTIAL exc: von Barth,Hedin #serial: voro_v < Pt78 POTENTIAL exc: von Barth,Hedin #serial: voro_v < Pt78 POTENTIAL exc: von Barth,Hedin #serial: voro_v < Pt78 POTENTIAL exc: von Barth,Hedin #serial: voro_v < Pt78 POTENTIAL exc: von Barth,Hedin #serial: voro_v < Pt78 POTENTIAL exc: von Barth,Hedin #serial: voro_v < Pt78 POTENTIAL exc: von Barth,Hedin #serial: voro_v < Pt78 POTENTIAL exc: von Barth,Hedin #serial: voro_v < Pt78 POTENTIAL exc: von Barth,Hedin #serial: voro_v < Pt78 POTENTIAL exc: von Barth,Hedin #serial: voro_v < Pt78 POTENTIAL exc: von Barth,Hedin #serial: voro_v < Pt78 POTENTIAL exc: von Barth,Hedin #serial: voro_v < Pt78 POTENTIAL exc: von Barth,Hedin #serial: voro_v < Co27 POTENTIAL exc: von Barth,Hedin #serial: voro_v < Vac0 POTENTIAL exc: von Barth,Hedin #serial: voro_v < Vac0 POTENTIAL exc: von Barth,Hedin #serial: voro_v < Vac0 POTENTIAL exc: von Barth,Hedin #serial: voro_v < Vac0 POTENTIAL exc: von Barth,Hedin #serial: voro_v Doing calculation with potential: MD5 (potential) = 0967fa44566181dc0194140b4f7b2f33 SHIFTING OF THE POTENTIALS OF ATOM 1 spin 1 BY 0.000000000000000E+000 RY. SHIFTING OF THE POTENTIALS OF ATOM 2 spin 1 BY 0.000000000000000E+000 RY. SHIFTING OF THE POTENTIALS OF ATOM 3 spin 1 BY 0.000000000000000E+000 RY. SHIFTING OF THE POTENTIALS OF ATOM 4 spin 1 BY 0.000000000000000E+000 RY. SHIFTING OF THE POTENTIALS OF ATOM 5 spin 1 BY 0.000000000000000E+000 RY. SHIFTING OF THE POTENTIALS OF ATOM 6 spin 1 BY 0.000000000000000E+000 RY. SHIFTING OF THE POTENTIALS OF ATOM 7 spin 1 BY 0.000000000000000E+000 RY. SHIFTING OF THE POTENTIALS OF ATOM 8 spin 1 BY 0.000000000000000E+000 RY. SHIFTING OF THE POTENTIALS OF ATOM 9 spin 1 BY 0.000000000000000E+000 RY. SHIFTING OF THE POTENTIALS OF ATOM 10 spin 1 BY 0.000000000000000E+000 RY. SHIFTING OF THE POTENTIALS OF ATOM 11 spin 1 BY 0.000000000000000E+000 RY. SHIFTING OF THE POTENTIALS OF ATOM 12 spin 1 BY 0.000000000000000E+000 RY. SHIFTING OF THE POTENTIALS OF ATOM 13 spin 1 BY 0.000000000000000E+000 RY. SHIFTING OF THE POTENTIALS OF ATOM 14 spin 1 BY 0.000000000000000E+000 RY. SHIFTING OF THE POTENTIALS OF ATOM 15 spin 1 BY 0.000000000000000E+000 RY. SHIFTING OF THE POTENTIALS OF ATOM 16 spin 1 BY 2.000000000000000E-002 RY. SHIFTING OF THE POTENTIALS OF ATOM 17 spin 1 BY 0.000000000000000E+000 RY. SHIFTING OF THE POTENTIALS OF ATOM 18 spin 1 BY 0.000000000000000E+000 RY. SHIFTING OF THE POTENTIALS OF ATOM 19 spin 1 BY 0.000000000000000E+000 RY. SHIFTING OF THE POTENTIALS OF ATOM 20 spin 1 BY 0.000000000000000E+000 RY. =============================================================================== EPATHTB: generates a complex E contour =============================================================================== E min = -0.500000 (Ry) Fermi energy = 0.409241 (Ry) E max = 0.409241 (Ry) Temperature = 1400.000000 (K ) -------------------------------------------------------------- GF integration rectangular contour ( ImE > 0 ) Number of energy points : 24 poles = 7 contour: N1 = 3, N2 = 11, N3 = 3 =============================================================================== MADELUNG2D: setting 2D Madelung coefficients =============================================================================== < LATTICE2D > : generating direct/reciprocal lattice vectors R max = 36.67782 (a.u.) G max = 12.40532 (1/a.u.) Real space... ...sorting 149 vectors... ...done. Reciprocal space... ...sorting 341 vectors... ...done. vectors shells max. R ------------------------------ Direct lattice 149 24 36.67782 Recipr. lattice 341 47 12.34603 ------------------------------ < EWALD2D > : calculating 2D-lattice sums inside the slab =============================================================================== BZKINT0: finding symmetry, setting BZ integration =============================================================================== < FINDGROUP > : Finding symmetry operations ------------------------------------------------------------ surface symmetries found for this lattice: 8 ------------------------------------------------------------ E C2z C4z C4z-1 IC2x IC2y IC2a IC2b ------------------------------------------------------------ < BZKMESH > : creating k-mesh, write to file kpoints number of different k-meshes : 4 the direct lattice 8 symmetries will be used ----------------------------------- k-mesh NofKs N kx N ky N kz vol BZ ----------------------------------- 1 21 10 10 1 1.0000 2 10 7 7 1 1.0000 3 6 5 5 1 1.0000 4 3 3 3 1 1.0000 ----------------------------------- : rotation matrices acting on t/G/tau --------------------------------------------------------- ISYM INV Euler angles Unitarity --------------------------------------------------------- 1 E 0 0.00000 0.00000 0.00000 T 2 C2z 0 180.00000 0.00000 0.00000 T 3 C4z 0 90.00000 0.00000 0.00000 T 4 C4z-1 0 -90.00000 0.00000 0.00000 T 5 IC2x 1 180.00000 180.00000 0.00000 T 6 IC2y 1 0.00000 180.00000 0.00000 T 7 IC2a 1 -90.00000 180.00000 0.00000 T 8 IC2b 1 90.00000 180.00000 0.00000 T --------------------------------------------------------- < GFSHELLS > : setting up indices of the GF blocks Different shells for GF calculation : 20 < GFMASK > : set KKR matrix inversion algorithm INVERSION algorithm used : BANDED MATRIX (slab) =============================================================================== < KKR0 finished > =============================================================================== create_newcomms_group_ie input: 12 1 12 ================================================== MPI parallelization: use 12 ranks create processor array of size (nat x ne) 12 x 1 N_E <---------------> ^ ( | | | | | | | ) | ( | | | | | | | ) N_at | ( | | | | | | | ) | ( | | | | | | | ) v ( | | | | | | | ) PK!jTM;masci_tools/tests/files/kkr/parse_Nan_result/output.000.txt# serial: kkrjm_v2.2-62-g7801b9a_mpi_20180115094957 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 2, #of points= 2 Task 1 treats points 3 to 4, #of points= 2 Task 2 treats points 5 to 6, #of points= 2 Task 3 treats points 7 to 8, #of points= 2 Task 4 treats points 9 to 10, #of points= 2 Task 5 treats points 11 to 12, #of points= 2 Task 6 treats points 13 to 14, #of points= 2 Task 7 treats points 15 to 16, #of points= 2 Task 8 treats points 17 to 17, #of points= 1 Task 9 treats points 18 to 18, #of points= 1 Task 10 treats points 19 to 19, #of points= 1 Task 11 treats points 20 to 20, #of points= 1 ========================================== atom: 1 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 24, #of points= 24 ========================================== CALCTMAT: IE= 1 ATOM: 1 energy: 1 (-0.500000000000000,4.395324614552068E-002) CALCTMAT: IE= 2 ATOM: 1 energy: 2 (-0.500000000000000,0.194998210530480) CALCTMAT: IE= 3 ATOM: 1 energy: 3 (-0.500000000000000,0.346043174915440) CALCTMAT: IE= 4 ATOM: 1 energy: 4 (-0.493563496761321,0.389996421060960) CALCTMAT: IE= 5 ATOM: 1 energy: 5 (-0.466611063882173,0.389996421060960) CALCTMAT: IE= 6 ATOM: 1 energy: 6 (-0.420221844766120,0.389996421060960) CALCTMAT: IE= 7 ATOM: 1 energy: 7 (-0.357825055404513,0.389996421060960) CALCTMAT: IE= 8 ATOM: 1 energy: 8 (-0.284046942353410,0.389996421060960) CALCTMAT: IE= 9 ATOM: 1 energy: 9 (-0.204358909898172,0.389996421060960) CALCTMAT: IE= 10 ATOM: 1 energy: 10 (-0.124670877442934,0.389996421060960) CALCTMAT: IE= 11 ATOM: 1 energy: 11 (-5.089276439183116E-002,0.389996421060960) CALCTMAT: IE= 12 ATOM: 1 energy: 12 (1.150402496977554E-002,0.389996421060960) CALCTMAT: IE= 13 ATOM: 1 energy: 13 (5.789324408582880E-002,0.389996421060960) CALCTMAT: IE= 14 ATOM: 1 energy: 14 (8.484567696497625E-002,0.389996421060960) CALCTMAT: IE= 15 ATOM: 1 energy: 15 (0.122436321678514,0.389996421060960) CALCTMAT: IE= 16 ATOM: 1 energy: 16 (0.229296402440545,0.389996421060960) CALCTMAT: IE= 17 ATOM: 1 energy: 17 (0.333833934774899,0.389996421060960) CALCTMAT: IE= 18 ATOM: 1 energy: 18 (0.357295858203656,0.362139533842320) CALCTMAT: IE= 19 ATOM: 1 energy: 19 (0.357295858203656,0.306425759405040) CALCTMAT: IE= 20 ATOM: 1 energy: 20 (0.357295858203656,0.250711984967760) CALCTMAT: IE= 21 ATOM: 1 energy: 21 (0.357295858203656,0.194998210530480) CALCTMAT: IE= 22 ATOM: 1 energy: 22 (0.357295858203656,0.139284436093200) CALCTMAT: IE= 23 ATOM: 1 energy: 23 (0.357295858203656,8.357066165592009E-002) CALCTMAT: IE= 24 ATOM: 1 energy: 24 (0.357295858203656,2.785688721864003E-002) atom: 2 CALCTMAT: IE= 1 ATOM: 2 energy: 1 (-0.500000000000000,4.395324614552068E-002) CALCTMAT: IE= 2 ATOM: 2 energy: 2 (-0.500000000000000,0.194998210530480) CALCTMAT: IE= 3 ATOM: 2 energy: 3 (-0.500000000000000,0.346043174915440) CALCTMAT: IE= 4 ATOM: 2 energy: 4 (-0.493563496761321,0.389996421060960) CALCTMAT: IE= 5 ATOM: 2 energy: 5 (-0.466611063882173,0.389996421060960) CALCTMAT: IE= 6 ATOM: 2 energy: 6 (-0.420221844766120,0.389996421060960) CALCTMAT: IE= 7 ATOM: 2 energy: 7 (-0.357825055404513,0.389996421060960) CALCTMAT: IE= 8 ATOM: 2 energy: 8 (-0.284046942353410,0.389996421060960) CALCTMAT: IE= 9 ATOM: 2 energy: 9 (-0.204358909898172,0.389996421060960) CALCTMAT: IE= 10 ATOM: 2 energy: 10 (-0.124670877442934,0.389996421060960) CALCTMAT: IE= 11 ATOM: 2 energy: 11 (-5.089276439183116E-002,0.389996421060960) CALCTMAT: IE= 12 ATOM: 2 energy: 12 (1.150402496977554E-002,0.389996421060960) CALCTMAT: IE= 13 ATOM: 2 energy: 13 (5.789324408582880E-002,0.389996421060960) CALCTMAT: IE= 14 ATOM: 2 energy: 14 (8.484567696497625E-002,0.389996421060960) CALCTMAT: IE= 15 ATOM: 2 energy: 15 (0.122436321678514,0.389996421060960) CALCTMAT: IE= 16 ATOM: 2 energy: 16 (0.229296402440545,0.389996421060960) CALCTMAT: IE= 17 ATOM: 2 energy: 17 (0.333833934774899,0.389996421060960) CALCTMAT: IE= 18 ATOM: 2 energy: 18 (0.357295858203656,0.362139533842320) CALCTMAT: IE= 19 ATOM: 2 energy: 19 (0.357295858203656,0.306425759405040) CALCTMAT: IE= 20 ATOM: 2 energy: 20 (0.357295858203656,0.250711984967760) CALCTMAT: IE= 21 ATOM: 2 energy: 21 (0.357295858203656,0.194998210530480) CALCTMAT: IE= 22 ATOM: 2 energy: 22 (0.357295858203656,0.139284436093200) CALCTMAT: IE= 23 ATOM: 2 energy: 23 (0.357295858203656,8.357066165592009E-002) CALCTMAT: IE= 24 ATOM: 2 energy: 24 (0.357295858203656,2.785688721864003E-002) 0 start tbref e-loop TBREF: GREF for energy: 1 -0.50000000 0.04395325 tbref NCLS loop: 17 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 2, #of points= 2 Task 1 treats points 3 to 4, #of points= 2 Task 2 treats points 5 to 6, #of points= 2 Task 3 treats points 7 to 8, #of points= 2 Task 4 treats points 9 to 10, #of points= 2 Task 5 treats points 11 to 11, #of points= 1 Task 6 treats points 12 to 12, #of points= 1 Task 7 treats points 13 to 13, #of points= 1 Task 8 treats points 14 to 14, #of points= 1 Task 9 treats points 15 to 15, #of points= 1 Task 10 treats points 16 to 16, #of points= 1 Task 11 treats points 17 to 17, #of points= 1 ========================================== TBREF: GREF for energy: 2 -0.50000000 0.19499821 tbref NCLS loop: 17 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 2, #of points= 2 Task 1 treats points 3 to 4, #of points= 2 Task 2 treats points 5 to 6, #of points= 2 Task 3 treats points 7 to 8, #of points= 2 Task 4 treats points 9 to 10, #of points= 2 Task 5 treats points 11 to 11, #of points= 1 Task 6 treats points 12 to 12, #of points= 1 Task 7 treats points 13 to 13, #of points= 1 Task 8 treats points 14 to 14, #of points= 1 Task 9 treats points 15 to 15, #of points= 1 Task 10 treats points 16 to 16, #of points= 1 Task 11 treats points 17 to 17, #of points= 1 ========================================== TBREF: GREF for energy: 3 -0.50000000 0.34604317 tbref NCLS loop: 17 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 2, #of points= 2 Task 1 treats points 3 to 4, #of points= 2 Task 2 treats points 5 to 6, #of points= 2 Task 3 treats points 7 to 8, #of points= 2 Task 4 treats points 9 to 10, #of points= 2 Task 5 treats points 11 to 11, #of points= 1 Task 6 treats points 12 to 12, #of points= 1 Task 7 treats points 13 to 13, #of points= 1 Task 8 treats points 14 to 14, #of points= 1 Task 9 treats points 15 to 15, #of points= 1 Task 10 treats points 16 to 16, #of points= 1 Task 11 treats points 17 to 17, #of points= 1 ========================================== TBREF: GREF for energy: 4 -0.49356350 0.38999642 tbref NCLS loop: 17 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 2, #of points= 2 Task 1 treats points 3 to 4, #of points= 2 Task 2 treats points 5 to 6, #of points= 2 Task 3 treats points 7 to 8, #of points= 2 Task 4 treats points 9 to 10, #of points= 2 Task 5 treats points 11 to 11, #of points= 1 Task 6 treats points 12 to 12, #of points= 1 Task 7 treats points 13 to 13, #of points= 1 Task 8 treats points 14 to 14, #of points= 1 Task 9 treats points 15 to 15, #of points= 1 Task 10 treats points 16 to 16, #of points= 1 Task 11 treats points 17 to 17, #of points= 1 ========================================== TBREF: GREF for energy: 5 -0.46661106 0.38999642 tbref NCLS loop: 17 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 2, #of points= 2 Task 1 treats points 3 to 4, #of points= 2 Task 2 treats points 5 to 6, #of points= 2 Task 3 treats points 7 to 8, #of points= 2 Task 4 treats points 9 to 10, #of points= 2 Task 5 treats points 11 to 11, #of points= 1 Task 6 treats points 12 to 12, #of points= 1 Task 7 treats points 13 to 13, #of points= 1 Task 8 treats points 14 to 14, #of points= 1 Task 9 treats points 15 to 15, #of points= 1 Task 10 treats points 16 to 16, #of points= 1 Task 11 treats points 17 to 17, #of points= 1 ========================================== TBREF: GREF for energy: 6 -0.42022184 0.38999642 tbref NCLS loop: 17 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 2, #of points= 2 Task 1 treats points 3 to 4, #of points= 2 Task 2 treats points 5 to 6, #of points= 2 Task 3 treats points 7 to 8, #of points= 2 Task 4 treats points 9 to 10, #of points= 2 Task 5 treats points 11 to 11, #of points= 1 Task 6 treats points 12 to 12, #of points= 1 Task 7 treats points 13 to 13, #of points= 1 Task 8 treats points 14 to 14, #of points= 1 Task 9 treats points 15 to 15, #of points= 1 Task 10 treats points 16 to 16, #of points= 1 Task 11 treats points 17 to 17, #of points= 1 ========================================== TBREF: GREF for energy: 7 -0.35782506 0.38999642 tbref NCLS loop: 17 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 2, #of points= 2 Task 1 treats points 3 to 4, #of points= 2 Task 2 treats points 5 to 6, #of points= 2 Task 3 treats points 7 to 8, #of points= 2 Task 4 treats points 9 to 10, #of points= 2 Task 5 treats points 11 to 11, #of points= 1 Task 6 treats points 12 to 12, #of points= 1 Task 7 treats points 13 to 13, #of points= 1 Task 8 treats points 14 to 14, #of points= 1 Task 9 treats points 15 to 15, #of points= 1 Task 10 treats points 16 to 16, #of points= 1 Task 11 treats points 17 to 17, #of points= 1 ========================================== TBREF: GREF for energy: 8 -0.28404694 0.38999642 tbref NCLS loop: 17 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 2, #of points= 2 Task 1 treats points 3 to 4, #of points= 2 Task 2 treats points 5 to 6, #of points= 2 Task 3 treats points 7 to 8, #of points= 2 Task 4 treats points 9 to 10, #of points= 2 Task 5 treats points 11 to 11, #of points= 1 Task 6 treats points 12 to 12, #of points= 1 Task 7 treats points 13 to 13, #of points= 1 Task 8 treats points 14 to 14, #of points= 1 Task 9 treats points 15 to 15, #of points= 1 Task 10 treats points 16 to 16, #of points= 1 Task 11 treats points 17 to 17, #of points= 1 ========================================== TBREF: GREF for energy: 9 -0.20435891 0.38999642 tbref NCLS loop: 17 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 2, #of points= 2 Task 1 treats points 3 to 4, #of points= 2 Task 2 treats points 5 to 6, #of points= 2 Task 3 treats points 7 to 8, #of points= 2 Task 4 treats points 9 to 10, #of points= 2 Task 5 treats points 11 to 11, #of points= 1 Task 6 treats points 12 to 12, #of points= 1 Task 7 treats points 13 to 13, #of points= 1 Task 8 treats points 14 to 14, #of points= 1 Task 9 treats points 15 to 15, #of points= 1 Task 10 treats points 16 to 16, #of points= 1 Task 11 treats points 17 to 17, #of points= 1 ========================================== TBREF: GREF for energy: 10 -0.12467088 0.38999642 tbref NCLS loop: 17 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 2, #of points= 2 Task 1 treats points 3 to 4, #of points= 2 Task 2 treats points 5 to 6, #of points= 2 Task 3 treats points 7 to 8, #of points= 2 Task 4 treats points 9 to 10, #of points= 2 Task 5 treats points 11 to 11, #of points= 1 Task 6 treats points 12 to 12, #of points= 1 Task 7 treats points 13 to 13, #of points= 1 Task 8 treats points 14 to 14, #of points= 1 Task 9 treats points 15 to 15, #of points= 1 Task 10 treats points 16 to 16, #of points= 1 Task 11 treats points 17 to 17, #of points= 1 ========================================== TBREF: GREF for energy: 11 -0.05089276 0.38999642 tbref NCLS loop: 17 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 2, #of points= 2 Task 1 treats points 3 to 4, #of points= 2 Task 2 treats points 5 to 6, #of points= 2 Task 3 treats points 7 to 8, #of points= 2 Task 4 treats points 9 to 10, #of points= 2 Task 5 treats points 11 to 11, #of points= 1 Task 6 treats points 12 to 12, #of points= 1 Task 7 treats points 13 to 13, #of points= 1 Task 8 treats points 14 to 14, #of points= 1 Task 9 treats points 15 to 15, #of points= 1 Task 10 treats points 16 to 16, #of points= 1 Task 11 treats points 17 to 17, #of points= 1 ========================================== TBREF: GREF for energy: 12 0.01150402 0.38999642 tbref NCLS loop: 17 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 2, #of points= 2 Task 1 treats points 3 to 4, #of points= 2 Task 2 treats points 5 to 6, #of points= 2 Task 3 treats points 7 to 8, #of points= 2 Task 4 treats points 9 to 10, #of points= 2 Task 5 treats points 11 to 11, #of points= 1 Task 6 treats points 12 to 12, #of points= 1 Task 7 treats points 13 to 13, #of points= 1 Task 8 treats points 14 to 14, #of points= 1 Task 9 treats points 15 to 15, #of points= 1 Task 10 treats points 16 to 16, #of points= 1 Task 11 treats points 17 to 17, #of points= 1 ========================================== TBREF: GREF for energy: 13 0.05789324 0.38999642 tbref NCLS loop: 17 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 2, #of points= 2 Task 1 treats points 3 to 4, #of points= 2 Task 2 treats points 5 to 6, #of points= 2 Task 3 treats points 7 to 8, #of points= 2 Task 4 treats points 9 to 10, #of points= 2 Task 5 treats points 11 to 11, #of points= 1 Task 6 treats points 12 to 12, #of points= 1 Task 7 treats points 13 to 13, #of points= 1 Task 8 treats points 14 to 14, #of points= 1 Task 9 treats points 15 to 15, #of points= 1 Task 10 treats points 16 to 16, #of points= 1 Task 11 treats points 17 to 17, #of points= 1 ========================================== TBREF: GREF for energy: 14 0.08484568 0.38999642 tbref NCLS loop: 17 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 2, #of points= 2 Task 1 treats points 3 to 4, #of points= 2 Task 2 treats points 5 to 6, #of points= 2 Task 3 treats points 7 to 8, #of points= 2 Task 4 treats points 9 to 10, #of points= 2 Task 5 treats points 11 to 11, #of points= 1 Task 6 treats points 12 to 12, #of points= 1 Task 7 treats points 13 to 13, #of points= 1 Task 8 treats points 14 to 14, #of points= 1 Task 9 treats points 15 to 15, #of points= 1 Task 10 treats points 16 to 16, #of points= 1 Task 11 treats points 17 to 17, #of points= 1 ========================================== TBREF: GREF for energy: 15 0.12243632 0.38999642 tbref NCLS loop: 17 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 2, #of points= 2 Task 1 treats points 3 to 4, #of points= 2 Task 2 treats points 5 to 6, #of points= 2 Task 3 treats points 7 to 8, #of points= 2 Task 4 treats points 9 to 10, #of points= 2 Task 5 treats points 11 to 11, #of points= 1 Task 6 treats points 12 to 12, #of points= 1 Task 7 treats points 13 to 13, #of points= 1 Task 8 treats points 14 to 14, #of points= 1 Task 9 treats points 15 to 15, #of points= 1 Task 10 treats points 16 to 16, #of points= 1 Task 11 treats points 17 to 17, #of points= 1 ========================================== TBREF: GREF for energy: 16 0.22929640 0.38999642 tbref NCLS loop: 17 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 2, #of points= 2 Task 1 treats points 3 to 4, #of points= 2 Task 2 treats points 5 to 6, #of points= 2 Task 3 treats points 7 to 8, #of points= 2 Task 4 treats points 9 to 10, #of points= 2 Task 5 treats points 11 to 11, #of points= 1 Task 6 treats points 12 to 12, #of points= 1 Task 7 treats points 13 to 13, #of points= 1 Task 8 treats points 14 to 14, #of points= 1 Task 9 treats points 15 to 15, #of points= 1 Task 10 treats points 16 to 16, #of points= 1 Task 11 treats points 17 to 17, #of points= 1 ========================================== TBREF: GREF for energy: 17 0.33383393 0.38999642 tbref NCLS loop: 17 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 2, #of points= 2 Task 1 treats points 3 to 4, #of points= 2 Task 2 treats points 5 to 6, #of points= 2 Task 3 treats points 7 to 8, #of points= 2 Task 4 treats points 9 to 10, #of points= 2 Task 5 treats points 11 to 11, #of points= 1 Task 6 treats points 12 to 12, #of points= 1 Task 7 treats points 13 to 13, #of points= 1 Task 8 treats points 14 to 14, #of points= 1 Task 9 treats points 15 to 15, #of points= 1 Task 10 treats points 16 to 16, #of points= 1 Task 11 treats points 17 to 17, #of points= 1 ========================================== TBREF: GREF for energy: 18 0.35729586 0.36213953 tbref NCLS loop: 17 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 2, #of points= 2 Task 1 treats points 3 to 4, #of points= 2 Task 2 treats points 5 to 6, #of points= 2 Task 3 treats points 7 to 8, #of points= 2 Task 4 treats points 9 to 10, #of points= 2 Task 5 treats points 11 to 11, #of points= 1 Task 6 treats points 12 to 12, #of points= 1 Task 7 treats points 13 to 13, #of points= 1 Task 8 treats points 14 to 14, #of points= 1 Task 9 treats points 15 to 15, #of points= 1 Task 10 treats points 16 to 16, #of points= 1 Task 11 treats points 17 to 17, #of points= 1 ========================================== TBREF: GREF for energy: 19 0.35729586 0.30642576 tbref NCLS loop: 17 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 2, #of points= 2 Task 1 treats points 3 to 4, #of points= 2 Task 2 treats points 5 to 6, #of points= 2 Task 3 treats points 7 to 8, #of points= 2 Task 4 treats points 9 to 10, #of points= 2 Task 5 treats points 11 to 11, #of points= 1 Task 6 treats points 12 to 12, #of points= 1 Task 7 treats points 13 to 13, #of points= 1 Task 8 treats points 14 to 14, #of points= 1 Task 9 treats points 15 to 15, #of points= 1 Task 10 treats points 16 to 16, #of points= 1 Task 11 treats points 17 to 17, #of points= 1 ========================================== TBREF: GREF for energy: 20 0.35729586 0.25071198 tbref NCLS loop: 17 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 2, #of points= 2 Task 1 treats points 3 to 4, #of points= 2 Task 2 treats points 5 to 6, #of points= 2 Task 3 treats points 7 to 8, #of points= 2 Task 4 treats points 9 to 10, #of points= 2 Task 5 treats points 11 to 11, #of points= 1 Task 6 treats points 12 to 12, #of points= 1 Task 7 treats points 13 to 13, #of points= 1 Task 8 treats points 14 to 14, #of points= 1 Task 9 treats points 15 to 15, #of points= 1 Task 10 treats points 16 to 16, #of points= 1 Task 11 treats points 17 to 17, #of points= 1 ========================================== TBREF: GREF for energy: 21 0.35729586 0.19499821 tbref NCLS loop: 17 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 2, #of points= 2 Task 1 treats points 3 to 4, #of points= 2 Task 2 treats points 5 to 6, #of points= 2 Task 3 treats points 7 to 8, #of points= 2 Task 4 treats points 9 to 10, #of points= 2 Task 5 treats points 11 to 11, #of points= 1 Task 6 treats points 12 to 12, #of points= 1 Task 7 treats points 13 to 13, #of points= 1 Task 8 treats points 14 to 14, #of points= 1 Task 9 treats points 15 to 15, #of points= 1 Task 10 treats points 16 to 16, #of points= 1 Task 11 treats points 17 to 17, #of points= 1 ========================================== TBREF: GREF for energy: 22 0.35729586 0.13928444 tbref NCLS loop: 17 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 2, #of points= 2 Task 1 treats points 3 to 4, #of points= 2 Task 2 treats points 5 to 6, #of points= 2 Task 3 treats points 7 to 8, #of points= 2 Task 4 treats points 9 to 10, #of points= 2 Task 5 treats points 11 to 11, #of points= 1 Task 6 treats points 12 to 12, #of points= 1 Task 7 treats points 13 to 13, #of points= 1 Task 8 treats points 14 to 14, #of points= 1 Task 9 treats points 15 to 15, #of points= 1 Task 10 treats points 16 to 16, #of points= 1 Task 11 treats points 17 to 17, #of points= 1 ========================================== TBREF: GREF for energy: 23 0.35729586 0.08357066 tbref NCLS loop: 17 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 2, #of points= 2 Task 1 treats points 3 to 4, #of points= 2 Task 2 treats points 5 to 6, #of points= 2 Task 3 treats points 7 to 8, #of points= 2 Task 4 treats points 9 to 10, #of points= 2 Task 5 treats points 11 to 11, #of points= 1 Task 6 treats points 12 to 12, #of points= 1 Task 7 treats points 13 to 13, #of points= 1 Task 8 treats points 14 to 14, #of points= 1 Task 9 treats points 15 to 15, #of points= 1 Task 10 treats points 16 to 16, #of points= 1 Task 11 treats points 17 to 17, #of points= 1 ========================================== TBREF: GREF for energy: 24 0.35729586 0.02785689 tbref NCLS loop: 17 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 2, #of points= 2 Task 1 treats points 3 to 4, #of points= 2 Task 2 treats points 5 to 6, #of points= 2 Task 3 treats points 7 to 8, #of points= 2 Task 4 treats points 9 to 10, #of points= 2 Task 5 treats points 11 to 11, #of points= 1 Task 6 treats points 12 to 12, #of points= 1 Task 7 treats points 13 to 13, #of points= 1 Task 8 treats points 14 to 14, #of points= 1 Task 9 treats points 15 to 15, #of points= 1 Task 10 treats points 16 to 16, #of points= 1 Task 11 treats points 17 to 17, #of points= 1 ========================================== =============================================================================== < KKR1a finished > =============================================================================== =============================================================================== Inversion algorithm used : BANDED MATRIX (slab) =============================================================================== ************ IE = 1 ENERGY = -0.500000 0.043953 KMESH = 4 kkrmat k loop: 3 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 1, #of points= 1 Task 1 treats points 2 to 2, #of points= 1 Task 2 treats points 3 to 3, #of points= 1 Task 3 treats points 4 to 3, #of points= 0 Task 4 treats points 4 to 3, #of points= 0 Task 5 treats points 4 to 3, #of points= 0 Task 6 treats points 4 to 3, #of points= 0 Task 7 treats points 4 to 3, #of points= 0 Task 8 treats points 4 to 3, #of points= 0 Task 9 treats points 4 to 3, #of points= 0 Task 10 treats points 4 to 3, #of points= 0 Task 11 treats points 4 to 3, #of points= 0 ========================================== Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% || ************ IE = 2 ENERGY = -0.500000 0.194998 KMESH = 3 kkrmat k loop: 6 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 1, #of points= 1 Task 1 treats points 2 to 2, #of points= 1 Task 2 treats points 3 to 3, #of points= 1 Task 3 treats points 4 to 4, #of points= 1 Task 4 treats points 5 to 5, #of points= 1 Task 5 treats points 6 to 6, #of points= 1 Task 6 treats points 7 to 6, #of points= 0 Task 7 treats points 7 to 6, #of points= 0 Task 8 treats points 7 to 6, #of points= 0 Task 9 treats points 7 to 6, #of points= 0 Task 10 treats points 7 to 6, #of points= 0 Task 11 treats points 7 to 6, #of points= 0 ========================================== Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% || ************ IE = 3 ENERGY = -0.500000 0.346043 KMESH = 4 kkrmat k loop: 3 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 1, #of points= 1 Task 1 treats points 2 to 2, #of points= 1 Task 2 treats points 3 to 3, #of points= 1 Task 3 treats points 4 to 3, #of points= 0 Task 4 treats points 4 to 3, #of points= 0 Task 5 treats points 4 to 3, #of points= 0 Task 6 treats points 4 to 3, #of points= 0 Task 7 treats points 4 to 3, #of points= 0 Task 8 treats points 4 to 3, #of points= 0 Task 9 treats points 4 to 3, #of points= 0 Task 10 treats points 4 to 3, #of points= 0 Task 11 treats points 4 to 3, #of points= 0 ========================================== Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% || ************ IE = 4 ENERGY = -0.493563 0.389996 KMESH = 4 kkrmat k loop: 3 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 1, #of points= 1 Task 1 treats points 2 to 2, #of points= 1 Task 2 treats points 3 to 3, #of points= 1 Task 3 treats points 4 to 3, #of points= 0 Task 4 treats points 4 to 3, #of points= 0 Task 5 treats points 4 to 3, #of points= 0 Task 6 treats points 4 to 3, #of points= 0 Task 7 treats points 4 to 3, #of points= 0 Task 8 treats points 4 to 3, #of points= 0 Task 9 treats points 4 to 3, #of points= 0 Task 10 treats points 4 to 3, #of points= 0 Task 11 treats points 4 to 3, #of points= 0 ========================================== Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% || ************ IE = 5 ENERGY = -0.466611 0.389996 KMESH = 4 kkrmat k loop: 3 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 1, #of points= 1 Task 1 treats points 2 to 2, #of points= 1 Task 2 treats points 3 to 3, #of points= 1 Task 3 treats points 4 to 3, #of points= 0 Task 4 treats points 4 to 3, #of points= 0 Task 5 treats points 4 to 3, #of points= 0 Task 6 treats points 4 to 3, #of points= 0 Task 7 treats points 4 to 3, #of points= 0 Task 8 treats points 4 to 3, #of points= 0 Task 9 treats points 4 to 3, #of points= 0 Task 10 treats points 4 to 3, #of points= 0 Task 11 treats points 4 to 3, #of points= 0 ========================================== Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% || ************ IE = 6 ENERGY = -0.420222 0.389996 KMESH = 4 kkrmat k loop: 3 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 1, #of points= 1 Task 1 treats points 2 to 2, #of points= 1 Task 2 treats points 3 to 3, #of points= 1 Task 3 treats points 4 to 3, #of points= 0 Task 4 treats points 4 to 3, #of points= 0 Task 5 treats points 4 to 3, #of points= 0 Task 6 treats points 4 to 3, #of points= 0 Task 7 treats points 4 to 3, #of points= 0 Task 8 treats points 4 to 3, #of points= 0 Task 9 treats points 4 to 3, #of points= 0 Task 10 treats points 4 to 3, #of points= 0 Task 11 treats points 4 to 3, #of points= 0 ========================================== Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% || ************ IE = 7 ENERGY = -0.357825 0.389996 KMESH = 4 kkrmat k loop: 3 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 1, #of points= 1 Task 1 treats points 2 to 2, #of points= 1 Task 2 treats points 3 to 3, #of points= 1 Task 3 treats points 4 to 3, #of points= 0 Task 4 treats points 4 to 3, #of points= 0 Task 5 treats points 4 to 3, #of points= 0 Task 6 treats points 4 to 3, #of points= 0 Task 7 treats points 4 to 3, #of points= 0 Task 8 treats points 4 to 3, #of points= 0 Task 9 treats points 4 to 3, #of points= 0 Task 10 treats points 4 to 3, #of points= 0 Task 11 treats points 4 to 3, #of points= 0 ========================================== Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% || ************ IE = 8 ENERGY = -0.284047 0.389996 KMESH = 4 kkrmat k loop: 3 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 1, #of points= 1 Task 1 treats points 2 to 2, #of points= 1 Task 2 treats points 3 to 3, #of points= 1 Task 3 treats points 4 to 3, #of points= 0 Task 4 treats points 4 to 3, #of points= 0 Task 5 treats points 4 to 3, #of points= 0 Task 6 treats points 4 to 3, #of points= 0 Task 7 treats points 4 to 3, #of points= 0 Task 8 treats points 4 to 3, #of points= 0 Task 9 treats points 4 to 3, #of points= 0 Task 10 treats points 4 to 3, #of points= 0 Task 11 treats points 4 to 3, #of points= 0 ========================================== Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% || ************ IE = 9 ENERGY = -0.204359 0.389996 KMESH = 4 kkrmat k loop: 3 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 1, #of points= 1 Task 1 treats points 2 to 2, #of points= 1 Task 2 treats points 3 to 3, #of points= 1 Task 3 treats points 4 to 3, #of points= 0 Task 4 treats points 4 to 3, #of points= 0 Task 5 treats points 4 to 3, #of points= 0 Task 6 treats points 4 to 3, #of points= 0 Task 7 treats points 4 to 3, #of points= 0 Task 8 treats points 4 to 3, #of points= 0 Task 9 treats points 4 to 3, #of points= 0 Task 10 treats points 4 to 3, #of points= 0 Task 11 treats points 4 to 3, #of points= 0 ========================================== Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% || ************ IE = 10 ENERGY = -0.124671 0.389996 KMESH = 4 kkrmat k loop: 3 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 1, #of points= 1 Task 1 treats points 2 to 2, #of points= 1 Task 2 treats points 3 to 3, #of points= 1 Task 3 treats points 4 to 3, #of points= 0 Task 4 treats points 4 to 3, #of points= 0 Task 5 treats points 4 to 3, #of points= 0 Task 6 treats points 4 to 3, #of points= 0 Task 7 treats points 4 to 3, #of points= 0 Task 8 treats points 4 to 3, #of points= 0 Task 9 treats points 4 to 3, #of points= 0 Task 10 treats points 4 to 3, #of points= 0 Task 11 treats points 4 to 3, #of points= 0 ========================================== Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% || ************ IE = 11 ENERGY = -0.050893 0.389996 KMESH = 4 kkrmat k loop: 3 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 1, #of points= 1 Task 1 treats points 2 to 2, #of points= 1 Task 2 treats points 3 to 3, #of points= 1 Task 3 treats points 4 to 3, #of points= 0 Task 4 treats points 4 to 3, #of points= 0 Task 5 treats points 4 to 3, #of points= 0 Task 6 treats points 4 to 3, #of points= 0 Task 7 treats points 4 to 3, #of points= 0 Task 8 treats points 4 to 3, #of points= 0 Task 9 treats points 4 to 3, #of points= 0 Task 10 treats points 4 to 3, #of points= 0 Task 11 treats points 4 to 3, #of points= 0 ========================================== Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% || ************ IE = 12 ENERGY = 0.011504 0.389996 KMESH = 4 kkrmat k loop: 3 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 1, #of points= 1 Task 1 treats points 2 to 2, #of points= 1 Task 2 treats points 3 to 3, #of points= 1 Task 3 treats points 4 to 3, #of points= 0 Task 4 treats points 4 to 3, #of points= 0 Task 5 treats points 4 to 3, #of points= 0 Task 6 treats points 4 to 3, #of points= 0 Task 7 treats points 4 to 3, #of points= 0 Task 8 treats points 4 to 3, #of points= 0 Task 9 treats points 4 to 3, #of points= 0 Task 10 treats points 4 to 3, #of points= 0 Task 11 treats points 4 to 3, #of points= 0 ========================================== Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% || ************ IE = 13 ENERGY = 0.057893 0.389996 KMESH = 4 kkrmat k loop: 3 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 1, #of points= 1 Task 1 treats points 2 to 2, #of points= 1 Task 2 treats points 3 to 3, #of points= 1 Task 3 treats points 4 to 3, #of points= 0 Task 4 treats points 4 to 3, #of points= 0 Task 5 treats points 4 to 3, #of points= 0 Task 6 treats points 4 to 3, #of points= 0 Task 7 treats points 4 to 3, #of points= 0 Task 8 treats points 4 to 3, #of points= 0 Task 9 treats points 4 to 3, #of points= 0 Task 10 treats points 4 to 3, #of points= 0 Task 11 treats points 4 to 3, #of points= 0 ========================================== Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% || ************ IE = 14 ENERGY = 0.084846 0.389996 KMESH = 4 kkrmat k loop: 3 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 1, #of points= 1 Task 1 treats points 2 to 2, #of points= 1 Task 2 treats points 3 to 3, #of points= 1 Task 3 treats points 4 to 3, #of points= 0 Task 4 treats points 4 to 3, #of points= 0 Task 5 treats points 4 to 3, #of points= 0 Task 6 treats points 4 to 3, #of points= 0 Task 7 treats points 4 to 3, #of points= 0 Task 8 treats points 4 to 3, #of points= 0 Task 9 treats points 4 to 3, #of points= 0 Task 10 treats points 4 to 3, #of points= 0 Task 11 treats points 4 to 3, #of points= 0 ========================================== Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% || ************ IE = 15 ENERGY = 0.122436 0.389996 KMESH = 4 kkrmat k loop: 3 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 1, #of points= 1 Task 1 treats points 2 to 2, #of points= 1 Task 2 treats points 3 to 3, #of points= 1 Task 3 treats points 4 to 3, #of points= 0 Task 4 treats points 4 to 3, #of points= 0 Task 5 treats points 4 to 3, #of points= 0 Task 6 treats points 4 to 3, #of points= 0 Task 7 treats points 4 to 3, #of points= 0 Task 8 treats points 4 to 3, #of points= 0 Task 9 treats points 4 to 3, #of points= 0 Task 10 treats points 4 to 3, #of points= 0 Task 11 treats points 4 to 3, #of points= 0 ========================================== Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% || ************ IE = 16 ENERGY = 0.229296 0.389996 KMESH = 4 kkrmat k loop: 3 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 1, #of points= 1 Task 1 treats points 2 to 2, #of points= 1 Task 2 treats points 3 to 3, #of points= 1 Task 3 treats points 4 to 3, #of points= 0 Task 4 treats points 4 to 3, #of points= 0 Task 5 treats points 4 to 3, #of points= 0 Task 6 treats points 4 to 3, #of points= 0 Task 7 treats points 4 to 3, #of points= 0 Task 8 treats points 4 to 3, #of points= 0 Task 9 treats points 4 to 3, #of points= 0 Task 10 treats points 4 to 3, #of points= 0 Task 11 treats points 4 to 3, #of points= 0 ========================================== Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% || ************ IE = 17 ENERGY = 0.333834 0.389996 KMESH = 4 kkrmat k loop: 3 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 1, #of points= 1 Task 1 treats points 2 to 2, #of points= 1 Task 2 treats points 3 to 3, #of points= 1 Task 3 treats points 4 to 3, #of points= 0 Task 4 treats points 4 to 3, #of points= 0 Task 5 treats points 4 to 3, #of points= 0 Task 6 treats points 4 to 3, #of points= 0 Task 7 treats points 4 to 3, #of points= 0 Task 8 treats points 4 to 3, #of points= 0 Task 9 treats points 4 to 3, #of points= 0 Task 10 treats points 4 to 3, #of points= 0 Task 11 treats points 4 to 3, #of points= 0 ========================================== Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% || ************ IE = 18 ENERGY = 0.357296 0.362140 KMESH = 4 kkrmat k loop: 3 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 1, #of points= 1 Task 1 treats points 2 to 2, #of points= 1 Task 2 treats points 3 to 3, #of points= 1 Task 3 treats points 4 to 3, #of points= 0 Task 4 treats points 4 to 3, #of points= 0 Task 5 treats points 4 to 3, #of points= 0 Task 6 treats points 4 to 3, #of points= 0 Task 7 treats points 4 to 3, #of points= 0 Task 8 treats points 4 to 3, #of points= 0 Task 9 treats points 4 to 3, #of points= 0 Task 10 treats points 4 to 3, #of points= 0 Task 11 treats points 4 to 3, #of points= 0 ========================================== Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% || ************ IE = 19 ENERGY = 0.357296 0.306426 KMESH = 4 kkrmat k loop: 3 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 1, #of points= 1 Task 1 treats points 2 to 2, #of points= 1 Task 2 treats points 3 to 3, #of points= 1 Task 3 treats points 4 to 3, #of points= 0 Task 4 treats points 4 to 3, #of points= 0 Task 5 treats points 4 to 3, #of points= 0 Task 6 treats points 4 to 3, #of points= 0 Task 7 treats points 4 to 3, #of points= 0 Task 8 treats points 4 to 3, #of points= 0 Task 9 treats points 4 to 3, #of points= 0 Task 10 treats points 4 to 3, #of points= 0 Task 11 treats points 4 to 3, #of points= 0 ========================================== Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% || ************ IE = 20 ENERGY = 0.357296 0.250712 KMESH = 4 kkrmat k loop: 3 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 1, #of points= 1 Task 1 treats points 2 to 2, #of points= 1 Task 2 treats points 3 to 3, #of points= 1 Task 3 treats points 4 to 3, #of points= 0 Task 4 treats points 4 to 3, #of points= 0 Task 5 treats points 4 to 3, #of points= 0 Task 6 treats points 4 to 3, #of points= 0 Task 7 treats points 4 to 3, #of points= 0 Task 8 treats points 4 to 3, #of points= 0 Task 9 treats points 4 to 3, #of points= 0 Task 10 treats points 4 to 3, #of points= 0 Task 11 treats points 4 to 3, #of points= 0 ========================================== Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% || ************ IE = 21 ENERGY = 0.357296 0.194998 KMESH = 3 kkrmat k loop: 6 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 1, #of points= 1 Task 1 treats points 2 to 2, #of points= 1 Task 2 treats points 3 to 3, #of points= 1 Task 3 treats points 4 to 4, #of points= 1 Task 4 treats points 5 to 5, #of points= 1 Task 5 treats points 6 to 6, #of points= 1 Task 6 treats points 7 to 6, #of points= 0 Task 7 treats points 7 to 6, #of points= 0 Task 8 treats points 7 to 6, #of points= 0 Task 9 treats points 7 to 6, #of points= 0 Task 10 treats points 7 to 6, #of points= 0 Task 11 treats points 7 to 6, #of points= 0 ========================================== Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% || ************ IE = 22 ENERGY = 0.357296 0.139284 KMESH = 3 kkrmat k loop: 6 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 1, #of points= 1 Task 1 treats points 2 to 2, #of points= 1 Task 2 treats points 3 to 3, #of points= 1 Task 3 treats points 4 to 4, #of points= 1 Task 4 treats points 5 to 5, #of points= 1 Task 5 treats points 6 to 6, #of points= 1 Task 6 treats points 7 to 6, #of points= 0 Task 7 treats points 7 to 6, #of points= 0 Task 8 treats points 7 to 6, #of points= 0 Task 9 treats points 7 to 6, #of points= 0 Task 10 treats points 7 to 6, #of points= 0 Task 11 treats points 7 to 6, #of points= 0 ========================================== Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% || ************ IE = 23 ENERGY = 0.357296 0.083571 KMESH = 2 kkrmat k loop: 10 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 1, #of points= 1 Task 1 treats points 2 to 2, #of points= 1 Task 2 treats points 3 to 3, #of points= 1 Task 3 treats points 4 to 4, #of points= 1 Task 4 treats points 5 to 5, #of points= 1 Task 5 treats points 6 to 6, #of points= 1 Task 6 treats points 7 to 7, #of points= 1 Task 7 treats points 8 to 8, #of points= 1 Task 8 treats points 9 to 9, #of points= 1 Task 9 treats points 10 to 10, #of points= 1 Task 10 treats points 11 to 10, #of points= 0 Task 11 treats points 11 to 10, #of points= 0 ========================================== Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% || ************ IE = 24 ENERGY = 0.357296 0.027857 KMESH = 1 kkrmat k loop: 21 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 2, #of points= 2 Task 1 treats points 3 to 4, #of points= 2 Task 2 treats points 5 to 6, #of points= 2 Task 3 treats points 7 to 8, #of points= 2 Task 4 treats points 9 to 10, #of points= 2 Task 5 treats points 11 to 12, #of points= 2 Task 6 treats points 13 to 14, #of points= 2 Task 7 treats points 15 to 16, #of points= 2 Task 8 treats points 17 to 18, #of points= 2 Task 9 treats points 19 to 19, #of points= 1 Task 10 treats points 20 to 20, #of points= 1 Task 11 treats points 21 to 21, #of points= 1 ========================================== Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||| =============================================================================== < KKR1b finished > =============================================================================== ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 2, #of points= 2 Task 1 treats points 3 to 4, #of points= 2 Task 2 treats points 5 to 6, #of points= 2 Task 3 treats points 7 to 8, #of points= 2 Task 4 treats points 9 to 10, #of points= 2 Task 5 treats points 11 to 12, #of points= 2 Task 6 treats points 13 to 14, #of points= 2 Task 7 treats points 15 to 16, #of points= 2 Task 8 treats points 17 to 17, #of points= 1 Task 9 treats points 18 to 18, #of points= 1 Task 10 treats points 19 to 19, #of points= 1 Task 11 treats points 20 to 20, #of points= 1 ========================================== atom 1 energy 1 (-0.500000000000000,4.395324614552068E-002) energy 2 (-0.500000000000000,0.194998210530480) energy 3 (-0.500000000000000,0.346043174915440) energy 4 (-0.493563496761321,0.389996421060960) energy 5 (-0.466611063882173,0.389996421060960) energy 6 (-0.420221844766120,0.389996421060960) energy 7 (-0.357825055404513,0.389996421060960) energy 8 (-0.284046942353410,0.389996421060960) energy 9 (-0.204358909898172,0.389996421060960) energy 10 (-0.124670877442934,0.389996421060960) energy 11 (-5.089276439183116E-002,0.389996421060960) energy 12 (1.150402496977554E-002,0.389996421060960) energy 13 (5.789324408582880E-002,0.389996421060960) energy 14 (8.484567696497625E-002,0.389996421060960) energy 15 (0.122436321678514,0.389996421060960) energy 16 (0.229296402440545,0.389996421060960) energy 17 (0.333833934774899,0.389996421060960) energy 18 (0.357295858203656,0.362139533842320) energy 19 (0.357295858203656,0.306425759405040) energy 20 (0.357295858203656,0.250711984967760) energy 21 (0.357295858203656,0.194998210530480) energy 22 (0.357295858203656,0.139284436093200) energy 23 (0.357295858203656,8.357066165592009E-002) energy 24 (0.357295858203656,2.785688721864003E-002) atom 2 energy 1 (-0.500000000000000,4.395324614552068E-002) energy 2 (-0.500000000000000,0.194998210530480) energy 3 (-0.500000000000000,0.346043174915440) energy 4 (-0.493563496761321,0.389996421060960) energy 5 (-0.466611063882173,0.389996421060960) energy 6 (-0.420221844766120,0.389996421060960) energy 7 (-0.357825055404513,0.389996421060960) energy 8 (-0.284046942353410,0.389996421060960) energy 9 (-0.204358909898172,0.389996421060960) energy 10 (-0.124670877442934,0.389996421060960) energy 11 (-5.089276439183116E-002,0.389996421060960) energy 12 (1.150402496977554E-002,0.389996421060960) energy 13 (5.789324408582880E-002,0.389996421060960) energy 14 (8.484567696497625E-002,0.389996421060960) energy 15 (0.122436321678514,0.389996421060960) energy 16 (0.229296402440545,0.389996421060960) energy 17 (0.333833934774899,0.389996421060960) energy 18 (0.357295858203656,0.362139533842320) energy 19 (0.357295858203656,0.306425759405040) energy 20 (0.357295858203656,0.250711984967760) energy 21 (0.357295858203656,0.194998210530480) energy 22 (0.357295858203656,0.139284436093200) energy 23 (0.357295858203656,8.357066165592009E-002) energy 24 (0.357295858203656,2.785688721864003E-002) ############################################ l-decomposed valence charges ############################################ ATOM Ne ========================== 1 s = NaN p = NaN d = NaN ns 0.00000000 ------------------- TOT NaN ========================== 2 s = NaN p = NaN d = NaN ns 0.00000000 ------------------- TOT NaN ========================== 3 s = NaN p = NaN d = NaN ns 0.00000000 ------------------- TOT NaN ========================== 4 s = NaN p = NaN d = NaN ns 0.00000000 ------------------- TOT NaN ========================== 5 s = NaN p = NaN d = NaN ns 0.00000000 ------------------- TOT NaN ========================== 6 s = NaN p = NaN d = NaN ns 0.00000000 ------------------- TOT NaN ========================== 7 s = NaN p = NaN d = NaN ns 0.00000000 ------------------- TOT NaN ========================== 8 s = NaN p = NaN d = NaN ns 0.00000000 ------------------- TOT NaN ========================== 9 s = NaN p = NaN d = NaN ns 0.00000000 ------------------- TOT NaN ========================== 10 s = NaN p = NaN d = NaN ns 0.00000000 ------------------- TOT NaN ========================== 11 s = NaN p = NaN d = NaN ns 0.00000000 ------------------- TOT NaN ========================== 12 s = NaN p = NaN d = NaN ns 0.00000000 ------------------- TOT NaN ========================== 13 s = NaN p = NaN d = NaN ns 0.00000000 ------------------- TOT NaN ========================== 14 s = NaN p = NaN d = NaN ns 0.00000000 ------------------- TOT NaN ========================== 15 s = NaN p = NaN d = NaN ns 0.00000000 ------------------- TOT NaN ========================== 16 s = NaN p = NaN d = NaN ns 0.00000000 ------------------- TOT NaN ========================== 17 s = NaN p = NaN d = NaN ns 0.00000000 ------------------- TOT NaN ========================== 18 s = NaN p = NaN d = NaN ns 0.00000000 ------------------- TOT NaN ========================== 19 s = NaN p = NaN d = NaN ns 0.00000000 ------------------- TOT NaN ========================== 20 s = NaN p = NaN d = NaN ns 0.00000000 ------------------- TOT NaN ############################################ Sum of valence charges of atoms (local summation) NaN ############################################################################## CORE STATES ############################################################################## nuclear charge 0.000000 core charge = 0.000000 nuclear charge 0.000000 core charge = 0.000000 nuclear charge 0.000000 core charge = 0.000000 30 0 349 345 4.99999960D+01 4.99999980D+01 5.00000000D+01 31 0 349 345 4.99999980D+01 4.99999990D+01 5.00000000D+01 32 0 349 345 4.99999990D+01 4.99999995D+01 5.00000000D+01 33 0 349 345 4.99999995D+01 4.99999998D+01 5.00000000D+01 34 0 349 345 4.99999998D+01 4.99999999D+01 5.00000000D+01 35 0 349 345 4.99999999D+01 4.99999999D+01 5.00000000D+01 36 0 349 345 4.99999999D+01 5.00000000D+01 5.00000000D+01 37 0 349 345 5.00000000D+01 5.00000000D+01 5.00000000D+01 38 0 349 345 5.00000000D+01 5.00000000D+01 5.00000000D+01 39 0 349 345 5.00000000D+01 5.00000000D+01 5.00000000D+01 40 0 349 345 5.00000000D+01 5.00000000D+01 5.00000000D+01 PK!j\\9masci_tools/tests/files/kkr/parse_Nan_result/output.2.txt# serial: kkrjm_v2.2-62-g7801b9a_mpi_20180115094957 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 2, #of points= 2 Task 1 treats points 3 to 4, #of points= 2 Task 2 treats points 5 to 6, #of points= 2 Task 3 treats points 7 to 8, #of points= 2 Task 4 treats points 9 to 10, #of points= 2 Task 5 treats points 11 to 12, #of points= 2 Task 6 treats points 13 to 14, #of points= 2 Task 7 treats points 15 to 16, #of points= 2 Task 8 treats points 17 to 17, #of points= 1 Task 9 treats points 18 to 18, #of points= 1 Task 10 treats points 19 to 19, #of points= 1 Task 11 treats points 20 to 20, #of points= 1 ========================================== atom: 1 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 24, #of points= 24 ========================================== CALCTMAT: IE= 1 ATOM: 1 energy: 1 (-0.500000000000000,4.395324614552068E-002) CALCTMAT: IE= 2 ATOM: 1 energy: 2 (-0.500000000000000,0.194998210530480) CALCTMAT: IE= 3 ATOM: 1 energy: 3 (-0.500000000000000,0.346043174915440) CALCTMAT: IE= 4 ATOM: 1 energy: 4 (-0.493019213214972,0.389996421060960) CALCTMAT: IE= 5 ATOM: 1 energy: 5 (-0.463787628876376,0.389996421060960) CALCTMAT: IE= 6 ATOM: 1 energy: 6 (-0.413475644905471,0.389996421060960) CALCTMAT: IE= 7 ATOM: 1 energy: 7 (-0.345802458634684,0.389996421060960) CALCTMAT: IE= 8 ATOM: 1 energy: 8 (-0.265785521252219,0.389996421060960) CALCTMAT: IE= 9 ATOM: 1 energy: 9 (-0.179358909898172,0.389996421060960) CALCTMAT: IE= 10 ATOM: 1 energy: 10 (-9.293229854412542E-002,0.389996421060960) CALCTMAT: IE= 11 ATOM: 1 energy: 11 (-1.291536116166092E-002,0.389996421060960) CALCTMAT: IE= 12 ATOM: 1 energy: 12 (5.475782510912672E-002,0.389996421060960) CALCTMAT: IE= 13 ATOM: 1 energy: 13 (0.105069809080031,0.389996421060960) CALCTMAT: IE= 14 ATOM: 1 energy: 14 (0.134301393418628,0.389996421060960) CALCTMAT: IE= 15 ATOM: 1 energy: 15 (0.172436321678514,0.389996421060960) CALCTMAT: IE= 16 ATOM: 1 energy: 16 (0.279296402440545,0.389996421060960) CALCTMAT: IE= 17 ATOM: 1 energy: 17 (0.383833934774899,0.389996421060960) CALCTMAT: IE= 18 ATOM: 1 energy: 18 (0.407295858203656,0.362139533842320) CALCTMAT: IE= 19 ATOM: 1 energy: 19 (0.407295858203656,0.306425759405040) CALCTMAT: IE= 20 ATOM: 1 energy: 20 (0.407295858203656,0.250711984967760) CALCTMAT: IE= 21 ATOM: 1 energy: 21 (0.407295858203656,0.194998210530480) CALCTMAT: IE= 22 ATOM: 1 energy: 22 (0.407295858203656,0.139284436093200) CALCTMAT: IE= 23 ATOM: 1 energy: 23 (0.407295858203656,8.357066165592009E-002) CALCTMAT: IE= 24 ATOM: 1 energy: 24 (0.407295858203656,2.785688721864003E-002) atom: 2 CALCTMAT: IE= 1 ATOM: 2 energy: 1 (-0.500000000000000,4.395324614552068E-002) CALCTMAT: IE= 2 ATOM: 2 energy: 2 (-0.500000000000000,0.194998210530480) CALCTMAT: IE= 3 ATOM: 2 energy: 3 (-0.500000000000000,0.346043174915440) CALCTMAT: IE= 4 ATOM: 2 energy: 4 (-0.493019213214972,0.389996421060960) CALCTMAT: IE= 5 ATOM: 2 energy: 5 (-0.463787628876376,0.389996421060960) CALCTMAT: IE= 6 ATOM: 2 energy: 6 (-0.413475644905471,0.389996421060960) CALCTMAT: IE= 7 ATOM: 2 energy: 7 (-0.345802458634684,0.389996421060960) CALCTMAT: IE= 8 ATOM: 2 energy: 8 (-0.265785521252219,0.389996421060960) CALCTMAT: IE= 9 ATOM: 2 energy: 9 (-0.179358909898172,0.389996421060960) CALCTMAT: IE= 10 ATOM: 2 energy: 10 (-9.293229854412542E-002,0.389996421060960) CALCTMAT: IE= 11 ATOM: 2 energy: 11 (-1.291536116166092E-002,0.389996421060960) CALCTMAT: IE= 12 ATOM: 2 energy: 12 (5.475782510912672E-002,0.389996421060960) CALCTMAT: IE= 13 ATOM: 2 energy: 13 (0.105069809080031,0.389996421060960) CALCTMAT: IE= 14 ATOM: 2 energy: 14 (0.134301393418628,0.389996421060960) CALCTMAT: IE= 15 ATOM: 2 energy: 15 (0.172436321678514,0.389996421060960) CALCTMAT: IE= 16 ATOM: 2 energy: 16 (0.279296402440545,0.389996421060960) CALCTMAT: IE= 17 ATOM: 2 energy: 17 (0.383833934774899,0.389996421060960) CALCTMAT: IE= 18 ATOM: 2 energy: 18 (0.407295858203656,0.362139533842320) CALCTMAT: IE= 19 ATOM: 2 energy: 19 (0.407295858203656,0.306425759405040) CALCTMAT: IE= 20 ATOM: 2 energy: 20 (0.407295858203656,0.250711984967760) CALCTMAT: IE= 21 ATOM: 2 energy: 21 (0.407295858203656,0.194998210530480) CALCTMAT: IE= 22 ATOM: 2 energy: 22 (0.407295858203656,0.139284436093200) CALCTMAT: IE= 23 ATOM: 2 energy: 23 (0.407295858203656,8.357066165592009E-002) CALCTMAT: IE= 24 ATOM: 2 energy: 24 (0.407295858203656,2.785688721864003E-002) 0 start tbref e-loop TBREF: GREF for energy: 1 -0.50000000 0.04395325 tbref NCLS loop: 17 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 2, #of points= 2 Task 1 treats points 3 to 4, #of points= 2 Task 2 treats points 5 to 6, #of points= 2 Task 3 treats points 7 to 8, #of points= 2 Task 4 treats points 9 to 10, #of points= 2 Task 5 treats points 11 to 11, #of points= 1 Task 6 treats points 12 to 12, #of points= 1 Task 7 treats points 13 to 13, #of points= 1 Task 8 treats points 14 to 14, #of points= 1 Task 9 treats points 15 to 15, #of points= 1 Task 10 treats points 16 to 16, #of points= 1 Task 11 treats points 17 to 17, #of points= 1 ========================================== TBREF: GREF for energy: 2 -0.50000000 0.19499821 tbref NCLS loop: 17 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 2, #of points= 2 Task 1 treats points 3 to 4, #of points= 2 Task 2 treats points 5 to 6, #of points= 2 Task 3 treats points 7 to 8, #of points= 2 Task 4 treats points 9 to 10, #of points= 2 Task 5 treats points 11 to 11, #of points= 1 Task 6 treats points 12 to 12, #of points= 1 Task 7 treats points 13 to 13, #of points= 1 Task 8 treats points 14 to 14, #of points= 1 Task 9 treats points 15 to 15, #of points= 1 Task 10 treats points 16 to 16, #of points= 1 Task 11 treats points 17 to 17, #of points= 1 ========================================== TBREF: GREF for energy: 3 -0.50000000 0.34604317 tbref NCLS loop: 17 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 2, #of points= 2 Task 1 treats points 3 to 4, #of points= 2 Task 2 treats points 5 to 6, #of points= 2 Task 3 treats points 7 to 8, #of points= 2 Task 4 treats points 9 to 10, #of points= 2 Task 5 treats points 11 to 11, #of points= 1 Task 6 treats points 12 to 12, #of points= 1 Task 7 treats points 13 to 13, #of points= 1 Task 8 treats points 14 to 14, #of points= 1 Task 9 treats points 15 to 15, #of points= 1 Task 10 treats points 16 to 16, #of points= 1 Task 11 treats points 17 to 17, #of points= 1 ========================================== TBREF: GREF for energy: 4 -0.49301921 0.38999642 tbref NCLS loop: 17 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 2, #of points= 2 Task 1 treats points 3 to 4, #of points= 2 Task 2 treats points 5 to 6, #of points= 2 Task 3 treats points 7 to 8, #of points= 2 Task 4 treats points 9 to 10, #of points= 2 Task 5 treats points 11 to 11, #of points= 1 Task 6 treats points 12 to 12, #of points= 1 Task 7 treats points 13 to 13, #of points= 1 Task 8 treats points 14 to 14, #of points= 1 Task 9 treats points 15 to 15, #of points= 1 Task 10 treats points 16 to 16, #of points= 1 Task 11 treats points 17 to 17, #of points= 1 ========================================== TBREF: GREF for energy: 5 -0.46378763 0.38999642 tbref NCLS loop: 17 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 2, #of points= 2 Task 1 treats points 3 to 4, #of points= 2 Task 2 treats points 5 to 6, #of points= 2 Task 3 treats points 7 to 8, #of points= 2 Task 4 treats points 9 to 10, #of points= 2 Task 5 treats points 11 to 11, #of points= 1 Task 6 treats points 12 to 12, #of points= 1 Task 7 treats points 13 to 13, #of points= 1 Task 8 treats points 14 to 14, #of points= 1 Task 9 treats points 15 to 15, #of points= 1 Task 10 treats points 16 to 16, #of points= 1 Task 11 treats points 17 to 17, #of points= 1 ========================================== TBREF: GREF for energy: 6 -0.41347564 0.38999642 tbref NCLS loop: 17 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 2, #of points= 2 Task 1 treats points 3 to 4, #of points= 2 Task 2 treats points 5 to 6, #of points= 2 Task 3 treats points 7 to 8, #of points= 2 Task 4 treats points 9 to 10, #of points= 2 Task 5 treats points 11 to 11, #of points= 1 Task 6 treats points 12 to 12, #of points= 1 Task 7 treats points 13 to 13, #of points= 1 Task 8 treats points 14 to 14, #of points= 1 Task 9 treats points 15 to 15, #of points= 1 Task 10 treats points 16 to 16, #of points= 1 Task 11 treats points 17 to 17, #of points= 1 ========================================== TBREF: GREF for energy: 7 -0.34580246 0.38999642 tbref NCLS loop: 17 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 2, #of points= 2 Task 1 treats points 3 to 4, #of points= 2 Task 2 treats points 5 to 6, #of points= 2 Task 3 treats points 7 to 8, #of points= 2 Task 4 treats points 9 to 10, #of points= 2 Task 5 treats points 11 to 11, #of points= 1 Task 6 treats points 12 to 12, #of points= 1 Task 7 treats points 13 to 13, #of points= 1 Task 8 treats points 14 to 14, #of points= 1 Task 9 treats points 15 to 15, #of points= 1 Task 10 treats points 16 to 16, #of points= 1 Task 11 treats points 17 to 17, #of points= 1 ========================================== TBREF: GREF for energy: 8 -0.26578552 0.38999642 tbref NCLS loop: 17 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 2, #of points= 2 Task 1 treats points 3 to 4, #of points= 2 Task 2 treats points 5 to 6, #of points= 2 Task 3 treats points 7 to 8, #of points= 2 Task 4 treats points 9 to 10, #of points= 2 Task 5 treats points 11 to 11, #of points= 1 Task 6 treats points 12 to 12, #of points= 1 Task 7 treats points 13 to 13, #of points= 1 Task 8 treats points 14 to 14, #of points= 1 Task 9 treats points 15 to 15, #of points= 1 Task 10 treats points 16 to 16, #of points= 1 Task 11 treats points 17 to 17, #of points= 1 ========================================== TBREF: GREF for energy: 9 -0.17935891 0.38999642 tbref NCLS loop: 17 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 2, #of points= 2 Task 1 treats points 3 to 4, #of points= 2 Task 2 treats points 5 to 6, #of points= 2 Task 3 treats points 7 to 8, #of points= 2 Task 4 treats points 9 to 10, #of points= 2 Task 5 treats points 11 to 11, #of points= 1 Task 6 treats points 12 to 12, #of points= 1 Task 7 treats points 13 to 13, #of points= 1 Task 8 treats points 14 to 14, #of points= 1 Task 9 treats points 15 to 15, #of points= 1 Task 10 treats points 16 to 16, #of points= 1 Task 11 treats points 17 to 17, #of points= 1 ========================================== TBREF: GREF for energy: 10 -0.09293230 0.38999642 tbref NCLS loop: 17 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 2, #of points= 2 Task 1 treats points 3 to 4, #of points= 2 Task 2 treats points 5 to 6, #of points= 2 Task 3 treats points 7 to 8, #of points= 2 Task 4 treats points 9 to 10, #of points= 2 Task 5 treats points 11 to 11, #of points= 1 Task 6 treats points 12 to 12, #of points= 1 Task 7 treats points 13 to 13, #of points= 1 Task 8 treats points 14 to 14, #of points= 1 Task 9 treats points 15 to 15, #of points= 1 Task 10 treats points 16 to 16, #of points= 1 Task 11 treats points 17 to 17, #of points= 1 ========================================== TBREF: GREF for energy: 11 -0.01291536 0.38999642 tbref NCLS loop: 17 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 2, #of points= 2 Task 1 treats points 3 to 4, #of points= 2 Task 2 treats points 5 to 6, #of points= 2 Task 3 treats points 7 to 8, #of points= 2 Task 4 treats points 9 to 10, #of points= 2 Task 5 treats points 11 to 11, #of points= 1 Task 6 treats points 12 to 12, #of points= 1 Task 7 treats points 13 to 13, #of points= 1 Task 8 treats points 14 to 14, #of points= 1 Task 9 treats points 15 to 15, #of points= 1 Task 10 treats points 16 to 16, #of points= 1 Task 11 treats points 17 to 17, #of points= 1 ========================================== TBREF: GREF for energy: 12 0.05475783 0.38999642 tbref NCLS loop: 17 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 2, #of points= 2 Task 1 treats points 3 to 4, #of points= 2 Task 2 treats points 5 to 6, #of points= 2 Task 3 treats points 7 to 8, #of points= 2 Task 4 treats points 9 to 10, #of points= 2 Task 5 treats points 11 to 11, #of points= 1 Task 6 treats points 12 to 12, #of points= 1 Task 7 treats points 13 to 13, #of points= 1 Task 8 treats points 14 to 14, #of points= 1 Task 9 treats points 15 to 15, #of points= 1 Task 10 treats points 16 to 16, #of points= 1 Task 11 treats points 17 to 17, #of points= 1 ========================================== TBREF: GREF for energy: 13 0.10506981 0.38999642 tbref NCLS loop: 17 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 2, #of points= 2 Task 1 treats points 3 to 4, #of points= 2 Task 2 treats points 5 to 6, #of points= 2 Task 3 treats points 7 to 8, #of points= 2 Task 4 treats points 9 to 10, #of points= 2 Task 5 treats points 11 to 11, #of points= 1 Task 6 treats points 12 to 12, #of points= 1 Task 7 treats points 13 to 13, #of points= 1 Task 8 treats points 14 to 14, #of points= 1 Task 9 treats points 15 to 15, #of points= 1 Task 10 treats points 16 to 16, #of points= 1 Task 11 treats points 17 to 17, #of points= 1 ========================================== TBREF: GREF for energy: 14 0.13430139 0.38999642 tbref NCLS loop: 17 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 2, #of points= 2 Task 1 treats points 3 to 4, #of points= 2 Task 2 treats points 5 to 6, #of points= 2 Task 3 treats points 7 to 8, #of points= 2 Task 4 treats points 9 to 10, #of points= 2 Task 5 treats points 11 to 11, #of points= 1 Task 6 treats points 12 to 12, #of points= 1 Task 7 treats points 13 to 13, #of points= 1 Task 8 treats points 14 to 14, #of points= 1 Task 9 treats points 15 to 15, #of points= 1 Task 10 treats points 16 to 16, #of points= 1 Task 11 treats points 17 to 17, #of points= 1 ========================================== TBREF: GREF for energy: 15 0.17243632 0.38999642 tbref NCLS loop: 17 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 2, #of points= 2 Task 1 treats points 3 to 4, #of points= 2 Task 2 treats points 5 to 6, #of points= 2 Task 3 treats points 7 to 8, #of points= 2 Task 4 treats points 9 to 10, #of points= 2 Task 5 treats points 11 to 11, #of points= 1 Task 6 treats points 12 to 12, #of points= 1 Task 7 treats points 13 to 13, #of points= 1 Task 8 treats points 14 to 14, #of points= 1 Task 9 treats points 15 to 15, #of points= 1 Task 10 treats points 16 to 16, #of points= 1 Task 11 treats points 17 to 17, #of points= 1 ========================================== TBREF: GREF for energy: 16 0.27929640 0.38999642 tbref NCLS loop: 17 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 2, #of points= 2 Task 1 treats points 3 to 4, #of points= 2 Task 2 treats points 5 to 6, #of points= 2 Task 3 treats points 7 to 8, #of points= 2 Task 4 treats points 9 to 10, #of points= 2 Task 5 treats points 11 to 11, #of points= 1 Task 6 treats points 12 to 12, #of points= 1 Task 7 treats points 13 to 13, #of points= 1 Task 8 treats points 14 to 14, #of points= 1 Task 9 treats points 15 to 15, #of points= 1 Task 10 treats points 16 to 16, #of points= 1 Task 11 treats points 17 to 17, #of points= 1 ========================================== TBREF: GREF for energy: 17 0.38383393 0.38999642 tbref NCLS loop: 17 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 2, #of points= 2 Task 1 treats points 3 to 4, #of points= 2 Task 2 treats points 5 to 6, #of points= 2 Task 3 treats points 7 to 8, #of points= 2 Task 4 treats points 9 to 10, #of points= 2 Task 5 treats points 11 to 11, #of points= 1 Task 6 treats points 12 to 12, #of points= 1 Task 7 treats points 13 to 13, #of points= 1 Task 8 treats points 14 to 14, #of points= 1 Task 9 treats points 15 to 15, #of points= 1 Task 10 treats points 16 to 16, #of points= 1 Task 11 treats points 17 to 17, #of points= 1 ========================================== TBREF: GREF for energy: 18 0.40729586 0.36213953 tbref NCLS loop: 17 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 2, #of points= 2 Task 1 treats points 3 to 4, #of points= 2 Task 2 treats points 5 to 6, #of points= 2 Task 3 treats points 7 to 8, #of points= 2 Task 4 treats points 9 to 10, #of points= 2 Task 5 treats points 11 to 11, #of points= 1 Task 6 treats points 12 to 12, #of points= 1 Task 7 treats points 13 to 13, #of points= 1 Task 8 treats points 14 to 14, #of points= 1 Task 9 treats points 15 to 15, #of points= 1 Task 10 treats points 16 to 16, #of points= 1 Task 11 treats points 17 to 17, #of points= 1 ========================================== TBREF: GREF for energy: 19 0.40729586 0.30642576 tbref NCLS loop: 17 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 2, #of points= 2 Task 1 treats points 3 to 4, #of points= 2 Task 2 treats points 5 to 6, #of points= 2 Task 3 treats points 7 to 8, #of points= 2 Task 4 treats points 9 to 10, #of points= 2 Task 5 treats points 11 to 11, #of points= 1 Task 6 treats points 12 to 12, #of points= 1 Task 7 treats points 13 to 13, #of points= 1 Task 8 treats points 14 to 14, #of points= 1 Task 9 treats points 15 to 15, #of points= 1 Task 10 treats points 16 to 16, #of points= 1 Task 11 treats points 17 to 17, #of points= 1 ========================================== TBREF: GREF for energy: 20 0.40729586 0.25071198 tbref NCLS loop: 17 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 2, #of points= 2 Task 1 treats points 3 to 4, #of points= 2 Task 2 treats points 5 to 6, #of points= 2 Task 3 treats points 7 to 8, #of points= 2 Task 4 treats points 9 to 10, #of points= 2 Task 5 treats points 11 to 11, #of points= 1 Task 6 treats points 12 to 12, #of points= 1 Task 7 treats points 13 to 13, #of points= 1 Task 8 treats points 14 to 14, #of points= 1 Task 9 treats points 15 to 15, #of points= 1 Task 10 treats points 16 to 16, #of points= 1 Task 11 treats points 17 to 17, #of points= 1 ========================================== TBREF: GREF for energy: 21 0.40729586 0.19499821 tbref NCLS loop: 17 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 2, #of points= 2 Task 1 treats points 3 to 4, #of points= 2 Task 2 treats points 5 to 6, #of points= 2 Task 3 treats points 7 to 8, #of points= 2 Task 4 treats points 9 to 10, #of points= 2 Task 5 treats points 11 to 11, #of points= 1 Task 6 treats points 12 to 12, #of points= 1 Task 7 treats points 13 to 13, #of points= 1 Task 8 treats points 14 to 14, #of points= 1 Task 9 treats points 15 to 15, #of points= 1 Task 10 treats points 16 to 16, #of points= 1 Task 11 treats points 17 to 17, #of points= 1 ========================================== TBREF: GREF for energy: 22 0.40729586 0.13928444 tbref NCLS loop: 17 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 2, #of points= 2 Task 1 treats points 3 to 4, #of points= 2 Task 2 treats points 5 to 6, #of points= 2 Task 3 treats points 7 to 8, #of points= 2 Task 4 treats points 9 to 10, #of points= 2 Task 5 treats points 11 to 11, #of points= 1 Task 6 treats points 12 to 12, #of points= 1 Task 7 treats points 13 to 13, #of points= 1 Task 8 treats points 14 to 14, #of points= 1 Task 9 treats points 15 to 15, #of points= 1 Task 10 treats points 16 to 16, #of points= 1 Task 11 treats points 17 to 17, #of points= 1 ========================================== TBREF: GREF for energy: 23 0.40729586 0.08357066 tbref NCLS loop: 17 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 2, #of points= 2 Task 1 treats points 3 to 4, #of points= 2 Task 2 treats points 5 to 6, #of points= 2 Task 3 treats points 7 to 8, #of points= 2 Task 4 treats points 9 to 10, #of points= 2 Task 5 treats points 11 to 11, #of points= 1 Task 6 treats points 12 to 12, #of points= 1 Task 7 treats points 13 to 13, #of points= 1 Task 8 treats points 14 to 14, #of points= 1 Task 9 treats points 15 to 15, #of points= 1 Task 10 treats points 16 to 16, #of points= 1 Task 11 treats points 17 to 17, #of points= 1 ========================================== TBREF: GREF for energy: 24 0.40729586 0.02785689 tbref NCLS loop: 17 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 2, #of points= 2 Task 1 treats points 3 to 4, #of points= 2 Task 2 treats points 5 to 6, #of points= 2 Task 3 treats points 7 to 8, #of points= 2 Task 4 treats points 9 to 10, #of points= 2 Task 5 treats points 11 to 11, #of points= 1 Task 6 treats points 12 to 12, #of points= 1 Task 7 treats points 13 to 13, #of points= 1 Task 8 treats points 14 to 14, #of points= 1 Task 9 treats points 15 to 15, #of points= 1 Task 10 treats points 16 to 16, #of points= 1 Task 11 treats points 17 to 17, #of points= 1 ========================================== =============================================================================== < KKR1a finished > =============================================================================== =============================================================================== Inversion algorithm used : BANDED MATRIX (slab) =============================================================================== ************ IE = 1 ENERGY = -0.500000 0.043953 KMESH = 4 kkrmat k loop: 3 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 1, #of points= 1 Task 1 treats points 2 to 2, #of points= 1 Task 2 treats points 3 to 3, #of points= 1 Task 3 treats points 4 to 3, #of points= 0 Task 4 treats points 4 to 3, #of points= 0 Task 5 treats points 4 to 3, #of points= 0 Task 6 treats points 4 to 3, #of points= 0 Task 7 treats points 4 to 3, #of points= 0 Task 8 treats points 4 to 3, #of points= 0 Task 9 treats points 4 to 3, #of points= 0 Task 10 treats points 4 to 3, #of points= 0 Task 11 treats points 4 to 3, #of points= 0 ========================================== Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% || ************ IE = 2 ENERGY = -0.500000 0.194998 KMESH = 3 kkrmat k loop: 6 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 1, #of points= 1 Task 1 treats points 2 to 2, #of points= 1 Task 2 treats points 3 to 3, #of points= 1 Task 3 treats points 4 to 4, #of points= 1 Task 4 treats points 5 to 5, #of points= 1 Task 5 treats points 6 to 6, #of points= 1 Task 6 treats points 7 to 6, #of points= 0 Task 7 treats points 7 to 6, #of points= 0 Task 8 treats points 7 to 6, #of points= 0 Task 9 treats points 7 to 6, #of points= 0 Task 10 treats points 7 to 6, #of points= 0 Task 11 treats points 7 to 6, #of points= 0 ========================================== Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% || ************ IE = 3 ENERGY = -0.500000 0.346043 KMESH = 4 kkrmat k loop: 3 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 1, #of points= 1 Task 1 treats points 2 to 2, #of points= 1 Task 2 treats points 3 to 3, #of points= 1 Task 3 treats points 4 to 3, #of points= 0 Task 4 treats points 4 to 3, #of points= 0 Task 5 treats points 4 to 3, #of points= 0 Task 6 treats points 4 to 3, #of points= 0 Task 7 treats points 4 to 3, #of points= 0 Task 8 treats points 4 to 3, #of points= 0 Task 9 treats points 4 to 3, #of points= 0 Task 10 treats points 4 to 3, #of points= 0 Task 11 treats points 4 to 3, #of points= 0 ========================================== Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% || ************ IE = 4 ENERGY = -0.493019 0.389996 KMESH = 4 kkrmat k loop: 3 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 1, #of points= 1 Task 1 treats points 2 to 2, #of points= 1 Task 2 treats points 3 to 3, #of points= 1 Task 3 treats points 4 to 3, #of points= 0 Task 4 treats points 4 to 3, #of points= 0 Task 5 treats points 4 to 3, #of points= 0 Task 6 treats points 4 to 3, #of points= 0 Task 7 treats points 4 to 3, #of points= 0 Task 8 treats points 4 to 3, #of points= 0 Task 9 treats points 4 to 3, #of points= 0 Task 10 treats points 4 to 3, #of points= 0 Task 11 treats points 4 to 3, #of points= 0 ========================================== Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% || ************ IE = 5 ENERGY = -0.463788 0.389996 KMESH = 4 kkrmat k loop: 3 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 1, #of points= 1 Task 1 treats points 2 to 2, #of points= 1 Task 2 treats points 3 to 3, #of points= 1 Task 3 treats points 4 to 3, #of points= 0 Task 4 treats points 4 to 3, #of points= 0 Task 5 treats points 4 to 3, #of points= 0 Task 6 treats points 4 to 3, #of points= 0 Task 7 treats points 4 to 3, #of points= 0 Task 8 treats points 4 to 3, #of points= 0 Task 9 treats points 4 to 3, #of points= 0 Task 10 treats points 4 to 3, #of points= 0 Task 11 treats points 4 to 3, #of points= 0 ========================================== Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% || ************ IE = 6 ENERGY = -0.413476 0.389996 KMESH = 4 kkrmat k loop: 3 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 1, #of points= 1 Task 1 treats points 2 to 2, #of points= 1 Task 2 treats points 3 to 3, #of points= 1 Task 3 treats points 4 to 3, #of points= 0 Task 4 treats points 4 to 3, #of points= 0 Task 5 treats points 4 to 3, #of points= 0 Task 6 treats points 4 to 3, #of points= 0 Task 7 treats points 4 to 3, #of points= 0 Task 8 treats points 4 to 3, #of points= 0 Task 9 treats points 4 to 3, #of points= 0 Task 10 treats points 4 to 3, #of points= 0 Task 11 treats points 4 to 3, #of points= 0 ========================================== Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% || ************ IE = 7 ENERGY = -0.345802 0.389996 KMESH = 4 kkrmat k loop: 3 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 1, #of points= 1 Task 1 treats points 2 to 2, #of points= 1 Task 2 treats points 3 to 3, #of points= 1 Task 3 treats points 4 to 3, #of points= 0 Task 4 treats points 4 to 3, #of points= 0 Task 5 treats points 4 to 3, #of points= 0 Task 6 treats points 4 to 3, #of points= 0 Task 7 treats points 4 to 3, #of points= 0 Task 8 treats points 4 to 3, #of points= 0 Task 9 treats points 4 to 3, #of points= 0 Task 10 treats points 4 to 3, #of points= 0 Task 11 treats points 4 to 3, #of points= 0 ========================================== Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% || ************ IE = 8 ENERGY = -0.265786 0.389996 KMESH = 4 kkrmat k loop: 3 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 1, #of points= 1 Task 1 treats points 2 to 2, #of points= 1 Task 2 treats points 3 to 3, #of points= 1 Task 3 treats points 4 to 3, #of points= 0 Task 4 treats points 4 to 3, #of points= 0 Task 5 treats points 4 to 3, #of points= 0 Task 6 treats points 4 to 3, #of points= 0 Task 7 treats points 4 to 3, #of points= 0 Task 8 treats points 4 to 3, #of points= 0 Task 9 treats points 4 to 3, #of points= 0 Task 10 treats points 4 to 3, #of points= 0 Task 11 treats points 4 to 3, #of points= 0 ========================================== Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% || ************ IE = 9 ENERGY = -0.179359 0.389996 KMESH = 4 kkrmat k loop: 3 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 1, #of points= 1 Task 1 treats points 2 to 2, #of points= 1 Task 2 treats points 3 to 3, #of points= 1 Task 3 treats points 4 to 3, #of points= 0 Task 4 treats points 4 to 3, #of points= 0 Task 5 treats points 4 to 3, #of points= 0 Task 6 treats points 4 to 3, #of points= 0 Task 7 treats points 4 to 3, #of points= 0 Task 8 treats points 4 to 3, #of points= 0 Task 9 treats points 4 to 3, #of points= 0 Task 10 treats points 4 to 3, #of points= 0 Task 11 treats points 4 to 3, #of points= 0 ========================================== Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% || ************ IE = 10 ENERGY = -0.092932 0.389996 KMESH = 4 kkrmat k loop: 3 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 1, #of points= 1 Task 1 treats points 2 to 2, #of points= 1 Task 2 treats points 3 to 3, #of points= 1 Task 3 treats points 4 to 3, #of points= 0 Task 4 treats points 4 to 3, #of points= 0 Task 5 treats points 4 to 3, #of points= 0 Task 6 treats points 4 to 3, #of points= 0 Task 7 treats points 4 to 3, #of points= 0 Task 8 treats points 4 to 3, #of points= 0 Task 9 treats points 4 to 3, #of points= 0 Task 10 treats points 4 to 3, #of points= 0 Task 11 treats points 4 to 3, #of points= 0 ========================================== Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% || ************ IE = 11 ENERGY = -0.012915 0.389996 KMESH = 4 kkrmat k loop: 3 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 1, #of points= 1 Task 1 treats points 2 to 2, #of points= 1 Task 2 treats points 3 to 3, #of points= 1 Task 3 treats points 4 to 3, #of points= 0 Task 4 treats points 4 to 3, #of points= 0 Task 5 treats points 4 to 3, #of points= 0 Task 6 treats points 4 to 3, #of points= 0 Task 7 treats points 4 to 3, #of points= 0 Task 8 treats points 4 to 3, #of points= 0 Task 9 treats points 4 to 3, #of points= 0 Task 10 treats points 4 to 3, #of points= 0 Task 11 treats points 4 to 3, #of points= 0 ========================================== Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% || ************ IE = 12 ENERGY = 0.054758 0.389996 KMESH = 4 kkrmat k loop: 3 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 1, #of points= 1 Task 1 treats points 2 to 2, #of points= 1 Task 2 treats points 3 to 3, #of points= 1 Task 3 treats points 4 to 3, #of points= 0 Task 4 treats points 4 to 3, #of points= 0 Task 5 treats points 4 to 3, #of points= 0 Task 6 treats points 4 to 3, #of points= 0 Task 7 treats points 4 to 3, #of points= 0 Task 8 treats points 4 to 3, #of points= 0 Task 9 treats points 4 to 3, #of points= 0 Task 10 treats points 4 to 3, #of points= 0 Task 11 treats points 4 to 3, #of points= 0 ========================================== Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% || ************ IE = 13 ENERGY = 0.105070 0.389996 KMESH = 4 kkrmat k loop: 3 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 1, #of points= 1 Task 1 treats points 2 to 2, #of points= 1 Task 2 treats points 3 to 3, #of points= 1 Task 3 treats points 4 to 3, #of points= 0 Task 4 treats points 4 to 3, #of points= 0 Task 5 treats points 4 to 3, #of points= 0 Task 6 treats points 4 to 3, #of points= 0 Task 7 treats points 4 to 3, #of points= 0 Task 8 treats points 4 to 3, #of points= 0 Task 9 treats points 4 to 3, #of points= 0 Task 10 treats points 4 to 3, #of points= 0 Task 11 treats points 4 to 3, #of points= 0 ========================================== Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% || ************ IE = 14 ENERGY = 0.134301 0.389996 KMESH = 4 kkrmat k loop: 3 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 1, #of points= 1 Task 1 treats points 2 to 2, #of points= 1 Task 2 treats points 3 to 3, #of points= 1 Task 3 treats points 4 to 3, #of points= 0 Task 4 treats points 4 to 3, #of points= 0 Task 5 treats points 4 to 3, #of points= 0 Task 6 treats points 4 to 3, #of points= 0 Task 7 treats points 4 to 3, #of points= 0 Task 8 treats points 4 to 3, #of points= 0 Task 9 treats points 4 to 3, #of points= 0 Task 10 treats points 4 to 3, #of points= 0 Task 11 treats points 4 to 3, #of points= 0 ========================================== Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% || ************ IE = 15 ENERGY = 0.172436 0.389996 KMESH = 4 kkrmat k loop: 3 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 1, #of points= 1 Task 1 treats points 2 to 2, #of points= 1 Task 2 treats points 3 to 3, #of points= 1 Task 3 treats points 4 to 3, #of points= 0 Task 4 treats points 4 to 3, #of points= 0 Task 5 treats points 4 to 3, #of points= 0 Task 6 treats points 4 to 3, #of points= 0 Task 7 treats points 4 to 3, #of points= 0 Task 8 treats points 4 to 3, #of points= 0 Task 9 treats points 4 to 3, #of points= 0 Task 10 treats points 4 to 3, #of points= 0 Task 11 treats points 4 to 3, #of points= 0 ========================================== Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% || ************ IE = 16 ENERGY = 0.279296 0.389996 KMESH = 4 kkrmat k loop: 3 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 1, #of points= 1 Task 1 treats points 2 to 2, #of points= 1 Task 2 treats points 3 to 3, #of points= 1 Task 3 treats points 4 to 3, #of points= 0 Task 4 treats points 4 to 3, #of points= 0 Task 5 treats points 4 to 3, #of points= 0 Task 6 treats points 4 to 3, #of points= 0 Task 7 treats points 4 to 3, #of points= 0 Task 8 treats points 4 to 3, #of points= 0 Task 9 treats points 4 to 3, #of points= 0 Task 10 treats points 4 to 3, #of points= 0 Task 11 treats points 4 to 3, #of points= 0 ========================================== Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% || ************ IE = 17 ENERGY = 0.383834 0.389996 KMESH = 4 kkrmat k loop: 3 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 1, #of points= 1 Task 1 treats points 2 to 2, #of points= 1 Task 2 treats points 3 to 3, #of points= 1 Task 3 treats points 4 to 3, #of points= 0 Task 4 treats points 4 to 3, #of points= 0 Task 5 treats points 4 to 3, #of points= 0 Task 6 treats points 4 to 3, #of points= 0 Task 7 treats points 4 to 3, #of points= 0 Task 8 treats points 4 to 3, #of points= 0 Task 9 treats points 4 to 3, #of points= 0 Task 10 treats points 4 to 3, #of points= 0 Task 11 treats points 4 to 3, #of points= 0 ========================================== Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% || ************ IE = 18 ENERGY = 0.407296 0.362140 KMESH = 4 kkrmat k loop: 3 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 1, #of points= 1 Task 1 treats points 2 to 2, #of points= 1 Task 2 treats points 3 to 3, #of points= 1 Task 3 treats points 4 to 3, #of points= 0 Task 4 treats points 4 to 3, #of points= 0 Task 5 treats points 4 to 3, #of points= 0 Task 6 treats points 4 to 3, #of points= 0 Task 7 treats points 4 to 3, #of points= 0 Task 8 treats points 4 to 3, #of points= 0 Task 9 treats points 4 to 3, #of points= 0 Task 10 treats points 4 to 3, #of points= 0 Task 11 treats points 4 to 3, #of points= 0 ========================================== Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% || ************ IE = 19 ENERGY = 0.407296 0.306426 KMESH = 4 kkrmat k loop: 3 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 1, #of points= 1 Task 1 treats points 2 to 2, #of points= 1 Task 2 treats points 3 to 3, #of points= 1 Task 3 treats points 4 to 3, #of points= 0 Task 4 treats points 4 to 3, #of points= 0 Task 5 treats points 4 to 3, #of points= 0 Task 6 treats points 4 to 3, #of points= 0 Task 7 treats points 4 to 3, #of points= 0 Task 8 treats points 4 to 3, #of points= 0 Task 9 treats points 4 to 3, #of points= 0 Task 10 treats points 4 to 3, #of points= 0 Task 11 treats points 4 to 3, #of points= 0 ========================================== Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% || ************ IE = 20 ENERGY = 0.407296 0.250712 KMESH = 4 kkrmat k loop: 3 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 1, #of points= 1 Task 1 treats points 2 to 2, #of points= 1 Task 2 treats points 3 to 3, #of points= 1 Task 3 treats points 4 to 3, #of points= 0 Task 4 treats points 4 to 3, #of points= 0 Task 5 treats points 4 to 3, #of points= 0 Task 6 treats points 4 to 3, #of points= 0 Task 7 treats points 4 to 3, #of points= 0 Task 8 treats points 4 to 3, #of points= 0 Task 9 treats points 4 to 3, #of points= 0 Task 10 treats points 4 to 3, #of points= 0 Task 11 treats points 4 to 3, #of points= 0 ========================================== Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% || ************ IE = 21 ENERGY = 0.407296 0.194998 KMESH = 3 kkrmat k loop: 6 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 1, #of points= 1 Task 1 treats points 2 to 2, #of points= 1 Task 2 treats points 3 to 3, #of points= 1 Task 3 treats points 4 to 4, #of points= 1 Task 4 treats points 5 to 5, #of points= 1 Task 5 treats points 6 to 6, #of points= 1 Task 6 treats points 7 to 6, #of points= 0 Task 7 treats points 7 to 6, #of points= 0 Task 8 treats points 7 to 6, #of points= 0 Task 9 treats points 7 to 6, #of points= 0 Task 10 treats points 7 to 6, #of points= 0 Task 11 treats points 7 to 6, #of points= 0 ========================================== Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% || ************ IE = 22 ENERGY = 0.407296 0.139284 KMESH = 3 kkrmat k loop: 6 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 1, #of points= 1 Task 1 treats points 2 to 2, #of points= 1 Task 2 treats points 3 to 3, #of points= 1 Task 3 treats points 4 to 4, #of points= 1 Task 4 treats points 5 to 5, #of points= 1 Task 5 treats points 6 to 6, #of points= 1 Task 6 treats points 7 to 6, #of points= 0 Task 7 treats points 7 to 6, #of points= 0 Task 8 treats points 7 to 6, #of points= 0 Task 9 treats points 7 to 6, #of points= 0 Task 10 treats points 7 to 6, #of points= 0 Task 11 treats points 7 to 6, #of points= 0 ========================================== Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% || ************ IE = 23 ENERGY = 0.407296 0.083571 KMESH = 2 kkrmat k loop: 10 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 1, #of points= 1 Task 1 treats points 2 to 2, #of points= 1 Task 2 treats points 3 to 3, #of points= 1 Task 3 treats points 4 to 4, #of points= 1 Task 4 treats points 5 to 5, #of points= 1 Task 5 treats points 6 to 6, #of points= 1 Task 6 treats points 7 to 7, #of points= 1 Task 7 treats points 8 to 8, #of points= 1 Task 8 treats points 9 to 9, #of points= 1 Task 9 treats points 10 to 10, #of points= 1 Task 10 treats points 11 to 10, #of points= 0 Task 11 treats points 11 to 10, #of points= 0 ========================================== Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% || ************ IE = 24 ENERGY = 0.407296 0.027857 KMESH = 1 kkrmat k loop: 21 12 ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 2, #of points= 2 Task 1 treats points 3 to 4, #of points= 2 Task 2 treats points 5 to 6, #of points= 2 Task 3 treats points 7 to 8, #of points= 2 Task 4 treats points 9 to 10, #of points= 2 Task 5 treats points 11 to 12, #of points= 2 Task 6 treats points 13 to 14, #of points= 2 Task 7 treats points 15 to 16, #of points= 2 Task 8 treats points 17 to 18, #of points= 2 Task 9 treats points 19 to 19, #of points= 1 Task 10 treats points 20 to 20, #of points= 1 Task 11 treats points 21 to 21, #of points= 1 ========================================== Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% ||| =============================================================================== < KKR1b finished > =============================================================================== ==== DISTRIBUTION OF POINTS ON TASKS: ==== Task 0 treats points 1 to 2, #of points= 2 Task 1 treats points 3 to 4, #of points= 2 Task 2 treats points 5 to 6, #of points= 2 Task 3 treats points 7 to 8, #of points= 2 Task 4 treats points 9 to 10, #of points= 2 Task 5 treats points 11 to 12, #of points= 2 Task 6 treats points 13 to 14, #of points= 2 Task 7 treats points 15 to 16, #of points= 2 Task 8 treats points 17 to 17, #of points= 1 Task 9 treats points 18 to 18, #of points= 1 Task 10 treats points 19 to 19, #of points= 1 Task 11 treats points 20 to 20, #of points= 1 ========================================== atom 1 energy 1 (-0.500000000000000,4.395324614552068E-002) energy 2 (-0.500000000000000,0.194998210530480) energy 3 (-0.500000000000000,0.346043174915440) energy 4 (-0.493019213214972,0.389996421060960) energy 5 (-0.463787628876376,0.389996421060960) energy 6 (-0.413475644905471,0.389996421060960) energy 7 (-0.345802458634684,0.389996421060960) energy 8 (-0.265785521252219,0.389996421060960) energy 9 (-0.179358909898172,0.389996421060960) energy 10 (-9.293229854412542E-002,0.389996421060960) energy 11 (-1.291536116166092E-002,0.389996421060960) energy 12 (5.475782510912672E-002,0.389996421060960) energy 13 (0.105069809080031,0.389996421060960) energy 14 (0.134301393418628,0.389996421060960) energy 15 (0.172436321678514,0.389996421060960) energy 16 (0.279296402440545,0.389996421060960) energy 17 (0.383833934774899,0.389996421060960) energy 18 (0.407295858203656,0.362139533842320) energy 19 (0.407295858203656,0.306425759405040) energy 20 (0.407295858203656,0.250711984967760) energy 21 (0.407295858203656,0.194998210530480) energy 22 (0.407295858203656,0.139284436093200) energy 23 (0.407295858203656,8.357066165592009E-002) energy 24 (0.407295858203656,2.785688721864003E-002) atom 2 energy 1 (-0.500000000000000,4.395324614552068E-002) energy 2 (-0.500000000000000,0.194998210530480) energy 3 (-0.500000000000000,0.346043174915440) energy 4 (-0.493019213214972,0.389996421060960) energy 5 (-0.463787628876376,0.389996421060960) energy 6 (-0.413475644905471,0.389996421060960) energy 7 (-0.345802458634684,0.389996421060960) energy 8 (-0.265785521252219,0.389996421060960) energy 9 (-0.179358909898172,0.389996421060960) energy 10 (-9.293229854412542E-002,0.389996421060960) energy 11 (-1.291536116166092E-002,0.389996421060960) energy 12 (5.475782510912672E-002,0.389996421060960) energy 13 (0.105069809080031,0.389996421060960) energy 14 (0.134301393418628,0.389996421060960) energy 15 (0.172436321678514,0.389996421060960) energy 16 (0.279296402440545,0.389996421060960) energy 17 (0.383833934774899,0.389996421060960) energy 18 (0.407295858203656,0.362139533842320) energy 19 (0.407295858203656,0.306425759405040) energy 20 (0.407295858203656,0.250711984967760) energy 21 (0.407295858203656,0.194998210530480) energy 22 (0.407295858203656,0.139284436093200) energy 23 (0.407295858203656,8.357066165592009E-002) energy 24 (0.407295858203656,2.785688721864003E-002) ############################################ l-decomposed valence charges ############################################ ATOM Ne ========================== 1 s = 0.00000665 p = -0.00001222 d = 0.00001310 ns 0.00000000 ------------------- TOT 0.00000752 ========================== 2 s = 0.00003578 p = 0.00005402 d = 0.00006965 ns 0.00000000 ------------------- TOT 0.00015945 ========================== 3 s = 0.06400547 p = 0.10193591 d = 0.07872667 ns 0.00000000 ------------------- TOT 0.24466806 ========================== 4 s = 0.19487761 p = 0.29254219 d = 2.77340171 ns 0.00000000 ------------------- TOT 3.26082150 ========================== 5 s = 0.40424803 p = 0.62883593 d = 0.58205369 ns 0.00000000 ------------------- TOT 1.61513765 ========================== 6 s = 0.33958296 p = 1.20413700 d = 0.75022914 ns 0.00000000 ------------------- TOT 2.29394910 ========================== 7 s = 0.11140430 p = 1.14062744 d = 1.25796732 ns 0.00000000 ------------------- TOT 2.50999906 ========================== 8 s = 0.11429712 p = 1.18637007 d = 1.26888911 ns 0.00000000 ------------------- TOT 2.56955630 ========================== 9 s = 0.30610572 p = 1.11321054 d = 0.74068042 ns 0.00000000 ------------------- TOT 2.15999668 ========================== 10 s = 0.13458243 p = 0.71315062 d = 1.59882499 ns 0.00000000 ------------------- TOT 2.44655804 ========================== 11 s = 0.27204227 p = 2.18245408 d = 0.61136269 ns 0.00000000 ------------------- TOT 3.06585904 ========================== 12 s = 0.03707303 p = 0.06853129 d = 0.11126328 ns 0.00000000 ------------------- TOT 0.21686760 ========================== 13 s = 0.00020089 p = 2.70650088 d = 0.00042046 ns 0.00000000 ------------------- TOT 2.70712224 ========================== 14 s = 0.00023370 p = 0.00007887 d = 0.00013895 ns 0.00000000 ------------------- TOT 0.00045153 ========================== 15 s = 0.00000503 p = -0.00001081 d = 0.00001560 ns 0.00000000 ------------------- TOT 0.00000981 ========================== 16 s = 0.00000239 p = -0.00000427 d = 0.00000651 ns 0.00000000 ------------------- TOT 0.00000462 ========================== 17 s = 0.00000306 p = -0.00000750 d = 0.00000982 ns 0.00000000 ------------------- TOT 0.00000538 ========================== 18 s = 0.00000529 p = -0.00000963 d = 0.00001534 ns 0.00000000 ------------------- TOT 0.00001100 ========================== 19 s = 0.00000422 p = -0.00000816 d = 0.00001098 ns 0.00000000 ------------------- TOT 0.00000704 ========================== 20 s = 0.00000407 p = -0.00000535 d = 0.00001046 ns 0.00000000 ------------------- TOT 0.00000918 ############################################ Sum of valence charges of atoms (local summation) 23.0912008057999 ############################################################################## CORE STATES ############################################################################## nuclear charge 0.000000 core charge = 0.000000 nuclear charge 0.000000 core charge = 0.000000 nuclear charge 0.000000 core charge = 0.000000 nuclear charge 78.000000 core charge = 68.000000 nuclear charge 78.000000 core charge = 68.000000 nuclear charge 78.000000 core charge = 68.000000 nuclear charge 78.000000 core charge = 68.000000 nuclear charge 78.000000 core charge = 68.000000 nuclear charge 78.000000 core charge = 68.000000 nuclear charge 78.000000 core charge = 68.000000 nuclear charge 78.000000 core charge = 68.000000 nuclear charge 78.000000 core charge = 68.000000 nuclear charge 78.000000 core charge = NaN nuclear charge 78.000000 core charge = NaN nuclear charge 78.000000 core charge = NaN nuclear charge 27.000000 core charge = NaN nuclear charge 0.000000 core charge = 0.000000 nuclear charge 0.000000 core charge = 0.000000 nuclear charge 0.000000 core charge = 0.000000 nuclear charge 0.000000 core charge = 0.000000 ############################################################################## =============================================================================== < KKR1c finished > =============================================================================== ******************************************************************************* ****** ITERATION : 3 OUT OF 50 ****** ******************************************************************************* Atom 1 charge in wigner seitz sphere = 0.000008 ============================================================================= Atom 2 charge in wigner seitz sphere = 0.000159 ============================================================================= Atom 3 charge in wigner seitz sphere = 0.244668 ============================================================================= Atom 4 charge in wigner seitz sphere = 71.260822 ============================================================================= Atom 5 charge in wigner seitz sphere = 69.615138 ============================================================================= Atom 6 charge in wigner seitz sphere = 70.293949 ============================================================================= Atom 7 charge in wigner seitz sphere = 70.509999 ============================================================================= Atom 8 charge in wigner seitz sphere = 70.569556 ============================================================================= Atom 9 charge in wigner seitz sphere = 70.159997 ============================================================================= Atom 10 charge in wigner seitz sphere = 70.446558 ============================================================================= Atom 11 charge in wigner seitz sphere = 71.065859 ============================================================================= Atom 12 charge in wigner seitz sphere = 68.216868 ============================================================================= Atom 13 charge in wigner seitz sphere = NaN ============================================================================= Atom 14 charge in wigner seitz sphere = NaN ============================================================================= Atom 15 charge in wigner seitz sphere = NaN ============================================================================= Atom 16 charge in wigner seitz sphere = NaN ============================================================================= Atom 17 charge in wigner seitz sphere = 0.000005 ============================================================================= Atom 18 charge in wigner seitz sphere = 0.000011 ============================================================================= Atom 19 charge in wigner seitz sphere = 0.000007 ============================================================================= Atom 20 charge in wigner seitz sphere = 0.000009 +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ITERATION 3 charge neutrality in unit cell = NaN old E Fermi 0.4072958582 Delta E_F = 0.50000000E-01 new E FERMI 0.3572958582 DOS(E_F) = 4.577112 +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ =============================================================================== INTERFACE MADELUNG POTENTIALS ATOM Delta_Q MONOPOLE DIPOLE --------------------------------------------- 1 0.000008 NaN NaN 2 0.000159 NaN NaN 3 0.244668 NaN NaN 4 -6.739178 NaN NaN 5 -8.384862 NaN NaN 6 -7.706051 NaN NaN 7 -7.490001 NaN NaN 8 -7.430444 NaN NaN 9 -7.840003 NaN NaN 10 -7.553442 NaN NaN 11 -6.934141 NaN NaN 12 -9.783132 NaN NaN 13 NaN NaN NaN 14 NaN NaN NaN 15 NaN NaN NaN 16 NaN NaN NaN 17 0.000005 NaN NaN 18 0.000011 NaN NaN 19 0.000007 NaN NaN 20 0.000009 NaN NaN --------------------------------------------- =============================================================================== in espcb: 1 0 4 4 in espcb: 2 0 4 4 in espcb: 3 0 4 4 in espcb: 4 0 4 4 in espcb: 5 0 4 4 in espcb: 6 1 4 4 in espcb: 7 1 4 4 in espcb: 8 1 4 4 in espcb: 9 1 4 4 in espcb: 10 2 4 4 in espcb: 11 2 4 4 in espcb: 12 3 4 4 in espcb: 1 0 5 5 in espcb: 2 0 5 5 in espcb: 3 0 5 5 in espcb: 4 0 5 5 in espcb: 5 0 5 5 in espcb: 6 1 5 5 in espcb: 7 1 5 5 in espcb: 8 1 5 5 in espcb: 9 1 5 5 in espcb: 10 2 5 5 in espcb: 11 2 5 5 in espcb: 12 3 5 5 in espcb: 1 0 6 6 in espcb: 2 0 6 6 in espcb: 3 0 6 6 in espcb: 4 0 6 6 in espcb: 5 0 6 6 in espcb: 6 1 6 6 in espcb: 7 1 6 6 in espcb: 8 1 6 6 in espcb: 9 1 6 6 in espcb: 10 2 6 6 in espcb: 11 2 6 6 in espcb: 12 3 6 6 in espcb: 1 0 7 7 in espcb: 2 0 7 7 in espcb: 3 0 7 7 in espcb: 4 0 7 7 in espcb: 5 0 7 7 in espcb: 6 1 7 7 in espcb: 7 1 7 7 in espcb: 8 1 7 7 in espcb: 9 1 7 7 in espcb: 10 2 7 7 in espcb: 11 2 7 7 in espcb: 12 3 7 7 in espcb: 1 0 8 8 in espcb: 2 0 8 8 in espcb: 3 0 8 8 in espcb: 4 0 8 8 in espcb: 5 0 8 8 in espcb: 6 1 8 8 in espcb: 7 1 8 8 in espcb: 8 1 8 8 in espcb: 9 1 8 8 in espcb: 10 2 8 8 in espcb: 11 2 8 8 in espcb: 12 3 8 8 in espcb: 1 0 9 9 in espcb: 2 0 9 9 in espcb: 3 0 9 9 in espcb: 4 0 9 9 in espcb: 5 0 9 9 in espcb: 6 1 9 9 in espcb: 7 1 9 9 in espcb: 8 1 9 9 in espcb: 9 1 9 9 in espcb: 10 2 9 9 in espcb: 11 2 9 9 in espcb: 12 3 9 9 in espcb: 1 0 10 10 in espcb: 2 0 10 10 in espcb: 3 0 10 10 in espcb: 4 0 10 10 in espcb: 5 0 10 10 in espcb: 6 1 10 10 in espcb: 7 1 10 10 in espcb: 8 1 10 10 in espcb: 9 1 10 10 in espcb: 10 2 10 10 in espcb: 11 2 10 10 in espcb: 12 3 10 10 in espcb: 1 0 11 11 in espcb: 2 0 11 11 in espcb: 3 0 11 11 in espcb: 4 0 11 11 in espcb: 5 0 11 11 in espcb: 6 1 11 11 in espcb: 7 1 11 11 in espcb: 8 1 11 11 in espcb: 9 1 11 11 in espcb: 10 2 11 11 in espcb: 11 2 11 11 in espcb: 12 3 11 11 in espcb: 1 0 12 12 in espcb: 2 0 12 12 in espcb: 3 0 12 12 in espcb: 4 0 12 12 in espcb: 5 0 12 12 in espcb: 6 1 12 12 in espcb: 7 1 12 12 in espcb: 8 1 12 12 in espcb: 9 1 12 12 in espcb: 10 2 12 12 in espcb: 11 2 12 12 in espcb: 12 3 12 12 in espcb: 1 0 13 13 in espcb: 2 0 13 13 in espcb: 3 0 13 13 in espcb: 4 0 13 13 in espcb: 5 0 13 13 in espcb: 6 1 13 13 in espcb: 7 1 13 13 in espcb: 8 1 13 13 in espcb: 9 1 13 13 in espcb: 10 2 13 13 in espcb: 11 2 13 13 in espcb: 12 3 13 13 in espcb: 1 0 14 14 in espcb: 2 0 14 14 in espcb: 3 0 14 14 in espcb: 4 0 14 14 in espcb: 5 0 14 14 in espcb: 6 1 14 14 in espcb: 7 1 14 14 in espcb: 8 1 14 14 in espcb: 9 1 14 14 in espcb: 10 2 14 14 in espcb: 11 2 14 14 in espcb: 12 3 14 14 in espcb: 1 0 15 15 in espcb: 2 0 15 15 in espcb: 3 0 15 15 in espcb: 4 0 15 15 in espcb: 5 0 15 15 in espcb: 6 1 15 15 in espcb: 7 1 15 15 in espcb: 8 1 15 15 in espcb: 9 1 15 15 in espcb: 10 2 15 15 in espcb: 11 2 15 15 in espcb: 12 3 15 15 in espcb: 1 0 16 16 in espcb: 2 0 16 16 in espcb: 3 0 16 16 in espcb: 4 1 16 16 in espcb: 5 1 16 16 SPHERE : read LEBEDEV mesh Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Vacancies are ignored for VBC VOL INT. 386.876673522 VAV INT. NaN VMT ZERO 0.000000000 =============================================================================== MIXSTR 3.000000000000000E-002 rms-error for atom 1 :v+ + v- = NaN rms-error for atom 2 :v+ + v- = NaN rms-error for atom 3 :v+ + v- = NaN rms-error for atom 4 :v+ + v- = NaN rms-error for atom 5 :v+ + v- = NaN rms-error for atom 6 :v+ + v- = NaN rms-error for atom 7 :v+ + v- = NaN rms-error for atom 8 :v+ + v- = NaN rms-error for atom 9 :v+ + v- = NaN rms-error for atom 10 :v+ + v- = NaN rms-error for atom 11 :v+ + v- = NaN rms-error for atom 12 :v+ + v- = NaN rms-error for atom 13 :v+ + v- = NaN rms-error for atom 14 :v+ + v- = NaN rms-error for atom 15 :v+ + v- = NaN rms-error for atom 16 :v+ + v- = NaN rms-error for atom 17 :v+ + v- = NaN rms-error for atom 18 :v+ + v- = NaN rms-error for atom 19 :v+ + v- = NaN rms-error for atom 20 :v+ + v- = NaN ------------------------------------------------------------------------------- ITERATION 3 average rms-error : v+ + v- = NaN ------------------------------------------------------------------------------- mixing factor used : 3.00D-02 =============================================================================== ================================ TOTAL ENERGIES =============================== Total energies atom 1 ----------------------- single particle energies paramagnetic core contribution : s = 0.00000000 valence contribution : s = NaN p = -0.00002399 d = 0.00002743 ns 0.00000000 -------------------------------------------------------------------- total contribution of the single particle energies : NaN band energy per atom : NaN coulomb contribution : 0 NaN 1 NaN 2 NaN 3 NaN 4 NaN -------------------------------------------------------------------- tot. coulomb contribution : NaN ex.-cor. contribution : 0 0.00000011 1 0.00000000 2 0.00000000 3 0.00000000 4 -0.00000001 -------------------------------------------------------------------- tot. ex.-cor. contribution : 0.00000010 eff. pot. contribution : 0.00148185 total double counting contribution : NaN Total contribution of atom 1 = NaN ---------------------------------------------------------------------- Total energies atom 2 ----------------------- single particle energies paramagnetic core contribution : s = 0.00000000 valence contribution : s = NaN p = -0.00001129 d = 0.00002917 ns 0.00000000 -------------------------------------------------------------------- total contribution of the single particle energies : NaN band energy per atom : NaN coulomb contribution : 0 NaN 1 NaN 2 NaN 3 NaN 4 NaN -------------------------------------------------------------------- tot. coulomb contribution : NaN ex.-cor. contribution : 0 0.00000028 1 -0.00000102 2 -0.00000065 3 -0.00000016 4 0.00000000 -------------------------------------------------------------------- tot. ex.-cor. contribution : -0.00000155 eff. pot. contribution : 0.00129209 total double counting contribution : NaN Total contribution of atom 2 = NaN ---------------------------------------------------------------------- Total energies atom 3 ----------------------- single particle energies paramagnetic core contribution : s = 0.00000000 valence contribution : s = NaN p = 0.00678911 d = -0.00043975 ns 0.00000000 -------------------------------------------------------------------- total contribution of the single particle energies : NaN band energy per atom : NaN coulomb contribution : 0 NaN 1 NaN 2 NaN 3 NaN 4 NaN -------------------------------------------------------------------- tot. coulomb contribution : NaN ex.-cor. contribution : 0 -0.05182450 1 -0.01744795 2 -0.00077681 3 -0.00002105 4 -0.00001550 -------------------------------------------------------------------- tot. ex.-cor. contribution : -0.07008581 eff. pot. contribution : -0.19793443 total double counting contribution : NaN Total contribution of atom 3 = NaN ---------------------------------------------------------------------- Total energies atom 4 ----------------------- single particle energies paramagnetic core contribution : s =-14157.56301794 p = -6768.76443959 d = -1837.83352124 f = -110.43349001 valence contribution : s = NaN p = -0.03444903 d = -0.16205130 ns 0.00000000 -------------------------------------------------------------------- total contribution of the single particle energies : NaN band energy per atom : NaN coulomb contribution : 0 NaN 1 NaN 2 NaN 3 NaN 4 NaN -------------------------------------------------------------------- tot. coulomb contribution : NaN ex.-cor. contribution : 0 -678.77026108 1 -0.00281187 2 -0.00406133 3 -0.00010928 4 -0.00231551 -------------------------------------------------------------------- tot. ex.-cor. contribution : -678.77955907 eff. pot. contribution : -26827.15510820 total double counting contribution : NaN Total contribution of atom 4 = NaN ---------------------------------------------------------------------- Total energies atom 5 ----------------------- single particle energies paramagnetic core contribution : s =-14184.79072999 p = -6834.10152207 d = -1892.28936540 f = -148.54835100 valence contribution : s = NaN p = -0.04399408 d = -0.00671673 ns 0.00000000 -------------------------------------------------------------------- total contribution of the single particle energies : NaN band energy per atom : NaN coulomb contribution : 0 NaN 1 NaN 2 NaN 3 NaN 4 NaN -------------------------------------------------------------------- tot. coulomb contribution : NaN ex.-cor. contribution : 0 -677.13494837 1 -0.00702754 2 -0.00120916 3 -0.00043610 4 -0.00069186 -------------------------------------------------------------------- tot. ex.-cor. contribution : -677.14431303 eff. pot. contribution : -26522.62429993 total double counting contribution : NaN Total contribution of atom 5 = NaN ---------------------------------------------------------------------- Total energies atom 6 ----------------------- single particle energies paramagnetic core contribution : s =-14202.38436184 p = -6876.32344608 d = -1927.47679263 f = -173.17909966 valence contribution : s = NaN p = -0.07450604 d = -0.03763819 ns 0.00000000 -------------------------------------------------------------------- total contribution of the single particle energies : NaN band energy per atom : NaN coulomb contribution : 0 NaN 1 NaN 2 NaN 3 NaN 4 NaN -------------------------------------------------------------------- tot. coulomb contribution : NaN ex.-cor. contribution : 0 -678.26691935 1 -0.00083913 2 -0.00021054 3 -0.00012802 4 -0.00080059 -------------------------------------------------------------------- tot. ex.-cor. contribution : -678.26889763 eff. pot. contribution : -26467.89945716 total double counting contribution : NaN Total contribution of atom 6 = NaN ---------------------------------------------------------------------- Total energies atom 7 ----------------------- single particle energies paramagnetic core contribution : s =-14210.29986951 p = -6895.31968446 d = -1943.30787080 f = -184.26078603 valence contribution : s = NaN p = -0.11458236 d = -0.06994850 ns 0.00000000 -------------------------------------------------------------------- total contribution of the single particle energies : NaN band energy per atom : NaN coulomb contribution : 0 NaN 1 NaN 2 NaN 3 NaN 4 NaN -------------------------------------------------------------------- tot. coulomb contribution : NaN ex.-cor. contribution : 0 -678.70595974 1 -0.00030492 2 -0.00030686 3 -0.00073305 4 -0.00060848 -------------------------------------------------------------------- tot. ex.-cor. contribution : -678.70791306 eff. pot. contribution : -26436.72042789 total double counting contribution : NaN Total contribution of atom 7 = NaN ---------------------------------------------------------------------- Total energies atom 8 ----------------------- single particle energies paramagnetic core contribution : s =-14208.55877905 p = -6891.14293986 d = -1939.82554799 f = -181.82344754 valence contribution : s = NaN p = -0.11459668 d = -0.09110654 ns 0.00000000 -------------------------------------------------------------------- total contribution of the single particle energies : NaN band energy per atom : NaN coulomb contribution : 0 NaN 1 NaN 2 NaN 3 NaN 4 NaN -------------------------------------------------------------------- tot. coulomb contribution : NaN ex.-cor. contribution : 0 -678.73434219 1 -0.00004818 2 -0.00023348 3 -0.00069527 4 -0.00057429 -------------------------------------------------------------------- tot. ex.-cor. contribution : -678.73589341 eff. pot. contribution : -26451.62911883 total double counting contribution : NaN Total contribution of atom 8 = NaN ---------------------------------------------------------------------- Total energies atom 9 ----------------------- single particle energies paramagnetic core contribution : s =-14196.65659215 p = -6862.58053422 d = -1916.02099512 f = -165.16069003 valence contribution : s = NaN p = -0.00425649 d = -0.03868341 ns 0.00000000 -------------------------------------------------------------------- total contribution of the single particle energies : NaN band energy per atom : NaN coulomb contribution : 0 NaN 1 NaN 2 NaN 3 NaN 4 NaN -------------------------------------------------------------------- tot. coulomb contribution : NaN ex.-cor. contribution : 0 -677.96141915 1 -0.00462112 2 -0.00039685 3 -0.00012524 4 -0.00132187 -------------------------------------------------------------------- tot. ex.-cor. contribution : -677.96788422 eff. pot. contribution : -26491.15078523 total double counting contribution : NaN Total contribution of atom 9 = NaN ---------------------------------------------------------------------- Total energies atom 10 ----------------------- single particle energies paramagnetic core contribution : s =-14174.87577019 p = -6810.32246003 d = -1872.45949585 f = -134.67851695 valence contribution : s = NaN p = -0.12759672 d = -0.30212134 ns 0.00000000 -------------------------------------------------------------------- total contribution of the single particle energies : NaN band energy per atom : NaN coulomb contribution : 0 NaN 1 NaN 2 NaN 3 NaN 4 NaN -------------------------------------------------------------------- tot. coulomb contribution : NaN ex.-cor. contribution : 0 -678.30120196 1 -0.00014315 2 -0.00637304 3 -0.00006676 4 -0.00650981 -------------------------------------------------------------------- tot. ex.-cor. contribution : -678.31429471 eff. pot. contribution : -26671.41546542 total double counting contribution : NaN Total contribution of atom 10 = NaN ---------------------------------------------------------------------- Total energies atom 11 ----------------------- single particle energies paramagnetic core contribution : s =-14144.04172363 p = -6736.57463268 d = -1810.79386036 f = -91.73034346 valence contribution : s = NaN p = -0.16979086 d = 0.01760622 ns 0.00000000 -------------------------------------------------------------------- total contribution of the single particle energies : NaN band energy per atom : NaN coulomb contribution : 0 NaN 1 NaN 2 NaN 3 NaN 4 NaN -------------------------------------------------------------------- tot. coulomb contribution : NaN ex.-cor. contribution : 0 -678.06744668 1 -0.01108713 2 -0.00495460 3 -0.00013191 4 -0.00129600 -------------------------------------------------------------------- tot. ex.-cor. contribution : -678.08491632 eff. pot. contribution : -26899.16744209 total double counting contribution : NaN Total contribution of atom 11 = NaN ---------------------------------------------------------------------- Total energies atom 12 ----------------------- single particle energies paramagnetic core contribution : s =-14113.88545879 p = -6664.25989895 d = -1750.48338857 f = -49.55717253 valence contribution : s = NaN p = -0.00549838 d = -0.00279816 ns 0.00000000 -------------------------------------------------------------------- total contribution of the single particle energies : NaN band energy per atom : NaN coulomb contribution : 0 NaN 1 NaN 2 NaN 3 NaN 4 NaN -------------------------------------------------------------------- tot. coulomb contribution : NaN ex.-cor. contribution : 0 -674.61164460 1 -0.00668398 2 -0.00004264 3 -0.00022334 4 -0.00027673 -------------------------------------------------------------------- tot. ex.-cor. contribution : -674.61887129 eff. pot. contribution : -26851.20592928 total double counting contribution : NaN Total contribution of atom 12 = NaN ---------------------------------------------------------------------- Total energies atom 13 ----------------------- single particle energies paramagnetic core contribution : s =-14085.70127660 p = NaN d = -1694.11424471 f = -9.90357653 valence contribution : s = NaN p = 1.10482825 d = 0.00017365 ns 0.00000000 -------------------------------------------------------------------- total contribution of the single particle energies : NaN band energy per atom : NaN coulomb contribution : 0 NaN 1 NaN 2 NaN 3 NaN 4 NaN -------------------------------------------------------------------- tot. coulomb contribution : NaN ex.-cor. contribution : 0 NaN 1 NaN 2 NaN 3 NaN 4 NaN -------------------------------------------------------------------- tot. ex.-cor. contribution : NaN eff. pot. contribution : NaN total double counting contribution : NaN Total contribution of atom 13 = NaN ---------------------------------------------------------------------- Total energies atom 14 ----------------------- single particle energies paramagnetic core contribution : s = NaN p = NaN d = -1624.44457327 f = NaN valence contribution : s = NaN p = -0.00000201 d = 0.00009744 ns 0.00000000 -------------------------------------------------------------------- total contribution of the single particle energies : NaN band energy per atom : NaN coulomb contribution : 0 NaN 1 NaN 2 NaN 3 NaN 4 NaN -------------------------------------------------------------------- tot. coulomb contribution : NaN ex.-cor. contribution : 0 NaN 1 NaN 2 NaN 3 NaN 4 NaN -------------------------------------------------------------------- tot. ex.-cor. contribution : NaN eff. pot. contribution : NaN total double counting contribution : NaN Total contribution of atom 14 = NaN ---------------------------------------------------------------------- Total energies atom 15 ----------------------- single particle energies paramagnetic core contribution : s = NaN p = NaN d = -1539.09942891 f = NaN valence contribution : s = NaN p = -0.00002077 d = 0.00002402 ns 0.00000000 -------------------------------------------------------------------- total contribution of the single particle energies : NaN band energy per atom : NaN coulomb contribution : 0 NaN 1 NaN 2 NaN 3 NaN 4 NaN -------------------------------------------------------------------- tot. coulomb contribution : NaN ex.-cor. contribution : 0 NaN 1 NaN 2 NaN 3 NaN 4 NaN -------------------------------------------------------------------- tot. ex.-cor. contribution : NaN eff. pot. contribution : NaN total double counting contribution : NaN Total contribution of atom 15 = NaN ---------------------------------------------------------------------- Total energies atom 16 ----------------------- single particle energies paramagnetic core contribution : s = NaN p = NaN valence contribution : s = NaN p = -0.00001078 d = 0.00000878 ns 0.00000000 -------------------------------------------------------------------- total contribution of the single particle energies : NaN band energy per atom : NaN coulomb contribution : 0 NaN 1 NaN 2 NaN 3 NaN 4 NaN -------------------------------------------------------------------- tot. coulomb contribution : NaN ex.-cor. contribution : 0 NaN 1 NaN 2 NaN 3 NaN 4 NaN -------------------------------------------------------------------- tot. ex.-cor. contribution : NaN eff. pot. contribution : NaN total double counting contribution : NaN Total contribution of atom 16 = NaN ---------------------------------------------------------------------- Total energies atom 17 ----------------------- single particle energies paramagnetic core contribution : s = 0.00000000 valence contribution : s = NaN p = -0.00001869 d = 0.00001856 ns 0.00000000 -------------------------------------------------------------------- total contribution of the single particle energies : NaN band energy per atom : NaN coulomb contribution : 0 NaN 1 NaN 2 NaN 3 NaN 4 NaN -------------------------------------------------------------------- tot. coulomb contribution : NaN ex.-cor. contribution : 0 0.00000005 1 0.00000000 2 -0.00000001 3 0.00000000 4 -0.00000002 -------------------------------------------------------------------- tot. ex.-cor. contribution : 0.00000002 eff. pot. contribution : 0.00109661 total double counting contribution : NaN Total contribution of atom 17 = NaN ---------------------------------------------------------------------- Total energies atom 18 ----------------------- single particle energies paramagnetic core contribution : s = 0.00000000 valence contribution : s = NaN p = -0.00004822 d = 0.00008130 ns 0.00000000 -------------------------------------------------------------------- total contribution of the single particle energies : NaN band energy per atom : NaN coulomb contribution : 0 NaN 1 NaN 2 NaN 3 NaN 4 NaN -------------------------------------------------------------------- tot. coulomb contribution : NaN ex.-cor. contribution : 0 0.00000004 1 0.00000000 2 -0.00000003 3 0.00000000 4 -0.00000008 -------------------------------------------------------------------- tot. ex.-cor. contribution : -0.00000007 eff. pot. contribution : 0.00087766 total double counting contribution : NaN Total contribution of atom 18 = NaN ---------------------------------------------------------------------- Total energies atom 19 ----------------------- single particle energies paramagnetic core contribution : s = 0.00000000 valence contribution : s = NaN p = -0.00004041 d = 0.00005604 ns 0.00000000 -------------------------------------------------------------------- total contribution of the single particle energies : NaN band energy per atom : NaN coulomb contribution : 0 NaN 1 NaN 2 NaN 3 NaN 4 NaN -------------------------------------------------------------------- tot. coulomb contribution : NaN ex.-cor. contribution : 0 0.00000004 1 0.00000000 2 -0.00000001 3 0.00000000 4 -0.00000004 -------------------------------------------------------------------- tot. ex.-cor. contribution : -0.00000002 eff. pot. contribution : 0.00089760 total double counting contribution : NaN Total contribution of atom 19 = NaN ---------------------------------------------------------------------- Total energies atom 20 ----------------------- single particle energies paramagnetic core contribution : s = 0.00000000 valence contribution : s = NaN p = -0.00003302 d = 0.00006049 ns 0.00000000 -------------------------------------------------------------------- total contribution of the single particle energies : NaN band energy per atom : NaN coulomb contribution : 0 NaN 1 NaN 2 NaN 3 NaN 4 NaN -------------------------------------------------------------------- tot. coulomb contribution : NaN ex.-cor. contribution : 0 0.00000002 1 0.00000000 2 -0.00000002 3 0.00000000 4 -0.00000006 -------------------------------------------------------------------- tot. ex.-cor. contribution : -0.00000006 eff. pot. contribution : 0.00074536 total double counting contribution : NaN Total contribution of atom 20 = NaN ---------------------------------------------------------------------- sum of band energies : NaN ---------------------------------------------------------------------- ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TOTAL ENERGY in ryd. : NaN eV : NaN ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ =============================================================================== EPATHTB: generates a complex E contour =============================================================================== E min = -0.500000 (Ry) Fermi energy = 0.357296 (Ry) E max = 0.357296 (Ry) Temperature = 1400.000000 (K ) -------------------------------------------------------------- GF integration rectangular contour ( ImE > 0 ) Number of energy points : 24 poles = 7 contour: N1 = 3, N2 = 11, N3 = 3 =============================================================================== PK!-JNJN6masci_tools/tests/files/kkr/parse_Nan_result/potentialVac0 POTENTIAL exc: von Barth,Hedin #serial: voro_v1.0-4-g33d19e9_serial_20180115090433 2.61984305 5.23968900 2.62019648 0.00000 2.89582 0.4092410000 0.5000000000 349 0.25000000D-01 0.48248218D-03 0 1 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 Vac0 POTENTIAL exc: von Barth,Hedin #serial: voro_v1.0-4-g33d19e9_serial_20180115090433 2.61984305 5.23968900 2.62019648 0.00000 2.89582 0.4092410000 0.5000000000 349 0.25000000D-01 0.48248218D-03 0 1 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 Vac0 POTENTIAL exc: von Barth,Hedin #serial: voro_v1.0-4-g33d19e9_serial_20180115090433 2.61984450 5.23968900 2.62019710 0.00000 2.89582 0.4092410000 0.5000000000 349 0.25000000D-01 0.48248229D-03 0 1 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 Pt78 POTENTIAL exc: von Barth,Hedin #serial: voro_v1.0-4-g33d19e9_serial_20180115090433 2.61984450 5.23968900 2.62019710 78.00000 2.89582 0.4092410000 0.5000000000 349 0.25000000D-01 0.48248229D-03 12 1 0 -5.75720030000D+03 0 -1.01094600000D+03 0 -2.37063010000D+02 0 -5.05039160000D+01 0 -6.97671250000D+00 1 -8.76212820000D+02 1 -1.97847180000D+02 1 -3.76424000000D+01 1 -3.58385220000D+00 2 -1.55309580000D+02 2 -2.20368200000D+01 3 -4.68116850000D+00 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5.506166668224D+01 5.372824054085D+01 Pt78 POTENTIAL exc: von Barth,Hedin #serial: voro_v1.0-4-g33d19e9_serial_20180115090433 2.61984305 5.23968900 2.62019648 78.00000 2.89582 0.4092410000 0.5000000000 349 0.25000000D-01 0.48248218D-03 12 1 0 -5.75720030000D+03 0 -1.01094600000D+03 0 -2.37063010000D+02 0 -5.05039160000D+01 0 -6.97671250000D+00 1 -8.76212820000D+02 1 -1.97847180000D+02 1 -3.76424000000D+01 1 -3.58385220000D+00 2 -1.55309580000D+02 2 -2.20368200000D+01 3 -4.68116850000D+00 7.314779300000D+02 8.555106835209D+02 8.816589157412D+02 8.962154005741D+02 9.062803360899D+02 9.139694715519D+02 9.201947150157D+02 9.254305991052D+02 9.299547143914D+02 9.339431565971D+02 9.375143858167D+02 9.407518251781D+02 9.437163472561D+02 9.464536945941D+02 9.489990824073D+02 9.513801588586D+02 9.536190096935D+02 9.557335680739D+02 9.577385503826D+02 9.596461833279D+02 9.614667179579D+02 9.632088560338D+02 9.648799935737D+02 9.664865022496D+02 9.680338759488D+02 9.695268938460D+02 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5.714378756131D+01 5.576442272006D+01 5.441548225145D+01 5.309632220264D+01 Pt78 POTENTIAL exc: von Barth,Hedin #serial: voro_v1.0-4-g33d19e9_serial_20180115090433 2.61984450 5.23968900 2.65472211 78.00000 2.93397 0.4092410000 0.5000000000 349 0.25000000D-01 0.48883972D-03 12 1 0 -5.75720030000D+03 0 -1.01094600000D+03 0 -2.37063010000D+02 0 -5.05039160000D+01 0 -6.97671250000D+00 1 -8.76212820000D+02 1 -1.97847180000D+02 1 -3.76424000000D+01 1 -3.58385220000D+00 2 -1.55309580000D+02 2 -2.20368200000D+01 3 -4.68116850000D+00 7.314779300000D+02 8.560149898597D+02 8.821247794514D+02 8.966606992997D+02 9.067119028685D+02 9.143908956065D+02 9.206081875545D+02 9.258375767053D+02 9.303562356909D+02 9.343399906146D+02 9.379071171405D+02 9.411409095313D+02 9.441021470411D+02 9.468365115734D+02 9.493791405663D+02 9.517576572901D+02 9.539941118598D+02 9.561063908121D+02 9.581092011707D+02 9.600147348916D+02 9.618332480923D+02 9.635734089699D+02 9.652425971365D+02 9.668471760579D+02 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8.736507468196D+01 8.533685568604D+01 8.335070427574D+01 8.140598851462D+01 7.950206703791D+01 7.763829480018D+01 7.581402229981D+01 7.402859603779D+01 7.228135724899D+01 7.057164727808D+01 6.889880135831D+01 6.726215645334D+01 6.566104426814D+01 6.409480050296D+01 6.256275662700D+01 6.106424908047D+01 5.959861220190D+01 5.816518555397D+01 5.676331059081D+01 5.539233318418D+01 5.405160322109D+01 5.274047857112D+01 Pt78 POTENTIAL exc: von Barth,Hedin #serial: voro_v1.0-4-g33d19e9_serial_20180115090433 2.42174895 5.23968900 2.45535015 78.00000 2.85279 0.4092410000 0.5000000000 349 0.25000000D-01 0.47531298D-03 12 1 0 -5.75720030000D+03 0 -1.01094600000D+03 0 -2.37063010000D+02 0 -5.05039160000D+01 0 -6.97671250000D+00 1 -8.76212820000D+02 1 -1.97847180000D+02 1 -3.76424000000D+01 1 -3.58385220000D+00 2 -1.55309580000D+02 2 -2.20368200000D+01 3 -4.68116850000D+00 7.314779300000D+02 8.549330472262D+02 8.811253226028D+02 8.957054028417D+02 9.057860862765D+02 9.134868616687D+02 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1.109869934190D+02 1.084872173695D+02 1.060357824407D+02 1.036320967859D+02 1.012755752371D+02 9.896561351947D+01 9.670162207352D+01 9.448299965764D+01 9.230914213074D+01 9.017943950310D+01 8.809327571083D+01 8.605003138032D+01 8.404907815340D+01 8.208978300789D+01 8.017150904553D+01 7.829361259396D+01 7.645544435576D+01 7.465635352410D+01 7.289568291927D+01 7.117277357147D+01 6.948696335579D+01 6.783758747432D+01 6.622398150613D+01 6.464547772513D+01 6.310140977852D+01 6.159111199210D+01 6.011392010755D+01 5.866917176653D+01 5.725620625765D+01 5.587436982723D+01 5.452300967308D+01 Co27 POTENTIAL exc: von Barth,Hedin #serial: voro_v1.0-4-g33d19e9_serial_20180115090433 2.42174895 5.23968900 2.47883114 27.00000 2.73958 0.4092410000 0.5000000000 349 0.25000000D-01 0.45645121D-03 5 1 0 -5.50133460000D+02 0 -6.36414830000D+01 0 -6.20713140000D+00 1 -5.51886780000D+01 1 -3.68711270000D+00 1.978673500000D+02 1.978770860880D+02 1.978870226636D+02 1.978971968432D+02 1.979076084192D+02 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3.972878953685D+01 3.889918948846D+01 3.808192957377D+01 3.727711811292D+01 3.648483870283D+01 3.570515196550D+01 3.493809100785D+01 3.418367183288D+01 3.344188811862D+01 3.271271641474D+01 3.199611635124D+01 3.129203369805D+01 3.060040122850D+01 2.992114218206D+01 2.925416569863D+01 2.859937605805D+01 2.795666535669D+01 2.732592202641D+01 2.670702244345D+01 2.609984007418D+01 2.550423738001D+01 2.492007189492D+01 2.434719386489D+01 2.378544596734D+01 2.323466330341D+01 2.269467521719D+01 2.216530508742D+01 2.164637007893D+01 2.113768040589D+01 2.063904419543D+01 2.015026183793D+01 1.967113275216D+01 Vac0 POTENTIAL exc: von Barth,Hedin #serial: voro_v1.0-4-g33d19e9_serial_20180115090433 2.42174895 5.23968900 2.45534955 0.00000 2.85279 0.4092410000 0.5000000000 349 0.25000000D-01 0.47531287D-03 0 1 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 Vac0 POTENTIAL exc: von Barth,Hedin #serial: voro_v1.0-4-g33d19e9_serial_20180115090433 2.61984450 5.23968900 2.67015943 0.00000 2.95103 0.4092410000 0.5000000000 349 0.25000000D-01 0.49168234D-03 0 1 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 Vac0 POTENTIAL exc: von Barth,Hedin #serial: voro_v1.0-4-g33d19e9_serial_20180115090433 2.61984450 5.23968900 2.65472272 0.00000 2.93397 0.4092410000 0.5000000000 349 0.25000000D-01 0.48883983D-03 0 1 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 5.000000000000D-01 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Most output written to output.myrank.txt files !!! !!! please check these files as well !!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ******************************************************************************* Screened Korringa-Kohn-Rostoker Electronic Structure Code for Bulk and Interfaces Juelich-Munich 2001 - 2016 Code version: v2.2-23-g4a095c6 Compile options: openmp-mac -O2 -r8 -module ./OBJ -sox -traceback -mkl -Wl,-stack_size,0x40000000,-stack_addr,0xf0000000 serial number for files:kkrjm_v2.2-23-g4a095c6_openmp-mac_20180105092029 ******************************************************************************* Number of OpenMP threads used: 1 ******************************************************************************* ++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++ SCF ITERATIONS START +++ ++++++++++++++++++++++++++++++++++++++++++++++++++++++ started on 2018/ 1/ 5 at 9:20:29 Ne spin dn Ne spin up m_spin TOT 5.02490287 5.02490287 0.0000 TOT 5.02490287 5.02490287 0.0000 TOT 5.02490287 5.02490287 0.0000 TOT 5.02490287 5.02490287 0.0000 ITERATION 1 charge neutrality in unit cell = -147.800777 TOTAL mag. moment in unit cell = 0.000000 new E FERMI 0.1535770000 DOS(E_F) = 7.537613 ITERATION 1 average rms-error : v+ + v- = 1.8830D+01 v+ - v- = 0.0000D+00 TOTAL ENERGY in ryd. : -27548.13340937 ++++++ NUMBER OF SCF STEPS EXHAUSTED ++++++ ******************************************************************************* Iteration finished on 2018/ 1/ 5 at 9:21:30 PK!]=masci_tools/tests/files/kkr/parser_3Dsymmetries/out_potentialAg47 POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kkrjm_v2.2-23-g4a095c6_openmp-mac_20180105092029 2.78220815 7.86927300 2.78258232 47.00000 3.07528 0.153577000000000 25.789762070311546 349 0.25000000D-01 0.51238386D-03 8 1 0 -1.80002630000D+03 0 -2.59106040000D+02 0 -4.67403890000D+01 0 -5.82002400000D+00 1 -2.41212290000D+02 1 -3.95188120000D+01 1 -3.54456920000D+00 2 -2.61200580000D+01 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POTENTIAL SPIN DOWN exc: Vosko,Wilk,Nusair #serial: kkrjm_v2.2-23-g4a095c6_openmp-mac_20180105092029 2.78220815 7.86927300 2.78258232 47.00000 3.07528 0.153577000000000 25.789762070311546 349 0.25000000D-01 0.51238386D-03 8 1 0 -1.80002630000D+03 0 -2.59106040000D+02 0 -4.67403890000D+01 0 -5.82002400000D+00 1 -2.41212290000D+02 1 -3.95188120000D+01 1 -3.54456920000D+00 2 -2.61200580000D+01 4.447642900000D+02 4.447977001449D+02 4.448317954554D+02 4.448666217765D+02 4.449021915768D+02 4.449385357550D+02 4.449756474387D+02 4.450135459002D+02 4.450522475249D+02 4.450917530033D+02 4.451320888484D+02 4.451732564434D+02 4.452152689517D+02 4.452581461497D+02 4.453018942229D+02 4.453465188007D+02 4.453920505513D+02 4.454384781653D+02 4.454858257893D+02 4.455340930580D+02 4.455833050338D+02 4.456334577845D+02 4.456845760332D+02 4.457366543187D+02 4.457897075329D+02 4.458437406230D+02 4.458987709816D+02 4.459547966346D+02 4.460118233734D+02 4.460698593375D+02 4.461289089581D+02 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5.269085300207D+01 5.149756704886D+01 5.032685474275D+01 4.917852683219D+01 4.805237705551D+01 4.694818156863D+01 4.586569976572D+01 4.480467643654D+01 4.376484411497D+01 4.274592238711D+01 4.174762346472D+01 4.076964683680D+01 3.981168521046D+01 3.887342599477D+01 3.795454885617D+01 3.705472863345D+01 3.617363446428D+01 3.531093285005D+01 3.446628600092D+01 3.363935440708D+01 3.282979537482D+01 3.203726497133D+01 3.126141756061D+01 3.050253095234D+01 PK!1~277Bmasci_tools/tests/files/kkr/parser_3Dsymmetries/out_timing.000.txt# serial: kkrjm_v2.2-23-g4a095c6_openmp-mac_20180105092029 main0 0.127300000000000 main1a - tbref 0.552300000000000 main1a 0.687400000000000 main1b - calctref13 0.480100000000000 main1b_inversion 3.87310000000301 main1b - kloopz 30.8857000000000 main1b - calctref13 0.485400000000000 main1b_inversion 3.27770000000244 main1b - kloopz 29.2535000000000 main1b 60.1609000000000 main1c - rhoval 7.400000000000001E-002 main1c - serial part 1.360000000000000E-002 main1c 9.750000000000000E-002 main2 0.117100000000000 Time in Iteration 61.0630000000000 PK!Mǁk : :<masci_tools/tests/files/kkr/parser_3Dsymmetries/output.0.txt# serial: kkrjm_v2.2-23-g4a095c6_openmp-mac_20180105092029 ******************************************************************************* Screened Korringa-Kohn-Rostoker Electronic Structure Code for Bulk and Interfaces Juelich-Munich 2001 - 2016 Code version: v2.2-23-g4a095c6 Compile options: openmp-mac -O2 -r8 -module ./OBJ -sox -traceback -mkl -Wl,-stack_size,0x40000000,-stack_addr,0xf0000000 serial number for files: kkrjm_v2.2-23-g4a095c6_openmp-mac_20180105092029 ******************************************************************************* Number of OpenMP threads used: 1 ******************************************************************************* 3D-calculation, adding run-option "full inv" for full inversion. ABASIS BBASIS CBASIS 1.00000000 1.00000000 1.00000000 --------------+--------------+--------------+---------------------------------- ALAT = 7.86927300 NSPIN 2 ---+--------------------------------------------------------------------------- Cell information : INIPOL 0 0 0 0 ---+---+---+---+---+---+---+---+---+---+--------------------------------------- ---+--------------------------------------------------------------------------- INTERVX INTERVY INTERVZ 20 20 20 ---------+---------+---------+------------------------------------------------- Parameters used for the cluster calculation Clusters inside spheres with radius R = 1.30000000000000 ---+--------------------------------------------------------------------------- RBASIS SITE BASIS VECTORS THETA PHI CPA OCC KAOEZ ---+--------------+--------------+--------------+------------------------------ 1 0.00000000 0.00000000 0.00000000 0.0 0.0 0 1 1 2 0.00000000 0.50000000 0.50000000 0.0 0.0 0 1 2 3 0.50000000 0.00000000 0.50000000 0.0 0.0 0 1 3 4 0.50000000 0.50000000 0.00000000 0.0 0.0 0 1 4 ATOMINFOC or ATOMINFO: NATYP 4 Z lmx KFG cls pot ntc MTFAC irns SITE CONC ---+--------------------------------------------------------------------------- 47. 0 0000 1 0 1 0.0000 -1 1 1.00000 47. 0 0000 1 0 1 0.0000 -1 2 1.00000 47. 0 0000 1 0 1 0.0000 -1 3 1.00000 47. 0 0000 1 0 1 0.0000 -1 4 1.00000 ---+---+-------+---+---+---+-------+---+--------------------------------------- ---+--------------------------------------------------------------------------- NPOL=0, setting NSTEPS to 1 NSTEPS 1 ---+--------------------------------------------------------------------------- NPOL=0, setting IMIX= 0 NPOL=0, setting STRMIX= 0. I12=" " I13="potential " I40=" " I19="shapefun " I25="scoef " lmax 2 ---+--------------------------------------------------------------------------- EMIN EMAX TK -0.673499 0.103577 400.000000 -----------+-----------+-----------+------------------------------------------- NPOL NPNT1 NPNT2 NPNT3 0 0 61 0 ------+------+------+------+--------------------------------------------------- ------+------+------+---------------------------------------------------------- IFILE IPE ISHIFT ESHIFT 13 1 0 0.000000 ------+------+------+-----------+---------------------------------------------- KSHAPE IRM INS ICST INSREF 0 900 0 2 0 ------+------+------+------+------+-------------------------------------------- KCOR KVREL KWS KHYP KHFIELD KXC 2 1 2 0 0 2 ------+------+------+------+------+------+------------------------------------- KTE KPRE KEFG KVMAD 1 1 0 0 ------+------+------+------+------+-------------------------------------------- IMIX IGF ICC 0 0 0 ------+------+------+------+--------------------------------------------------- ITDBRY 40 ------+------------------------------------------------------------------------ STRMIX FCM QBOUND 0.000000 20.000000 0.000000 -----------+-----------+-----------+------------------------------------------- BRYMIX 0.010000 -----------+------------------------------------------------------------------- external magnetic hfield : 0.0000 VCONST : 0.000000 mixing factor used : 0.000000 convergence quality required : 1.00D-07 make use of CPA algorithm : NO check of dimension-data consistency ----------------------------------- lmax : ( 2, 2) natyp : ( 4, 4) irm : ( 900, 900) nspin : ( 2, 2) spin polarized calculation s.r.a. calculation core relaxation nonsra calculation with full ws-potential Vosko,Wilk,Nusair exchange-correlation potential ******************************************************************************* IXIPOL 0 0 0 0 ---+---+---+---+---+---+---+---+---+---+--------------------------------------- NAEZ NEMB 4 0 -------+-------+-------+------------------------------------------------------- NCLS NREF NINEQ 1 0 4 -------+-------+-------+------------------------------------------------------- ---+---+---+---+---+---+---+---+---+---+--------------------------------------- -------+-------+-------+-------+-------+-------+-------+----------------------- ------------------------------------------------------------------------------- EXECUTION OPTIONS: full inv// // // // // // // ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- TEST OPTIONS: // // // // // // // // // // // // // // ------------------------------------------------------------------------------- < MEMWFSAVE >, use default: 0 < UNITMEMWFSAVE >, use default: 2 (MB) (max memory= MEMWFSAVE*1024**UNITMEMWFSAVE) ------------------------------------------------------------------------------- KMROT 0 -------+-------+-------+------------------------------------------------------- >>>>>>>>> RINPUT13 EXITS NOW <<<<<<<<<< =============================================================================== LATTIX99: bulk geometry mode =============================================================================== Lattice constants : ALAT = 7.86927300 2*PI/ALAT = 0.79844546 Direct lattice cell vectors : normalised (ALAT) a.u. -------------------------------- -------------------------------- a_1: 1.000000 0.000000 0.000000 7.869273 0.000000 0.000000 a_2: 0.000000 1.000000 0.000000 0.000000 7.869273 0.000000 a_3: 0.000000 0.000000 1.000000 0.000000 0.000000 7.869273 -------------------------------- -------------------------------- Unit cell volume : V = 1.00000000 (ALAT**3) = 487.30833110 (a.u.**3) WARNING : Unit cell volume inconsistent with the average WS-radius Unit cell volume = 487.30833110 NAEZ * WSRav^3 * 4*PI/3 = 0.00000000 difference = 487.30833110 Reciprocal lattice cell vectors : normalised (2*PI/ALAT) 1/a.u. -------------------------------- -------------------------------- b_1: 1.000000 0.000000 0.000000 0.798445 0.000000 0.000000 b_2: 0.000000 1.000000 0.000000 0.000000 0.798445 0.000000 b_3: 0.000000 0.000000 1.000000 0.000000 0.000000 0.798445 -------------------------------- -------------------------------- < RRGEN > : generation of real space mesh RR(NR) Radius R : 9.232061 (ALAT units) R**2 : 85.230947 (ALAT**2 units) mesh divisions : 9 9 9 vectors created : 3287 =============================================================================== SCALEVEC: scale site coordinates bring all to CARTESIAN system =============================================================================== Site coordinates will not be scaled CARTESIAN coordinates ---> No transformation required --------------------------------------------------- Positions of (ALL) generated sites in CARTESIAN coordinates (ALAT units) --------------------------------------------------- IQ x y z IT --------------------------------------------------- 1 0.000000 0.000000 0.000000 1 2 0.000000 0.500000 0.500000 2 3 0.500000 0.000000 0.500000 3 4 0.500000 0.500000 0.000000 4 --------------------------------------------------- >>> CLSGEN_TB: generation of cluster coordinates RCUT = 1.30000000000000 RCUTXY = 1.30000000000000 Spherical Clusters are created clsgen_tb: cluster size of site: 1 : 43 clsgen_tb: Touching RMT of site: 1 : 0.353553390593274 clsgen_tb: cluster size of site: 2 : 43 clsgen_tb: Touching RMT of site: 2 : 0.353553390593274 clsgen_tb: cluster size of site: 3 : 43 clsgen_tb: Touching RMT of site: 3 : 0.353553390593274 clsgen_tb: cluster size of site: 4 : 43 clsgen_tb: Touching RMT of site: 4 : 0.353553390593274 Clusters from clsgen_tb: CLSGEN_TB: Atom 1 Refpot 1 Rmtref 2.7500000 Vref 8.0000000 TB-cluster 1 Sites 43 CLSGEN_TB: Atom 2 Refpot 1 Rmtref 2.7500000 Vref 8.0000000 TB-cluster 1 Sites 43 CLSGEN_TB: Atom 3 Refpot 1 Rmtref 2.7500000 Vref 8.0000000 TB-cluster 1 Sites 43 CLSGEN_TB: Atom 4 Refpot 1 Rmtref 2.7500000 Vref 8.0000000 TB-cluster 1 Sites 43 Coupling matrix: 1 1111 2 1111 3 1111 4 1111 Sub clsgen_tb exiting <<<<<<<<<<<<< Dimension and Input Data CHECK < Ag47 POTENTIAL SPIN DOWN exc: von Barth,Hedin #serial: voro_v < Ag47 POTENTIAL SPIN UP exc: von Barth,Hedin #serial: voro_v < Ag47 POTENTIAL SPIN DOWN exc: von Barth,Hedin #serial: voro_v < Ag47 POTENTIAL SPIN UP exc: von Barth,Hedin #serial: voro_v < Ag47 POTENTIAL SPIN DOWN exc: von Barth,Hedin #serial: voro_v < Ag47 POTENTIAL SPIN UP exc: von Barth,Hedin #serial: voro_v < Ag47 POTENTIAL SPIN DOWN exc: von Barth,Hedin #serial: voro_v < Ag47 POTENTIAL SPIN UP exc: von Barth,Hedin #serial: voro_v Doing calculation with potential: MD5 (potential) = 918ca014de8f67687696efca24289bc0 =============================================================================== EPATHTB: generates a complex E contour =============================================================================== E min = -0.673499 (Ry) Fermi energy = 0.409241 (Ry) E max = 0.103577 (Ry) Temperature = 400.000000 (K ) -------------------------------------------------------------- Density-of-States calculation Number of energy points : 61 broadening = 7.959 ( mRy ) = 108.290 ( meV ) =============================================================================== BZKINT0: finding symmetry, setting BZ integration =============================================================================== < FINDGROUP > : Finding symmetry operations ------------------------------------------------------------ 3D symmetries: found for this lattice: 8 ------------------------------------------------------------ E C2x C2y C2z IE IC2x IC2y IC2z ------------------------------------------------------------ < BZKMESH > : creating k-mesh, write to file kpoints number of different k-meshes : 1 the direct lattice 8 symmetries will be used ----------------------------------- k-mesh NofKs N kx N ky N kz vol BZ ----------------------------------- 1 1331 20 20 20 1.0000 ----------------------------------- : rotation matrices acting on t/G/tau --------------------------------------------------------- ISYM INV Euler angles Unitarity --------------------------------------------------------- 1 E 0 0.00000 0.00000 0.00000 T 2 C2x 0 180.00000 180.00000 0.00000 T 3 C2y 0 0.00000 180.00000 0.00000 T 4 C2z 0 180.00000 0.00000 0.00000 T 5 IE 1 0.00000 0.00000 0.00000 T 6 IC2x 1 180.00000 180.00000 0.00000 T 7 IC2y 1 0.00000 180.00000 0.00000 T 8 IC2z 1 180.00000 0.00000 0.00000 T --------------------------------------------------------- < GFSHELLS > : setting up indices of the GF blocks Different shells for GF calculation : 4 < GFMASK > : set KKR matrix inversion algorithm INVERSION algorithm used : FULL MATRIX =============================================================================== < KKR0 finished > =============================================================================== PK!k2P` ` >masci_tools/tests/files/kkr/parser_3Dsymmetries/output.000.txt# serial: kkrjm_v2.2-23-g4a095c6_openmp-mac_20180105092029 atom: 1 CALCTMAT: IE= 1 ATOM: 1 energy: 1 (-0.673499000000000,7.959110633897150E-003) CALCTMAT: IE= 2 ATOM: 1 energy: 2 (-0.660547733333333,7.959110633897150E-003) CALCTMAT: IE= 3 ATOM: 1 energy: 3 (-0.647596466666667,7.959110633897150E-003) CALCTMAT: IE= 4 ATOM: 1 energy: 4 (-0.634645200000000,7.959110633897150E-003) CALCTMAT: IE= 5 ATOM: 1 energy: 5 (-0.621693933333333,7.959110633897150E-003) CALCTMAT: IE= 6 ATOM: 1 energy: 6 (-0.608742666666667,7.959110633897150E-003) CALCTMAT: IE= 7 ATOM: 1 energy: 7 (-0.595791400000000,7.959110633897150E-003) CALCTMAT: IE= 8 ATOM: 1 energy: 8 (-0.582840133333333,7.959110633897150E-003) CALCTMAT: IE= 9 ATOM: 1 energy: 9 (-0.569888866666667,7.959110633897150E-003) CALCTMAT: IE= 10 ATOM: 1 energy: 10 (-0.556937600000000,7.959110633897150E-003) CALCTMAT: IE= 11 ATOM: 1 energy: 11 (-0.543986333333333,7.959110633897150E-003) CALCTMAT: IE= 12 ATOM: 1 energy: 12 (-0.531035066666667,7.959110633897150E-003) CALCTMAT: IE= 13 ATOM: 1 energy: 13 (-0.518083800000000,7.959110633897150E-003) CALCTMAT: IE= 14 ATOM: 1 energy: 14 (-0.505132533333333,7.959110633897150E-003) CALCTMAT: IE= 15 ATOM: 1 energy: 15 (-0.492181266666667,7.959110633897150E-003) CALCTMAT: IE= 16 ATOM: 1 energy: 16 (-0.479230000000000,7.959110633897150E-003) CALCTMAT: IE= 17 ATOM: 1 energy: 17 (-0.466278733333333,7.959110633897150E-003) CALCTMAT: IE= 18 ATOM: 1 energy: 18 (-0.453327466666667,7.959110633897150E-003) CALCTMAT: IE= 19 ATOM: 1 energy: 19 (-0.440376200000000,7.959110633897150E-003) CALCTMAT: IE= 20 ATOM: 1 energy: 20 (-0.427424933333333,7.959110633897150E-003) CALCTMAT: IE= 21 ATOM: 1 energy: 21 (-0.414473666666667,7.959110633897150E-003) CALCTMAT: IE= 22 ATOM: 1 energy: 22 (-0.401522400000000,7.959110633897150E-003) CALCTMAT: IE= 23 ATOM: 1 energy: 23 (-0.388571133333333,7.959110633897150E-003) CALCTMAT: IE= 24 ATOM: 1 energy: 24 (-0.375619866666667,7.959110633897150E-003) CALCTMAT: IE= 25 ATOM: 1 energy: 25 (-0.362668600000000,7.959110633897150E-003) CALCTMAT: IE= 26 ATOM: 1 energy: 26 (-0.349717333333333,7.959110633897150E-003) CALCTMAT: IE= 27 ATOM: 1 energy: 27 (-0.336766066666667,7.959110633897150E-003) CALCTMAT: IE= 28 ATOM: 1 energy: 28 (-0.323814800000000,7.959110633897150E-003) CALCTMAT: IE= 29 ATOM: 1 energy: 29 (-0.310863533333333,7.959110633897150E-003) CALCTMAT: IE= 30 ATOM: 1 energy: 30 (-0.297912266666667,7.959110633897150E-003) CALCTMAT: IE= 31 ATOM: 1 energy: 31 (-0.284961000000000,7.959110633897150E-003) CALCTMAT: IE= 32 ATOM: 1 energy: 32 (-0.272009733333333,7.959110633897150E-003) CALCTMAT: IE= 33 ATOM: 1 energy: 33 (-0.259058466666667,7.959110633897150E-003) CALCTMAT: IE= 34 ATOM: 1 energy: 34 (-0.246107200000000,7.959110633897150E-003) CALCTMAT: IE= 35 ATOM: 1 energy: 35 (-0.233155933333333,7.959110633897150E-003) CALCTMAT: IE= 36 ATOM: 1 energy: 36 (-0.220204666666667,7.959110633897150E-003) CALCTMAT: IE= 37 ATOM: 1 energy: 37 (-0.207253400000000,7.959110633897150E-003) CALCTMAT: IE= 38 ATOM: 1 energy: 38 (-0.194302133333333,7.959110633897150E-003) CALCTMAT: IE= 39 ATOM: 1 energy: 39 (-0.181350866666667,7.959110633897150E-003) CALCTMAT: IE= 40 ATOM: 1 energy: 40 (-0.168399600000000,7.959110633897150E-003) CALCTMAT: IE= 41 ATOM: 1 energy: 41 (-0.155448333333333,7.959110633897150E-003) CALCTMAT: IE= 42 ATOM: 1 energy: 42 (-0.142497066666667,7.959110633897150E-003) CALCTMAT: IE= 43 ATOM: 1 energy: 43 (-0.129545800000000,7.959110633897150E-003) CALCTMAT: IE= 44 ATOM: 1 energy: 44 (-0.116594533333333,7.959110633897150E-003) CALCTMAT: IE= 45 ATOM: 1 energy: 45 (-0.103643266666667,7.959110633897150E-003) CALCTMAT: IE= 46 ATOM: 1 energy: 46 (-9.069199999999999E-002,7.959110633897150E-003) CALCTMAT: IE= 47 ATOM: 1 energy: 47 (-7.774073333333331E-002,7.959110633897150E-003) CALCTMAT: IE= 48 ATOM: 1 energy: 48 (-6.478946666666663E-002,7.959110633897150E-003) CALCTMAT: IE= 49 ATOM: 1 energy: 49 (-5.183820000000006E-002,7.959110633897150E-003) CALCTMAT: IE= 50 ATOM: 1 energy: 50 (-3.888693333333337E-002,7.959110633897150E-003) CALCTMAT: IE= 51 ATOM: 1 energy: 51 (-2.593566666666669E-002,7.959110633897150E-003) CALCTMAT: IE= 52 ATOM: 1 energy: 52 (-1.298440000000001E-002,7.959110633897150E-003) CALCTMAT: IE= 53 ATOM: 1 energy: 53 (-3.313333333332391E-005,7.959110633897150E-003) CALCTMAT: IE= 54 ATOM: 1 energy: 54 (1.291813333333336E-002,7.959110633897150E-003) CALCTMAT: IE= 55 ATOM: 1 energy: 55 (2.586940000000004E-002,7.959110633897150E-003) CALCTMAT: IE= 56 ATOM: 1 energy: 56 (3.882066666666661E-002,7.959110633897150E-003) CALCTMAT: IE= 57 ATOM: 1 energy: 57 (5.177193333333330E-002,7.959110633897150E-003) CALCTMAT: IE= 58 ATOM: 1 energy: 58 (6.472319999999998E-002,7.959110633897150E-003) CALCTMAT: IE= 59 ATOM: 1 energy: 59 (7.767446666666666E-002,7.959110633897150E-003) CALCTMAT: IE= 60 ATOM: 1 energy: 60 (9.062573333333335E-002,7.959110633897150E-003) CALCTMAT: IE= 61 ATOM: 1 energy: 61 (0.103577000000000,7.959110633897150E-003) atom: 1 CALCTMAT: IE= 1 ATOM: 1 energy: 1 (-0.673499000000000,7.959110633897150E-003) CALCTMAT: IE= 2 ATOM: 1 energy: 2 (-0.660547733333333,7.959110633897150E-003) CALCTMAT: IE= 3 ATOM: 1 energy: 3 (-0.647596466666667,7.959110633897150E-003) CALCTMAT: IE= 4 ATOM: 1 energy: 4 (-0.634645200000000,7.959110633897150E-003) CALCTMAT: IE= 5 ATOM: 1 energy: 5 (-0.621693933333333,7.959110633897150E-003) CALCTMAT: IE= 6 ATOM: 1 energy: 6 (-0.608742666666667,7.959110633897150E-003) CALCTMAT: IE= 7 ATOM: 1 energy: 7 (-0.595791400000000,7.959110633897150E-003) CALCTMAT: IE= 8 ATOM: 1 energy: 8 (-0.582840133333333,7.959110633897150E-003) CALCTMAT: IE= 9 ATOM: 1 energy: 9 (-0.569888866666667,7.959110633897150E-003) CALCTMAT: IE= 10 ATOM: 1 energy: 10 (-0.556937600000000,7.959110633897150E-003) CALCTMAT: IE= 11 ATOM: 1 energy: 11 (-0.543986333333333,7.959110633897150E-003) CALCTMAT: IE= 12 ATOM: 1 energy: 12 (-0.531035066666667,7.959110633897150E-003) CALCTMAT: IE= 13 ATOM: 1 energy: 13 (-0.518083800000000,7.959110633897150E-003) CALCTMAT: IE= 14 ATOM: 1 energy: 14 (-0.505132533333333,7.959110633897150E-003) CALCTMAT: IE= 15 ATOM: 1 energy: 15 (-0.492181266666667,7.959110633897150E-003) CALCTMAT: IE= 16 ATOM: 1 energy: 16 (-0.479230000000000,7.959110633897150E-003) CALCTMAT: IE= 17 ATOM: 1 energy: 17 (-0.466278733333333,7.959110633897150E-003) CALCTMAT: IE= 18 ATOM: 1 energy: 18 (-0.453327466666667,7.959110633897150E-003) CALCTMAT: IE= 19 ATOM: 1 energy: 19 (-0.440376200000000,7.959110633897150E-003) CALCTMAT: IE= 20 ATOM: 1 energy: 20 (-0.427424933333333,7.959110633897150E-003) CALCTMAT: IE= 21 ATOM: 1 energy: 21 (-0.414473666666667,7.959110633897150E-003) CALCTMAT: IE= 22 ATOM: 1 energy: 22 (-0.401522400000000,7.959110633897150E-003) CALCTMAT: IE= 23 ATOM: 1 energy: 23 (-0.388571133333333,7.959110633897150E-003) CALCTMAT: IE= 24 ATOM: 1 energy: 24 (-0.375619866666667,7.959110633897150E-003) CALCTMAT: IE= 25 ATOM: 1 energy: 25 (-0.362668600000000,7.959110633897150E-003) CALCTMAT: IE= 26 ATOM: 1 energy: 26 (-0.349717333333333,7.959110633897150E-003) CALCTMAT: IE= 27 ATOM: 1 energy: 27 (-0.336766066666667,7.959110633897150E-003) CALCTMAT: IE= 28 ATOM: 1 energy: 28 (-0.323814800000000,7.959110633897150E-003) CALCTMAT: IE= 29 ATOM: 1 energy: 29 (-0.310863533333333,7.959110633897150E-003) CALCTMAT: IE= 30 ATOM: 1 energy: 30 (-0.297912266666667,7.959110633897150E-003) CALCTMAT: IE= 31 ATOM: 1 energy: 31 (-0.284961000000000,7.959110633897150E-003) CALCTMAT: IE= 32 ATOM: 1 energy: 32 (-0.272009733333333,7.959110633897150E-003) CALCTMAT: IE= 33 ATOM: 1 energy: 33 (-0.259058466666667,7.959110633897150E-003) CALCTMAT: IE= 34 ATOM: 1 energy: 34 (-0.246107200000000,7.959110633897150E-003) CALCTMAT: IE= 35 ATOM: 1 energy: 35 (-0.233155933333333,7.959110633897150E-003) CALCTMAT: IE= 36 ATOM: 1 energy: 36 (-0.220204666666667,7.959110633897150E-003) CALCTMAT: IE= 37 ATOM: 1 energy: 37 (-0.207253400000000,7.959110633897150E-003) CALCTMAT: IE= 38 ATOM: 1 energy: 38 (-0.194302133333333,7.959110633897150E-003) CALCTMAT: IE= 39 ATOM: 1 energy: 39 (-0.181350866666667,7.959110633897150E-003) CALCTMAT: IE= 40 ATOM: 1 energy: 40 (-0.168399600000000,7.959110633897150E-003) CALCTMAT: IE= 41 ATOM: 1 energy: 41 (-0.155448333333333,7.959110633897150E-003) CALCTMAT: IE= 42 ATOM: 1 energy: 42 (-0.142497066666667,7.959110633897150E-003) CALCTMAT: IE= 43 ATOM: 1 energy: 43 (-0.129545800000000,7.959110633897150E-003) CALCTMAT: IE= 44 ATOM: 1 energy: 44 (-0.116594533333333,7.959110633897150E-003) CALCTMAT: IE= 45 ATOM: 1 energy: 45 (-0.103643266666667,7.959110633897150E-003) CALCTMAT: IE= 46 ATOM: 1 energy: 46 (-9.069199999999999E-002,7.959110633897150E-003) CALCTMAT: IE= 47 ATOM: 1 energy: 47 (-7.774073333333331E-002,7.959110633897150E-003) CALCTMAT: IE= 48 ATOM: 1 energy: 48 (-6.478946666666663E-002,7.959110633897150E-003) CALCTMAT: IE= 49 ATOM: 1 energy: 49 (-5.183820000000006E-002,7.959110633897150E-003) CALCTMAT: IE= 50 ATOM: 1 energy: 50 (-3.888693333333337E-002,7.959110633897150E-003) CALCTMAT: IE= 51 ATOM: 1 energy: 51 (-2.593566666666669E-002,7.959110633897150E-003) CALCTMAT: IE= 52 ATOM: 1 energy: 52 (-1.298440000000001E-002,7.959110633897150E-003) CALCTMAT: IE= 53 ATOM: 1 energy: 53 (-3.313333333332391E-005,7.959110633897150E-003) CALCTMAT: IE= 54 ATOM: 1 energy: 54 (1.291813333333336E-002,7.959110633897150E-003) CALCTMAT: IE= 55 ATOM: 1 energy: 55 (2.586940000000004E-002,7.959110633897150E-003) CALCTMAT: IE= 56 ATOM: 1 energy: 56 (3.882066666666661E-002,7.959110633897150E-003) CALCTMAT: IE= 57 ATOM: 1 energy: 57 (5.177193333333330E-002,7.959110633897150E-003) CALCTMAT: IE= 58 ATOM: 1 energy: 58 (6.472319999999998E-002,7.959110633897150E-003) CALCTMAT: IE= 59 ATOM: 1 energy: 59 (7.767446666666666E-002,7.959110633897150E-003) CALCTMAT: IE= 60 ATOM: 1 energy: 60 (9.062573333333335E-002,7.959110633897150E-003) CALCTMAT: IE= 61 ATOM: 1 energy: 61 (0.103577000000000,7.959110633897150E-003) atom: 2 CALCTMAT: IE= 1 ATOM: 2 energy: 1 (-0.673499000000000,7.959110633897150E-003) CALCTMAT: IE= 2 ATOM: 2 energy: 2 (-0.660547733333333,7.959110633897150E-003) CALCTMAT: IE= 3 ATOM: 2 energy: 3 (-0.647596466666667,7.959110633897150E-003) CALCTMAT: IE= 4 ATOM: 2 energy: 4 (-0.634645200000000,7.959110633897150E-003) CALCTMAT: IE= 5 ATOM: 2 energy: 5 (-0.621693933333333,7.959110633897150E-003) CALCTMAT: IE= 6 ATOM: 2 energy: 6 (-0.608742666666667,7.959110633897150E-003) CALCTMAT: IE= 7 ATOM: 2 energy: 7 (-0.595791400000000,7.959110633897150E-003) CALCTMAT: IE= 8 ATOM: 2 energy: 8 (-0.582840133333333,7.959110633897150E-003) CALCTMAT: IE= 9 ATOM: 2 energy: 9 (-0.569888866666667,7.959110633897150E-003) CALCTMAT: IE= 10 ATOM: 2 energy: 10 (-0.556937600000000,7.959110633897150E-003) CALCTMAT: IE= 11 ATOM: 2 energy: 11 (-0.543986333333333,7.959110633897150E-003) CALCTMAT: IE= 12 ATOM: 2 energy: 12 (-0.531035066666667,7.959110633897150E-003) CALCTMAT: IE= 13 ATOM: 2 energy: 13 (-0.518083800000000,7.959110633897150E-003) CALCTMAT: IE= 14 ATOM: 2 energy: 14 (-0.505132533333333,7.959110633897150E-003) CALCTMAT: IE= 15 ATOM: 2 energy: 15 (-0.492181266666667,7.959110633897150E-003) CALCTMAT: IE= 16 ATOM: 2 energy: 16 (-0.479230000000000,7.959110633897150E-003) CALCTMAT: IE= 17 ATOM: 2 energy: 17 (-0.466278733333333,7.959110633897150E-003) CALCTMAT: IE= 18 ATOM: 2 energy: 18 (-0.453327466666667,7.959110633897150E-003) CALCTMAT: IE= 19 ATOM: 2 energy: 19 (-0.440376200000000,7.959110633897150E-003) CALCTMAT: IE= 20 ATOM: 2 energy: 20 (-0.427424933333333,7.959110633897150E-003) CALCTMAT: IE= 21 ATOM: 2 energy: 21 (-0.414473666666667,7.959110633897150E-003) CALCTMAT: IE= 22 ATOM: 2 energy: 22 (-0.401522400000000,7.959110633897150E-003) CALCTMAT: IE= 23 ATOM: 2 energy: 23 (-0.388571133333333,7.959110633897150E-003) CALCTMAT: IE= 24 ATOM: 2 energy: 24 (-0.375619866666667,7.959110633897150E-003) CALCTMAT: IE= 25 ATOM: 2 energy: 25 (-0.362668600000000,7.959110633897150E-003) CALCTMAT: IE= 26 ATOM: 2 energy: 26 (-0.349717333333333,7.959110633897150E-003) CALCTMAT: IE= 27 ATOM: 2 energy: 27 (-0.336766066666667,7.959110633897150E-003) CALCTMAT: IE= 28 ATOM: 2 energy: 28 (-0.323814800000000,7.959110633897150E-003) CALCTMAT: IE= 29 ATOM: 2 energy: 29 (-0.310863533333333,7.959110633897150E-003) CALCTMAT: IE= 30 ATOM: 2 energy: 30 (-0.297912266666667,7.959110633897150E-003) CALCTMAT: IE= 31 ATOM: 2 energy: 31 (-0.284961000000000,7.959110633897150E-003) CALCTMAT: IE= 32 ATOM: 2 energy: 32 (-0.272009733333333,7.959110633897150E-003) CALCTMAT: IE= 33 ATOM: 2 energy: 33 (-0.259058466666667,7.959110633897150E-003) CALCTMAT: IE= 34 ATOM: 2 energy: 34 (-0.246107200000000,7.959110633897150E-003) CALCTMAT: IE= 35 ATOM: 2 energy: 35 (-0.233155933333333,7.959110633897150E-003) CALCTMAT: IE= 36 ATOM: 2 energy: 36 (-0.220204666666667,7.959110633897150E-003) CALCTMAT: IE= 37 ATOM: 2 energy: 37 (-0.207253400000000,7.959110633897150E-003) CALCTMAT: IE= 38 ATOM: 2 energy: 38 (-0.194302133333333,7.959110633897150E-003) CALCTMAT: IE= 39 ATOM: 2 energy: 39 (-0.181350866666667,7.959110633897150E-003) CALCTMAT: IE= 40 ATOM: 2 energy: 40 (-0.168399600000000,7.959110633897150E-003) CALCTMAT: IE= 41 ATOM: 2 energy: 41 (-0.155448333333333,7.959110633897150E-003) CALCTMAT: IE= 42 ATOM: 2 energy: 42 (-0.142497066666667,7.959110633897150E-003) CALCTMAT: IE= 43 ATOM: 2 energy: 43 (-0.129545800000000,7.959110633897150E-003) CALCTMAT: IE= 44 ATOM: 2 energy: 44 (-0.116594533333333,7.959110633897150E-003) CALCTMAT: IE= 45 ATOM: 2 energy: 45 (-0.103643266666667,7.959110633897150E-003) CALCTMAT: IE= 46 ATOM: 2 energy: 46 (-9.069199999999999E-002,7.959110633897150E-003) CALCTMAT: IE= 47 ATOM: 2 energy: 47 (-7.774073333333331E-002,7.959110633897150E-003) CALCTMAT: IE= 48 ATOM: 2 energy: 48 (-6.478946666666663E-002,7.959110633897150E-003) CALCTMAT: IE= 49 ATOM: 2 energy: 49 (-5.183820000000006E-002,7.959110633897150E-003) CALCTMAT: IE= 50 ATOM: 2 energy: 50 (-3.888693333333337E-002,7.959110633897150E-003) CALCTMAT: IE= 51 ATOM: 2 energy: 51 (-2.593566666666669E-002,7.959110633897150E-003) CALCTMAT: IE= 52 ATOM: 2 energy: 52 (-1.298440000000001E-002,7.959110633897150E-003) CALCTMAT: IE= 53 ATOM: 2 energy: 53 (-3.313333333332391E-005,7.959110633897150E-003) CALCTMAT: IE= 54 ATOM: 2 energy: 54 (1.291813333333336E-002,7.959110633897150E-003) CALCTMAT: IE= 55 ATOM: 2 energy: 55 (2.586940000000004E-002,7.959110633897150E-003) CALCTMAT: IE= 56 ATOM: 2 energy: 56 (3.882066666666661E-002,7.959110633897150E-003) CALCTMAT: IE= 57 ATOM: 2 energy: 57 (5.177193333333330E-002,7.959110633897150E-003) CALCTMAT: IE= 58 ATOM: 2 energy: 58 (6.472319999999998E-002,7.959110633897150E-003) CALCTMAT: IE= 59 ATOM: 2 energy: 59 (7.767446666666666E-002,7.959110633897150E-003) CALCTMAT: IE= 60 ATOM: 2 energy: 60 (9.062573333333335E-002,7.959110633897150E-003) CALCTMAT: IE= 61 ATOM: 2 energy: 61 (0.103577000000000,7.959110633897150E-003) atom: 2 CALCTMAT: IE= 1 ATOM: 2 energy: 1 (-0.673499000000000,7.959110633897150E-003) CALCTMAT: IE= 2 ATOM: 2 energy: 2 (-0.660547733333333,7.959110633897150E-003) CALCTMAT: IE= 3 ATOM: 2 energy: 3 (-0.647596466666667,7.959110633897150E-003) CALCTMAT: IE= 4 ATOM: 2 energy: 4 (-0.634645200000000,7.959110633897150E-003) CALCTMAT: IE= 5 ATOM: 2 energy: 5 (-0.621693933333333,7.959110633897150E-003) CALCTMAT: IE= 6 ATOM: 2 energy: 6 (-0.608742666666667,7.959110633897150E-003) CALCTMAT: IE= 7 ATOM: 2 energy: 7 (-0.595791400000000,7.959110633897150E-003) CALCTMAT: IE= 8 ATOM: 2 energy: 8 (-0.582840133333333,7.959110633897150E-003) CALCTMAT: IE= 9 ATOM: 2 energy: 9 (-0.569888866666667,7.959110633897150E-003) CALCTMAT: IE= 10 ATOM: 2 energy: 10 (-0.556937600000000,7.959110633897150E-003) CALCTMAT: IE= 11 ATOM: 2 energy: 11 (-0.543986333333333,7.959110633897150E-003) CALCTMAT: IE= 12 ATOM: 2 energy: 12 (-0.531035066666667,7.959110633897150E-003) CALCTMAT: IE= 13 ATOM: 2 energy: 13 (-0.518083800000000,7.959110633897150E-003) CALCTMAT: IE= 14 ATOM: 2 energy: 14 (-0.505132533333333,7.959110633897150E-003) CALCTMAT: IE= 15 ATOM: 2 energy: 15 (-0.492181266666667,7.959110633897150E-003) CALCTMAT: IE= 16 ATOM: 2 energy: 16 (-0.479230000000000,7.959110633897150E-003) CALCTMAT: IE= 17 ATOM: 2 energy: 17 (-0.466278733333333,7.959110633897150E-003) CALCTMAT: IE= 18 ATOM: 2 energy: 18 (-0.453327466666667,7.959110633897150E-003) CALCTMAT: IE= 19 ATOM: 2 energy: 19 (-0.440376200000000,7.959110633897150E-003) CALCTMAT: IE= 20 ATOM: 2 energy: 20 (-0.427424933333333,7.959110633897150E-003) CALCTMAT: IE= 21 ATOM: 2 energy: 21 (-0.414473666666667,7.959110633897150E-003) CALCTMAT: IE= 22 ATOM: 2 energy: 22 (-0.401522400000000,7.959110633897150E-003) CALCTMAT: IE= 23 ATOM: 2 energy: 23 (-0.388571133333333,7.959110633897150E-003) CALCTMAT: IE= 24 ATOM: 2 energy: 24 (-0.375619866666667,7.959110633897150E-003) CALCTMAT: IE= 25 ATOM: 2 energy: 25 (-0.362668600000000,7.959110633897150E-003) CALCTMAT: IE= 26 ATOM: 2 energy: 26 (-0.349717333333333,7.959110633897150E-003) CALCTMAT: IE= 27 ATOM: 2 energy: 27 (-0.336766066666667,7.959110633897150E-003) CALCTMAT: IE= 28 ATOM: 2 energy: 28 (-0.323814800000000,7.959110633897150E-003) CALCTMAT: IE= 29 ATOM: 2 energy: 29 (-0.310863533333333,7.959110633897150E-003) CALCTMAT: IE= 30 ATOM: 2 energy: 30 (-0.297912266666667,7.959110633897150E-003) CALCTMAT: IE= 31 ATOM: 2 energy: 31 (-0.284961000000000,7.959110633897150E-003) CALCTMAT: IE= 32 ATOM: 2 energy: 32 (-0.272009733333333,7.959110633897150E-003) CALCTMAT: IE= 33 ATOM: 2 energy: 33 (-0.259058466666667,7.959110633897150E-003) CALCTMAT: IE= 34 ATOM: 2 energy: 34 (-0.246107200000000,7.959110633897150E-003) CALCTMAT: IE= 35 ATOM: 2 energy: 35 (-0.233155933333333,7.959110633897150E-003) CALCTMAT: IE= 36 ATOM: 2 energy: 36 (-0.220204666666667,7.959110633897150E-003) CALCTMAT: IE= 37 ATOM: 2 energy: 37 (-0.207253400000000,7.959110633897150E-003) CALCTMAT: IE= 38 ATOM: 2 energy: 38 (-0.194302133333333,7.959110633897150E-003) CALCTMAT: IE= 39 ATOM: 2 energy: 39 (-0.181350866666667,7.959110633897150E-003) CALCTMAT: IE= 40 ATOM: 2 energy: 40 (-0.168399600000000,7.959110633897150E-003) CALCTMAT: IE= 41 ATOM: 2 energy: 41 (-0.155448333333333,7.959110633897150E-003) CALCTMAT: IE= 42 ATOM: 2 energy: 42 (-0.142497066666667,7.959110633897150E-003) CALCTMAT: IE= 43 ATOM: 2 energy: 43 (-0.129545800000000,7.959110633897150E-003) CALCTMAT: IE= 44 ATOM: 2 energy: 44 (-0.116594533333333,7.959110633897150E-003) CALCTMAT: IE= 45 ATOM: 2 energy: 45 (-0.103643266666667,7.959110633897150E-003) CALCTMAT: IE= 46 ATOM: 2 energy: 46 (-9.069199999999999E-002,7.959110633897150E-003) CALCTMAT: IE= 47 ATOM: 2 energy: 47 (-7.774073333333331E-002,7.959110633897150E-003) CALCTMAT: IE= 48 ATOM: 2 energy: 48 (-6.478946666666663E-002,7.959110633897150E-003) CALCTMAT: IE= 49 ATOM: 2 energy: 49 (-5.183820000000006E-002,7.959110633897150E-003) CALCTMAT: IE= 50 ATOM: 2 energy: 50 (-3.888693333333337E-002,7.959110633897150E-003) CALCTMAT: IE= 51 ATOM: 2 energy: 51 (-2.593566666666669E-002,7.959110633897150E-003) CALCTMAT: IE= 52 ATOM: 2 energy: 52 (-1.298440000000001E-002,7.959110633897150E-003) CALCTMAT: IE= 53 ATOM: 2 energy: 53 (-3.313333333332391E-005,7.959110633897150E-003) CALCTMAT: IE= 54 ATOM: 2 energy: 54 (1.291813333333336E-002,7.959110633897150E-003) CALCTMAT: IE= 55 ATOM: 2 energy: 55 (2.586940000000004E-002,7.959110633897150E-003) CALCTMAT: IE= 56 ATOM: 2 energy: 56 (3.882066666666661E-002,7.959110633897150E-003) CALCTMAT: IE= 57 ATOM: 2 energy: 57 (5.177193333333330E-002,7.959110633897150E-003) CALCTMAT: IE= 58 ATOM: 2 energy: 58 (6.472319999999998E-002,7.959110633897150E-003) CALCTMAT: IE= 59 ATOM: 2 energy: 59 (7.767446666666666E-002,7.959110633897150E-003) CALCTMAT: IE= 60 ATOM: 2 energy: 60 (9.062573333333335E-002,7.959110633897150E-003) CALCTMAT: IE= 61 ATOM: 2 energy: 61 (0.103577000000000,7.959110633897150E-003) atom: 3 CALCTMAT: IE= 1 ATOM: 3 energy: 1 (-0.673499000000000,7.959110633897150E-003) CALCTMAT: IE= 2 ATOM: 3 energy: 2 (-0.660547733333333,7.959110633897150E-003) CALCTMAT: IE= 3 ATOM: 3 energy: 3 (-0.647596466666667,7.959110633897150E-003) CALCTMAT: IE= 4 ATOM: 3 energy: 4 (-0.634645200000000,7.959110633897150E-003) CALCTMAT: IE= 5 ATOM: 3 energy: 5 (-0.621693933333333,7.959110633897150E-003) CALCTMAT: IE= 6 ATOM: 3 energy: 6 (-0.608742666666667,7.959110633897150E-003) CALCTMAT: IE= 7 ATOM: 3 energy: 7 (-0.595791400000000,7.959110633897150E-003) CALCTMAT: IE= 8 ATOM: 3 energy: 8 (-0.582840133333333,7.959110633897150E-003) CALCTMAT: IE= 9 ATOM: 3 energy: 9 (-0.569888866666667,7.959110633897150E-003) CALCTMAT: IE= 10 ATOM: 3 energy: 10 (-0.556937600000000,7.959110633897150E-003) CALCTMAT: IE= 11 ATOM: 3 energy: 11 (-0.543986333333333,7.959110633897150E-003) CALCTMAT: IE= 12 ATOM: 3 energy: 12 (-0.531035066666667,7.959110633897150E-003) CALCTMAT: IE= 13 ATOM: 3 energy: 13 (-0.518083800000000,7.959110633897150E-003) CALCTMAT: IE= 14 ATOM: 3 energy: 14 (-0.505132533333333,7.959110633897150E-003) CALCTMAT: IE= 15 ATOM: 3 energy: 15 (-0.492181266666667,7.959110633897150E-003) CALCTMAT: IE= 16 ATOM: 3 energy: 16 (-0.479230000000000,7.959110633897150E-003) CALCTMAT: IE= 17 ATOM: 3 energy: 17 (-0.466278733333333,7.959110633897150E-003) CALCTMAT: IE= 18 ATOM: 3 energy: 18 (-0.453327466666667,7.959110633897150E-003) CALCTMAT: IE= 19 ATOM: 3 energy: 19 (-0.440376200000000,7.959110633897150E-003) CALCTMAT: IE= 20 ATOM: 3 energy: 20 (-0.427424933333333,7.959110633897150E-003) CALCTMAT: IE= 21 ATOM: 3 energy: 21 (-0.414473666666667,7.959110633897150E-003) CALCTMAT: IE= 22 ATOM: 3 energy: 22 (-0.401522400000000,7.959110633897150E-003) CALCTMAT: IE= 23 ATOM: 3 energy: 23 (-0.388571133333333,7.959110633897150E-003) CALCTMAT: IE= 24 ATOM: 3 energy: 24 (-0.375619866666667,7.959110633897150E-003) CALCTMAT: IE= 25 ATOM: 3 energy: 25 (-0.362668600000000,7.959110633897150E-003) CALCTMAT: IE= 26 ATOM: 3 energy: 26 (-0.349717333333333,7.959110633897150E-003) CALCTMAT: IE= 27 ATOM: 3 energy: 27 (-0.336766066666667,7.959110633897150E-003) CALCTMAT: IE= 28 ATOM: 3 energy: 28 (-0.323814800000000,7.959110633897150E-003) CALCTMAT: IE= 29 ATOM: 3 energy: 29 (-0.310863533333333,7.959110633897150E-003) CALCTMAT: IE= 30 ATOM: 3 energy: 30 (-0.297912266666667,7.959110633897150E-003) CALCTMAT: IE= 31 ATOM: 3 energy: 31 (-0.284961000000000,7.959110633897150E-003) CALCTMAT: IE= 32 ATOM: 3 energy: 32 (-0.272009733333333,7.959110633897150E-003) CALCTMAT: IE= 33 ATOM: 3 energy: 33 (-0.259058466666667,7.959110633897150E-003) CALCTMAT: IE= 34 ATOM: 3 energy: 34 (-0.246107200000000,7.959110633897150E-003) CALCTMAT: IE= 35 ATOM: 3 energy: 35 (-0.233155933333333,7.959110633897150E-003) CALCTMAT: IE= 36 ATOM: 3 energy: 36 (-0.220204666666667,7.959110633897150E-003) CALCTMAT: IE= 37 ATOM: 3 energy: 37 (-0.207253400000000,7.959110633897150E-003) CALCTMAT: IE= 38 ATOM: 3 energy: 38 (-0.194302133333333,7.959110633897150E-003) CALCTMAT: IE= 39 ATOM: 3 energy: 39 (-0.181350866666667,7.959110633897150E-003) CALCTMAT: IE= 40 ATOM: 3 energy: 40 (-0.168399600000000,7.959110633897150E-003) CALCTMAT: IE= 41 ATOM: 3 energy: 41 (-0.155448333333333,7.959110633897150E-003) CALCTMAT: IE= 42 ATOM: 3 energy: 42 (-0.142497066666667,7.959110633897150E-003) CALCTMAT: IE= 43 ATOM: 3 energy: 43 (-0.129545800000000,7.959110633897150E-003) CALCTMAT: IE= 44 ATOM: 3 energy: 44 (-0.116594533333333,7.959110633897150E-003) CALCTMAT: IE= 45 ATOM: 3 energy: 45 (-0.103643266666667,7.959110633897150E-003) CALCTMAT: IE= 46 ATOM: 3 energy: 46 (-9.069199999999999E-002,7.959110633897150E-003) CALCTMAT: IE= 47 ATOM: 3 energy: 47 (-7.774073333333331E-002,7.959110633897150E-003) CALCTMAT: IE= 48 ATOM: 3 energy: 48 (-6.478946666666663E-002,7.959110633897150E-003) CALCTMAT: IE= 49 ATOM: 3 energy: 49 (-5.183820000000006E-002,7.959110633897150E-003) CALCTMAT: IE= 50 ATOM: 3 energy: 50 (-3.888693333333337E-002,7.959110633897150E-003) CALCTMAT: IE= 51 ATOM: 3 energy: 51 (-2.593566666666669E-002,7.959110633897150E-003) CALCTMAT: IE= 52 ATOM: 3 energy: 52 (-1.298440000000001E-002,7.959110633897150E-003) CALCTMAT: IE= 53 ATOM: 3 energy: 53 (-3.313333333332391E-005,7.959110633897150E-003) CALCTMAT: IE= 54 ATOM: 3 energy: 54 (1.291813333333336E-002,7.959110633897150E-003) CALCTMAT: IE= 55 ATOM: 3 energy: 55 (2.586940000000004E-002,7.959110633897150E-003) CALCTMAT: IE= 56 ATOM: 3 energy: 56 (3.882066666666661E-002,7.959110633897150E-003) CALCTMAT: IE= 57 ATOM: 3 energy: 57 (5.177193333333330E-002,7.959110633897150E-003) CALCTMAT: IE= 58 ATOM: 3 energy: 58 (6.472319999999998E-002,7.959110633897150E-003) CALCTMAT: IE= 59 ATOM: 3 energy: 59 (7.767446666666666E-002,7.959110633897150E-003) CALCTMAT: IE= 60 ATOM: 3 energy: 60 (9.062573333333335E-002,7.959110633897150E-003) CALCTMAT: IE= 61 ATOM: 3 energy: 61 (0.103577000000000,7.959110633897150E-003) atom: 3 CALCTMAT: IE= 1 ATOM: 3 energy: 1 (-0.673499000000000,7.959110633897150E-003) CALCTMAT: IE= 2 ATOM: 3 energy: 2 (-0.660547733333333,7.959110633897150E-003) CALCTMAT: IE= 3 ATOM: 3 energy: 3 (-0.647596466666667,7.959110633897150E-003) CALCTMAT: IE= 4 ATOM: 3 energy: 4 (-0.634645200000000,7.959110633897150E-003) CALCTMAT: IE= 5 ATOM: 3 energy: 5 (-0.621693933333333,7.959110633897150E-003) CALCTMAT: IE= 6 ATOM: 3 energy: 6 (-0.608742666666667,7.959110633897150E-003) CALCTMAT: IE= 7 ATOM: 3 energy: 7 (-0.595791400000000,7.959110633897150E-003) CALCTMAT: IE= 8 ATOM: 3 energy: 8 (-0.582840133333333,7.959110633897150E-003) CALCTMAT: IE= 9 ATOM: 3 energy: 9 (-0.569888866666667,7.959110633897150E-003) CALCTMAT: IE= 10 ATOM: 3 energy: 10 (-0.556937600000000,7.959110633897150E-003) CALCTMAT: IE= 11 ATOM: 3 energy: 11 (-0.543986333333333,7.959110633897150E-003) CALCTMAT: IE= 12 ATOM: 3 energy: 12 (-0.531035066666667,7.959110633897150E-003) CALCTMAT: IE= 13 ATOM: 3 energy: 13 (-0.518083800000000,7.959110633897150E-003) CALCTMAT: IE= 14 ATOM: 3 energy: 14 (-0.505132533333333,7.959110633897150E-003) CALCTMAT: IE= 15 ATOM: 3 energy: 15 (-0.492181266666667,7.959110633897150E-003) CALCTMAT: IE= 16 ATOM: 3 energy: 16 (-0.479230000000000,7.959110633897150E-003) CALCTMAT: IE= 17 ATOM: 3 energy: 17 (-0.466278733333333,7.959110633897150E-003) CALCTMAT: IE= 18 ATOM: 3 energy: 18 (-0.453327466666667,7.959110633897150E-003) CALCTMAT: IE= 19 ATOM: 3 energy: 19 (-0.440376200000000,7.959110633897150E-003) CALCTMAT: IE= 20 ATOM: 3 energy: 20 (-0.427424933333333,7.959110633897150E-003) CALCTMAT: IE= 21 ATOM: 3 energy: 21 (-0.414473666666667,7.959110633897150E-003) CALCTMAT: IE= 22 ATOM: 3 energy: 22 (-0.401522400000000,7.959110633897150E-003) CALCTMAT: IE= 23 ATOM: 3 energy: 23 (-0.388571133333333,7.959110633897150E-003) CALCTMAT: IE= 24 ATOM: 3 energy: 24 (-0.375619866666667,7.959110633897150E-003) CALCTMAT: IE= 25 ATOM: 3 energy: 25 (-0.362668600000000,7.959110633897150E-003) CALCTMAT: IE= 26 ATOM: 3 energy: 26 (-0.349717333333333,7.959110633897150E-003) CALCTMAT: IE= 27 ATOM: 3 energy: 27 (-0.336766066666667,7.959110633897150E-003) CALCTMAT: IE= 28 ATOM: 3 energy: 28 (-0.323814800000000,7.959110633897150E-003) CALCTMAT: IE= 29 ATOM: 3 energy: 29 (-0.310863533333333,7.959110633897150E-003) CALCTMAT: IE= 30 ATOM: 3 energy: 30 (-0.297912266666667,7.959110633897150E-003) CALCTMAT: IE= 31 ATOM: 3 energy: 31 (-0.284961000000000,7.959110633897150E-003) CALCTMAT: IE= 32 ATOM: 3 energy: 32 (-0.272009733333333,7.959110633897150E-003) CALCTMAT: IE= 33 ATOM: 3 energy: 33 (-0.259058466666667,7.959110633897150E-003) CALCTMAT: IE= 34 ATOM: 3 energy: 34 (-0.246107200000000,7.959110633897150E-003) CALCTMAT: IE= 35 ATOM: 3 energy: 35 (-0.233155933333333,7.959110633897150E-003) CALCTMAT: IE= 36 ATOM: 3 energy: 36 (-0.220204666666667,7.959110633897150E-003) CALCTMAT: IE= 37 ATOM: 3 energy: 37 (-0.207253400000000,7.959110633897150E-003) CALCTMAT: IE= 38 ATOM: 3 energy: 38 (-0.194302133333333,7.959110633897150E-003) CALCTMAT: IE= 39 ATOM: 3 energy: 39 (-0.181350866666667,7.959110633897150E-003) CALCTMAT: IE= 40 ATOM: 3 energy: 40 (-0.168399600000000,7.959110633897150E-003) CALCTMAT: IE= 41 ATOM: 3 energy: 41 (-0.155448333333333,7.959110633897150E-003) CALCTMAT: IE= 42 ATOM: 3 energy: 42 (-0.142497066666667,7.959110633897150E-003) CALCTMAT: IE= 43 ATOM: 3 energy: 43 (-0.129545800000000,7.959110633897150E-003) CALCTMAT: IE= 44 ATOM: 3 energy: 44 (-0.116594533333333,7.959110633897150E-003) CALCTMAT: IE= 45 ATOM: 3 energy: 45 (-0.103643266666667,7.959110633897150E-003) CALCTMAT: IE= 46 ATOM: 3 energy: 46 (-9.069199999999999E-002,7.959110633897150E-003) CALCTMAT: IE= 47 ATOM: 3 energy: 47 (-7.774073333333331E-002,7.959110633897150E-003) CALCTMAT: IE= 48 ATOM: 3 energy: 48 (-6.478946666666663E-002,7.959110633897150E-003) CALCTMAT: IE= 49 ATOM: 3 energy: 49 (-5.183820000000006E-002,7.959110633897150E-003) CALCTMAT: IE= 50 ATOM: 3 energy: 50 (-3.888693333333337E-002,7.959110633897150E-003) CALCTMAT: IE= 51 ATOM: 3 energy: 51 (-2.593566666666669E-002,7.959110633897150E-003) CALCTMAT: IE= 52 ATOM: 3 energy: 52 (-1.298440000000001E-002,7.959110633897150E-003) CALCTMAT: IE= 53 ATOM: 3 energy: 53 (-3.313333333332391E-005,7.959110633897150E-003) CALCTMAT: IE= 54 ATOM: 3 energy: 54 (1.291813333333336E-002,7.959110633897150E-003) CALCTMAT: IE= 55 ATOM: 3 energy: 55 (2.586940000000004E-002,7.959110633897150E-003) CALCTMAT: IE= 56 ATOM: 3 energy: 56 (3.882066666666661E-002,7.959110633897150E-003) CALCTMAT: IE= 57 ATOM: 3 energy: 57 (5.177193333333330E-002,7.959110633897150E-003) CALCTMAT: IE= 58 ATOM: 3 energy: 58 (6.472319999999998E-002,7.959110633897150E-003) CALCTMAT: IE= 59 ATOM: 3 energy: 59 (7.767446666666666E-002,7.959110633897150E-003) CALCTMAT: IE= 60 ATOM: 3 energy: 60 (9.062573333333335E-002,7.959110633897150E-003) CALCTMAT: IE= 61 ATOM: 3 energy: 61 (0.103577000000000,7.959110633897150E-003) atom: 4 CALCTMAT: IE= 1 ATOM: 4 energy: 1 (-0.673499000000000,7.959110633897150E-003) CALCTMAT: IE= 2 ATOM: 4 energy: 2 (-0.660547733333333,7.959110633897150E-003) CALCTMAT: IE= 3 ATOM: 4 energy: 3 (-0.647596466666667,7.959110633897150E-003) CALCTMAT: IE= 4 ATOM: 4 energy: 4 (-0.634645200000000,7.959110633897150E-003) CALCTMAT: IE= 5 ATOM: 4 energy: 5 (-0.621693933333333,7.959110633897150E-003) CALCTMAT: IE= 6 ATOM: 4 energy: 6 (-0.608742666666667,7.959110633897150E-003) CALCTMAT: IE= 7 ATOM: 4 energy: 7 (-0.595791400000000,7.959110633897150E-003) CALCTMAT: IE= 8 ATOM: 4 energy: 8 (-0.582840133333333,7.959110633897150E-003) CALCTMAT: IE= 9 ATOM: 4 energy: 9 (-0.569888866666667,7.959110633897150E-003) CALCTMAT: IE= 10 ATOM: 4 energy: 10 (-0.556937600000000,7.959110633897150E-003) CALCTMAT: IE= 11 ATOM: 4 energy: 11 (-0.543986333333333,7.959110633897150E-003) CALCTMAT: IE= 12 ATOM: 4 energy: 12 (-0.531035066666667,7.959110633897150E-003) CALCTMAT: IE= 13 ATOM: 4 energy: 13 (-0.518083800000000,7.959110633897150E-003) CALCTMAT: IE= 14 ATOM: 4 energy: 14 (-0.505132533333333,7.959110633897150E-003) CALCTMAT: IE= 15 ATOM: 4 energy: 15 (-0.492181266666667,7.959110633897150E-003) CALCTMAT: IE= 16 ATOM: 4 energy: 16 (-0.479230000000000,7.959110633897150E-003) CALCTMAT: IE= 17 ATOM: 4 energy: 17 (-0.466278733333333,7.959110633897150E-003) CALCTMAT: IE= 18 ATOM: 4 energy: 18 (-0.453327466666667,7.959110633897150E-003) CALCTMAT: IE= 19 ATOM: 4 energy: 19 (-0.440376200000000,7.959110633897150E-003) CALCTMAT: IE= 20 ATOM: 4 energy: 20 (-0.427424933333333,7.959110633897150E-003) CALCTMAT: IE= 21 ATOM: 4 energy: 21 (-0.414473666666667,7.959110633897150E-003) CALCTMAT: IE= 22 ATOM: 4 energy: 22 (-0.401522400000000,7.959110633897150E-003) CALCTMAT: IE= 23 ATOM: 4 energy: 23 (-0.388571133333333,7.959110633897150E-003) CALCTMAT: IE= 24 ATOM: 4 energy: 24 (-0.375619866666667,7.959110633897150E-003) CALCTMAT: IE= 25 ATOM: 4 energy: 25 (-0.362668600000000,7.959110633897150E-003) CALCTMAT: IE= 26 ATOM: 4 energy: 26 (-0.349717333333333,7.959110633897150E-003) CALCTMAT: IE= 27 ATOM: 4 energy: 27 (-0.336766066666667,7.959110633897150E-003) CALCTMAT: IE= 28 ATOM: 4 energy: 28 (-0.323814800000000,7.959110633897150E-003) CALCTMAT: IE= 29 ATOM: 4 energy: 29 (-0.310863533333333,7.959110633897150E-003) CALCTMAT: IE= 30 ATOM: 4 energy: 30 (-0.297912266666667,7.959110633897150E-003) CALCTMAT: IE= 31 ATOM: 4 energy: 31 (-0.284961000000000,7.959110633897150E-003) CALCTMAT: IE= 32 ATOM: 4 energy: 32 (-0.272009733333333,7.959110633897150E-003) CALCTMAT: IE= 33 ATOM: 4 energy: 33 (-0.259058466666667,7.959110633897150E-003) CALCTMAT: IE= 34 ATOM: 4 energy: 34 (-0.246107200000000,7.959110633897150E-003) CALCTMAT: IE= 35 ATOM: 4 energy: 35 (-0.233155933333333,7.959110633897150E-003) CALCTMAT: IE= 36 ATOM: 4 energy: 36 (-0.220204666666667,7.959110633897150E-003) CALCTMAT: IE= 37 ATOM: 4 energy: 37 (-0.207253400000000,7.959110633897150E-003) CALCTMAT: IE= 38 ATOM: 4 energy: 38 (-0.194302133333333,7.959110633897150E-003) CALCTMAT: IE= 39 ATOM: 4 energy: 39 (-0.181350866666667,7.959110633897150E-003) CALCTMAT: IE= 40 ATOM: 4 energy: 40 (-0.168399600000000,7.959110633897150E-003) CALCTMAT: IE= 41 ATOM: 4 energy: 41 (-0.155448333333333,7.959110633897150E-003) CALCTMAT: IE= 42 ATOM: 4 energy: 42 (-0.142497066666667,7.959110633897150E-003) CALCTMAT: IE= 43 ATOM: 4 energy: 43 (-0.129545800000000,7.959110633897150E-003) CALCTMAT: IE= 44 ATOM: 4 energy: 44 (-0.116594533333333,7.959110633897150E-003) CALCTMAT: IE= 45 ATOM: 4 energy: 45 (-0.103643266666667,7.959110633897150E-003) CALCTMAT: IE= 46 ATOM: 4 energy: 46 (-9.069199999999999E-002,7.959110633897150E-003) CALCTMAT: IE= 47 ATOM: 4 energy: 47 (-7.774073333333331E-002,7.959110633897150E-003) CALCTMAT: IE= 48 ATOM: 4 energy: 48 (-6.478946666666663E-002,7.959110633897150E-003) CALCTMAT: IE= 49 ATOM: 4 energy: 49 (-5.183820000000006E-002,7.959110633897150E-003) CALCTMAT: IE= 50 ATOM: 4 energy: 50 (-3.888693333333337E-002,7.959110633897150E-003) CALCTMAT: IE= 51 ATOM: 4 energy: 51 (-2.593566666666669E-002,7.959110633897150E-003) CALCTMAT: IE= 52 ATOM: 4 energy: 52 (-1.298440000000001E-002,7.959110633897150E-003) CALCTMAT: IE= 53 ATOM: 4 energy: 53 (-3.313333333332391E-005,7.959110633897150E-003) CALCTMAT: IE= 54 ATOM: 4 energy: 54 (1.291813333333336E-002,7.959110633897150E-003) CALCTMAT: IE= 55 ATOM: 4 energy: 55 (2.586940000000004E-002,7.959110633897150E-003) CALCTMAT: IE= 56 ATOM: 4 energy: 56 (3.882066666666661E-002,7.959110633897150E-003) CALCTMAT: IE= 57 ATOM: 4 energy: 57 (5.177193333333330E-002,7.959110633897150E-003) CALCTMAT: IE= 58 ATOM: 4 energy: 58 (6.472319999999998E-002,7.959110633897150E-003) CALCTMAT: IE= 59 ATOM: 4 energy: 59 (7.767446666666666E-002,7.959110633897150E-003) CALCTMAT: IE= 60 ATOM: 4 energy: 60 (9.062573333333335E-002,7.959110633897150E-003) CALCTMAT: IE= 61 ATOM: 4 energy: 61 (0.103577000000000,7.959110633897150E-003) atom: 4 CALCTMAT: IE= 1 ATOM: 4 energy: 1 (-0.673499000000000,7.959110633897150E-003) CALCTMAT: IE= 2 ATOM: 4 energy: 2 (-0.660547733333333,7.959110633897150E-003) CALCTMAT: IE= 3 ATOM: 4 energy: 3 (-0.647596466666667,7.959110633897150E-003) CALCTMAT: IE= 4 ATOM: 4 energy: 4 (-0.634645200000000,7.959110633897150E-003) CALCTMAT: IE= 5 ATOM: 4 energy: 5 (-0.621693933333333,7.959110633897150E-003) CALCTMAT: IE= 6 ATOM: 4 energy: 6 (-0.608742666666667,7.959110633897150E-003) CALCTMAT: IE= 7 ATOM: 4 energy: 7 (-0.595791400000000,7.959110633897150E-003) CALCTMAT: IE= 8 ATOM: 4 energy: 8 (-0.582840133333333,7.959110633897150E-003) CALCTMAT: IE= 9 ATOM: 4 energy: 9 (-0.569888866666667,7.959110633897150E-003) CALCTMAT: IE= 10 ATOM: 4 energy: 10 (-0.556937600000000,7.959110633897150E-003) CALCTMAT: IE= 11 ATOM: 4 energy: 11 (-0.543986333333333,7.959110633897150E-003) CALCTMAT: IE= 12 ATOM: 4 energy: 12 (-0.531035066666667,7.959110633897150E-003) CALCTMAT: IE= 13 ATOM: 4 energy: 13 (-0.518083800000000,7.959110633897150E-003) CALCTMAT: IE= 14 ATOM: 4 energy: 14 (-0.505132533333333,7.959110633897150E-003) CALCTMAT: IE= 15 ATOM: 4 energy: 15 (-0.492181266666667,7.959110633897150E-003) CALCTMAT: IE= 16 ATOM: 4 energy: 16 (-0.479230000000000,7.959110633897150E-003) CALCTMAT: IE= 17 ATOM: 4 energy: 17 (-0.466278733333333,7.959110633897150E-003) CALCTMAT: IE= 18 ATOM: 4 energy: 18 (-0.453327466666667,7.959110633897150E-003) CALCTMAT: IE= 19 ATOM: 4 energy: 19 (-0.440376200000000,7.959110633897150E-003) CALCTMAT: IE= 20 ATOM: 4 energy: 20 (-0.427424933333333,7.959110633897150E-003) CALCTMAT: IE= 21 ATOM: 4 energy: 21 (-0.414473666666667,7.959110633897150E-003) CALCTMAT: IE= 22 ATOM: 4 energy: 22 (-0.401522400000000,7.959110633897150E-003) CALCTMAT: IE= 23 ATOM: 4 energy: 23 (-0.388571133333333,7.959110633897150E-003) CALCTMAT: IE= 24 ATOM: 4 energy: 24 (-0.375619866666667,7.959110633897150E-003) CALCTMAT: IE= 25 ATOM: 4 energy: 25 (-0.362668600000000,7.959110633897150E-003) CALCTMAT: IE= 26 ATOM: 4 energy: 26 (-0.349717333333333,7.959110633897150E-003) CALCTMAT: IE= 27 ATOM: 4 energy: 27 (-0.336766066666667,7.959110633897150E-003) CALCTMAT: IE= 28 ATOM: 4 energy: 28 (-0.323814800000000,7.959110633897150E-003) CALCTMAT: IE= 29 ATOM: 4 energy: 29 (-0.310863533333333,7.959110633897150E-003) CALCTMAT: IE= 30 ATOM: 4 energy: 30 (-0.297912266666667,7.959110633897150E-003) CALCTMAT: IE= 31 ATOM: 4 energy: 31 (-0.284961000000000,7.959110633897150E-003) CALCTMAT: IE= 32 ATOM: 4 energy: 32 (-0.272009733333333,7.959110633897150E-003) CALCTMAT: IE= 33 ATOM: 4 energy: 33 (-0.259058466666667,7.959110633897150E-003) CALCTMAT: IE= 34 ATOM: 4 energy: 34 (-0.246107200000000,7.959110633897150E-003) CALCTMAT: IE= 35 ATOM: 4 energy: 35 (-0.233155933333333,7.959110633897150E-003) CALCTMAT: IE= 36 ATOM: 4 energy: 36 (-0.220204666666667,7.959110633897150E-003) CALCTMAT: IE= 37 ATOM: 4 energy: 37 (-0.207253400000000,7.959110633897150E-003) CALCTMAT: IE= 38 ATOM: 4 energy: 38 (-0.194302133333333,7.959110633897150E-003) CALCTMAT: IE= 39 ATOM: 4 energy: 39 (-0.181350866666667,7.959110633897150E-003) CALCTMAT: IE= 40 ATOM: 4 energy: 40 (-0.168399600000000,7.959110633897150E-003) CALCTMAT: IE= 41 ATOM: 4 energy: 41 (-0.155448333333333,7.959110633897150E-003) CALCTMAT: IE= 42 ATOM: 4 energy: 42 (-0.142497066666667,7.959110633897150E-003) CALCTMAT: IE= 43 ATOM: 4 energy: 43 (-0.129545800000000,7.959110633897150E-003) CALCTMAT: IE= 44 ATOM: 4 energy: 44 (-0.116594533333333,7.959110633897150E-003) CALCTMAT: IE= 45 ATOM: 4 energy: 45 (-0.103643266666667,7.959110633897150E-003) CALCTMAT: IE= 46 ATOM: 4 energy: 46 (-9.069199999999999E-002,7.959110633897150E-003) CALCTMAT: IE= 47 ATOM: 4 energy: 47 (-7.774073333333331E-002,7.959110633897150E-003) CALCTMAT: IE= 48 ATOM: 4 energy: 48 (-6.478946666666663E-002,7.959110633897150E-003) CALCTMAT: IE= 49 ATOM: 4 energy: 49 (-5.183820000000006E-002,7.959110633897150E-003) CALCTMAT: IE= 50 ATOM: 4 energy: 50 (-3.888693333333337E-002,7.959110633897150E-003) CALCTMAT: IE= 51 ATOM: 4 energy: 51 (-2.593566666666669E-002,7.959110633897150E-003) CALCTMAT: IE= 52 ATOM: 4 energy: 52 (-1.298440000000001E-002,7.959110633897150E-003) CALCTMAT: IE= 53 ATOM: 4 energy: 53 (-3.313333333332391E-005,7.959110633897150E-003) CALCTMAT: IE= 54 ATOM: 4 energy: 54 (1.291813333333336E-002,7.959110633897150E-003) CALCTMAT: IE= 55 ATOM: 4 energy: 55 (2.586940000000004E-002,7.959110633897150E-003) CALCTMAT: IE= 56 ATOM: 4 energy: 56 (3.882066666666661E-002,7.959110633897150E-003) CALCTMAT: IE= 57 ATOM: 4 energy: 57 (5.177193333333330E-002,7.959110633897150E-003) CALCTMAT: IE= 58 ATOM: 4 energy: 58 (6.472319999999998E-002,7.959110633897150E-003) CALCTMAT: IE= 59 ATOM: 4 energy: 59 (7.767446666666666E-002,7.959110633897150E-003) CALCTMAT: IE= 60 ATOM: 4 energy: 60 (9.062573333333335E-002,7.959110633897150E-003) CALCTMAT: IE= 61 ATOM: 4 energy: 61 (0.103577000000000,7.959110633897150E-003) TBREF: GREF for energy: 1 -0.67349900 0.00795911 TBREF: GREF for energy: 2 -0.66054773 0.00795911 TBREF: GREF for energy: 3 -0.64759647 0.00795911 TBREF: GREF for energy: 4 -0.63464520 0.00795911 TBREF: GREF for energy: 5 -0.62169393 0.00795911 TBREF: GREF for energy: 6 -0.60874267 0.00795911 TBREF: GREF for energy: 7 -0.59579140 0.00795911 TBREF: GREF for energy: 8 -0.58284013 0.00795911 TBREF: GREF for energy: 9 -0.56988887 0.00795911 TBREF: GREF for energy: 10 -0.55693760 0.00795911 TBREF: GREF for energy: 11 -0.54398633 0.00795911 TBREF: GREF for energy: 12 -0.53103507 0.00795911 TBREF: GREF for energy: 13 -0.51808380 0.00795911 TBREF: GREF for energy: 14 -0.50513253 0.00795911 TBREF: GREF for energy: 15 -0.49218127 0.00795911 TBREF: GREF for energy: 16 -0.47923000 0.00795911 TBREF: GREF for energy: 17 -0.46627873 0.00795911 TBREF: GREF for energy: 18 -0.45332747 0.00795911 TBREF: GREF for energy: 19 -0.44037620 0.00795911 TBREF: GREF for energy: 20 -0.42742493 0.00795911 TBREF: GREF for energy: 21 -0.41447367 0.00795911 TBREF: GREF for energy: 22 -0.40152240 0.00795911 TBREF: GREF for energy: 23 -0.38857113 0.00795911 TBREF: GREF for energy: 24 -0.37561987 0.00795911 TBREF: GREF for energy: 25 -0.36266860 0.00795911 TBREF: GREF for energy: 26 -0.34971733 0.00795911 TBREF: GREF for energy: 27 -0.33676607 0.00795911 TBREF: GREF for energy: 28 -0.32381480 0.00795911 TBREF: GREF for energy: 29 -0.31086353 0.00795911 TBREF: GREF for energy: 30 -0.29791227 0.00795911 TBREF: GREF for energy: 31 -0.28496100 0.00795911 TBREF: GREF for energy: 32 -0.27200973 0.00795911 TBREF: GREF for energy: 33 -0.25905847 0.00795911 TBREF: GREF for energy: 34 -0.24610720 0.00795911 TBREF: GREF for energy: 35 -0.23315593 0.00795911 TBREF: GREF for energy: 36 -0.22020467 0.00795911 TBREF: GREF for energy: 37 -0.20725340 0.00795911 TBREF: GREF for energy: 38 -0.19430213 0.00795911 TBREF: GREF for energy: 39 -0.18135087 0.00795911 TBREF: GREF for energy: 40 -0.16839960 0.00795911 TBREF: GREF for energy: 41 -0.15544833 0.00795911 TBREF: GREF for energy: 42 -0.14249707 0.00795911 TBREF: GREF for energy: 43 -0.12954580 0.00795911 TBREF: GREF for energy: 44 -0.11659453 0.00795911 TBREF: GREF for energy: 45 -0.10364327 0.00795911 TBREF: GREF for energy: 46 -0.09069200 0.00795911 TBREF: GREF for energy: 47 -0.07774073 0.00795911 TBREF: GREF for energy: 48 -0.06478947 0.00795911 TBREF: GREF for energy: 49 -0.05183820 0.00795911 TBREF: GREF for energy: 50 -0.03888693 0.00795911 TBREF: GREF for energy: 51 -0.02593567 0.00795911 TBREF: GREF for energy: 52 -0.01298440 0.00795911 TBREF: GREF for energy: 53 -0.00003313 0.00795911 TBREF: GREF for energy: 54 0.01291813 0.00795911 TBREF: GREF for energy: 55 0.02586940 0.00795911 TBREF: GREF for energy: 56 0.03882067 0.00795911 TBREF: GREF for energy: 57 0.05177193 0.00795911 TBREF: GREF for energy: 58 0.06472320 0.00795911 TBREF: GREF for energy: 59 0.07767447 0.00795911 TBREF: GREF for energy: 60 0.09062573 0.00795911 TBREF: GREF for energy: 61 0.10357700 0.00795911 =============================================================================== < KKR1a finished > =============================================================================== =============================================================================== Inversion algorithm used : FULL MATRIX =============================================================================== ************ IE = 1 ENERGY = -0.673499 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 2 ENERGY = -0.660548 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 3 ENERGY = -0.647596 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 4 ENERGY = -0.634645 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 5 ENERGY = -0.621694 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 6 ENERGY = -0.608743 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 7 ENERGY = -0.595791 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 8 ENERGY = -0.582840 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 9 ENERGY = -0.569889 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 10 ENERGY = -0.556938 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 11 ENERGY = -0.543986 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 12 ENERGY = -0.531035 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 13 ENERGY = -0.518084 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 14 ENERGY = -0.505133 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 15 ENERGY = -0.492181 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 16 ENERGY = -0.479230 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 17 ENERGY = -0.466279 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 18 ENERGY = -0.453327 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 19 ENERGY = -0.440376 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 20 ENERGY = -0.427425 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 21 ENERGY = -0.414474 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 22 ENERGY = -0.401522 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 23 ENERGY = -0.388571 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 24 ENERGY = -0.375620 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 25 ENERGY = -0.362669 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 26 ENERGY = -0.349717 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 27 ENERGY = -0.336766 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 28 ENERGY = -0.323815 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 29 ENERGY = -0.310864 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 30 ENERGY = -0.297912 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 31 ENERGY = -0.284961 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 32 ENERGY = -0.272010 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 33 ENERGY = -0.259058 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 34 ENERGY = -0.246107 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 35 ENERGY = -0.233156 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 36 ENERGY = -0.220205 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 37 ENERGY = -0.207253 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 38 ENERGY = -0.194302 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 39 ENERGY = -0.181351 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 40 ENERGY = -0.168400 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 41 ENERGY = -0.155448 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 42 ENERGY = -0.142497 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 43 ENERGY = -0.129546 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 44 ENERGY = -0.116595 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 45 ENERGY = -0.103643 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 46 ENERGY = -0.090692 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 47 ENERGY = -0.077741 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 48 ENERGY = -0.064789 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 49 ENERGY = -0.051838 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 50 ENERGY = -0.038887 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 51 ENERGY = -0.025936 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 52 ENERGY = -0.012984 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 53 ENERGY = -0.000033 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 54 ENERGY = 0.012918 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 55 ENERGY = 0.025869 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 56 ENERGY = 0.038821 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 57 ENERGY = 0.051772 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 58 ENERGY = 0.064723 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 59 ENERGY = 0.077674 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 60 ENERGY = 0.090626 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 61 ENERGY = 0.103577 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 1 ENERGY = -0.673499 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 2 ENERGY = -0.660548 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 3 ENERGY = -0.647596 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 4 ENERGY = -0.634645 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 5 ENERGY = -0.621694 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 6 ENERGY = -0.608743 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 7 ENERGY = -0.595791 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 8 ENERGY = -0.582840 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 9 ENERGY = -0.569889 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 10 ENERGY = -0.556938 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 11 ENERGY = -0.543986 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 12 ENERGY = -0.531035 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 13 ENERGY = -0.518084 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 14 ENERGY = -0.505133 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 15 ENERGY = -0.492181 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 16 ENERGY = -0.479230 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 17 ENERGY = -0.466279 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 18 ENERGY = -0.453327 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 19 ENERGY = -0.440376 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 20 ENERGY = -0.427425 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 21 ENERGY = -0.414474 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 22 ENERGY = -0.401522 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 23 ENERGY = -0.388571 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 24 ENERGY = -0.375620 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 25 ENERGY = -0.362669 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 26 ENERGY = -0.349717 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 27 ENERGY = -0.336766 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 28 ENERGY = -0.323815 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 29 ENERGY = -0.310864 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 30 ENERGY = -0.297912 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 31 ENERGY = -0.284961 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 32 ENERGY = -0.272010 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 33 ENERGY = -0.259058 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 34 ENERGY = -0.246107 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 35 ENERGY = -0.233156 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 36 ENERGY = -0.220205 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 37 ENERGY = -0.207253 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 38 ENERGY = -0.194302 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 39 ENERGY = -0.181351 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 40 ENERGY = -0.168400 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 41 ENERGY = -0.155448 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 42 ENERGY = -0.142497 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 43 ENERGY = -0.129546 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 44 ENERGY = -0.116595 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 45 ENERGY = -0.103643 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 46 ENERGY = -0.090692 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 47 ENERGY = -0.077741 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 48 ENERGY = -0.064789 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 49 ENERGY = -0.051838 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 50 ENERGY = -0.038887 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 51 ENERGY = -0.025936 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 52 ENERGY = -0.012984 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 53 ENERGY = -0.000033 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 54 ENERGY = 0.012918 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 55 ENERGY = 0.025869 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 56 ENERGY = 0.038821 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 57 ENERGY = 0.051772 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 58 ENERGY = 0.064723 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 59 ENERGY = 0.077674 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 60 ENERGY = 0.090626 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| ************ IE = 61 ENERGY = 0.103577 0.007959 KMESH = 1 Loop over points:| 0% | 20% | 40% | 60% | 80% | 100% |||||||||||||||||||||||||||||||||||||||||||||||||||| =============================================================================== < KKR1b finished > =============================================================================== atom 1 energy 1 (-0.673499000000000,7.959110633897150E-003) energy 2 (-0.660547733333333,7.959110633897150E-003) energy 3 (-0.647596466666667,7.959110633897150E-003) energy 4 (-0.634645200000000,7.959110633897150E-003) energy 5 (-0.621693933333333,7.959110633897150E-003) energy 6 (-0.608742666666667,7.959110633897150E-003) energy 7 (-0.595791400000000,7.959110633897150E-003) energy 8 (-0.582840133333333,7.959110633897150E-003) energy 9 (-0.569888866666667,7.959110633897150E-003) energy 10 (-0.556937600000000,7.959110633897150E-003) energy 11 (-0.543986333333333,7.959110633897150E-003) energy 12 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52 (-1.298440000000001E-002,7.959110633897150E-003) energy 53 (-3.313333333332391E-005,7.959110633897150E-003) energy 54 (1.291813333333336E-002,7.959110633897150E-003) energy 55 (2.586940000000004E-002,7.959110633897150E-003) energy 56 (3.882066666666661E-002,7.959110633897150E-003) energy 57 (5.177193333333330E-002,7.959110633897150E-003) energy 58 (6.472319999999998E-002,7.959110633897150E-003) energy 59 (7.767446666666666E-002,7.959110633897150E-003) energy 60 (9.062573333333335E-002,7.959110633897150E-003) energy 61 (0.103577000000000,7.959110633897150E-003) atom 3 energy 1 (-0.673499000000000,7.959110633897150E-003) energy 2 (-0.660547733333333,7.959110633897150E-003) energy 3 (-0.647596466666667,7.959110633897150E-003) energy 4 (-0.634645200000000,7.959110633897150E-003) energy 5 (-0.621693933333333,7.959110633897150E-003) energy 6 (-0.608742666666667,7.959110633897150E-003) energy 7 (-0.595791400000000,7.959110633897150E-003) energy 8 (-0.582840133333333,7.959110633897150E-003) 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(-0.103643266666667,7.959110633897150E-003) energy 46 (-9.069199999999999E-002,7.959110633897150E-003) energy 47 (-7.774073333333331E-002,7.959110633897150E-003) energy 48 (-6.478946666666663E-002,7.959110633897150E-003) energy 49 (-5.183820000000006E-002,7.959110633897150E-003) energy 50 (-3.888693333333337E-002,7.959110633897150E-003) energy 51 (-2.593566666666669E-002,7.959110633897150E-003) energy 52 (-1.298440000000001E-002,7.959110633897150E-003) energy 53 (-3.313333333332391E-005,7.959110633897150E-003) energy 54 (1.291813333333336E-002,7.959110633897150E-003) energy 55 (2.586940000000004E-002,7.959110633897150E-003) energy 56 (3.882066666666661E-002,7.959110633897150E-003) energy 57 (5.177193333333330E-002,7.959110633897150E-003) energy 58 (6.472319999999998E-002,7.959110633897150E-003) energy 59 (7.767446666666666E-002,7.959110633897150E-003) energy 60 (9.062573333333335E-002,7.959110633897150E-003) energy 61 (0.103577000000000,7.959110633897150E-003) atom 4 energy 1 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(-0.440376200000000,7.959110633897150E-003) energy 20 (-0.427424933333333,7.959110633897150E-003) energy 21 (-0.414473666666667,7.959110633897150E-003) energy 22 (-0.401522400000000,7.959110633897150E-003) energy 23 (-0.388571133333333,7.959110633897150E-003) energy 24 (-0.375619866666667,7.959110633897150E-003) energy 25 (-0.362668600000000,7.959110633897150E-003) energy 26 (-0.349717333333333,7.959110633897150E-003) energy 27 (-0.336766066666667,7.959110633897150E-003) energy 28 (-0.323814800000000,7.959110633897150E-003) energy 29 (-0.310863533333333,7.959110633897150E-003) energy 30 (-0.297912266666667,7.959110633897150E-003) energy 31 (-0.284961000000000,7.959110633897150E-003) energy 32 (-0.272009733333333,7.959110633897150E-003) energy 33 (-0.259058466666667,7.959110633897150E-003) energy 34 (-0.246107200000000,7.959110633897150E-003) energy 35 (-0.233155933333333,7.959110633897150E-003) energy 36 (-0.220204666666667,7.959110633897150E-003) energy 37 (-0.207253400000000,7.959110633897150E-003) energy 38 (-0.194302133333333,7.959110633897150E-003) energy 39 (-0.181350866666667,7.959110633897150E-003) energy 40 (-0.168399600000000,7.959110633897150E-003) energy 41 (-0.155448333333333,7.959110633897150E-003) energy 42 (-0.142497066666667,7.959110633897150E-003) energy 43 (-0.129545800000000,7.959110633897150E-003) energy 44 (-0.116594533333333,7.959110633897150E-003) energy 45 (-0.103643266666667,7.959110633897150E-003) energy 46 (-9.069199999999999E-002,7.959110633897150E-003) energy 47 (-7.774073333333331E-002,7.959110633897150E-003) energy 48 (-6.478946666666663E-002,7.959110633897150E-003) energy 49 (-5.183820000000006E-002,7.959110633897150E-003) energy 50 (-3.888693333333337E-002,7.959110633897150E-003) energy 51 (-2.593566666666669E-002,7.959110633897150E-003) energy 52 (-1.298440000000001E-002,7.959110633897150E-003) energy 53 (-3.313333333332391E-005,7.959110633897150E-003) energy 54 (1.291813333333336E-002,7.959110633897150E-003) energy 55 (2.586940000000004E-002,7.959110633897150E-003) energy 56 (3.882066666666661E-002,7.959110633897150E-003) energy 57 (5.177193333333330E-002,7.959110633897150E-003) energy 58 (6.472319999999998E-002,7.959110633897150E-003) energy 59 (7.767446666666666E-002,7.959110633897150E-003) energy 60 (9.062573333333335E-002,7.959110633897150E-003) energy 61 (0.103577000000000,7.959110633897150E-003) atom 4 energy 1 (-0.673499000000000,7.959110633897150E-003) energy 2 (-0.660547733333333,7.959110633897150E-003) energy 3 (-0.647596466666667,7.959110633897150E-003) energy 4 (-0.634645200000000,7.959110633897150E-003) energy 5 (-0.621693933333333,7.959110633897150E-003) energy 6 (-0.608742666666667,7.959110633897150E-003) energy 7 (-0.595791400000000,7.959110633897150E-003) energy 8 (-0.582840133333333,7.959110633897150E-003) energy 9 (-0.569888866666667,7.959110633897150E-003) energy 10 (-0.556937600000000,7.959110633897150E-003) energy 11 (-0.543986333333333,7.959110633897150E-003) energy 12 (-0.531035066666667,7.959110633897150E-003) energy 13 (-0.518083800000000,7.959110633897150E-003) energy 14 (-0.505132533333333,7.959110633897150E-003) energy 15 (-0.492181266666667,7.959110633897150E-003) energy 16 (-0.479230000000000,7.959110633897150E-003) energy 17 (-0.466278733333333,7.959110633897150E-003) energy 18 (-0.453327466666667,7.959110633897150E-003) energy 19 (-0.440376200000000,7.959110633897150E-003) energy 20 (-0.427424933333333,7.959110633897150E-003) energy 21 (-0.414473666666667,7.959110633897150E-003) energy 22 (-0.401522400000000,7.959110633897150E-003) energy 23 (-0.388571133333333,7.959110633897150E-003) energy 24 (-0.375619866666667,7.959110633897150E-003) energy 25 (-0.362668600000000,7.959110633897150E-003) energy 26 (-0.349717333333333,7.959110633897150E-003) energy 27 (-0.336766066666667,7.959110633897150E-003) energy 28 (-0.323814800000000,7.959110633897150E-003) energy 29 (-0.310863533333333,7.959110633897150E-003) energy 30 (-0.297912266666667,7.959110633897150E-003) energy 31 (-0.284961000000000,7.959110633897150E-003) energy 32 (-0.272009733333333,7.959110633897150E-003) energy 33 (-0.259058466666667,7.959110633897150E-003) energy 34 (-0.246107200000000,7.959110633897150E-003) energy 35 (-0.233155933333333,7.959110633897150E-003) energy 36 (-0.220204666666667,7.959110633897150E-003) energy 37 (-0.207253400000000,7.959110633897150E-003) energy 38 (-0.194302133333333,7.959110633897150E-003) energy 39 (-0.181350866666667,7.959110633897150E-003) energy 40 (-0.168399600000000,7.959110633897150E-003) energy 41 (-0.155448333333333,7.959110633897150E-003) energy 42 (-0.142497066666667,7.959110633897150E-003) energy 43 (-0.129545800000000,7.959110633897150E-003) energy 44 (-0.116594533333333,7.959110633897150E-003) energy 45 (-0.103643266666667,7.959110633897150E-003) energy 46 (-9.069199999999999E-002,7.959110633897150E-003) energy 47 (-7.774073333333331E-002,7.959110633897150E-003) energy 48 (-6.478946666666663E-002,7.959110633897150E-003) energy 49 (-5.183820000000006E-002,7.959110633897150E-003) energy 50 (-3.888693333333337E-002,7.959110633897150E-003) energy 51 (-2.593566666666669E-002,7.959110633897150E-003) energy 52 (-1.298440000000001E-002,7.959110633897150E-003) energy 53 (-3.313333333332391E-005,7.959110633897150E-003) energy 54 (1.291813333333336E-002,7.959110633897150E-003) energy 55 (2.586940000000004E-002,7.959110633897150E-003) energy 56 (3.882066666666661E-002,7.959110633897150E-003) energy 57 (5.177193333333330E-002,7.959110633897150E-003) energy 58 (6.472319999999998E-002,7.959110633897150E-003) energy 59 (7.767446666666666E-002,7.959110633897150E-003) energy 60 (9.062573333333335E-002,7.959110633897150E-003) energy 61 (0.103577000000000,7.959110633897150E-003) ############################################################################## l-decomposed valence charges and magnetic moments ############################################################################## ATOM Ne spin dn Ne spin up m_spin ================================================= 1 s = 0.23544310 0.23544310 0.0000 p = 0.16517488 0.16517488 0.0000 d = 4.62428489 4.62428489 0.0000 ns 0.00000000 0.00000000 0.0000 ------------------------------------ TOT 5.02490287 5.02490287 0.0000 10.04980574 =========================================== 2 s = 0.23544310 0.23544310 0.0000 p = 0.16517488 0.16517488 0.0000 d = 4.62428489 4.62428489 0.0000 ns 0.00000000 0.00000000 0.0000 ------------------------------------ TOT 5.02490287 5.02490287 0.0000 10.04980574 =========================================== 3 s = 0.23544310 0.23544310 0.0000 p = 0.16517488 0.16517488 0.0000 d = 4.62428489 4.62428489 0.0000 ns 0.00000000 0.00000000 0.0000 ------------------------------------ TOT 5.02490287 5.02490287 0.0000 10.04980574 =========================================== 4 s = 0.23544310 0.23544310 0.0000 p = 0.16517488 0.16517488 0.0000 d = 4.62428489 4.62428489 0.0000 ns 0.00000000 0.00000000 0.0000 ------------------------------------ TOT 5.02490287 5.02490287 0.0000 10.04980574 ############################################################################## Sum of valence charges of atoms (local summation) 40.1992229730189 =============================================================================== < KKR1c finished > =============================================================================== ******************************************************************************* ****** ITERATION : 1 OUT OF 1 ****** ******************************************************************************* Atom 1 charge in wigner seitz sphere = 10.049806 spin moment in wigner seitz sphere = 0.000000 ============================================================================= Atom 2 charge in wigner seitz sphere = 10.049806 spin moment in wigner seitz sphere = 0.000000 ============================================================================= Atom 3 charge in wigner seitz sphere = 10.049806 spin moment in wigner seitz sphere = 0.000000 ============================================================================= Atom 4 charge in wigner seitz sphere = 10.049806 spin moment in wigner seitz sphere = 0.000000 +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ITERATION 1 charge neutrality in unit cell = -147.800777 TOTAL mag. moment in unit cell = 0.000000 old E Fermi 0.1035770000 Delta E_F = -0.50000000E-01 new E FERMI 0.1535770000 DOS(E_F) = 7.537613 +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ =============================================================================== MADELUNG POTENTIALS (spherically averaged) ATOM Delta_Q VMAD ------------------------------ 1 -36.950194 0.000000 2 -36.950194 0.000000 3 -36.950194 0.000000 4 -36.950194 0.000000 ICC in VMADELBLK 0 ------------------------------ =============================================================================== in espcb: 1 0 1 1 in espcb: 2 0 1 1 in espcb: 3 0 1 1 in espcb: 4 0 1 1 in espcb: 5 1 1 1 in espcb: 6 1 1 1 in espcb: 7 1 1 1 in espcb: 8 2 1 1 in espcb: 1 0 2 1 in espcb: 2 0 2 1 in espcb: 3 0 2 1 in espcb: 4 0 2 1 in espcb: 5 1 2 1 in espcb: 6 1 2 1 in espcb: 7 1 2 1 in espcb: 8 2 2 1 in espcb: 1 0 3 2 in espcb: 2 0 3 2 in espcb: 3 0 3 2 in espcb: 4 0 3 2 in espcb: 5 1 3 2 in espcb: 6 1 3 2 in espcb: 7 1 3 2 in espcb: 8 2 3 2 in espcb: 1 0 4 2 in espcb: 2 0 4 2 in espcb: 3 0 4 2 in espcb: 4 0 4 2 in espcb: 5 1 4 2 in espcb: 6 1 4 2 in espcb: 7 1 4 2 in espcb: 8 2 4 2 in espcb: 1 0 5 3 in espcb: 2 0 5 3 in espcb: 3 0 5 3 in espcb: 4 0 5 3 in espcb: 5 1 5 3 in espcb: 6 1 5 3 in espcb: 7 1 5 3 in espcb: 8 2 5 3 in espcb: 1 0 6 3 in espcb: 2 0 6 3 in espcb: 3 0 6 3 in espcb: 4 0 6 3 in espcb: 5 1 6 3 in espcb: 6 1 6 3 in espcb: 7 1 6 3 in espcb: 8 2 6 3 in espcb: 1 0 7 4 in espcb: 2 0 7 4 in espcb: 3 0 7 4 in espcb: 4 0 7 4 in espcb: 5 1 7 4 in espcb: 6 1 7 4 in espcb: 7 1 7 4 in espcb: 8 2 7 4 in espcb: 1 0 8 4 in espcb: 2 0 8 4 in espcb: 3 0 8 4 in espcb: 4 0 8 4 in espcb: 5 1 8 4 in espcb: 6 1 8 4 in espcb: 7 1 8 4 in espcb: 8 2 8 4 SPHERE : read LEBEDEV mesh Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density Including cutoff of vxc for small density VOL INT. 126.320441426 VAV INT. -3257.774129003 VMT ZERO 25.789762070 =============================================================================== MIXSTR 0.000000000000000E+000 rms-error for atom 1 :v+ + v- = 1.8830D+01 , v+ - v- = 0.0000D+00 rms-error for atom 2 :v+ + v- = 1.8830D+01 , v+ - v- = 0.0000D+00 rms-error for atom 3 :v+ + v- = 1.8830D+01 , v+ - v- = 0.0000D+00 rms-error for atom 4 :v+ + v- = 1.8830D+01 , v+ - v- = 0.0000D+00 ------------------------------------------------------------------------------- ITERATION 1 average rms-error : v+ + v- = 1.8830D+01 v+ - v- = 0.0000D+00 ------------------------------------------------------------------------------- mixing factor used : 0.00D+00 =============================================================================== ================================ TOTAL ENERGIES =============================== Total energies atom 1 ----------------------- single particle energies spin down core contribution : s = -2111.69275300 p = -852.82701360 d = -130.60029000 valence contribution : s = 1.89719556 p = -0.00104305 d = -0.07258462 ns 0.00000000 single particle energies spin up core contribution : s = -2111.69275300 p = -852.82701360 d = -130.60029000 valence contribution : s = 1.89719556 p = -0.00104305 d = -0.07258462 ns 0.00000000 -------------------------------------------------------------------- total contribution of the single particle energies : -6186.59297743 band energy per atom : 3.6471357730 coulomb contribution : 0 64.28945604 1 0.00000000 2 0.00000000 3 0.00000000 4 0.00002654 -------------------------------------------------------------------- tot. coulomb contribution : 64.28948258 ex.-cor. contribution : 0 -10.87857947 1 0.00000000 2 -0.00000000 3 0.00000000 4 -0.00004986 -------------------------------------------------------------------- tot. ex.-cor. contribution : -10.87862932 eff. pot. contribution : -753.85122817 total double counting contribution : -700.44037492 Total contribution of atom 1 = -6887.03335234 ---------------------------------------------------------------------- Total energies atom 2 ----------------------- single particle energies spin down core contribution : s = -2111.69275300 p = -852.82701360 d = -130.60029000 valence contribution : s = 1.89719556 p = -0.00104305 d = -0.07258462 ns 0.00000000 single particle energies spin up core contribution : s = -2111.69275300 p = -852.82701360 d = -130.60029000 valence contribution : s = 1.89719556 p = -0.00104305 d = -0.07258462 ns 0.00000000 -------------------------------------------------------------------- total contribution of the single particle energies : -6186.59297743 band energy per atom : 3.6471357730 coulomb contribution : 0 64.28945604 1 0.00000000 2 0.00000000 3 0.00000000 4 0.00002654 -------------------------------------------------------------------- tot. coulomb contribution : 64.28948258 ex.-cor. contribution : 0 -10.87857947 1 0.00000000 2 -0.00000000 3 0.00000000 4 -0.00004986 -------------------------------------------------------------------- tot. ex.-cor. contribution : -10.87862932 eff. pot. contribution : -753.85122817 total double counting contribution : -700.44037492 Total contribution of atom 2 = -6887.03335234 ---------------------------------------------------------------------- Total energies atom 3 ----------------------- single particle energies spin down core contribution : s = -2111.69275300 p = -852.82701360 d = -130.60029000 valence contribution : s = 1.89719556 p = -0.00104305 d = -0.07258462 ns 0.00000000 single particle energies spin up core contribution : s = -2111.69275300 p = -852.82701360 d = -130.60029000 valence contribution : s = 1.89719556 p = -0.00104305 d = -0.07258462 ns 0.00000000 -------------------------------------------------------------------- total contribution of the single particle energies : -6186.59297743 band energy per atom : 3.6471357730 coulomb contribution : 0 64.28945604 1 0.00000000 2 0.00000000 3 0.00000000 4 0.00002654 -------------------------------------------------------------------- tot. coulomb contribution : 64.28948258 ex.-cor. contribution : 0 -10.87857947 1 0.00000000 2 -0.00000000 3 -0.00000000 4 -0.00004986 -------------------------------------------------------------------- tot. ex.-cor. contribution : -10.87862932 eff. pot. contribution : -753.85122817 total double counting contribution : -700.44037492 Total contribution of atom 3 = -6887.03335234 ---------------------------------------------------------------------- Total energies atom 4 ----------------------- single particle energies spin down core contribution : s = -2111.69275300 p = -852.82701360 d = -130.60029000 valence contribution : s = 1.89719556 p = -0.00104305 d = -0.07258462 ns 0.00000000 single particle energies spin up core contribution : s = -2111.69275300 p = -852.82701360 d = -130.60029000 valence contribution : s = 1.89719556 p = -0.00104305 d = -0.07258462 ns 0.00000000 -------------------------------------------------------------------- total contribution of the single particle energies : -6186.59297743 band energy per atom : 3.6471357730 coulomb contribution : 0 64.28945604 1 0.00000000 2 0.00000000 3 0.00000000 4 0.00002654 -------------------------------------------------------------------- tot. coulomb contribution : 64.28948258 ex.-cor. contribution : 0 -10.87857947 1 0.00000000 2 -0.00000000 3 0.00000000 4 -0.00004986 -------------------------------------------------------------------- tot. ex.-cor. contribution : -10.87862932 eff. pot. contribution : -753.85122817 total double counting contribution : -700.44037492 Total contribution of atom 4 = -6887.03335234 ---------------------------------------------------------------------- sum of band energies : 14.5885430922 ---------------------------------------------------------------------- ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TOTAL ENERGY in ryd. : -27548.13340937 eV : -374814.39354127 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PK! 9masci_tools/tests/files/kkr/parser_3Dsymmetries/potentialAg47 POTENTIAL SPIN DOWN exc: von Barth,Hedin #serial: voro_v1.0-6-gf0c2ac3_serial_20180105091918 2.78220815 7.86927300 2.78258231 47.00000 3.07528 0.4092410000 0.5000000000 349 0.25000000D-01 0.51238386D-03 8 1 0 -1.80002630000D+03 0 -2.59106040000D+02 0 -4.67403890000D+01 0 -5.82002400000D+00 1 -2.41212290000D+02 1 -3.95188120000D+01 1 -3.54456920000D+00 2 -2.61200580000D+01 4.447642900000D+02 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voro_v1.0-6-gf0c2ac3_serial_20180105091918 2.78220815 7.86927300 2.78258231 47.00000 3.07528 0.4092410000 0.5000000000 349 0.25000000D-01 0.51238386D-03 8 1 0 -1.80002630000D+03 0 -2.59106040000D+02 0 -4.67403890000D+01 0 -5.82002400000D+00 1 -2.41212290000D+02 1 -3.95188120000D+01 1 -3.54456920000D+00 2 -2.61200580000D+01 4.447642900000D+02 4.447977001449D+02 4.448317954554D+02 4.448666217765D+02 4.449021915768D+02 4.449385357550D+02 4.449756474387D+02 4.450135459002D+02 4.450522475249D+02 4.450917530033D+02 4.451320888484D+02 4.451732564434D+02 4.452152689517D+02 4.452581461497D+02 4.453018942229D+02 4.453465188007D+02 4.453920505513D+02 4.454384781653D+02 4.454858257893D+02 4.455340930580D+02 4.455833050338D+02 4.456334577845D+02 4.456845760332D+02 4.457366543187D+02 4.457897075329D+02 4.458437406230D+02 4.458987709816D+02 4.459547966346D+02 4.460118233734D+02 4.460698593375D+02 4.461289089581D+02 4.461889729784D+02 4.462500616181D+02 4.463121718205D+02 4.463752986345D+02 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3.126141756061D+01 3.050253095234D+01 Ag47 POTENTIAL SPIN UP exc: von Barth,Hedin #serial: voro_v1.0-6-gf0c2ac3_serial_20180105091918 2.78220815 7.86927300 2.78258231 47.00000 3.07528 0.4092410000 0.5000000000 349 0.25000000D-01 0.51238386D-03 8 1 0 -1.80002630000D+03 0 -2.59106040000D+02 0 -4.67403890000D+01 0 -5.82002400000D+00 1 -2.41212290000D+02 1 -3.95188120000D+01 1 -3.54456920000D+00 2 -2.61200580000D+01 4.447642900000D+02 4.447977001449D+02 4.448317954554D+02 4.448666217765D+02 4.449021915768D+02 4.449385357550D+02 4.449756474387D+02 4.450135459002D+02 4.450522475249D+02 4.450917530033D+02 4.451320888484D+02 4.451732564434D+02 4.452152689517D+02 4.452581461497D+02 4.453018942229D+02 4.453465188007D+02 4.453920505513D+02 4.454384781653D+02 4.454858257893D+02 4.455340930580D+02 4.455833050338D+02 4.456334577845D+02 4.456845760332D+02 4.457366543187D+02 4.457897075329D+02 4.458437406230D+02 4.458987709816D+02 4.459547966346D+02 4.460118233734D+02 4.460698593375D+02 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4.462687007299D+02 4.458790946062D+02 4.454679161619D+02 4.450346636963D+02 4.445787999384D+02 4.440998338636D+02 4.435972720856D+02 4.430706409500D+02 4.425194803362D+02 4.419433700114D+02 4.413418690258D+02 4.407145923309D+02 4.400611667324D+02 4.393812363073D+02 4.386744924783D+02 4.379406403064D+02 4.371794070982D+02 4.363905431481D+02 4.355738620981D+02 4.347291758777D+02 4.338563368702D+02 4.329552312718D+02 4.320257765852D+02 4.310679178977D+02 4.300816266094D+02 4.290669036423D+02 4.280237883380D+02 4.269523377180D+02 4.258526235697D+02 4.247247548394D+02 4.235688533759D+02 4.223850469449D+02 4.211735033422D+02 4.199343622376D+02 4.186678038727D+02 4.173739727156D+02 4.160530498259D+02 4.147051973335D+02 4.133305351764D+02 4.119292156838D+02 4.105013361835D+02 4.090469998784D+02 4.075662698547D+02 4.060591919181D+02 4.045257784302D+02 4.029660097127D+02 4.013798651097D+02 3.997672915005D+02 3.981282136980D+02 3.964625427264D+02 3.947702085262D+02 3.930511189010D+02 3.913052246914D+02 3.895324892533D+02 3.877329050010D+02 3.859065221289D+02 3.840534600975D+02 3.821738662230D+02 3.802679896604D+02 3.783361442657D+02 3.763787156872D+02 3.743961505695D+02 3.723889645071D+02 3.703577114703D+02 3.683030095511D+02 3.662254805735D+02 3.641257563184D+02 3.620044584291D+02 3.598621809484D+02 3.576994909234D+02 3.555169007418D+02 3.533148487061D+02 3.510937317472D+02 3.488538431557D+02 3.465954345442D+02 3.443186849425D+02 3.420236808798D+02 3.397105047049D+02 3.373791662289D+02 3.350296376967D+02 3.326619036071D+02 3.302759263436D+02 3.278716823984D+02 3.254491750400D+02 3.230084395589D+02 3.205495659590D+02 3.180726936952D+02 3.155780402215D+02 3.130658837844D+02 3.105365833814D+02 3.079905770295D+02 3.054283629912D+02 3.028505121590D+02 3.002576629295D+02 2.976504866121D+02 2.950297000306D+02 2.923960533114D+02 2.897502844469D+02 2.870931467731D+02 2.844253445418D+02 2.817475724168D+02 2.790604503997D+02 2.763645549410D+02 2.736604039814D+02 2.709484271412D+02 2.682290219069D+02 2.655025218114D+02 2.627692450620D+02 2.600294815171D+02 2.572835451070D+02 2.545317648775D+02 2.517745473635D+02 2.490123480510D+02 2.462457054765D+02 2.434752261906D+02 2.407015805701D+02 2.379254657375D+02 2.351475971637D+02 2.323687009140D+02 2.295894173678D+02 2.268103639955D+02 2.240320330399D+02 2.212548601792D+02 2.184791595436D+02 2.157051878006D+02 2.129330936689D+02 2.101630203178D+02 2.073950474966D+02 2.046292947325D+02 2.018658901710D+02 1.991050388253D+02 1.963470403932D+02 1.935922809530D+02 1.908413005865D+02 1.880947667950D+02 1.853535125921D+02 1.826184932999D+02 1.798908237703D+02 1.771717620171D+02 1.744626749529D+02 1.717650170584D+02 1.690803235046D+02 1.664101720913D+02 1.637561408929D+02 1.611197858823D+02 1.585025962999D+02 1.559059801825D+02 1.533312036668D+02 1.507793762905D+02 1.482514379802D+02 1.457481241160D+02 1.432699859972D+02 1.408173594235D+02 1.383904528754D+02 1.359893061550D+02 1.336139264083D+02 1.312642561906D+02 1.289403259155D+02 1.266422226420D+02 1.243701862555D+02 1.221245890068D+02 1.199059102363D+02 1.177146940417D+02 1.155514939155D+02 1.134168233386D+02 1.113110813883D+02 1.092345340049D+02 1.071872837423D+02 1.051692848848D+02 1.031803097115D+02 1.012200267625D+02 9.928800015244D+01 9.738370441504D+01 9.550658230964D+01 9.365605698585D+01 9.183155493250D+01 9.003253041147D+01 8.825847400745D+01 8.650893016482D+01 8.478349910973D+01 8.308184428814D+01 8.140369042393D+01 7.974882402270D+01 7.811708687943D+01 7.650837278814D+01 7.492262262820D+01 7.335981196727D+01 7.181994960259D+01 7.030306461113D+01 6.880920368870D+01 6.733842047783D+01 6.589077116440D+01 6.446630663800D+01 6.306507120841D+01 6.168709428532D+01 6.033238729260D+01 5.900094387249D+01 5.769273413410D+01 5.640770836516D+01 5.514578950004D+01 5.390687802579D+01 5.269085300207D+01 5.149756704886D+01 5.032685474275D+01 4.917852683219D+01 4.805237705551D+01 4.694818156863D+01 4.586569976572D+01 4.480467643654D+01 4.376484411497D+01 4.274592238711D+01 4.174762346472D+01 4.076964683680D+01 3.981168521046D+01 3.887342599477D+01 3.795454885617D+01 3.705472863345D+01 3.617363446428D+01 3.531093285005D+01 3.446628600092D+01 3.363935440708D+01 3.282979537482D+01 3.203726497133D+01 3.126141756061D+01 3.050253095234D+01 PK!8masci_tools/tests/files/kkr/parser_3Dsymmetries/shapefunPK!?Dmasci_tools/tests/files/kkrimp_parser/test1/out_energysp_per_atom_eV# serial: kkrimp_v1.2-26-g84cbc08_serial_20180502163421 1 -32.6598318909215 2 -32.6598318911939 3 -32.6598318911939 4 -32.6598318911939 5 -32.6598318911939 6 -32.6598318911939 7 -32.6598318911939 8 -32.6598318911939 9 -32.6598318911939 10 -32.6598318911939 11 -32.6598318911939 12 -32.6598318911939 13 -32.6598318911939 PK!IGmasci_tools/tests/files/kkrimp_parser/test1/out_energytotal_per_atom_eV# serial: kkrimp_v1.2-26-g84cbc08_serial_20180502163421 1 -25777.4095630096 2 -25777.4095630098 3 -25777.4095630098 4 -25777.4095630098 5 -25777.4095630098 6 -25777.4095630098 7 -25777.4095630098 8 -25777.4095630098 9 -25777.4095630098 10 -25777.4095630098 11 -25777.4095630098 12 -25777.4095630098 13 -25777.4095630098 PK![==6masci_tools/tests/files/kkrimp_parser/test1/out_kkrimp ************************************************************************** ************************************************************************** KKR FLEX IMPURITY CODE Version: kkrimp_v1.2-26-g84cbc08_serial_20180502163421 ************************************************************************** ************************************************************************** check all matrix inversions. There might be an error due: Hermitian ############################################### ### Starting pre dyson energy loop ############################################### ############################################### **************************************************************** using LDA (Vosko-Wilk-Nusair) **************************************************************** Iteration Number 1 ############################################### ### Starting energy loop ############################################### spinorbit index Atom 1 0 Atom 2 0 Atom 3 0 Atom 4 0 Atom 5 538968068 Atom 6 538976288 Atom 7 538976288 Atom 8 538976288 Atom 9 538976288 Atom 10 538976288 Atom 11 538976288 Atom 12 538976288 Atom 13 538976288 0%*******************************************100% ||||||||||||||||||||||||||||||||||||||||||| TOTAL mag. moment in unit cell = 0.000000 TOTAL RMS-ERROR for LDA+U: 0.000000000000000E+000 ------------------------------------------------------------------------------- ITERATION 1 average rms-error : v+ + v- = 2.3716D-05 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TOTAL ENERGY in ryd. : -43053.65012505 eV : -585779.35287144 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Deleting file kkrflex_greennew, processor 0 PK!.gg;masci_tools/tests/files/kkrimp_parser/test1/out_log.000.txt# serial: kkrimp_v1.2-26-g84cbc08_serial_20180502163421 02.05.2018 16:34:21: >>>>>>>>>>>>>>>>>>>>> read_config >>>>>>>>>>>>>>>>>>>>> ######################################## ####### Config Parameter ############ ######################################## ICST = 4 INS = 1 KVREL = 1 NSRA = 2 NSPIN = 1 IMIX = 0 MIXFAC = 0.050 FCM = 2.000 QBOUND = 0.100E-06 SCFSTEPS = 1 ######################################## TESTFLAG= ######################################## ######################################## RUNFLAGS ######################################## ######################################## 02.05.2018 16:34:21: <<<<<<<<<<<<<<<<<<< end read_config <<<<<<<<<<<<<<<<<<< 02.05.2018 16:34:21: >>>>>>>>>>>>>>>>>>>>> set_gaunt_harmonics >>>>>>>>>>>>>>>>>>>>> ------------------------------------------------------ ------- MODULE: GAUNTHAROMICS -------------- ------------------------------------------------------ min. LMAX VALUE = 2 max. LMAX VALUE = 4 creating GAUNTCOEFF in this range 02.05.2018 16:34:21: <<<<<<<<<<<<<<<<<<< end set_gaunt_harmonics <<<<<<<<<<<<<<<<<<< 02.05.2018 16:34:21: >>>>>>>>>>>>>>>>>>>>> PRECONDITIONING_start >>>>>>>>>>>>>>>>>>>>> 02.05.2018 16:34:21: >>>>>>>>>>>> preconditioning read_atominfo >>>>>>>>>>>>>>>>>>>>> ------------------------------------------- ----- read atominfo ---- ------------------------------------------- NATOM is 13 NTOTATOM is 13 LMAXD is 2 ------------------------------------------- No. x y z Z VATOM? KILLATOM? LMAX ------------------------------------------- 1 0.00 0.00 0.00 29.0 0 0 2 2 0.220E-14-0.707 -0.707 29.0 0 0 2 3-0.707 0.220E-14-0.707 29.0 0 0 2 4 0.707 0.220E-14-0.707 29.0 0 0 2 5 0.220E-14 0.707 -0.707 29.0 0 0 2 6-0.707 -0.707 0.220E-14 29.0 0 0 2 7 0.707 -0.707 0.220E-14 29.0 0 0 2 8-0.707 0.707 0.220E-14 29.0 0 0 2 9 0.707 0.707 0.220E-14 29.0 0 0 2 10 0.220E-14-0.707 0.707 29.0 0 0 2 11-0.707 0.220E-14 0.707 29.0 0 0 2 12 0.707 0.220E-14 0.707 29.0 0 0 2 13 0.220E-14 0.707 0.707 29.0 0 0 2 ------------------------------------------- 02.05.2018 16:34:21: <<<<<<<<<<<< preconditioning end read_atominfo <<<<<<<<<<<<<<<<<<< 02.05.2018 16:34:21: >>>>>>>>>>>>>>>>>>>>> preconditioning_readtmatinfo >>>>>>>>>>>>>>>>>>>>> [preconditioning_readtmatinfo] Information from the T-matrix file [preconditioning_readtmatinfo] NTOTATOMIMP 13 [preconditioning_readtmatinfo] NSPIN 1 [preconditioning_readtmatinfo] IELAST 43 [preconditioning_readtmatinfo] lmsizehost 9 [preconditioning_readtmatinfo] KGREFSOC 0 02.05.2018 16:34:21: <<<<<<<<<<<<<<<<<<< end preconditioning_readtmatinfo <<<<<<<<<<<<<<<<<<< 02.05.2018 16:34:21: >>>>>>>>>>>>>>>>>>>>> preconditioning_readtmatinfo >>>>>>>>>>>>>>>>>>>>> 02.05.2018 16:34:21: <<<<<<<<<<<<<<<<<<< end preconditioning_readtmatinfo <<<<<<<<<<<<<<<<<<< 02.05.2018 16:34:21: >>>>>>>>>>>>>>>>>>>>> preconditioning_readenergy >>>>>>>>>>>>>>>>>>>>> [read_energy] number of energy points 43 [read_energy] number of spins 1 [read_energy] number of host atoms 13 [read_energy] maximum number of host atoms 13 [read_energy] host lmsizehost 9 [read_energy] Spin orbit coupling used? (1=yes,0=no) 0 [read_energy] energies and weights are: [read_energy] energie weights [read_energy] real imag real imag -------------------------------------------- 1 -0.5000000000000000 0.0251161406545832 0.0000000000000000 -0.0394094337777778 2 -0.5000000000000000 0.1114275488745601 0.0000000000000000 -0.0630550940444444 3 -0.5000000000000000 0.1977389570945370 0.0000000000000000 -0.0394094337777778 4 -0.4984831014391768 0.2228550977491202 -0.0024769822541747 0.0000000000000000 5 -0.4920252138125773 0.2228550977491202 -0.0057404630128926 0.0000000000000000 6 -0.4804788460927884 0.2228550977491202 -0.0089479779326236 0.0000000000000000 7 -0.4639637959265489 0.2228550977491202 -0.0120610679922089 0.0000000000000000 8 -0.4426548073399023 0.2228550977491202 -0.0150463937353027 0.0000000000000000 9 -0.4167776840778908 0.2228550977491202 -0.0178722499181652 0.0000000000000000 10 -0.3866067042643217 0.2228550977491202 -0.0205086657644910 0.0000000000000000 11 -0.3524616771279685 0.2228550977491202 -0.0229276891406109 0.0000000000000000 12 -0.3147045433772342 0.2228550977491202 -0.0251036755825742 0.0000000000000000 13 -0.2737355353411550 0.2228550977491202 -0.0270135580801038 0.0000000000000000 14 -0.2299889331560792 0.2228550977491202 -0.0286370908964098 0.0000000000000000 15 -0.1839284607372149 0.2228550977491202 -0.0299570639079892 0.0000000000000000 16 -0.1360423699231033 0.2228550977491202 -0.0309594849201664 0.0000000000000000 17 -0.0868382647445915 0.2228550977491202 -0.0316337279339673 0.0000000000000000 18 -0.0368377206159634 0.2228550977491202 -0.0319726457580817 0.0000000000000000 19 0.0134292445445464 0.2228550977491202 -0.0319726457580817 0.0000000000000000 20 0.0634297886731745 0.2228550977491202 -0.0316337279339673 0.0000000000000000 21 0.1126338938516863 0.2228550977491202 -0.0309594849201664 0.0000000000000000 22 0.1605199846657979 0.2228550977491202 -0.0299570639079892 0.0000000000000000 23 0.2065804570846622 0.2228550977491202 -0.0286370908964098 0.0000000000000000 24 0.2503270592697379 0.2228550977491202 -0.0270135580801038 0.0000000000000000 25 0.2912960673058172 0.2228550977491202 -0.0251036755825742 0.0000000000000000 26 0.3290532010565514 0.2228550977491202 -0.0229276891406109 0.0000000000000000 27 0.3631982281929046 0.2228550977491202 -0.0205086657644910 0.0000000000000000 28 0.3933692080064737 0.2228550977491202 -0.0178722499181652 0.0000000000000000 29 0.4192463312684852 0.2228550977491202 -0.0150463937353027 0.0000000000000000 30 0.4405553198551319 0.2228550977491202 -0.0120610679922089 0.0000000000000000 31 0.4570703700213714 0.2228550977491202 -0.0089479779326236 0.0000000000000000 32 0.4686167377411602 0.2228550977491202 -0.0057404630128926 0.0000000000000000 33 0.4750746253677597 0.2228550977491202 -0.0024769822541747 0.0000000000000000 34 0.4943938904856447 0.2228550977491202 -0.0279266575629318 0.0000000000000000 35 0.5554567937782341 0.2228550977491202 -0.0444827079380500 0.0000000000000000 36 0.6151925265407220 0.2228550977491202 -0.0243618157190317 0.0000000000000000 37 0.6285993399285830 0.2069368764813259 0.0000000000000000 0.0202677088000000 38 0.6285993399285830 0.1751004339457373 0.0000000000000000 0.0202677088000000 39 0.6285993399285830 0.1432639914101487 0.0000000000000000 0.0202677088000000 40 0.6285993399285830 0.1114275488745601 0.0000000000000000 0.0202677088000000 41 0.6285993399285830 0.0795911063389715 0.0000000000000000 0.0202677088000000 42 0.6285993399285830 0.0477546638033829 0.0000000000000000 0.0202677088000000 43 0.6285993399285830 0.0159182212677943 0.0000000000000000 0.0202677088000000 02.05.2018 16:34:21: <<<<<<<<<<<<<<<<<< < end preconditioning_readenergy <<<<<<<<<<<<<<<<<<< Number of lm-components for the ghost matrix: 117 02.05.2018 16:34:21: ********************************************************** 02.05.2018 16:34:21: preconditioning dyson steps 02.05.2018 16:34:21: ********************************************************** ################################### ### mpi_energy distribution ### ################################### number of threads : 1 number of energy points : 43 Distribution to threads: Thread 0 IE= 1.. 43 Total: 43 proc = 0 IE = 1 ispin= 1 proc = 0 IE = 1 ispin= 1 done... proc = 0 IE = 2 ispin= 1 proc = 0 IE = 2 ispin= 1 done... proc = 0 IE = 3 ispin= 1 proc = 0 IE = 3 ispin= 1 done... proc = 0 IE = 4 ispin= 1 proc = 0 IE = 4 ispin= 1 done... proc = 0 IE = 5 ispin= 1 proc = 0 IE = 5 ispin= 1 done... proc = 0 IE = 6 ispin= 1 proc = 0 IE = 6 ispin= 1 done... proc = 0 IE = 7 ispin= 1 proc = 0 IE = 7 ispin= 1 done... proc = 0 IE = 8 ispin= 1 proc = 0 IE = 8 ispin= 1 done... proc = 0 IE = 9 ispin= 1 proc = 0 IE = 9 ispin= 1 done... proc = 0 IE = 10 ispin= 1 proc = 0 IE = 10 ispin= 1 done... proc = 0 IE = 11 ispin= 1 proc = 0 IE = 11 ispin= 1 done... proc = 0 IE = 12 ispin= 1 proc = 0 IE = 12 ispin= 1 done... proc = 0 IE = 13 ispin= 1 proc = 0 IE = 13 ispin= 1 done... proc = 0 IE = 14 ispin= 1 proc = 0 IE = 14 ispin= 1 done... proc = 0 IE = 15 ispin= 1 proc = 0 IE = 15 ispin= 1 done... proc = 0 IE = 16 ispin= 1 proc = 0 IE = 16 ispin= 1 done... proc = 0 IE = 17 ispin= 1 proc = 0 IE = 17 ispin= 1 done... proc = 0 IE = 18 ispin= 1 proc = 0 IE = 18 ispin= 1 done... proc = 0 IE = 19 ispin= 1 proc = 0 IE = 19 ispin= 1 done... proc = 0 IE = 20 ispin= 1 proc = 0 IE = 20 ispin= 1 done... proc = 0 IE = 21 ispin= 1 proc = 0 IE = 21 ispin= 1 done... proc = 0 IE = 22 ispin= 1 proc = 0 IE = 22 ispin= 1 done... proc = 0 IE = 23 ispin= 1 proc = 0 IE = 23 ispin= 1 done... proc = 0 IE = 24 ispin= 1 proc = 0 IE = 24 ispin= 1 done... proc = 0 IE = 25 ispin= 1 proc = 0 IE = 25 ispin= 1 done... proc = 0 IE = 26 ispin= 1 proc = 0 IE = 26 ispin= 1 done... proc = 0 IE = 27 ispin= 1 proc = 0 IE = 27 ispin= 1 done... proc = 0 IE = 28 ispin= 1 proc = 0 IE = 28 ispin= 1 done... proc = 0 IE = 29 ispin= 1 proc = 0 IE = 29 ispin= 1 done... proc = 0 IE = 30 ispin= 1 proc = 0 IE = 30 ispin= 1 done... proc = 0 IE = 31 ispin= 1 proc = 0 IE = 31 ispin= 1 done... proc = 0 IE = 32 ispin= 1 proc = 0 IE = 32 ispin= 1 done... proc = 0 IE = 33 ispin= 1 proc = 0 IE = 33 ispin= 1 done... proc = 0 IE = 34 ispin= 1 proc = 0 IE = 34 ispin= 1 done... proc = 0 IE = 35 ispin= 1 proc = 0 IE = 35 ispin= 1 done... proc = 0 IE = 36 ispin= 1 proc = 0 IE = 36 ispin= 1 done... proc = 0 IE = 37 ispin= 1 proc = 0 IE = 37 ispin= 1 done... proc = 0 IE = 38 ispin= 1 proc = 0 IE = 38 ispin= 1 done... proc = 0 IE = 39 ispin= 1 proc = 0 IE = 39 ispin= 1 done... proc = 0 IE = 40 ispin= 1 proc = 0 IE = 40 ispin= 1 done... proc = 0 IE = 41 ispin= 1 proc = 0 IE = 41 ispin= 1 done... proc = 0 IE = 42 ispin= 1 proc = 0 IE = 42 ispin= 1 done... proc = 0 IE = 43 ispin= 1 proc = 0 IE = 43 ispin= 1 done... 02.05.2018 16:34:21: ********************************************************** 02.05.2018 16:34:21: starting intercell preparation.. 02.05.2018 16:34:21: ********************************************************** 02.05.2018 16:34:21: call preconditioning_readcmoms 02.05.2018 16:34:21: call preconditioning_readintercell WARNING : VMTZERO(2) is zero, I will set VMTZERO(2)=VMTZERO(1) 02.05.2018 16:34:21: substracting bulk cmoms Gaunt coefs for VINTERS : 965 02.05.2018 16:34:21: substracting bulk cmoms done 02.05.2018 16:34:21: ********************************************************** 02.05.2018 16:34:21: done preconditioning 02.05.2018 16:34:21: ********************************************************** 02.05.2018 16:34:21: <<<<<<<<<<<<<<<<<<< end PRECONDITIONING_start <<<<<<<<<<<<<<<<<<< 02.05.2018 16:34:21: >>>>>>>>>>>>>>>>>>>>> read_atominfo >>>>>>>>>>>>>>>>>>>>> ------------------------------------------- ----- read atominfo ---- ------------------------------------------- NATOM is 13 NTOTATOM is 13 LMAXD is 2 ------------------------------------------- No. x y z Z VATOM? KILLATOM? LMAX ------------------------------------------- 1 0.00 0.00 0.00 29.0 0 0 2 2 0.220E-14-0.707 -0.707 29.0 0 0 2 3-0.707 0.220E-14-0.707 29.0 0 0 2 4 0.707 0.220E-14-0.707 29.0 0 0 2 5 0.220E-14 0.707 -0.707 29.0 0 0 2 6-0.707 -0.707 0.220E-14 29.0 0 0 2 7 0.707 -0.707 0.220E-14 29.0 0 0 2 8-0.707 0.707 0.220E-14 29.0 0 0 2 9 0.707 0.707 0.220E-14 29.0 0 0 2 10 0.220E-14-0.707 0.707 29.0 0 0 2 11-0.707 0.220E-14 0.707 29.0 0 0 2 12 0.707 0.220E-14 0.707 29.0 0 0 2 13 0.220E-14 0.707 0.707 29.0 0 0 2 ------------------------------------------- 02.05.2018 16:34:21: <<<<<<<<<<<<<<<<<<< end read_atominfo <<<<<<<<<<<<<<<<<<< 02.05.2018 16:34:21: >>>>>>>>>>>>>>>>>>>>> set_array_params >>>>>>>>>>>>>>>>>>>>> 02.05.2018 16:34:21: <<<<<<<<<<<<<<<<<<< end set_array_params <<<<<<<<<<<<<<<<<<< 02.05.2018 16:34:21: >>>>>>>>>>>>>>>>>>>>> read_potential >>>>>>>>>>>>>>>>>>>>> ------------------------------------------- ----- POTENTIAL SUBROUTINE ---- ------------------------------------------- natom is 13 ins is 1 ------------------------------------------- ------------------------------------------- ----- pre read shape functions ---- ------------------------------------------- NPAND= 5 NRSHAPED=135 NLMSHAPED=8 ------------------------------------------- ----- shape functions ---- ------------------------------------------- IATOM NPAN NRSHAPE NMESHPAN(1..NPAN) 1 5 135 -1 10 47 24 54 2 5 135 -1 10 47 24 54 3 5 135 -1 10 47 24 54 4 5 135 -1 10 47 24 54 5 5 135 -1 10 47 24 54 6 5 135 -1 10 47 24 54 7 5 135 -1 10 47 24 54 8 5 135 -1 10 47 24 54 9 5 135 -1 10 47 24 54 10 5 135 -1 10 47 24 54 11 5 135 -1 10 47 24 54 12 5 135 -1 10 47 24 54 13 5 135 -1 10 47 24 54 ------------------------------------------- ----- pre read potential ---- ------------------------------------------- INS(guess)=1 NCORESTATED=5 NPOT=13 NRMAXD=484 ------------------------------------------- According potential file nspin=1 is used ------------------------------------------- ------------------------------------------- ----- NRCUT ---- ------------------------------------------- IATOM NRCUT 1 0 349 359 406 430 484 2 0 349 359 406 430 484 3 0 349 359 406 430 484 4 0 349 359 406 430 484 5 0 349 359 406 430 484 6 0 349 359 406 430 484 7 0 349 359 406 430 484 8 0 349 359 406 430 484 9 0 349 359 406 430 484 10 0 349 359 406 430 484 11 0 349 359 406 430 484 12 0 349 359 406 430 484 13 0 349 359 406 430 484 ------------------------------------------- ----- Atom stuff ---- ------------------------------------------- IATOM RCORE NRCORE RMT RMAX NRMAX RMIN_NS NRMIN_NS 1 2.388 349 2.388 3.411 484 0.482 285 2 2.388 349 2.388 3.411 484 0.482 285 3 2.388 349 2.388 3.411 484 0.482 285 4 2.388 349 2.388 3.411 484 0.482 285 5 2.388 349 2.388 3.411 484 0.482 285 6 2.388 349 2.388 3.411 484 0.482 285 7 2.388 349 2.388 3.411 484 0.482 285 8 2.388 349 2.388 3.411 484 0.482 285 9 2.388 349 2.388 3.411 484 0.482 285 10 2.388 349 2.388 3.411 484 0.482 285 11 2.388 349 2.388 3.411 484 0.482 285 12 2.388 349 2.388 3.411 484 0.482 285 13 2.388 349 2.388 3.411 484 0.482 285 ------------------------------------------- ----- Parameters for the radial mesh ---- ------------------------------------------- A B 1 2.500000000000000E-002 3.978383371529906E-004 2 2.500000000000000E-002 3.978383371529906E-004 3 2.500000000000000E-002 3.978383371529906E-004 4 2.500000000000000E-002 3.978383371529906E-004 5 2.500000000000000E-002 3.978383371529906E-004 6 2.500000000000000E-002 3.978383371529906E-004 7 2.500000000000000E-002 3.978383371529906E-004 8 2.500000000000000E-002 3.978383371529906E-004 9 2.500000000000000E-002 3.978383371529906E-004 10 2.500000000000000E-002 3.978383371529906E-004 11 2.500000000000000E-002 3.978383371529906E-004 12 2.500000000000000E-002 3.978383371529906E-004 13 2.500000000000000E-002 3.978383371529906E-004 02.05.2018 16:34:21: <<<<<<<<<<<<<<<<<<< end read_potential <<<<<<<<<<<<<<<<<<< 02.05.2018 16:34:21: >>>>>>>>>>>>>>>>>>>>> gen_gauntshape >>>>>>>>>>>>>>>>>>>>> >>> SHAPE : IMAXSH( 165),NGSHD : 52316 02.05.2018 16:34:21: <<<<<<<<<<<<<<<<<<< end gen_gauntshape <<<<<<<<<<<<<<<<<<< 02.05.2018 16:34:21: *********************************************************** 02.05.2018 16:34:21: ************** starting selfconsistency ****************** 02.05.2018 16:34:21: *********************************************************** Iteration Number 1 02.05.2018 16:34:21: >>>>>>>>>>>>>>>>>>>>> energyloop >>>>>>>>>>>>>>>>>>>>> [gdyson_read_kgrefsoc] kgrefsoc == 0 **************************************** GHOST dim is 117 **************************************** GMAT matrix dimension GMAT dim is 117 iatom= 1 matrix index 1 9 iatom= 2 matrix index 10 18 iatom= 3 matrix index 19 27 iatom= 4 matrix index 28 36 iatom= 5 matrix index 37 45 iatom= 6 matrix index 46 54 iatom= 7 matrix index 55 63 iatom= 8 matrix index 64 72 iatom= 9 matrix index 73 81 iatom= 10 matrix index 82 90 iatom= 11 matrix index 91 99 iatom= 12 matrix index 100 108 iatom= 13 matrix index 109 117 **************************************** ################################### ### mpi_energy distribution ### ################################### number of threads : 1 number of energy points : 43 Distribution to threads: Thread 0 IE= 1.. 43 Total: 43 [energyloop] Energy ie= 1 call CALCTMAT Born 0 1004.91767202455 Born 1 2.286889879769128E-002 Born 2 3.512519922530504E-005 Born 3 3.220169585526458E-008 Born 4 1.936502816096952E-011 call CALCTMAT call CALCTMAT Born 0 2.290405621769756E-002 Born 1 2.286889879769128E-002 Born 2 3.512519922530504E-005 Born 3 3.220169585526458E-008 Born 4 1.936502816096952E-011 call CALCTMAT call CALCTMAT Born 0 2.290405621769756E-002 Born 1 2.286889879769128E-002 Born 2 3.512519922530504E-005 Born 3 3.220169585526458E-008 Born 4 1.936502816096952E-011 call CALCTMAT call CALCTMAT Born 0 2.290405621769756E-002 Born 1 2.286889879769128E-002 Born 2 3.512519922530504E-005 Born 3 3.220169585526458E-008 Born 4 1.936502816096952E-011 call CALCTMAT call CALCTMAT Born 0 2.290405621769756E-002 Born 1 2.286889879769128E-002 Born 2 3.512519922530504E-005 Born 3 3.220169585526458E-008 Born 4 1.936502816096952E-011 call CALCTMAT call CALCTMAT Born 0 2.290405621769756E-002 Born 1 2.286889879769128E-002 Born 2 3.512519922530504E-005 Born 3 3.220169585526458E-008 Born 4 1.936502816096952E-011 call CALCTMAT call CALCTMAT Born 0 2.290405621769756E-002 Born 1 2.286889879769128E-002 Born 2 3.512519922530504E-005 Born 3 3.220169585526458E-008 Born 4 1.936502816096952E-011 call CALCTMAT call CALCTMAT Born 0 2.290405621769756E-002 Born 1 2.286889879769128E-002 Born 2 3.512519922530504E-005 Born 3 3.220169585526458E-008 Born 4 1.936502816096952E-011 call CALCTMAT call CALCTMAT Born 0 2.290405621769756E-002 Born 1 2.286889879769128E-002 Born 2 3.512519922530504E-005 Born 3 3.220169585526458E-008 Born 4 1.936502816096952E-011 call CALCTMAT call CALCTMAT Born 0 2.290405621769756E-002 Born 1 2.286889879769128E-002 Born 2 3.512519922530504E-005 Born 3 3.220169585526458E-008 Born 4 1.936502816096952E-011 call CALCTMAT call CALCTMAT Born 0 2.290405621769756E-002 Born 1 2.286889879769128E-002 Born 2 3.512519922530504E-005 Born 3 3.220169585526458E-008 Born 4 1.936502816096952E-011 call CALCTMAT call CALCTMAT Born 0 2.290405621769756E-002 Born 1 2.286889879769128E-002 Born 2 3.512519922530504E-005 Born 3 3.220169585526458E-008 Born 4 1.936502816096952E-011 call CALCTMAT call CALCTMAT Born 0 2.290405621769756E-002 Born 1 2.286889879769128E-002 Born 2 3.512519922530504E-005 Born 3 3.220169585526458E-008 Born 4 1.936502816096952E-011 call CALCTMAT call gdyson Read Gmat bulk header NSPINBULK == 1 kgrefsoc == 0 end call gdyson call RHOVAL, iatom: 1 Born 0 1170.20464537631 Born 1 2.286889879769128E-002 Born 2 3.512519922530504E-005 Born 3 3.220169585526458E-008 Born 4 1.936502816096952E-011 end RHOVAL call RHOVAL, iatom: 2 Born 0 2.290405621769756E-002 Born 1 2.286889879769128E-002 Born 2 3.512519922530504E-005 Born 3 3.220169585526458E-008 Born 4 1.936502816096952E-011 end RHOVAL call RHOVAL, iatom: 3 Born 0 2.290405621769756E-002 Born 1 2.286889879769128E-002 Born 2 3.512519922530504E-005 Born 3 3.220169585526458E-008 Born 4 1.936502816096952E-011 end RHOVAL call RHOVAL, iatom: 4 Born 0 2.290405621769756E-002 Born 1 2.286889879769128E-002 Born 2 3.512519922530504E-005 Born 3 3.220169585526458E-008 Born 4 1.936502816096952E-011 end RHOVAL call RHOVAL, iatom: 5 Born 0 2.290405621769756E-002 Born 1 2.286889879769128E-002 Born 2 3.512519922530504E-005 Born 3 3.220169585526458E-008 Born 4 1.936502816096952E-011 end RHOVAL call RHOVAL, iatom: 6 Born 0 2.290405621769756E-002 Born 1 2.286889879769128E-002 Born 2 3.512519922530504E-005 Born 3 3.220169585526458E-008 Born 4 1.936502816096952E-011 end RHOVAL call RHOVAL, iatom: 7 Born 0 2.290405621769756E-002 Born 1 2.286889879769128E-002 Born 2 3.512519922530504E-005 Born 3 3.220169585526458E-008 Born 4 1.936502816096952E-011 end RHOVAL call RHOVAL, iatom: 8 Born 0 2.290405621769756E-002 Born 1 2.286889879769128E-002 Born 2 3.512519922530504E-005 Born 3 3.220169585526458E-008 Born 4 1.936502816096952E-011 end RHOVAL call RHOVAL, iatom: 9 Born 0 2.290405621769756E-002 Born 1 2.286889879769128E-002 Born 2 3.512519922530504E-005 Born 3 3.220169585526458E-008 Born 4 1.936502816096952E-011 end RHOVAL call RHOVAL, iatom: 10 Born 0 2.290405621769756E-002 Born 1 2.286889879769128E-002 Born 2 3.512519922530504E-005 Born 3 3.220169585526458E-008 Born 4 1.936502816096952E-011 end RHOVAL call RHOVAL, iatom: 11 Born 0 2.290405621769756E-002 Born 1 2.286889879769128E-002 Born 2 3.512519922530504E-005 Born 3 3.220169585526458E-008 Born 4 1.936502816096952E-011 end RHOVAL call RHOVAL, iatom: 12 Born 0 2.290405621769756E-002 Born 1 2.286889879769128E-002 Born 2 3.512519922530504E-005 Born 3 3.220169585526458E-008 Born 4 1.936502816096952E-011 end RHOVAL call RHOVAL, iatom: 13 Born 0 2.290405621769756E-002 Born 1 2.286889879769128E-002 Born 2 3.512519922530504E-005 Born 3 3.220169585526458E-008 Born 4 1.936502816096952E-011 end RHOVAL [energyloop] Energy ie= 2 call CALCTMAT Born 0 71.5714404592439 Born 1 2.275467305531576E-002 Born 2 3.490042066449110E-005 Born 3 3.197118607692035E-008 Born 4 1.920520271217793E-011 call CALCTMAT call CALCTMAT Born 0 2.278960200322832E-002 Born 1 2.275467305531576E-002 Born 2 3.490042066449110E-005 Born 3 3.197118607692035E-008 Born 4 1.920520271217793E-011 call CALCTMAT call CALCTMAT Born 0 2.278960200322832E-002 Born 1 2.275467305531576E-002 Born 2 3.490042066449110E-005 Born 3 3.197118607692035E-008 Born 4 1.920520271217793E-011 call CALCTMAT call CALCTMAT Born 0 2.278960200322832E-002 Born 1 2.275467305531576E-002 Born 2 3.490042066449110E-005 Born 3 3.197118607692035E-008 Born 4 1.920520271217793E-011 call CALCTMAT call CALCTMAT Born 0 2.278960200322832E-002 Born 1 2.275467305531576E-002 Born 2 3.490042066449110E-005 Born 3 3.197118607692035E-008 Born 4 1.920520271217793E-011 call CALCTMAT call CALCTMAT Born 0 2.278960200322832E-002 Born 1 2.275467305531576E-002 Born 2 3.490042066449110E-005 Born 3 3.197118607692035E-008 Born 4 1.920520271217793E-011 call CALCTMAT call CALCTMAT Born 0 2.278960200322832E-002 Born 1 2.275467305531576E-002 Born 2 3.490042066449110E-005 Born 3 3.197118607692035E-008 Born 4 1.920520271217793E-011 call CALCTMAT call CALCTMAT Born 0 2.278960200322832E-002 Born 1 2.275467305531576E-002 Born 2 3.490042066449110E-005 Born 3 3.197118607692035E-008 Born 4 1.920520271217793E-011 call CALCTMAT call CALCTMAT Born 0 2.278960200322832E-002 Born 1 2.275467305531576E-002 Born 2 3.490042066449110E-005 Born 3 3.197118607692035E-008 Born 4 1.920520271217793E-011 call CALCTMAT call CALCTMAT Born 0 2.278960200322832E-002 Born 1 2.275467305531576E-002 Born 2 3.490042066449110E-005 Born 3 3.197118607692035E-008 Born 4 1.920520271217793E-011 call CALCTMAT call CALCTMAT Born 0 2.278960200322832E-002 Born 1 2.275467305531576E-002 Born 2 3.490042066449110E-005 Born 3 3.197118607692035E-008 Born 4 1.920520271217793E-011 call CALCTMAT call CALCTMAT Born 0 2.278960200322832E-002 Born 1 2.275467305531576E-002 Born 2 3.490042066449110E-005 Born 3 3.197118607692035E-008 Born 4 1.920520271217793E-011 call CALCTMAT call CALCTMAT Born 0 2.278960200322832E-002 Born 1 2.275467305531576E-002 Born 2 3.490042066449110E-005 Born 3 3.197118607692035E-008 Born 4 1.920520271217793E-011 call CALCTMAT call gdyson end call gdyson call RHOVAL, iatom: 1 Born 0 1168.89543346332 Born 1 2.275467305531576E-002 Born 2 3.490042066449110E-005 Born 3 3.197118607692035E-008 Born 4 1.920520271217793E-011 end RHOVAL call RHOVAL, iatom: 2 Born 0 2.278960200322832E-002 Born 1 2.275467305531576E-002 Born 2 3.490042066449110E-005 Born 3 3.197118607692035E-008 Born 4 1.920520271217793E-011 end RHOVAL call RHOVAL, iatom: 3 Born 0 2.278960200322832E-002 Born 1 2.275467305531576E-002 Born 2 3.490042066449110E-005 Born 3 3.197118607692035E-008 Born 4 1.920520271217793E-011 end RHOVAL call RHOVAL, iatom: 4 Born 0 2.278960200322832E-002 Born 1 2.275467305531576E-002 Born 2 3.490042066449110E-005 Born 3 3.197118607692035E-008 Born 4 1.920520271217793E-011 end RHOVAL call RHOVAL, iatom: 5 Born 0 2.278960200322832E-002 Born 1 2.275467305531576E-002 Born 2 3.490042066449110E-005 Born 3 3.197118607692035E-008 Born 4 1.920520271217793E-011 end RHOVAL call RHOVAL, iatom: 6 Born 0 2.278960200322832E-002 Born 1 2.275467305531576E-002 Born 2 3.490042066449110E-005 Born 3 3.197118607692035E-008 Born 4 1.920520271217793E-011 end RHOVAL call RHOVAL, iatom: 7 Born 0 2.278960200322832E-002 Born 1 2.275467305531576E-002 Born 2 3.490042066449110E-005 Born 3 3.197118607692035E-008 Born 4 1.920520271217793E-011 end RHOVAL call RHOVAL, iatom: 8 Born 0 2.278960200322832E-002 Born 1 2.275467305531576E-002 Born 2 3.490042066449110E-005 Born 3 3.197118607692035E-008 Born 4 1.920520271217793E-011 end RHOVAL call RHOVAL, iatom: 9 Born 0 2.278960200322832E-002 Born 1 2.275467305531576E-002 Born 2 3.490042066449110E-005 Born 3 3.197118607692035E-008 Born 4 1.920520271217793E-011 end RHOVAL call RHOVAL, iatom: 10 Born 0 2.278960200322832E-002 Born 1 2.275467305531576E-002 Born 2 3.490042066449110E-005 Born 3 3.197118607692035E-008 Born 4 1.920520271217793E-011 end RHOVAL call RHOVAL, iatom: 11 Born 0 2.278960200322832E-002 Born 1 2.275467305531576E-002 Born 2 3.490042066449110E-005 Born 3 3.197118607692035E-008 Born 4 1.920520271217793E-011 end RHOVAL call RHOVAL, iatom: 12 Born 0 2.278960200322832E-002 Born 1 2.275467305531576E-002 Born 2 3.490042066449110E-005 Born 3 3.197118607692035E-008 Born 4 1.920520271217793E-011 end RHOVAL call RHOVAL, iatom: 13 Born 0 2.278960200322832E-002 Born 1 2.275467305531576E-002 Born 2 3.490042066449110E-005 Born 3 3.197118607692035E-008 Born 4 1.920520271217793E-011 end RHOVAL [energyloop] Energy ie= 3 call CALCTMAT Born 0 71.7959922752580 Born 1 2.251788408523068E-002 Born 2 3.445387122943065E-005 Born 3 3.152037243614760E-008 Born 4 1.892527200184077E-011 call CALCTMAT call CALCTMAT Born 0 2.255235585067458E-002 Born 1 2.251788408523068E-002 Born 2 3.445387122943065E-005 Born 3 3.152037243614760E-008 Born 4 1.892527200184077E-011 call CALCTMAT call CALCTMAT Born 0 2.255235585067458E-002 Born 1 2.251788408523068E-002 Born 2 3.445387122943065E-005 Born 3 3.152037243614760E-008 Born 4 1.892527200184077E-011 call CALCTMAT call CALCTMAT Born 0 2.255235585067458E-002 Born 1 2.251788408523068E-002 Born 2 3.445387122943065E-005 Born 3 3.152037243614760E-008 Born 4 1.892527200184077E-011 call CALCTMAT call CALCTMAT Born 0 2.255235585067458E-002 Born 1 2.251788408523068E-002 Born 2 3.445387122943065E-005 Born 3 3.152037243614760E-008 Born 4 1.892527200184077E-011 call CALCTMAT call CALCTMAT Born 0 2.255235585067458E-002 Born 1 2.251788408523068E-002 Born 2 3.445387122943065E-005 Born 3 3.152037243614760E-008 Born 4 1.892527200184077E-011 call CALCTMAT call CALCTMAT Born 0 2.255235585067458E-002 Born 1 2.251788408523068E-002 Born 2 3.445387122943065E-005 Born 3 3.152037243614760E-008 Born 4 1.892527200184077E-011 call CALCTMAT call CALCTMAT Born 0 2.255235585067458E-002 Born 1 2.251788408523068E-002 Born 2 3.445387122943065E-005 Born 3 3.152037243614760E-008 Born 4 1.892527200184077E-011 call CALCTMAT call CALCTMAT Born 0 2.255235585067458E-002 Born 1 2.251788408523068E-002 Born 2 3.445387122943065E-005 Born 3 3.152037243614760E-008 Born 4 1.892527200184077E-011 call CALCTMAT call CALCTMAT Born 0 2.255235585067458E-002 Born 1 2.251788408523068E-002 Born 2 3.445387122943065E-005 Born 3 3.152037243614760E-008 Born 4 1.892527200184077E-011 call CALCTMAT call CALCTMAT Born 0 2.255235585067458E-002 Born 1 2.251788408523068E-002 Born 2 3.445387122943065E-005 Born 3 3.152037243614760E-008 Born 4 1.892527200184077E-011 call CALCTMAT call CALCTMAT Born 0 2.255235585067458E-002 Born 1 2.251788408523068E-002 Born 2 3.445387122943065E-005 Born 3 3.152037243614760E-008 Born 4 1.892527200184077E-011 call CALCTMAT call CALCTMAT Born 0 2.255235585067458E-002 Born 1 2.251788408523068E-002 Born 2 3.445387122943065E-005 Born 3 3.152037243614760E-008 Born 4 1.892527200184077E-011 call CALCTMAT call gdyson end call gdyson call RHOVAL, iatom: 1 Born 0 1166.14114720755 Born 1 2.251788408523068E-002 Born 2 3.445387122943065E-005 Born 3 3.152037243614760E-008 Born 4 1.892527200184077E-011 end RHOVAL call RHOVAL, iatom: 2 Born 0 2.255235585067458E-002 Born 1 2.251788408523068E-002 Born 2 3.445387122943065E-005 Born 3 3.152037243614760E-008 Born 4 1.892527200184077E-011 end RHOVAL call RHOVAL, iatom: 3 Born 0 2.255235585067458E-002 Born 1 2.251788408523068E-002 Born 2 3.445387122943065E-005 Born 3 3.152037243614760E-008 Born 4 1.892527200184077E-011 end RHOVAL call RHOVAL, iatom: 4 Born 0 2.255235585067458E-002 Born 1 2.251788408523068E-002 Born 2 3.445387122943065E-005 Born 3 3.152037243614760E-008 Born 4 1.892527200184077E-011 end RHOVAL call RHOVAL, iatom: 5 Born 0 2.255235585067458E-002 Born 1 2.251788408523068E-002 Born 2 3.445387122943065E-005 Born 3 3.152037243614760E-008 Born 4 1.892527200184077E-011 end RHOVAL call RHOVAL, iatom: 6 Born 0 2.255235585067458E-002 Born 1 2.251788408523068E-002 Born 2 3.445387122943065E-005 Born 3 3.152037243614760E-008 Born 4 1.892527200184077E-011 end RHOVAL call RHOVAL, iatom: 7 Born 0 2.255235585067458E-002 Born 1 2.251788408523068E-002 Born 2 3.445387122943065E-005 Born 3 3.152037243614760E-008 Born 4 1.892527200184077E-011 end RHOVAL call RHOVAL, iatom: 8 Born 0 2.255235585067458E-002 Born 1 2.251788408523068E-002 Born 2 3.445387122943065E-005 Born 3 3.152037243614760E-008 Born 4 1.892527200184077E-011 end RHOVAL call RHOVAL, iatom: 9 Born 0 2.255235585067458E-002 Born 1 2.251788408523068E-002 Born 2 3.445387122943065E-005 Born 3 3.152037243614760E-008 Born 4 1.892527200184077E-011 end RHOVAL call RHOVAL, iatom: 10 Born 0 2.255235585067458E-002 Born 1 2.251788408523068E-002 Born 2 3.445387122943065E-005 Born 3 3.152037243614760E-008 Born 4 1.892527200184077E-011 end RHOVAL call RHOVAL, iatom: 11 Born 0 2.255235585067458E-002 Born 1 2.251788408523068E-002 Born 2 3.445387122943065E-005 Born 3 3.152037243614760E-008 Born 4 1.892527200184077E-011 end RHOVAL call RHOVAL, iatom: 12 Born 0 2.255235585067458E-002 Born 1 2.251788408523068E-002 Born 2 3.445387122943065E-005 Born 3 3.152037243614760E-008 Born 4 1.892527200184077E-011 end RHOVAL call RHOVAL, iatom: 13 Born 0 2.255235585067458E-002 Born 1 2.251788408523068E-002 Born 2 3.445387122943065E-005 Born 3 3.152037243614760E-008 Born 4 1.892527200184077E-011 end RHOVAL [energyloop] Energy ie= 4 call CALCTMAT Born 0 20.9826674001944 Born 1 2.242846444169957E-002 Born 2 3.429500640630345E-005 Born 3 3.136503562138351E-008 Born 4 1.883505202431632E-011 call CALCTMAT call CALCTMAT Born 0 2.246277300434329E-002 Born 1 2.242846444169957E-002 Born 2 3.429500640630345E-005 Born 3 3.136503562138351E-008 Born 4 1.883505202431632E-011 call CALCTMAT call CALCTMAT Born 0 2.246277300434329E-002 Born 1 2.242846444169957E-002 Born 2 3.429500640630345E-005 Born 3 3.136503562138351E-008 Born 4 1.883505202431632E-011 call CALCTMAT call CALCTMAT Born 0 2.246277300434329E-002 Born 1 2.242846444169957E-002 Born 2 3.429500640630345E-005 Born 3 3.136503562138351E-008 Born 4 1.883505202431632E-011 call CALCTMAT call CALCTMAT Born 0 2.246277300434329E-002 Born 1 2.242846444169957E-002 Born 2 3.429500640630345E-005 Born 3 3.136503562138351E-008 Born 4 1.883505202431632E-011 call CALCTMAT call CALCTMAT Born 0 2.246277300434329E-002 Born 1 2.242846444169957E-002 Born 2 3.429500640630345E-005 Born 3 3.136503562138351E-008 Born 4 1.883505202431632E-011 call CALCTMAT call CALCTMAT Born 0 2.246277300434329E-002 Born 1 2.242846444169957E-002 Born 2 3.429500640630345E-005 Born 3 3.136503562138351E-008 Born 4 1.883505202431632E-011 call CALCTMAT call CALCTMAT Born 0 2.246277300434329E-002 Born 1 2.242846444169957E-002 Born 2 3.429500640630345E-005 Born 3 3.136503562138351E-008 Born 4 1.883505202431632E-011 call CALCTMAT call CALCTMAT Born 0 2.246277300434329E-002 Born 1 2.242846444169957E-002 Born 2 3.429500640630345E-005 Born 3 3.136503562138351E-008 Born 4 1.883505202431632E-011 call CALCTMAT call CALCTMAT Born 0 2.246277300434329E-002 Born 1 2.242846444169957E-002 Born 2 3.429500640630345E-005 Born 3 3.136503562138351E-008 Born 4 1.883505202431632E-011 call CALCTMAT call CALCTMAT Born 0 2.246277300434329E-002 Born 1 2.242846444169957E-002 Born 2 3.429500640630345E-005 Born 3 3.136503562138351E-008 Born 4 1.883505202431632E-011 call CALCTMAT call CALCTMAT Born 0 2.246277300434329E-002 Born 1 2.242846444169957E-002 Born 2 3.429500640630345E-005 Born 3 3.136503562138351E-008 Born 4 1.883505202431632E-011 call CALCTMAT call CALCTMAT Born 0 2.246277300434329E-002 Born 1 2.242846444169957E-002 Born 2 3.429500640630345E-005 Born 3 3.136503562138351E-008 Born 4 1.883505202431632E-011 call CALCTMAT call gdyson end call gdyson call RHOVAL, iatom: 1 Born 0 1163.81166193752 Born 1 2.242846444169957E-002 Born 2 3.429500640630345E-005 Born 3 3.136503562138351E-008 Born 4 1.883505202431632E-011 end RHOVAL call RHOVAL, iatom: 2 Born 0 2.246277300434329E-002 Born 1 2.242846444169957E-002 Born 2 3.429500640630345E-005 Born 3 3.136503562138351E-008 Born 4 1.883505202431632E-011 end RHOVAL call RHOVAL, iatom: 3 Born 0 2.246277300434329E-002 Born 1 2.242846444169957E-002 Born 2 3.429500640630345E-005 Born 3 3.136503562138351E-008 Born 4 1.883505202431632E-011 end RHOVAL call RHOVAL, iatom: 4 Born 0 2.246277300434329E-002 Born 1 2.242846444169957E-002 Born 2 3.429500640630345E-005 Born 3 3.136503562138351E-008 Born 4 1.883505202431632E-011 end RHOVAL call RHOVAL, iatom: 5 Born 0 2.246277300434329E-002 Born 1 2.242846444169957E-002 Born 2 3.429500640630345E-005 Born 3 3.136503562138351E-008 Born 4 1.883505202431632E-011 end RHOVAL call RHOVAL, iatom: 6 Born 0 2.246277300434329E-002 Born 1 2.242846444169957E-002 Born 2 3.429500640630345E-005 Born 3 3.136503562138351E-008 Born 4 1.883505202431632E-011 end RHOVAL call RHOVAL, iatom: 7 Born 0 2.246277300434329E-002 Born 1 2.242846444169957E-002 Born 2 3.429500640630345E-005 Born 3 3.136503562138351E-008 Born 4 1.883505202431632E-011 end RHOVAL call RHOVAL, iatom: 8 Born 0 2.246277300434329E-002 Born 1 2.242846444169957E-002 Born 2 3.429500640630345E-005 Born 3 3.136503562138351E-008 Born 4 1.883505202431632E-011 end RHOVAL call RHOVAL, iatom: 9 Born 0 2.246277300434329E-002 Born 1 2.242846444169957E-002 Born 2 3.429500640630345E-005 Born 3 3.136503562138351E-008 Born 4 1.883505202431632E-011 end RHOVAL call RHOVAL, iatom: 10 Born 0 2.246277300434329E-002 Born 1 2.242846444169957E-002 Born 2 3.429500640630345E-005 Born 3 3.136503562138351E-008 Born 4 1.883505202431632E-011 end RHOVAL call RHOVAL, iatom: 11 Born 0 2.246277300434329E-002 Born 1 2.242846444169957E-002 Born 2 3.429500640630345E-005 Born 3 3.136503562138351E-008 Born 4 1.883505202431632E-011 end RHOVAL call RHOVAL, iatom: 12 Born 0 2.246277300434329E-002 Born 1 2.242846444169957E-002 Born 2 3.429500640630345E-005 Born 3 3.136503562138351E-008 Born 4 1.883505202431632E-011 end RHOVAL call RHOVAL, iatom: 13 Born 0 2.246277300434329E-002 Born 1 2.242846444169957E-002 Born 2 3.429500640630345E-005 Born 3 3.136503562138351E-008 Born 4 1.883505202431632E-011 end RHOVAL [energyloop] Energy ie= 5 call CALCTMAT Born 0 5.37226759234565 Born 1 2.242886866319480E-002 Born 2 3.433131036133217E-005 Born 3 3.142095211396777E-008 Born 4 1.885898920324136E-011 call CALCTMAT call CALCTMAT Born 0 2.246321330074212E-002 Born 1 2.242886866319480E-002 Born 2 3.433131036133217E-005 Born 3 3.142095211396777E-008 Born 4 1.885898920324136E-011 call CALCTMAT call CALCTMAT Born 0 2.246321330074212E-002 Born 1 2.242886866319480E-002 Born 2 3.433131036133217E-005 Born 3 3.142095211396777E-008 Born 4 1.885898920324136E-011 call CALCTMAT call CALCTMAT Born 0 2.246321330074212E-002 Born 1 2.242886866319480E-002 Born 2 3.433131036133217E-005 Born 3 3.142095211396777E-008 Born 4 1.885898920324136E-011 call CALCTMAT call CALCTMAT Born 0 2.246321330074212E-002 Born 1 2.242886866319480E-002 Born 2 3.433131036133217E-005 Born 3 3.142095211396777E-008 Born 4 1.885898920324136E-011 call CALCTMAT call CALCTMAT Born 0 2.246321330074212E-002 Born 1 2.242886866319480E-002 Born 2 3.433131036133217E-005 Born 3 3.142095211396777E-008 Born 4 1.885898920324136E-011 call CALCTMAT call CALCTMAT Born 0 2.246321330074212E-002 Born 1 2.242886866319480E-002 Born 2 3.433131036133217E-005 Born 3 3.142095211396777E-008 Born 4 1.885898920324136E-011 call CALCTMAT call CALCTMAT Born 0 2.246321330074212E-002 Born 1 2.242886866319480E-002 Born 2 3.433131036133217E-005 Born 3 3.142095211396777E-008 Born 4 1.885898920324136E-011 call CALCTMAT call CALCTMAT Born 0 2.246321330074212E-002 Born 1 2.242886866319480E-002 Born 2 3.433131036133217E-005 Born 3 3.142095211396777E-008 Born 4 1.885898920324136E-011 call CALCTMAT call CALCTMAT Born 0 2.246321330074212E-002 Born 1 2.242886866319480E-002 Born 2 3.433131036133217E-005 Born 3 3.142095211396777E-008 Born 4 1.885898920324136E-011 call CALCTMAT call CALCTMAT Born 0 2.246321330074212E-002 Born 1 2.242886866319480E-002 Born 2 3.433131036133217E-005 Born 3 3.142095211396777E-008 Born 4 1.885898920324136E-011 call CALCTMAT call CALCTMAT Born 0 2.246321330074212E-002 Born 1 2.242886866319480E-002 Born 2 3.433131036133217E-005 Born 3 3.142095211396777E-008 Born 4 1.885898920324136E-011 call CALCTMAT call CALCTMAT Born 0 2.246321330074212E-002 Born 1 2.242886866319480E-002 Born 2 3.433131036133217E-005 Born 3 3.142095211396777E-008 Born 4 1.885898920324136E-011 call CALCTMAT call gdyson end call gdyson call RHOVAL, iatom: 1 Born 0 1158.23155734001 Born 1 2.242886866319480E-002 Born 2 3.433131036133217E-005 Born 3 3.142095211396777E-008 Born 4 1.885898920324136E-011 end RHOVAL call RHOVAL, iatom: 2 Born 0 2.246321330074212E-002 Born 1 2.242886866319480E-002 Born 2 3.433131036133217E-005 Born 3 3.142095211396777E-008 Born 4 1.885898920324136E-011 end RHOVAL call RHOVAL, iatom: 3 Born 0 2.246321330074212E-002 Born 1 2.242886866319480E-002 Born 2 3.433131036133217E-005 Born 3 3.142095211396777E-008 Born 4 1.885898920324136E-011 end RHOVAL call RHOVAL, iatom: 4 Born 0 2.246321330074212E-002 Born 1 2.242886866319480E-002 Born 2 3.433131036133217E-005 Born 3 3.142095211396777E-008 Born 4 1.885898920324136E-011 end RHOVAL call RHOVAL, iatom: 5 Born 0 2.246321330074212E-002 Born 1 2.242886866319480E-002 Born 2 3.433131036133217E-005 Born 3 3.142095211396777E-008 Born 4 1.885898920324136E-011 end RHOVAL call RHOVAL, iatom: 6 Born 0 2.246321330074212E-002 Born 1 2.242886866319480E-002 Born 2 3.433131036133217E-005 Born 3 3.142095211396777E-008 Born 4 1.885898920324136E-011 end RHOVAL call RHOVAL, iatom: 7 Born 0 2.246321330074212E-002 Born 1 2.242886866319480E-002 Born 2 3.433131036133217E-005 Born 3 3.142095211396777E-008 Born 4 1.885898920324136E-011 end RHOVAL call RHOVAL, iatom: 8 Born 0 2.246321330074212E-002 Born 1 2.242886866319480E-002 Born 2 3.433131036133217E-005 Born 3 3.142095211396777E-008 Born 4 1.885898920324136E-011 end RHOVAL call RHOVAL, iatom: 9 Born 0 2.246321330074212E-002 Born 1 2.242886866319480E-002 Born 2 3.433131036133217E-005 Born 3 3.142095211396777E-008 Born 4 1.885898920324136E-011 end RHOVAL call RHOVAL, iatom: 10 Born 0 2.246321330074212E-002 Born 1 2.242886866319480E-002 Born 2 3.433131036133217E-005 Born 3 3.142095211396777E-008 Born 4 1.885898920324136E-011 end RHOVAL call RHOVAL, iatom: 11 Born 0 2.246321330074212E-002 Born 1 2.242886866319480E-002 Born 2 3.433131036133217E-005 Born 3 3.142095211396777E-008 Born 4 1.885898920324136E-011 end RHOVAL call RHOVAL, iatom: 12 Born 0 2.246321330074212E-002 Born 1 2.242886866319480E-002 Born 2 3.433131036133217E-005 Born 3 3.142095211396777E-008 Born 4 1.885898920324136E-011 end RHOVAL call RHOVAL, iatom: 13 Born 0 2.246321330074212E-002 Born 1 2.242886866319480E-002 Born 2 3.433131036133217E-005 Born 3 3.142095211396777E-008 Born 4 1.885898920324136E-011 end RHOVAL [energyloop] Energy ie= 6 call CALCTMAT Born 0 9.53655603393093 Born 1 2.243104838405875E-002 Born 2 3.439901019731479E-005 Born 3 3.152388578995774E-008 Born 4 1.894136852018539E-011 call CALCTMAT call CALCTMAT Born 0 2.246546030207002E-002 Born 1 2.243104838405875E-002 Born 2 3.439901019731479E-005 Born 3 3.152388578995774E-008 Born 4 1.894136852018539E-011 call CALCTMAT call CALCTMAT Born 0 2.246546030207002E-002 Born 1 2.243104838405875E-002 Born 2 3.439901019731479E-005 Born 3 3.152388578995774E-008 Born 4 1.894136852018539E-011 call CALCTMAT call CALCTMAT Born 0 2.246546030207002E-002 Born 1 2.243104838405875E-002 Born 2 3.439901019731479E-005 Born 3 3.152388578995774E-008 Born 4 1.894136852018539E-011 call CALCTMAT call CALCTMAT Born 0 2.246546030207002E-002 Born 1 2.243104838405875E-002 Born 2 3.439901019731479E-005 Born 3 3.152388578995774E-008 Born 4 1.894136852018539E-011 call CALCTMAT call CALCTMAT Born 0 2.246546030207002E-002 Born 1 2.243104838405875E-002 Born 2 3.439901019731479E-005 Born 3 3.152388578995774E-008 Born 4 1.894136852018539E-011 call CALCTMAT call CALCTMAT Born 0 2.246546030207002E-002 Born 1 2.243104838405875E-002 Born 2 3.439901019731479E-005 Born 3 3.152388578995774E-008 Born 4 1.894136852018539E-011 call CALCTMAT call CALCTMAT Born 0 2.246546030207002E-002 Born 1 2.243104838405875E-002 Born 2 3.439901019731479E-005 Born 3 3.152388578995774E-008 Born 4 1.894136852018539E-011 call CALCTMAT call CALCTMAT Born 0 2.246546030207002E-002 Born 1 2.243104838405875E-002 Born 2 3.439901019731479E-005 Born 3 3.152388578995774E-008 Born 4 1.894136852018539E-011 call CALCTMAT call CALCTMAT Born 0 2.246546030207002E-002 Born 1 2.243104838405875E-002 Born 2 3.439901019731479E-005 Born 3 3.152388578995774E-008 Born 4 1.894136852018539E-011 call CALCTMAT call CALCTMAT Born 0 2.246546030207002E-002 Born 1 2.243104838405875E-002 Born 2 3.439901019731479E-005 Born 3 3.152388578995774E-008 Born 4 1.894136852018539E-011 call CALCTMAT call CALCTMAT Born 0 2.246546030207002E-002 Born 1 2.243104838405875E-002 Born 2 3.439901019731479E-005 Born 3 3.152388578995774E-008 Born 4 1.894136852018539E-011 call CALCTMAT call CALCTMAT Born 0 2.246546030207002E-002 Born 1 2.243104838405875E-002 Born 2 3.439901019731479E-005 Born 3 3.152388578995774E-008 Born 4 1.894136852018539E-011 call CALCTMAT call gdyson end call gdyson call RHOVAL, iatom: 1 Born 0 1148.33377890118 Born 1 2.243104838405875E-002 Born 2 3.439901019731479E-005 Born 3 3.152388578995774E-008 Born 4 1.894136852018539E-011 end RHOVAL call RHOVAL, iatom: 2 Born 0 2.246546030207002E-002 Born 1 2.243104838405875E-002 Born 2 3.439901019731479E-005 Born 3 3.152388578995774E-008 Born 4 1.894136852018539E-011 end RHOVAL call RHOVAL, iatom: 3 Born 0 2.246546030207002E-002 Born 1 2.243104838405875E-002 Born 2 3.439901019731479E-005 Born 3 3.152388578995774E-008 Born 4 1.894136852018539E-011 end RHOVAL call RHOVAL, iatom: 4 Born 0 2.246546030207002E-002 Born 1 2.243104838405875E-002 Born 2 3.439901019731479E-005 Born 3 3.152388578995774E-008 Born 4 1.894136852018539E-011 end RHOVAL call RHOVAL, iatom: 5 Born 0 2.246546030207002E-002 Born 1 2.243104838405875E-002 Born 2 3.439901019731479E-005 Born 3 3.152388578995774E-008 Born 4 1.894136852018539E-011 end RHOVAL call RHOVAL, iatom: 6 Born 0 2.246546030207002E-002 Born 1 2.243104838405875E-002 Born 2 3.439901019731479E-005 Born 3 3.152388578995774E-008 Born 4 1.894136852018539E-011 end RHOVAL call RHOVAL, iatom: 7 Born 0 2.246546030207002E-002 Born 1 2.243104838405875E-002 Born 2 3.439901019731479E-005 Born 3 3.152388578995774E-008 Born 4 1.894136852018539E-011 end RHOVAL call RHOVAL, iatom: 8 Born 0 2.246546030207002E-002 Born 1 2.243104838405875E-002 Born 2 3.439901019731479E-005 Born 3 3.152388578995774E-008 Born 4 1.894136852018539E-011 end RHOVAL call RHOVAL, iatom: 9 Born 0 2.246546030207002E-002 Born 1 2.243104838405875E-002 Born 2 3.439901019731479E-005 Born 3 3.152388578995774E-008 Born 4 1.894136852018539E-011 end RHOVAL call RHOVAL, iatom: 10 Born 0 2.246546030207002E-002 Born 1 2.243104838405875E-002 Born 2 3.439901019731479E-005 Born 3 3.152388578995774E-008 Born 4 1.894136852018539E-011 end RHOVAL call RHOVAL, iatom: 11 Born 0 2.246546030207002E-002 Born 1 2.243104838405875E-002 Born 2 3.439901019731479E-005 Born 3 3.152388578995774E-008 Born 4 1.894136852018539E-011 end RHOVAL call RHOVAL, iatom: 12 Born 0 2.246546030207002E-002 Born 1 2.243104838405875E-002 Born 2 3.439901019731479E-005 Born 3 3.152388578995774E-008 Born 4 1.894136852018539E-011 end RHOVAL call RHOVAL, iatom: 13 Born 0 2.246546030207002E-002 Born 1 2.243104838405875E-002 Born 2 3.439901019731479E-005 Born 3 3.152388578995774E-008 Born 4 1.894136852018539E-011 end RHOVAL [energyloop] Energy ie= 7 call CALCTMAT Born 0 13.4881383834581 Born 1 2.243749995845338E-002 Born 2 3.450224638889918E-005 Born 3 3.167788314560723E-008 Born 4 1.905835179867404E-011 call CALCTMAT call CALCTMAT Born 0 2.247201448980560E-002 Born 1 2.243749995845338E-002 Born 2 3.450224638889918E-005 Born 3 3.167788314560723E-008 Born 4 1.905835179867404E-011 call CALCTMAT call CALCTMAT Born 0 2.247201448980560E-002 Born 1 2.243749995845338E-002 Born 2 3.450224638889918E-005 Born 3 3.167788314560723E-008 Born 4 1.905835179867404E-011 call CALCTMAT call CALCTMAT Born 0 2.247201448980560E-002 Born 1 2.243749995845338E-002 Born 2 3.450224638889918E-005 Born 3 3.167788314560723E-008 Born 4 1.905835179867404E-011 call CALCTMAT call CALCTMAT Born 0 2.247201448980560E-002 Born 1 2.243749995845338E-002 Born 2 3.450224638889918E-005 Born 3 3.167788314560723E-008 Born 4 1.905835179867404E-011 call CALCTMAT call CALCTMAT Born 0 2.247201448980560E-002 Born 1 2.243749995845338E-002 Born 2 3.450224638889918E-005 Born 3 3.167788314560723E-008 Born 4 1.905835179867404E-011 call CALCTMAT call CALCTMAT Born 0 2.247201448980560E-002 Born 1 2.243749995845338E-002 Born 2 3.450224638889918E-005 Born 3 3.167788314560723E-008 Born 4 1.905835179867404E-011 call CALCTMAT call CALCTMAT Born 0 2.247201448980560E-002 Born 1 2.243749995845338E-002 Born 2 3.450224638889918E-005 Born 3 3.167788314560723E-008 Born 4 1.905835179867404E-011 call CALCTMAT call CALCTMAT Born 0 2.247201448980560E-002 Born 1 2.243749995845338E-002 Born 2 3.450224638889918E-005 Born 3 3.167788314560723E-008 Born 4 1.905835179867404E-011 call CALCTMAT call CALCTMAT Born 0 2.247201448980560E-002 Born 1 2.243749995845338E-002 Born 2 3.450224638889918E-005 Born 3 3.167788314560723E-008 Born 4 1.905835179867404E-011 call CALCTMAT call CALCTMAT Born 0 2.247201448980560E-002 Born 1 2.243749995845338E-002 Born 2 3.450224638889918E-005 Born 3 3.167788314560723E-008 Born 4 1.905835179867404E-011 call CALCTMAT call CALCTMAT Born 0 2.247201448980560E-002 Born 1 2.243749995845338E-002 Born 2 3.450224638889918E-005 Born 3 3.167788314560723E-008 Born 4 1.905835179867404E-011 call CALCTMAT call CALCTMAT Born 0 2.247201448980560E-002 Born 1 2.243749995845338E-002 Born 2 3.450224638889918E-005 Born 3 3.167788314560723E-008 Born 4 1.905835179867404E-011 call CALCTMAT call gdyson end call gdyson call RHOVAL, iatom: 1 Born 0 1134.35288585428 Born 1 2.243749995845338E-002 Born 2 3.450224638889918E-005 Born 3 3.167788314560723E-008 Born 4 1.905835179867404E-011 end RHOVAL call RHOVAL, iatom: 2 Born 0 2.247201448980560E-002 Born 1 2.243749995845338E-002 Born 2 3.450224638889918E-005 Born 3 3.167788314560723E-008 Born 4 1.905835179867404E-011 end RHOVAL call RHOVAL, iatom: 3 Born 0 2.247201448980560E-002 Born 1 2.243749995845338E-002 Born 2 3.450224638889918E-005 Born 3 3.167788314560723E-008 Born 4 1.905835179867404E-011 end RHOVAL call RHOVAL, iatom: 4 Born 0 2.247201448980560E-002 Born 1 2.243749995845338E-002 Born 2 3.450224638889918E-005 Born 3 3.167788314560723E-008 Born 4 1.905835179867404E-011 end RHOVAL call RHOVAL, iatom: 5 Born 0 2.247201448980560E-002 Born 1 2.243749995845338E-002 Born 2 3.450224638889918E-005 Born 3 3.167788314560723E-008 Born 4 1.905835179867404E-011 end RHOVAL call RHOVAL, iatom: 6 Born 0 2.247201448980560E-002 Born 1 2.243749995845338E-002 Born 2 3.450224638889918E-005 Born 3 3.167788314560723E-008 Born 4 1.905835179867404E-011 end RHOVAL call RHOVAL, iatom: 7 Born 0 2.247201448980560E-002 Born 1 2.243749995845338E-002 Born 2 3.450224638889918E-005 Born 3 3.167788314560723E-008 Born 4 1.905835179867404E-011 end RHOVAL call RHOVAL, iatom: 8 Born 0 2.247201448980560E-002 Born 1 2.243749995845338E-002 Born 2 3.450224638889918E-005 Born 3 3.167788314560723E-008 Born 4 1.905835179867404E-011 end RHOVAL call RHOVAL, iatom: 9 Born 0 2.247201448980560E-002 Born 1 2.243749995845338E-002 Born 2 3.450224638889918E-005 Born 3 3.167788314560723E-008 Born 4 1.905835179867404E-011 end RHOVAL call RHOVAL, iatom: 10 Born 0 2.247201448980560E-002 Born 1 2.243749995845338E-002 Born 2 3.450224638889918E-005 Born 3 3.167788314560723E-008 Born 4 1.905835179867404E-011 end RHOVAL call RHOVAL, iatom: 11 Born 0 2.247201448980560E-002 Born 1 2.243749995845338E-002 Born 2 3.450224638889918E-005 Born 3 3.167788314560723E-008 Born 4 1.905835179867404E-011 end RHOVAL call RHOVAL, iatom: 12 Born 0 2.247201448980560E-002 Born 1 2.243749995845338E-002 Born 2 3.450224638889918E-005 Born 3 3.167788314560723E-008 Born 4 1.905835179867404E-011 end RHOVAL call RHOVAL, iatom: 13 Born 0 2.247201448980560E-002 Born 1 2.243749995845338E-002 Born 2 3.450224638889918E-005 Born 3 3.167788314560723E-008 Born 4 1.905835179867404E-011 end RHOVAL [energyloop] Energy ie= 8 call CALCTMAT Born 0 17.1414374890790 Born 1 2.245184650595933E-002 Born 2 3.464706516041524E-005 Born 3 3.188898803491827E-008 Born 4 1.921154601323180E-011 call CALCTMAT call CALCTMAT Born 0 2.248650500983072E-002 Born 1 2.245184650595933E-002 Born 2 3.464706516041524E-005 Born 3 3.188898803491827E-008 Born 4 1.921154601323180E-011 call CALCTMAT call CALCTMAT Born 0 2.248650500983072E-002 Born 1 2.245184650595933E-002 Born 2 3.464706516041524E-005 Born 3 3.188898803491827E-008 Born 4 1.921154601323180E-011 call CALCTMAT call CALCTMAT Born 0 2.248650500983072E-002 Born 1 2.245184650595933E-002 Born 2 3.464706516041524E-005 Born 3 3.188898803491827E-008 Born 4 1.921154601323180E-011 call CALCTMAT call CALCTMAT Born 0 2.248650500983072E-002 Born 1 2.245184650595933E-002 Born 2 3.464706516041524E-005 Born 3 3.188898803491827E-008 Born 4 1.921154601323180E-011 call CALCTMAT call CALCTMAT Born 0 2.248650500983072E-002 Born 1 2.245184650595933E-002 Born 2 3.464706516041524E-005 Born 3 3.188898803491827E-008 Born 4 1.921154601323180E-011 call CALCTMAT call CALCTMAT Born 0 2.248650500983072E-002 Born 1 2.245184650595933E-002 Born 2 3.464706516041524E-005 Born 3 3.188898803491827E-008 Born 4 1.921154601323180E-011 call CALCTMAT call CALCTMAT Born 0 2.248650500983072E-002 Born 1 2.245184650595933E-002 Born 2 3.464706516041524E-005 Born 3 3.188898803491827E-008 Born 4 1.921154601323180E-011 call CALCTMAT call CALCTMAT Born 0 2.248650500983072E-002 Born 1 2.245184650595933E-002 Born 2 3.464706516041524E-005 Born 3 3.188898803491827E-008 Born 4 1.921154601323180E-011 call CALCTMAT call CALCTMAT Born 0 2.248650500983072E-002 Born 1 2.245184650595933E-002 Born 2 3.464706516041524E-005 Born 3 3.188898803491827E-008 Born 4 1.921154601323180E-011 call CALCTMAT call CALCTMAT Born 0 2.248650500983072E-002 Born 1 2.245184650595933E-002 Born 2 3.464706516041524E-005 Born 3 3.188898803491827E-008 Born 4 1.921154601323180E-011 call CALCTMAT call CALCTMAT Born 0 2.248650500983072E-002 Born 1 2.245184650595933E-002 Born 2 3.464706516041524E-005 Born 3 3.188898803491827E-008 Born 4 1.921154601323180E-011 call CALCTMAT call CALCTMAT Born 0 2.248650500983072E-002 Born 1 2.245184650595933E-002 Born 2 3.464706516041524E-005 Born 3 3.188898803491827E-008 Born 4 1.921154601323180E-011 call CALCTMAT call gdyson end call gdyson call RHOVAL, iatom: 1 Born 0 1116.61925640074 Born 1 2.245184650595933E-002 Born 2 3.464706516041524E-005 Born 3 3.188898803491827E-008 Born 4 1.921154601323180E-011 end RHOVAL call RHOVAL, iatom: 2 Born 0 2.248650500983072E-002 Born 1 2.245184650595933E-002 Born 2 3.464706516041524E-005 Born 3 3.188898803491827E-008 Born 4 1.921154601323180E-011 end RHOVAL call RHOVAL, iatom: 3 Born 0 2.248650500983072E-002 Born 1 2.245184650595933E-002 Born 2 3.464706516041524E-005 Born 3 3.188898803491827E-008 Born 4 1.921154601323180E-011 end RHOVAL call RHOVAL, iatom: 4 Born 0 2.248650500983072E-002 Born 1 2.245184650595933E-002 Born 2 3.464706516041524E-005 Born 3 3.188898803491827E-008 Born 4 1.921154601323180E-011 end RHOVAL call RHOVAL, iatom: 5 Born 0 2.248650500983072E-002 Born 1 2.245184650595933E-002 Born 2 3.464706516041524E-005 Born 3 3.188898803491827E-008 Born 4 1.921154601323180E-011 end RHOVAL call RHOVAL, iatom: 6 Born 0 2.248650500983072E-002 Born 1 2.245184650595933E-002 Born 2 3.464706516041524E-005 Born 3 3.188898803491827E-008 Born 4 1.921154601323180E-011 end RHOVAL call RHOVAL, iatom: 7 Born 0 2.248650500983072E-002 Born 1 2.245184650595933E-002 Born 2 3.464706516041524E-005 Born 3 3.188898803491827E-008 Born 4 1.921154601323180E-011 end RHOVAL call RHOVAL, iatom: 8 Born 0 2.248650500983072E-002 Born 1 2.245184650595933E-002 Born 2 3.464706516041524E-005 Born 3 3.188898803491827E-008 Born 4 1.921154601323180E-011 end RHOVAL call RHOVAL, iatom: 9 Born 0 2.248650500983072E-002 Born 1 2.245184650595933E-002 Born 2 3.464706516041524E-005 Born 3 3.188898803491827E-008 Born 4 1.921154601323180E-011 end RHOVAL call RHOVAL, iatom: 10 Born 0 2.248650500983072E-002 Born 1 2.245184650595933E-002 Born 2 3.464706516041524E-005 Born 3 3.188898803491827E-008 Born 4 1.921154601323180E-011 end RHOVAL call RHOVAL, iatom: 11 Born 0 2.248650500983072E-002 Born 1 2.245184650595933E-002 Born 2 3.464706516041524E-005 Born 3 3.188898803491827E-008 Born 4 1.921154601323180E-011 end RHOVAL call RHOVAL, iatom: 12 Born 0 2.248650500983072E-002 Born 1 2.245184650595933E-002 Born 2 3.464706516041524E-005 Born 3 3.188898803491827E-008 Born 4 1.921154601323180E-011 end RHOVAL call RHOVAL, iatom: 13 Born 0 2.248650500983072E-002 Born 1 2.245184650595933E-002 Born 2 3.464706516041524E-005 Born 3 3.188898803491827E-008 Born 4 1.921154601323180E-011 end RHOVAL [energyloop] Energy ie= 9 call CALCTMAT Born 0 20.4246921364670 Born 1 2.247886000468594E-002 Born 2 3.484152767709465E-005 Born 3 3.216513966684433E-008 Born 4 1.944123967459927E-011 call CALCTMAT call CALCTMAT Born 0 2.251371187291942E-002 Born 1 2.247886000468594E-002 Born 2 3.484152767709465E-005 Born 3 3.216513966684433E-008 Born 4 1.944123967459927E-011 call CALCTMAT call CALCTMAT Born 0 2.251371187291942E-002 Born 1 2.247886000468594E-002 Born 2 3.484152767709465E-005 Born 3 3.216513966684433E-008 Born 4 1.944123967459927E-011 call CALCTMAT call CALCTMAT Born 0 2.251371187291942E-002 Born 1 2.247886000468594E-002 Born 2 3.484152767709465E-005 Born 3 3.216513966684433E-008 Born 4 1.944123967459927E-011 call CALCTMAT call CALCTMAT Born 0 2.251371187291942E-002 Born 1 2.247886000468594E-002 Born 2 3.484152767709465E-005 Born 3 3.216513966684433E-008 Born 4 1.944123967459927E-011 call CALCTMAT call CALCTMAT Born 0 2.251371187291942E-002 Born 1 2.247886000468594E-002 Born 2 3.484152767709465E-005 Born 3 3.216513966684433E-008 Born 4 1.944123967459927E-011 call CALCTMAT call CALCTMAT Born 0 2.251371187291942E-002 Born 1 2.247886000468594E-002 Born 2 3.484152767709465E-005 Born 3 3.216513966684433E-008 Born 4 1.944123967459927E-011 call CALCTMAT call CALCTMAT Born 0 2.251371187291942E-002 Born 1 2.247886000468594E-002 Born 2 3.484152767709465E-005 Born 3 3.216513966684433E-008 Born 4 1.944123967459927E-011 call CALCTMAT call CALCTMAT Born 0 2.251371187291942E-002 Born 1 2.247886000468594E-002 Born 2 3.484152767709465E-005 Born 3 3.216513966684433E-008 Born 4 1.944123967459927E-011 call CALCTMAT call CALCTMAT Born 0 2.251371187291942E-002 Born 1 2.247886000468594E-002 Born 2 3.484152767709465E-005 Born 3 3.216513966684433E-008 Born 4 1.944123967459927E-011 call CALCTMAT call CALCTMAT Born 0 2.251371187291942E-002 Born 1 2.247886000468594E-002 Born 2 3.484152767709465E-005 Born 3 3.216513966684433E-008 Born 4 1.944123967459927E-011 call CALCTMAT call CALCTMAT Born 0 2.251371187291942E-002 Born 1 2.247886000468594E-002 Born 2 3.484152767709465E-005 Born 3 3.216513966684433E-008 Born 4 1.944123967459927E-011 call CALCTMAT call CALCTMAT Born 0 2.251371187291942E-002 Born 1 2.247886000468594E-002 Born 2 3.484152767709465E-005 Born 3 3.216513966684433E-008 Born 4 1.944123967459927E-011 call CALCTMAT call gdyson end call gdyson call RHOVAL, iatom: 1 Born 0 1095.54567781826 Born 1 2.247886000468594E-002 Born 2 3.484152767709465E-005 Born 3 3.216513966684433E-008 Born 4 1.944123967459927E-011 end RHOVAL call RHOVAL, iatom: 2 Born 0 2.251371187291942E-002 Born 1 2.247886000468594E-002 Born 2 3.484152767709465E-005 Born 3 3.216513966684433E-008 Born 4 1.944123967459927E-011 end RHOVAL call RHOVAL, iatom: 3 Born 0 2.251371187291942E-002 Born 1 2.247886000468594E-002 Born 2 3.484152767709465E-005 Born 3 3.216513966684433E-008 Born 4 1.944123967459927E-011 end RHOVAL call RHOVAL, iatom: 4 Born 0 2.251371187291942E-002 Born 1 2.247886000468594E-002 Born 2 3.484152767709465E-005 Born 3 3.216513966684433E-008 Born 4 1.944123967459927E-011 end RHOVAL call RHOVAL, iatom: 5 Born 0 2.251371187291942E-002 Born 1 2.247886000468594E-002 Born 2 3.484152767709465E-005 Born 3 3.216513966684433E-008 Born 4 1.944123967459927E-011 end RHOVAL call RHOVAL, iatom: 6 Born 0 2.251371187291942E-002 Born 1 2.247886000468594E-002 Born 2 3.484152767709465E-005 Born 3 3.216513966684433E-008 Born 4 1.944123967459927E-011 end RHOVAL call RHOVAL, iatom: 7 Born 0 2.251371187291942E-002 Born 1 2.247886000468594E-002 Born 2 3.484152767709465E-005 Born 3 3.216513966684433E-008 Born 4 1.944123967459927E-011 end RHOVAL call RHOVAL, iatom: 8 Born 0 2.251371187291942E-002 Born 1 2.247886000468594E-002 Born 2 3.484152767709465E-005 Born 3 3.216513966684433E-008 Born 4 1.944123967459927E-011 end RHOVAL call RHOVAL, iatom: 9 Born 0 2.251371187291942E-002 Born 1 2.247886000468594E-002 Born 2 3.484152767709465E-005 Born 3 3.216513966684433E-008 Born 4 1.944123967459927E-011 end RHOVAL call RHOVAL, iatom: 10 Born 0 2.251371187291942E-002 Born 1 2.247886000468594E-002 Born 2 3.484152767709465E-005 Born 3 3.216513966684433E-008 Born 4 1.944123967459927E-011 end RHOVAL call RHOVAL, iatom: 11 Born 0 2.251371187291942E-002 Born 1 2.247886000468594E-002 Born 2 3.484152767709465E-005 Born 3 3.216513966684433E-008 Born 4 1.944123967459927E-011 end RHOVAL call RHOVAL, iatom: 12 Born 0 2.251371187291942E-002 Born 1 2.247886000468594E-002 Born 2 3.484152767709465E-005 Born 3 3.216513966684433E-008 Born 4 1.944123967459927E-011 end RHOVAL call RHOVAL, iatom: 13 Born 0 2.251371187291942E-002 Born 1 2.247886000468594E-002 Born 2 3.484152767709465E-005 Born 3 3.216513966684433E-008 Born 4 1.944123967459927E-011 end RHOVAL [energyloop] Energy ie= 10 call CALCTMAT Born 0 23.2810814660534 Born 1 2.252449433103254E-002 Born 2 3.509584720187722E-005 Born 3 3.251660555001375E-008 Born 4 1.968266810923408E-011 call CALCTMAT call CALCTMAT Born 0 2.255959912977733E-002 Born 1 2.252449433103254E-002 Born 2 3.509584720187722E-005 Born 3 3.251660555001375E-008 Born 4 1.968266810923408E-011 call CALCTMAT call CALCTMAT Born 0 2.255959912977733E-002 Born 1 2.252449433103254E-002 Born 2 3.509584720187722E-005 Born 3 3.251660555001375E-008 Born 4 1.968266810923408E-011 call CALCTMAT call CALCTMAT Born 0 2.255959912977733E-002 Born 1 2.252449433103254E-002 Born 2 3.509584720187722E-005 Born 3 3.251660555001375E-008 Born 4 1.968266810923408E-011 call CALCTMAT call CALCTMAT Born 0 2.255959912977733E-002 Born 1 2.252449433103254E-002 Born 2 3.509584720187722E-005 Born 3 3.251660555001375E-008 Born 4 1.968266810923408E-011 call CALCTMAT call CALCTMAT Born 0 2.255959912977733E-002 Born 1 2.252449433103254E-002 Born 2 3.509584720187722E-005 Born 3 3.251660555001375E-008 Born 4 1.968266810923408E-011 call CALCTMAT call CALCTMAT Born 0 2.255959912977733E-002 Born 1 2.252449433103254E-002 Born 2 3.509584720187722E-005 Born 3 3.251660555001375E-008 Born 4 1.968266810923408E-011 call CALCTMAT call CALCTMAT Born 0 2.255959912977733E-002 Born 1 2.252449433103254E-002 Born 2 3.509584720187722E-005 Born 3 3.251660555001375E-008 Born 4 1.968266810923408E-011 call CALCTMAT call CALCTMAT Born 0 2.255959912977733E-002 Born 1 2.252449433103254E-002 Born 2 3.509584720187722E-005 Born 3 3.251660555001375E-008 Born 4 1.968266810923408E-011 call CALCTMAT call CALCTMAT Born 0 2.255959912977733E-002 Born 1 2.252449433103254E-002 Born 2 3.509584720187722E-005 Born 3 3.251660555001375E-008 Born 4 1.968266810923408E-011 call CALCTMAT call CALCTMAT Born 0 2.255959912977733E-002 Born 1 2.252449433103254E-002 Born 2 3.509584720187722E-005 Born 3 3.251660555001375E-008 Born 4 1.968266810923408E-011 call CALCTMAT call CALCTMAT Born 0 2.255959912977733E-002 Born 1 2.252449433103254E-002 Born 2 3.509584720187722E-005 Born 3 3.251660555001375E-008 Born 4 1.968266810923408E-011 call CALCTMAT call CALCTMAT Born 0 2.255959912977733E-002 Born 1 2.252449433103254E-002 Born 2 3.509584720187722E-005 Born 3 3.251660555001375E-008 Born 4 1.968266810923408E-011 call CALCTMAT call gdyson end call gdyson call RHOVAL, iatom: 1 Born 0 1071.61306499676 Born 1 2.252449433103254E-002 Born 2 3.509584720187722E-005 Born 3 3.251660555001375E-008 Born 4 1.968266810923408E-011 end RHOVAL call RHOVAL, iatom: 2 Born 0 2.255959912977733E-002 Born 1 2.252449433103254E-002 Born 2 3.509584720187722E-005 Born 3 3.251660555001375E-008 Born 4 1.968266810923408E-011 end RHOVAL call RHOVAL, iatom: 3 Born 0 2.255959912977733E-002 Born 1 2.252449433103254E-002 Born 2 3.509584720187722E-005 Born 3 3.251660555001375E-008 Born 4 1.968266810923408E-011 end RHOVAL call RHOVAL, iatom: 4 Born 0 2.255959912977733E-002 Born 1 2.252449433103254E-002 Born 2 3.509584720187722E-005 Born 3 3.251660555001375E-008 Born 4 1.968266810923408E-011 end RHOVAL call RHOVAL, iatom: 5 Born 0 2.255959912977733E-002 Born 1 2.252449433103254E-002 Born 2 3.509584720187722E-005 Born 3 3.251660555001375E-008 Born 4 1.968266810923408E-011 end RHOVAL call RHOVAL, iatom: 6 Born 0 2.255959912977733E-002 Born 1 2.252449433103254E-002 Born 2 3.509584720187722E-005 Born 3 3.251660555001375E-008 Born 4 1.968266810923408E-011 end RHOVAL call RHOVAL, iatom: 7 Born 0 2.255959912977733E-002 Born 1 2.252449433103254E-002 Born 2 3.509584720187722E-005 Born 3 3.251660555001375E-008 Born 4 1.968266810923408E-011 end RHOVAL call RHOVAL, iatom: 8 Born 0 2.255959912977733E-002 Born 1 2.252449433103254E-002 Born 2 3.509584720187722E-005 Born 3 3.251660555001375E-008 Born 4 1.968266810923408E-011 end RHOVAL call RHOVAL, iatom: 9 Born 0 2.255959912977733E-002 Born 1 2.252449433103254E-002 Born 2 3.509584720187722E-005 Born 3 3.251660555001375E-008 Born 4 1.968266810923408E-011 end RHOVAL call RHOVAL, iatom: 10 Born 0 2.255959912977733E-002 Born 1 2.252449433103254E-002 Born 2 3.509584720187722E-005 Born 3 3.251660555001375E-008 Born 4 1.968266810923408E-011 end RHOVAL call RHOVAL, iatom: 11 Born 0 2.255959912977733E-002 Born 1 2.252449433103254E-002 Born 2 3.509584720187722E-005 Born 3 3.251660555001375E-008 Born 4 1.968266810923408E-011 end RHOVAL call RHOVAL, iatom: 12 Born 0 2.255959912977733E-002 Born 1 2.252449433103254E-002 Born 2 3.509584720187722E-005 Born 3 3.251660555001375E-008 Born 4 1.968266810923408E-011 end RHOVAL call RHOVAL, iatom: 13 Born 0 2.255959912977733E-002 Born 1 2.252449433103254E-002 Born 2 3.509584720187722E-005 Born 3 3.251660555001375E-008 Born 4 1.968266810923408E-011 end RHOVAL [energyloop] Energy ie= 11 call CALCTMAT Born 0 25.6706380359567 Born 1 2.259593040237670E-002 Born 2 3.542256658855474E-005 Born 3 3.295606465872890E-008 Born 4 2.001458896097252E-011 call CALCTMAT call CALCTMAT Born 0 2.263136018845088E-002 Born 1 2.259593040237670E-002 Born 2 3.542256658855474E-005 Born 3 3.295606465872890E-008 Born 4 2.001458896097252E-011 call CALCTMAT call CALCTMAT Born 0 2.263136018845088E-002 Born 1 2.259593040237670E-002 Born 2 3.542256658855474E-005 Born 3 3.295606465872890E-008 Born 4 2.001458896097252E-011 call CALCTMAT call CALCTMAT Born 0 2.263136018845088E-002 Born 1 2.259593040237670E-002 Born 2 3.542256658855474E-005 Born 3 3.295606465872890E-008 Born 4 2.001458896097252E-011 call CALCTMAT call CALCTMAT Born 0 2.263136018845088E-002 Born 1 2.259593040237670E-002 Born 2 3.542256658855474E-005 Born 3 3.295606465872890E-008 Born 4 2.001458896097252E-011 call CALCTMAT call CALCTMAT Born 0 2.263136018845088E-002 Born 1 2.259593040237670E-002 Born 2 3.542256658855474E-005 Born 3 3.295606465872890E-008 Born 4 2.001458896097252E-011 call CALCTMAT call CALCTMAT Born 0 2.263136018845088E-002 Born 1 2.259593040237670E-002 Born 2 3.542256658855474E-005 Born 3 3.295606465872890E-008 Born 4 2.001458896097252E-011 call CALCTMAT call CALCTMAT Born 0 2.263136018845088E-002 Born 1 2.259593040237670E-002 Born 2 3.542256658855474E-005 Born 3 3.295606465872890E-008 Born 4 2.001458896097252E-011 call CALCTMAT call CALCTMAT Born 0 2.263136018845088E-002 Born 1 2.259593040237670E-002 Born 2 3.542256658855474E-005 Born 3 3.295606465872890E-008 Born 4 2.001458896097252E-011 call CALCTMAT call CALCTMAT Born 0 2.263136018845088E-002 Born 1 2.259593040237670E-002 Born 2 3.542256658855474E-005 Born 3 3.295606465872890E-008 Born 4 2.001458896097252E-011 call CALCTMAT call CALCTMAT Born 0 2.263136018845088E-002 Born 1 2.259593040237670E-002 Born 2 3.542256658855474E-005 Born 3 3.295606465872890E-008 Born 4 2.001458896097252E-011 call CALCTMAT call CALCTMAT Born 0 2.263136018845088E-002 Born 1 2.259593040237670E-002 Born 2 3.542256658855474E-005 Born 3 3.295606465872890E-008 Born 4 2.001458896097252E-011 call CALCTMAT call CALCTMAT Born 0 2.263136018845088E-002 Born 1 2.259593040237670E-002 Born 2 3.542256658855474E-005 Born 3 3.295606465872890E-008 Born 4 2.001458896097252E-011 call CALCTMAT call gdyson end call gdyson call RHOVAL, iatom: 1 Born 0 1045.35455008688 Born 1 2.259593040237670E-002 Born 2 3.542256658855474E-005 Born 3 3.295606465872890E-008 Born 4 2.001458896097252E-011 end RHOVAL call RHOVAL, iatom: 2 Born 0 2.263136018845088E-002 Born 1 2.259593040237670E-002 Born 2 3.542256658855474E-005 Born 3 3.295606465872890E-008 Born 4 2.001458896097252E-011 end RHOVAL call RHOVAL, iatom: 3 Born 0 2.263136018845088E-002 Born 1 2.259593040237670E-002 Born 2 3.542256658855474E-005 Born 3 3.295606465872890E-008 Born 4 2.001458896097252E-011 end RHOVAL call RHOVAL, iatom: 4 Born 0 2.263136018845088E-002 Born 1 2.259593040237670E-002 Born 2 3.542256658855474E-005 Born 3 3.295606465872890E-008 Born 4 2.001458896097252E-011 end RHOVAL call RHOVAL, iatom: 5 Born 0 2.263136018845088E-002 Born 1 2.259593040237670E-002 Born 2 3.542256658855474E-005 Born 3 3.295606465872890E-008 Born 4 2.001458896097252E-011 end RHOVAL call RHOVAL, iatom: 6 Born 0 2.263136018845088E-002 Born 1 2.259593040237670E-002 Born 2 3.542256658855474E-005 Born 3 3.295606465872890E-008 Born 4 2.001458896097252E-011 end RHOVAL call RHOVAL, iatom: 7 Born 0 2.263136018845088E-002 Born 1 2.259593040237670E-002 Born 2 3.542256658855474E-005 Born 3 3.295606465872890E-008 Born 4 2.001458896097252E-011 end RHOVAL call RHOVAL, iatom: 8 Born 0 2.263136018845088E-002 Born 1 2.259593040237670E-002 Born 2 3.542256658855474E-005 Born 3 3.295606465872890E-008 Born 4 2.001458896097252E-011 end RHOVAL call RHOVAL, iatom: 9 Born 0 2.263136018845088E-002 Born 1 2.259593040237670E-002 Born 2 3.542256658855474E-005 Born 3 3.295606465872890E-008 Born 4 2.001458896097252E-011 end RHOVAL call RHOVAL, iatom: 10 Born 0 2.263136018845088E-002 Born 1 2.259593040237670E-002 Born 2 3.542256658855474E-005 Born 3 3.295606465872890E-008 Born 4 2.001458896097252E-011 end RHOVAL call RHOVAL, iatom: 11 Born 0 2.263136018845088E-002 Born 1 2.259593040237670E-002 Born 2 3.542256658855474E-005 Born 3 3.295606465872890E-008 Born 4 2.001458896097252E-011 end RHOVAL call RHOVAL, iatom: 12 Born 0 2.263136018845088E-002 Born 1 2.259593040237670E-002 Born 2 3.542256658855474E-005 Born 3 3.295606465872890E-008 Born 4 2.001458896097252E-011 end RHOVAL call RHOVAL, iatom: 13 Born 0 2.263136018845088E-002 Born 1 2.259593040237670E-002 Born 2 3.542256658855474E-005 Born 3 3.295606465872890E-008 Born 4 2.001458896097252E-011 end RHOVAL [energyloop] Energy ie= 12 call CALCTMAT Born 0 27.5718019856439 Born 1 2.270163141447187E-002 Born 2 3.583677450356035E-005 Born 3 3.349900139917942E-008 Born 4 2.039260718690586E-011 call CALCTMAT call CALCTMAT Born 0 2.273747326403518E-002 Born 1 2.270163141447187E-002 Born 2 3.583677450356035E-005 Born 3 3.349900139917942E-008 Born 4 2.039260718690586E-011 call CALCTMAT call CALCTMAT Born 0 2.273747326403518E-002 Born 1 2.270163141447187E-002 Born 2 3.583677450356035E-005 Born 3 3.349900139917942E-008 Born 4 2.039260718690586E-011 call CALCTMAT call CALCTMAT Born 0 2.273747326403518E-002 Born 1 2.270163141447187E-002 Born 2 3.583677450356035E-005 Born 3 3.349900139917942E-008 Born 4 2.039260718690586E-011 call CALCTMAT call CALCTMAT Born 0 2.273747326403518E-002 Born 1 2.270163141447187E-002 Born 2 3.583677450356035E-005 Born 3 3.349900139917942E-008 Born 4 2.039260718690586E-011 call CALCTMAT call CALCTMAT Born 0 2.273747326403518E-002 Born 1 2.270163141447187E-002 Born 2 3.583677450356035E-005 Born 3 3.349900139917942E-008 Born 4 2.039260718690586E-011 call CALCTMAT call CALCTMAT Born 0 2.273747326403518E-002 Born 1 2.270163141447187E-002 Born 2 3.583677450356035E-005 Born 3 3.349900139917942E-008 Born 4 2.039260718690586E-011 call CALCTMAT call CALCTMAT Born 0 2.273747326403518E-002 Born 1 2.270163141447187E-002 Born 2 3.583677450356035E-005 Born 3 3.349900139917942E-008 Born 4 2.039260718690586E-011 call CALCTMAT call CALCTMAT Born 0 2.273747326403518E-002 Born 1 2.270163141447187E-002 Born 2 3.583677450356035E-005 Born 3 3.349900139917942E-008 Born 4 2.039260718690586E-011 call CALCTMAT call CALCTMAT Born 0 2.273747326403518E-002 Born 1 2.270163141447187E-002 Born 2 3.583677450356035E-005 Born 3 3.349900139917942E-008 Born 4 2.039260718690586E-011 call CALCTMAT call CALCTMAT Born 0 2.273747326403518E-002 Born 1 2.270163141447187E-002 Born 2 3.583677450356035E-005 Born 3 3.349900139917942E-008 Born 4 2.039260718690586E-011 call CALCTMAT call CALCTMAT Born 0 2.273747326403518E-002 Born 1 2.270163141447187E-002 Born 2 3.583677450356035E-005 Born 3 3.349900139917942E-008 Born 4 2.039260718690586E-011 call CALCTMAT call CALCTMAT Born 0 2.273747326403518E-002 Born 1 2.270163141447187E-002 Born 2 3.583677450356035E-005 Born 3 3.349900139917942E-008 Born 4 2.039260718690586E-011 call CALCTMAT call gdyson end call gdyson call RHOVAL, iatom: 1 Born 0 1017.33848203761 Born 1 2.270163141447187E-002 Born 2 3.583677450356035E-005 Born 3 3.349900139917942E-008 Born 4 2.039260718690586E-011 end RHOVAL call RHOVAL, iatom: 2 Born 0 2.273747326403518E-002 Born 1 2.270163141447187E-002 Born 2 3.583677450356035E-005 Born 3 3.349900139917942E-008 Born 4 2.039260718690586E-011 end RHOVAL call RHOVAL, iatom: 3 Born 0 2.273747326403518E-002 Born 1 2.270163141447187E-002 Born 2 3.583677450356035E-005 Born 3 3.349900139917942E-008 Born 4 2.039260718690586E-011 end RHOVAL call RHOVAL, iatom: 4 Born 0 2.273747326403518E-002 Born 1 2.270163141447187E-002 Born 2 3.583677450356035E-005 Born 3 3.349900139917942E-008 Born 4 2.039260718690586E-011 end RHOVAL call RHOVAL, iatom: 5 Born 0 2.273747326403518E-002 Born 1 2.270163141447187E-002 Born 2 3.583677450356035E-005 Born 3 3.349900139917942E-008 Born 4 2.039260718690586E-011 end RHOVAL call RHOVAL, iatom: 6 Born 0 2.273747326403518E-002 Born 1 2.270163141447187E-002 Born 2 3.583677450356035E-005 Born 3 3.349900139917942E-008 Born 4 2.039260718690586E-011 end RHOVAL call RHOVAL, iatom: 7 Born 0 2.273747326403518E-002 Born 1 2.270163141447187E-002 Born 2 3.583677450356035E-005 Born 3 3.349900139917942E-008 Born 4 2.039260718690586E-011 end RHOVAL call RHOVAL, iatom: 8 Born 0 2.273747326403518E-002 Born 1 2.270163141447187E-002 Born 2 3.583677450356035E-005 Born 3 3.349900139917942E-008 Born 4 2.039260718690586E-011 end RHOVAL call RHOVAL, iatom: 9 Born 0 2.273747326403518E-002 Born 1 2.270163141447187E-002 Born 2 3.583677450356035E-005 Born 3 3.349900139917942E-008 Born 4 2.039260718690586E-011 end RHOVAL call RHOVAL, iatom: 10 Born 0 2.273747326403518E-002 Born 1 2.270163141447187E-002 Born 2 3.583677450356035E-005 Born 3 3.349900139917942E-008 Born 4 2.039260718690586E-011 end RHOVAL call RHOVAL, iatom: 11 Born 0 2.273747326403518E-002 Born 1 2.270163141447187E-002 Born 2 3.583677450356035E-005 Born 3 3.349900139917942E-008 Born 4 2.039260718690586E-011 end RHOVAL call RHOVAL, iatom: 12 Born 0 2.273747326403518E-002 Born 1 2.270163141447187E-002 Born 2 3.583677450356035E-005 Born 3 3.349900139917942E-008 Born 4 2.039260718690586E-011 end RHOVAL call RHOVAL, iatom: 13 Born 0 2.273747326403518E-002 Born 1 2.270163141447187E-002 Born 2 3.583677450356035E-005 Born 3 3.349900139917942E-008 Born 4 2.039260718690586E-011 end RHOVAL [energyloop] Energy ie= 13 call CALCTMAT Born 0 28.9828926205535 Born 1 2.285139899122647E-002 Born 2 3.635634692021026E-005 Born 3 3.416385335816417E-008 Born 4 2.088435908726201E-011 call CALCTMAT call CALCTMAT Born 0 2.288775776479682E-002 Born 1 2.285139899122647E-002 Born 2 3.635634692021026E-005 Born 3 3.416385335816417E-008 Born 4 2.088435908726201E-011 call CALCTMAT call CALCTMAT Born 0 2.288775776479682E-002 Born 1 2.285139899122647E-002 Born 2 3.635634692021026E-005 Born 3 3.416385335816417E-008 Born 4 2.088435908726201E-011 call CALCTMAT call CALCTMAT Born 0 2.288775776479682E-002 Born 1 2.285139899122647E-002 Born 2 3.635634692021026E-005 Born 3 3.416385335816417E-008 Born 4 2.088435908726201E-011 call CALCTMAT call CALCTMAT Born 0 2.288775776479682E-002 Born 1 2.285139899122647E-002 Born 2 3.635634692021026E-005 Born 3 3.416385335816417E-008 Born 4 2.088435908726201E-011 call CALCTMAT call CALCTMAT Born 0 2.288775776479682E-002 Born 1 2.285139899122647E-002 Born 2 3.635634692021026E-005 Born 3 3.416385335816417E-008 Born 4 2.088435908726201E-011 call CALCTMAT call CALCTMAT Born 0 2.288775776479682E-002 Born 1 2.285139899122647E-002 Born 2 3.635634692021026E-005 Born 3 3.416385335816417E-008 Born 4 2.088435908726201E-011 call CALCTMAT call CALCTMAT Born 0 2.288775776479682E-002 Born 1 2.285139899122647E-002 Born 2 3.635634692021026E-005 Born 3 3.416385335816417E-008 Born 4 2.088435908726201E-011 call CALCTMAT call CALCTMAT Born 0 2.288775776479682E-002 Born 1 2.285139899122647E-002 Born 2 3.635634692021026E-005 Born 3 3.416385335816417E-008 Born 4 2.088435908726201E-011 call CALCTMAT call CALCTMAT Born 0 2.288775776479682E-002 Born 1 2.285139899122647E-002 Born 2 3.635634692021026E-005 Born 3 3.416385335816417E-008 Born 4 2.088435908726201E-011 call CALCTMAT call CALCTMAT Born 0 2.288775776479682E-002 Born 1 2.285139899122647E-002 Born 2 3.635634692021026E-005 Born 3 3.416385335816417E-008 Born 4 2.088435908726201E-011 call CALCTMAT call CALCTMAT Born 0 2.288775776479682E-002 Born 1 2.285139899122647E-002 Born 2 3.635634692021026E-005 Born 3 3.416385335816417E-008 Born 4 2.088435908726201E-011 call CALCTMAT call CALCTMAT Born 0 2.288775776479682E-002 Born 1 2.285139899122647E-002 Born 2 3.635634692021026E-005 Born 3 3.416385335816417E-008 Born 4 2.088435908726201E-011 call CALCTMAT call gdyson end call gdyson call RHOVAL, iatom: 1 Born 0 988.150767974803 Born 1 2.285139899122647E-002 Born 2 3.635634692021026E-005 Born 3 3.416385335816417E-008 Born 4 2.088435908726201E-011 end RHOVAL call RHOVAL, iatom: 2 Born 0 2.288775776479682E-002 Born 1 2.285139899122647E-002 Born 2 3.635634692021026E-005 Born 3 3.416385335816417E-008 Born 4 2.088435908726201E-011 end RHOVAL call RHOVAL, iatom: 3 Born 0 2.288775776479682E-002 Born 1 2.285139899122647E-002 Born 2 3.635634692021026E-005 Born 3 3.416385335816417E-008 Born 4 2.088435908726201E-011 end RHOVAL call RHOVAL, iatom: 4 Born 0 2.288775776479682E-002 Born 1 2.285139899122647E-002 Born 2 3.635634692021026E-005 Born 3 3.416385335816417E-008 Born 4 2.088435908726201E-011 end RHOVAL call RHOVAL, iatom: 5 Born 0 2.288775776479682E-002 Born 1 2.285139899122647E-002 Born 2 3.635634692021026E-005 Born 3 3.416385335816417E-008 Born 4 2.088435908726201E-011 end RHOVAL call RHOVAL, iatom: 6 Born 0 2.288775776479682E-002 Born 1 2.285139899122647E-002 Born 2 3.635634692021026E-005 Born 3 3.416385335816417E-008 Born 4 2.088435908726201E-011 end RHOVAL call RHOVAL, iatom: 7 Born 0 2.288775776479682E-002 Born 1 2.285139899122647E-002 Born 2 3.635634692021026E-005 Born 3 3.416385335816417E-008 Born 4 2.088435908726201E-011 end RHOVAL call RHOVAL, iatom: 8 Born 0 2.288775776479682E-002 Born 1 2.285139899122647E-002 Born 2 3.635634692021026E-005 Born 3 3.416385335816417E-008 Born 4 2.088435908726201E-011 end RHOVAL call RHOVAL, iatom: 9 Born 0 2.288775776479682E-002 Born 1 2.285139899122647E-002 Born 2 3.635634692021026E-005 Born 3 3.416385335816417E-008 Born 4 2.088435908726201E-011 end RHOVAL call RHOVAL, iatom: 10 Born 0 2.288775776479682E-002 Born 1 2.285139899122647E-002 Born 2 3.635634692021026E-005 Born 3 3.416385335816417E-008 Born 4 2.088435908726201E-011 end RHOVAL call RHOVAL, iatom: 11 Born 0 2.288775776479682E-002 Born 1 2.285139899122647E-002 Born 2 3.635634692021026E-005 Born 3 3.416385335816417E-008 Born 4 2.088435908726201E-011 end RHOVAL call RHOVAL, iatom: 12 Born 0 2.288775776479682E-002 Born 1 2.285139899122647E-002 Born 2 3.635634692021026E-005 Born 3 3.416385335816417E-008 Born 4 2.088435908726201E-011 end RHOVAL call RHOVAL, iatom: 13 Born 0 2.288775776479682E-002 Born 1 2.285139899122647E-002 Born 2 3.635634692021026E-005 Born 3 3.416385335816417E-008 Born 4 2.088435908726201E-011 end RHOVAL [energyloop] Energy ie= 14 call CALCTMAT Born 0 29.9240717573365 Born 1 2.305640653847143E-002 Born 2 3.700217480736240E-005 Born 3 3.497261990815848E-008 Born 4 2.144945456724861E-011 call CALCTMAT call CALCTMAT Born 0 2.309340786734387E-002 Born 1 2.305640653847143E-002 Born 2 3.700217480736240E-005 Born 3 3.497261990815848E-008 Born 4 2.144945456724861E-011 call CALCTMAT call CALCTMAT Born 0 2.309340786734387E-002 Born 1 2.305640653847143E-002 Born 2 3.700217480736240E-005 Born 3 3.497261990815848E-008 Born 4 2.144945456724861E-011 call CALCTMAT call CALCTMAT Born 0 2.309340786734387E-002 Born 1 2.305640653847143E-002 Born 2 3.700217480736240E-005 Born 3 3.497261990815848E-008 Born 4 2.144945456724861E-011 call CALCTMAT call CALCTMAT Born 0 2.309340786734387E-002 Born 1 2.305640653847143E-002 Born 2 3.700217480736240E-005 Born 3 3.497261990815848E-008 Born 4 2.144945456724861E-011 call CALCTMAT call CALCTMAT Born 0 2.309340786734387E-002 Born 1 2.305640653847143E-002 Born 2 3.700217480736240E-005 Born 3 3.497261990815848E-008 Born 4 2.144945456724861E-011 call CALCTMAT call CALCTMAT Born 0 2.309340786734387E-002 Born 1 2.305640653847143E-002 Born 2 3.700217480736240E-005 Born 3 3.497261990815848E-008 Born 4 2.144945456724861E-011 call CALCTMAT call CALCTMAT Born 0 2.309340786734387E-002 Born 1 2.305640653847143E-002 Born 2 3.700217480736240E-005 Born 3 3.497261990815848E-008 Born 4 2.144945456724861E-011 call CALCTMAT call CALCTMAT Born 0 2.309340786734387E-002 Born 1 2.305640653847143E-002 Born 2 3.700217480736240E-005 Born 3 3.497261990815848E-008 Born 4 2.144945456724861E-011 call CALCTMAT call CALCTMAT Born 0 2.309340786734387E-002 Born 1 2.305640653847143E-002 Born 2 3.700217480736240E-005 Born 3 3.497261990815848E-008 Born 4 2.144945456724861E-011 call CALCTMAT call CALCTMAT Born 0 2.309340786734387E-002 Born 1 2.305640653847143E-002 Born 2 3.700217480736240E-005 Born 3 3.497261990815848E-008 Born 4 2.144945456724861E-011 call CALCTMAT call CALCTMAT Born 0 2.309340786734387E-002 Born 1 2.305640653847143E-002 Born 2 3.700217480736240E-005 Born 3 3.497261990815848E-008 Born 4 2.144945456724861E-011 call CALCTMAT call CALCTMAT Born 0 2.309340786734387E-002 Born 1 2.305640653847143E-002 Born 2 3.700217480736240E-005 Born 3 3.497261990815848E-008 Born 4 2.144945456724861E-011 call CALCTMAT call gdyson end call gdyson call RHOVAL, iatom: 1 Born 0 958.376598451187 Born 1 2.305640653847143E-002 Born 2 3.700217480736240E-005 Born 3 3.497261990815848E-008 Born 4 2.144945456724861E-011 end RHOVAL call RHOVAL, iatom: 2 Born 0 2.309340786734387E-002 Born 1 2.305640653847143E-002 Born 2 3.700217480736240E-005 Born 3 3.497261990815848E-008 Born 4 2.144945456724861E-011 end RHOVAL call RHOVAL, iatom: 3 Born 0 2.309340786734387E-002 Born 1 2.305640653847143E-002 Born 2 3.700217480736240E-005 Born 3 3.497261990815848E-008 Born 4 2.144945456724861E-011 end RHOVAL call RHOVAL, iatom: 4 Born 0 2.309340786734387E-002 Born 1 2.305640653847143E-002 Born 2 3.700217480736240E-005 Born 3 3.497261990815848E-008 Born 4 2.144945456724861E-011 end RHOVAL call RHOVAL, iatom: 5 Born 0 2.309340786734387E-002 Born 1 2.305640653847143E-002 Born 2 3.700217480736240E-005 Born 3 3.497261990815848E-008 Born 4 2.144945456724861E-011 end RHOVAL call RHOVAL, iatom: 6 Born 0 2.309340786734387E-002 Born 1 2.305640653847143E-002 Born 2 3.700217480736240E-005 Born 3 3.497261990815848E-008 Born 4 2.144945456724861E-011 end RHOVAL call RHOVAL, iatom: 7 Born 0 2.309340786734387E-002 Born 1 2.305640653847143E-002 Born 2 3.700217480736240E-005 Born 3 3.497261990815848E-008 Born 4 2.144945456724861E-011 end RHOVAL call RHOVAL, iatom: 8 Born 0 2.309340786734387E-002 Born 1 2.305640653847143E-002 Born 2 3.700217480736240E-005 Born 3 3.497261990815848E-008 Born 4 2.144945456724861E-011 end RHOVAL call RHOVAL, iatom: 9 Born 0 2.309340786734387E-002 Born 1 2.305640653847143E-002 Born 2 3.700217480736240E-005 Born 3 3.497261990815848E-008 Born 4 2.144945456724861E-011 end RHOVAL call RHOVAL, iatom: 10 Born 0 2.309340786734387E-002 Born 1 2.305640653847143E-002 Born 2 3.700217480736240E-005 Born 3 3.497261990815848E-008 Born 4 2.144945456724861E-011 end RHOVAL call RHOVAL, iatom: 11 Born 0 2.309340786734387E-002 Born 1 2.305640653847143E-002 Born 2 3.700217480736240E-005 Born 3 3.497261990815848E-008 Born 4 2.144945456724861E-011 end RHOVAL call RHOVAL, iatom: 12 Born 0 2.309340786734387E-002 Born 1 2.305640653847143E-002 Born 2 3.700217480736240E-005 Born 3 3.497261990815848E-008 Born 4 2.144945456724861E-011 end RHOVAL call RHOVAL, iatom: 13 Born 0 2.309340786734387E-002 Born 1 2.305640653847143E-002 Born 2 3.700217480736240E-005 Born 3 3.497261990815848E-008 Born 4 2.144945456724861E-011 end RHOVAL [energyloop] Energy ie= 15 call CALCTMAT Born 0 30.4402535153551 Born 1 2.332915824547561E-002 Born 2 3.779829043846856E-005 Born 3 3.595077576914698E-008 Born 4 2.215319894237272E-011 call CALCTMAT call CALCTMAT Born 0 2.336695163619678E-002 Born 1 2.332915824547561E-002 Born 2 3.779829043846856E-005 Born 3 3.595077576914698E-008 Born 4 2.215319894237272E-011 call CALCTMAT call CALCTMAT Born 0 2.336695163619678E-002 Born 1 2.332915824547561E-002 Born 2 3.779829043846856E-005 Born 3 3.595077576914698E-008 Born 4 2.215319894237272E-011 call CALCTMAT call CALCTMAT Born 0 2.336695163619678E-002 Born 1 2.332915824547561E-002 Born 2 3.779829043846856E-005 Born 3 3.595077576914698E-008 Born 4 2.215319894237272E-011 call CALCTMAT call CALCTMAT Born 0 2.336695163619678E-002 Born 1 2.332915824547561E-002 Born 2 3.779829043846856E-005 Born 3 3.595077576914698E-008 Born 4 2.215319894237272E-011 call CALCTMAT call CALCTMAT Born 0 2.336695163619678E-002 Born 1 2.332915824547561E-002 Born 2 3.779829043846856E-005 Born 3 3.595077576914698E-008 Born 4 2.215319894237272E-011 call CALCTMAT call CALCTMAT Born 0 2.336695163619678E-002 Born 1 2.332915824547561E-002 Born 2 3.779829043846856E-005 Born 3 3.595077576914698E-008 Born 4 2.215319894237272E-011 call CALCTMAT call CALCTMAT Born 0 2.336695163619678E-002 Born 1 2.332915824547561E-002 Born 2 3.779829043846856E-005 Born 3 3.595077576914698E-008 Born 4 2.215319894237272E-011 call CALCTMAT call CALCTMAT Born 0 2.336695163619678E-002 Born 1 2.332915824547561E-002 Born 2 3.779829043846856E-005 Born 3 3.595077576914698E-008 Born 4 2.215319894237272E-011 call CALCTMAT call CALCTMAT Born 0 2.336695163619678E-002 Born 1 2.332915824547561E-002 Born 2 3.779829043846856E-005 Born 3 3.595077576914698E-008 Born 4 2.215319894237272E-011 call CALCTMAT call CALCTMAT Born 0 2.336695163619678E-002 Born 1 2.332915824547561E-002 Born 2 3.779829043846856E-005 Born 3 3.595077576914698E-008 Born 4 2.215319894237272E-011 call CALCTMAT call CALCTMAT Born 0 2.336695163619678E-002 Born 1 2.332915824547561E-002 Born 2 3.779829043846856E-005 Born 3 3.595077576914698E-008 Born 4 2.215319894237272E-011 call CALCTMAT call CALCTMAT Born 0 2.336695163619678E-002 Born 1 2.332915824547561E-002 Born 2 3.779829043846856E-005 Born 3 3.595077576914698E-008 Born 4 2.215319894237272E-011 call CALCTMAT call gdyson end call gdyson call RHOVAL, iatom: 1 Born 0 928.580911178711 Born 1 2.332915824547561E-002 Born 2 3.779829043846856E-005 Born 3 3.595077576914698E-008 Born 4 2.215319894237272E-011 end RHOVAL call RHOVAL, iatom: 2 Born 0 2.336695163619678E-002 Born 1 2.332915824547561E-002 Born 2 3.779829043846856E-005 Born 3 3.595077576914698E-008 Born 4 2.215319894237272E-011 end RHOVAL call RHOVAL, iatom: 3 Born 0 2.336695163619678E-002 Born 1 2.332915824547561E-002 Born 2 3.779829043846856E-005 Born 3 3.595077576914698E-008 Born 4 2.215319894237272E-011 end RHOVAL call RHOVAL, iatom: 4 Born 0 2.336695163619678E-002 Born 1 2.332915824547561E-002 Born 2 3.779829043846856E-005 Born 3 3.595077576914698E-008 Born 4 2.215319894237272E-011 end RHOVAL call RHOVAL, iatom: 5 Born 0 2.336695163619678E-002 Born 1 2.332915824547561E-002 Born 2 3.779829043846856E-005 Born 3 3.595077576914698E-008 Born 4 2.215319894237272E-011 end RHOVAL call RHOVAL, iatom: 6 Born 0 2.336695163619678E-002 Born 1 2.332915824547561E-002 Born 2 3.779829043846856E-005 Born 3 3.595077576914698E-008 Born 4 2.215319894237272E-011 end RHOVAL call RHOVAL, iatom: 7 Born 0 2.336695163619678E-002 Born 1 2.332915824547561E-002 Born 2 3.779829043846856E-005 Born 3 3.595077576914698E-008 Born 4 2.215319894237272E-011 end RHOVAL call RHOVAL, iatom: 8 Born 0 2.336695163619678E-002 Born 1 2.332915824547561E-002 Born 2 3.779829043846856E-005 Born 3 3.595077576914698E-008 Born 4 2.215319894237272E-011 end RHOVAL call RHOVAL, iatom: 9 Born 0 2.336695163619678E-002 Born 1 2.332915824547561E-002 Born 2 3.779829043846856E-005 Born 3 3.595077576914698E-008 Born 4 2.215319894237272E-011 end RHOVAL call RHOVAL, iatom: 10 Born 0 2.336695163619678E-002 Born 1 2.332915824547561E-002 Born 2 3.779829043846856E-005 Born 3 3.595077576914698E-008 Born 4 2.215319894237272E-011 end RHOVAL call RHOVAL, iatom: 11 Born 0 2.336695163619678E-002 Born 1 2.332915824547561E-002 Born 2 3.779829043846856E-005 Born 3 3.595077576914698E-008 Born 4 2.215319894237272E-011 end RHOVAL call RHOVAL, iatom: 12 Born 0 2.336695163619678E-002 Born 1 2.332915824547561E-002 Born 2 3.779829043846856E-005 Born 3 3.595077576914698E-008 Born 4 2.215319894237272E-011 end RHOVAL call RHOVAL, iatom: 13 Born 0 2.336695163619678E-002 Born 1 2.332915824547561E-002 Born 2 3.779829043846856E-005 Born 3 3.595077576914698E-008 Born 4 2.215319894237272E-011 end RHOVAL [energyloop] Energy ie= 16 call CALCTMAT Born 0 30.6035676690932 Born 1 2.368327092857318E-002 Born 2 3.877171402237986E-005 Born 3 3.712759326269422E-008 Born 4 2.296189014107679E-011 call CALCTMAT call CALCTMAT Born 0 2.372203270471407E-002 Born 1 2.368327092857318E-002 Born 2 3.877171402237986E-005 Born 3 3.712759326269422E-008 Born 4 2.296189014107679E-011 call CALCTMAT call CALCTMAT Born 0 2.372203270471407E-002 Born 1 2.368327092857318E-002 Born 2 3.877171402237986E-005 Born 3 3.712759326269422E-008 Born 4 2.296189014107679E-011 call CALCTMAT call CALCTMAT Born 0 2.372203270471407E-002 Born 1 2.368327092857318E-002 Born 2 3.877171402237986E-005 Born 3 3.712759326269422E-008 Born 4 2.296189014107679E-011 call CALCTMAT call CALCTMAT Born 0 2.372203270471407E-002 Born 1 2.368327092857318E-002 Born 2 3.877171402237986E-005 Born 3 3.712759326269422E-008 Born 4 2.296189014107679E-011 call CALCTMAT call CALCTMAT Born 0 2.372203270471407E-002 Born 1 2.368327092857318E-002 Born 2 3.877171402237986E-005 Born 3 3.712759326269422E-008 Born 4 2.296189014107679E-011 call CALCTMAT call CALCTMAT Born 0 2.372203270471407E-002 Born 1 2.368327092857318E-002 Born 2 3.877171402237986E-005 Born 3 3.712759326269422E-008 Born 4 2.296189014107679E-011 call CALCTMAT call CALCTMAT Born 0 2.372203270471407E-002 Born 1 2.368327092857318E-002 Born 2 3.877171402237986E-005 Born 3 3.712759326269422E-008 Born 4 2.296189014107679E-011 call CALCTMAT call CALCTMAT Born 0 2.372203270471407E-002 Born 1 2.368327092857318E-002 Born 2 3.877171402237986E-005 Born 3 3.712759326269422E-008 Born 4 2.296189014107679E-011 call CALCTMAT call CALCTMAT Born 0 2.372203270471407E-002 Born 1 2.368327092857318E-002 Born 2 3.877171402237986E-005 Born 3 3.712759326269422E-008 Born 4 2.296189014107679E-011 call CALCTMAT call CALCTMAT Born 0 2.372203270471407E-002 Born 1 2.368327092857318E-002 Born 2 3.877171402237986E-005 Born 3 3.712759326269422E-008 Born 4 2.296189014107679E-011 call CALCTMAT call CALCTMAT Born 0 2.372203270471407E-002 Born 1 2.368327092857318E-002 Born 2 3.877171402237986E-005 Born 3 3.712759326269422E-008 Born 4 2.296189014107679E-011 call CALCTMAT call CALCTMAT Born 0 2.372203270471407E-002 Born 1 2.368327092857318E-002 Born 2 3.877171402237986E-005 Born 3 3.712759326269422E-008 Born 4 2.296189014107679E-011 call CALCTMAT call gdyson end call gdyson call RHOVAL, iatom: 1 Born 0 899.285849676012 Born 1 2.368327092857318E-002 Born 2 3.877171402237986E-005 Born 3 3.712759326269422E-008 Born 4 2.296189014107679E-011 end RHOVAL call RHOVAL, iatom: 2 Born 0 2.372203270471407E-002 Born 1 2.368327092857318E-002 Born 2 3.877171402237986E-005 Born 3 3.712759326269422E-008 Born 4 2.296189014107679E-011 end RHOVAL call RHOVAL, iatom: 3 Born 0 2.372203270471407E-002 Born 1 2.368327092857318E-002 Born 2 3.877171402237986E-005 Born 3 3.712759326269422E-008 Born 4 2.296189014107679E-011 end RHOVAL call RHOVAL, iatom: 4 Born 0 2.372203270471407E-002 Born 1 2.368327092857318E-002 Born 2 3.877171402237986E-005 Born 3 3.712759326269422E-008 Born 4 2.296189014107679E-011 end RHOVAL call RHOVAL, iatom: 5 Born 0 2.372203270471407E-002 Born 1 2.368327092857318E-002 Born 2 3.877171402237986E-005 Born 3 3.712759326269422E-008 Born 4 2.296189014107679E-011 end RHOVAL call RHOVAL, iatom: 6 Born 0 2.372203270471407E-002 Born 1 2.368327092857318E-002 Born 2 3.877171402237986E-005 Born 3 3.712759326269422E-008 Born 4 2.296189014107679E-011 end RHOVAL call RHOVAL, iatom: 7 Born 0 2.372203270471407E-002 Born 1 2.368327092857318E-002 Born 2 3.877171402237986E-005 Born 3 3.712759326269422E-008 Born 4 2.296189014107679E-011 end RHOVAL call RHOVAL, iatom: 8 Born 0 2.372203270471407E-002 Born 1 2.368327092857318E-002 Born 2 3.877171402237986E-005 Born 3 3.712759326269422E-008 Born 4 2.296189014107679E-011 end RHOVAL call RHOVAL, iatom: 9 Born 0 2.372203270471407E-002 Born 1 2.368327092857318E-002 Born 2 3.877171402237986E-005 Born 3 3.712759326269422E-008 Born 4 2.296189014107679E-011 end RHOVAL call RHOVAL, iatom: 10 Born 0 2.372203270471407E-002 Born 1 2.368327092857318E-002 Born 2 3.877171402237986E-005 Born 3 3.712759326269422E-008 Born 4 2.296189014107679E-011 end RHOVAL call RHOVAL, iatom: 11 Born 0 2.372203270471407E-002 Born 1 2.368327092857318E-002 Born 2 3.877171402237986E-005 Born 3 3.712759326269422E-008 Born 4 2.296189014107679E-011 end RHOVAL call RHOVAL, iatom: 12 Born 0 2.372203270471407E-002 Born 1 2.368327092857318E-002 Born 2 3.877171402237986E-005 Born 3 3.712759326269422E-008 Born 4 2.296189014107679E-011 end RHOVAL call RHOVAL, iatom: 13 Born 0 2.372203270471407E-002 Born 1 2.368327092857318E-002 Born 2 3.877171402237986E-005 Born 3 3.712759326269422E-008 Born 4 2.296189014107679E-011 end RHOVAL [energyloop] Energy ie= 17 call CALCTMAT Born 0 30.5071936317263 Born 1 2.413288572125716E-002 Born 2 3.995167935605616E-005 Born 3 3.853517749806701E-008 Born 4 2.395339054999788E-011 call CALCTMAT call CALCTMAT Born 0 2.417282118041591E-002 Born 1 2.413288572125716E-002 Born 2 3.995167935605616E-005 Born 3 3.853517749806701E-008 Born 4 2.395339054999788E-011 call CALCTMAT call CALCTMAT Born 0 2.417282118041591E-002 Born 1 2.413288572125716E-002 Born 2 3.995167935605616E-005 Born 3 3.853517749806701E-008 Born 4 2.395339054999788E-011 call CALCTMAT call CALCTMAT Born 0 2.417282118041591E-002 Born 1 2.413288572125716E-002 Born 2 3.995167935605616E-005 Born 3 3.853517749806701E-008 Born 4 2.395339054999788E-011 call CALCTMAT call CALCTMAT Born 0 2.417282118041591E-002 Born 1 2.413288572125716E-002 Born 2 3.995167935605616E-005 Born 3 3.853517749806701E-008 Born 4 2.395339054999788E-011 call CALCTMAT call CALCTMAT Born 0 2.417282118041591E-002 Born 1 2.413288572125716E-002 Born 2 3.995167935605616E-005 Born 3 3.853517749806701E-008 Born 4 2.395339054999788E-011 call CALCTMAT call CALCTMAT Born 0 2.417282118041591E-002 Born 1 2.413288572125716E-002 Born 2 3.995167935605616E-005 Born 3 3.853517749806701E-008 Born 4 2.395339054999788E-011 call CALCTMAT call CALCTMAT Born 0 2.417282118041591E-002 Born 1 2.413288572125716E-002 Born 2 3.995167935605616E-005 Born 3 3.853517749806701E-008 Born 4 2.395339054999788E-011 call CALCTMAT call CALCTMAT Born 0 2.417282118041591E-002 Born 1 2.413288572125716E-002 Born 2 3.995167935605616E-005 Born 3 3.853517749806701E-008 Born 4 2.395339054999788E-011 call CALCTMAT call CALCTMAT Born 0 2.417282118041591E-002 Born 1 2.413288572125716E-002 Born 2 3.995167935605616E-005 Born 3 3.853517749806701E-008 Born 4 2.395339054999788E-011 call CALCTMAT call CALCTMAT Born 0 2.417282118041591E-002 Born 1 2.413288572125716E-002 Born 2 3.995167935605616E-005 Born 3 3.853517749806701E-008 Born 4 2.395339054999788E-011 call CALCTMAT call CALCTMAT Born 0 2.417282118041591E-002 Born 1 2.413288572125716E-002 Born 2 3.995167935605616E-005 Born 3 3.853517749806701E-008 Born 4 2.395339054999788E-011 call CALCTMAT call CALCTMAT Born 0 2.417282118041591E-002 Born 1 2.413288572125716E-002 Born 2 3.995167935605616E-005 Born 3 3.853517749806701E-008 Born 4 2.395339054999788E-011 call CALCTMAT call gdyson end call gdyson call RHOVAL, iatom: 1 Born 0 870.941856925731 Born 1 2.413288572125716E-002 Born 2 3.995167935605616E-005 Born 3 3.853517749806701E-008 Born 4 2.395339054999788E-011 end RHOVAL call RHOVAL, iatom: 2 Born 0 2.417282118041591E-002 Born 1 2.413288572125716E-002 Born 2 3.995167935605616E-005 Born 3 3.853517749806701E-008 Born 4 2.395339054999788E-011 end RHOVAL call RHOVAL, iatom: 3 Born 0 2.417282118041591E-002 Born 1 2.413288572125716E-002 Born 2 3.995167935605616E-005 Born 3 3.853517749806701E-008 Born 4 2.395339054999788E-011 end RHOVAL call RHOVAL, iatom: 4 Born 0 2.417282118041591E-002 Born 1 2.413288572125716E-002 Born 2 3.995167935605616E-005 Born 3 3.853517749806701E-008 Born 4 2.395339054999788E-011 end RHOVAL call RHOVAL, iatom: 5 Born 0 2.417282118041591E-002 Born 1 2.413288572125716E-002 Born 2 3.995167935605616E-005 Born 3 3.853517749806701E-008 Born 4 2.395339054999788E-011 end RHOVAL call RHOVAL, iatom: 6 Born 0 2.417282118041591E-002 Born 1 2.413288572125716E-002 Born 2 3.995167935605616E-005 Born 3 3.853517749806701E-008 Born 4 2.395339054999788E-011 end RHOVAL call RHOVAL, iatom: 7 Born 0 2.417282118041591E-002 Born 1 2.413288572125716E-002 Born 2 3.995167935605616E-005 Born 3 3.853517749806701E-008 Born 4 2.395339054999788E-011 end RHOVAL call RHOVAL, iatom: 8 Born 0 2.417282118041591E-002 Born 1 2.413288572125716E-002 Born 2 3.995167935605616E-005 Born 3 3.853517749806701E-008 Born 4 2.395339054999788E-011 end RHOVAL call RHOVAL, iatom: 9 Born 0 2.417282118041591E-002 Born 1 2.413288572125716E-002 Born 2 3.995167935605616E-005 Born 3 3.853517749806701E-008 Born 4 2.395339054999788E-011 end RHOVAL call RHOVAL, iatom: 10 Born 0 2.417282118041591E-002 Born 1 2.413288572125716E-002 Born 2 3.995167935605616E-005 Born 3 3.853517749806701E-008 Born 4 2.395339054999788E-011 end RHOVAL call RHOVAL, iatom: 11 Born 0 2.417282118041591E-002 Born 1 2.413288572125716E-002 Born 2 3.995167935605616E-005 Born 3 3.853517749806701E-008 Born 4 2.395339054999788E-011 end RHOVAL call RHOVAL, iatom: 12 Born 0 2.417282118041591E-002 Born 1 2.413288572125716E-002 Born 2 3.995167935605616E-005 Born 3 3.853517749806701E-008 Born 4 2.395339054999788E-011 end RHOVAL call RHOVAL, iatom: 13 Born 0 2.417282118041591E-002 Born 1 2.413288572125716E-002 Born 2 3.995167935605616E-005 Born 3 3.853517749806701E-008 Born 4 2.395339054999788E-011 end RHOVAL [energyloop] Energy ie= 18 call CALCTMAT Born 0 30.2306983899087 Born 1 2.469136735217075E-002 Born 2 4.136761149094126E-005 Born 3 4.020695420915253E-008 Born 4 2.512230548343768E-011 call CALCTMAT call CALCTMAT Born 0 2.473271089078236E-002 Born 1 2.469136735217075E-002 Born 2 4.136761149094126E-005 Born 3 4.020695420915253E-008 Born 4 2.512230548343768E-011 call CALCTMAT call CALCTMAT Born 0 2.473271089078236E-002 Born 1 2.469136735217075E-002 Born 2 4.136761149094126E-005 Born 3 4.020695420915253E-008 Born 4 2.512230548343768E-011 call CALCTMAT call CALCTMAT Born 0 2.473271089078236E-002 Born 1 2.469136735217075E-002 Born 2 4.136761149094126E-005 Born 3 4.020695420915253E-008 Born 4 2.512230548343768E-011 call CALCTMAT call CALCTMAT Born 0 2.473271089078236E-002 Born 1 2.469136735217075E-002 Born 2 4.136761149094126E-005 Born 3 4.020695420915253E-008 Born 4 2.512230548343768E-011 call CALCTMAT call CALCTMAT Born 0 2.473271089078236E-002 Born 1 2.469136735217075E-002 Born 2 4.136761149094126E-005 Born 3 4.020695420915253E-008 Born 4 2.512230548343768E-011 call CALCTMAT call CALCTMAT Born 0 2.473271089078236E-002 Born 1 2.469136735217075E-002 Born 2 4.136761149094126E-005 Born 3 4.020695420915253E-008 Born 4 2.512230548343768E-011 call CALCTMAT call CALCTMAT Born 0 2.473271089078236E-002 Born 1 2.469136735217075E-002 Born 2 4.136761149094126E-005 Born 3 4.020695420915253E-008 Born 4 2.512230548343768E-011 call CALCTMAT call CALCTMAT Born 0 2.473271089078236E-002 Born 1 2.469136735217075E-002 Born 2 4.136761149094126E-005 Born 3 4.020695420915253E-008 Born 4 2.512230548343768E-011 call CALCTMAT call CALCTMAT Born 0 2.473271089078236E-002 Born 1 2.469136735217075E-002 Born 2 4.136761149094126E-005 Born 3 4.020695420915253E-008 Born 4 2.512230548343768E-011 call CALCTMAT call CALCTMAT Born 0 2.473271089078236E-002 Born 1 2.469136735217075E-002 Born 2 4.136761149094126E-005 Born 3 4.020695420915253E-008 Born 4 2.512230548343768E-011 call CALCTMAT call CALCTMAT Born 0 2.473271089078236E-002 Born 1 2.469136735217075E-002 Born 2 4.136761149094126E-005 Born 3 4.020695420915253E-008 Born 4 2.512230548343768E-011 call CALCTMAT call CALCTMAT Born 0 2.473271089078236E-002 Born 1 2.469136735217075E-002 Born 2 4.136761149094126E-005 Born 3 4.020695420915253E-008 Born 4 2.512230548343768E-011 call CALCTMAT call gdyson end call gdyson call RHOVAL, iatom: 1 Born 0 843.887033045968 Born 1 2.469136735217075E-002 Born 2 4.136761149094126E-005 Born 3 4.020695420915253E-008 Born 4 2.512230548343768E-011 end RHOVAL call RHOVAL, iatom: 2 Born 0 2.473271089078236E-002 Born 1 2.469136735217075E-002 Born 2 4.136761149094126E-005 Born 3 4.020695420915253E-008 Born 4 2.512230548343768E-011 end RHOVAL call RHOVAL, iatom: 3 Born 0 2.473271089078236E-002 Born 1 2.469136735217075E-002 Born 2 4.136761149094126E-005 Born 3 4.020695420915253E-008 Born 4 2.512230548343768E-011 end RHOVAL call RHOVAL, iatom: 4 Born 0 2.473271089078236E-002 Born 1 2.469136735217075E-002 Born 2 4.136761149094126E-005 Born 3 4.020695420915253E-008 Born 4 2.512230548343768E-011 end RHOVAL call RHOVAL, iatom: 5 Born 0 2.473271089078236E-002 Born 1 2.469136735217075E-002 Born 2 4.136761149094126E-005 Born 3 4.020695420915253E-008 Born 4 2.512230548343768E-011 end RHOVAL call RHOVAL, iatom: 6 Born 0 2.473271089078236E-002 Born 1 2.469136735217075E-002 Born 2 4.136761149094126E-005 Born 3 4.020695420915253E-008 Born 4 2.512230548343768E-011 end RHOVAL call RHOVAL, iatom: 7 Born 0 2.473271089078236E-002 Born 1 2.469136735217075E-002 Born 2 4.136761149094126E-005 Born 3 4.020695420915253E-008 Born 4 2.512230548343768E-011 end RHOVAL call RHOVAL, iatom: 8 Born 0 2.473271089078236E-002 Born 1 2.469136735217075E-002 Born 2 4.136761149094126E-005 Born 3 4.020695420915253E-008 Born 4 2.512230548343768E-011 end RHOVAL call RHOVAL, iatom: 9 Born 0 2.473271089078236E-002 Born 1 2.469136735217075E-002 Born 2 4.136761149094126E-005 Born 3 4.020695420915253E-008 Born 4 2.512230548343768E-011 end RHOVAL call RHOVAL, iatom: 10 Born 0 2.473271089078236E-002 Born 1 2.469136735217075E-002 Born 2 4.136761149094126E-005 Born 3 4.020695420915253E-008 Born 4 2.512230548343768E-011 end RHOVAL call RHOVAL, iatom: 11 Born 0 2.473271089078236E-002 Born 1 2.469136735217075E-002 Born 2 4.136761149094126E-005 Born 3 4.020695420915253E-008 Born 4 2.512230548343768E-011 end RHOVAL call RHOVAL, iatom: 12 Born 0 2.473271089078236E-002 Born 1 2.469136735217075E-002 Born 2 4.136761149094126E-005 Born 3 4.020695420915253E-008 Born 4 2.512230548343768E-011 end RHOVAL call RHOVAL, iatom: 13 Born 0 2.473271089078236E-002 Born 1 2.469136735217075E-002 Born 2 4.136761149094126E-005 Born 3 4.020695420915253E-008 Born 4 2.512230548343768E-011 end RHOVAL [energyloop] Energy ie= 19 call CALCTMAT Born 0 29.7683050898536 Born 1 2.536872765665682E-002 Born 2 4.304475346934346E-005 Born 3 4.217314763663487E-008 Born 4 2.648332560279625E-011 call CALCTMAT call CALCTMAT Born 0 2.541173851239215E-002 Born 1 2.536872765665682E-002 Born 2 4.304475346934346E-005 Born 3 4.217314763663487E-008 Born 4 2.648332560279625E-011 call CALCTMAT call CALCTMAT Born 0 2.541173851239215E-002 Born 1 2.536872765665682E-002 Born 2 4.304475346934346E-005 Born 3 4.217314763663487E-008 Born 4 2.648332560279625E-011 call CALCTMAT call CALCTMAT Born 0 2.541173851239215E-002 Born 1 2.536872765665682E-002 Born 2 4.304475346934346E-005 Born 3 4.217314763663487E-008 Born 4 2.648332560279625E-011 call CALCTMAT call CALCTMAT Born 0 2.541173851239215E-002 Born 1 2.536872765665682E-002 Born 2 4.304475346934346E-005 Born 3 4.217314763663487E-008 Born 4 2.648332560279625E-011 call CALCTMAT call CALCTMAT Born 0 2.541173851239215E-002 Born 1 2.536872765665682E-002 Born 2 4.304475346934346E-005 Born 3 4.217314763663487E-008 Born 4 2.648332560279625E-011 call CALCTMAT call CALCTMAT Born 0 2.541173851239215E-002 Born 1 2.536872765665682E-002 Born 2 4.304475346934346E-005 Born 3 4.217314763663487E-008 Born 4 2.648332560279625E-011 call CALCTMAT call CALCTMAT Born 0 2.541173851239215E-002 Born 1 2.536872765665682E-002 Born 2 4.304475346934346E-005 Born 3 4.217314763663487E-008 Born 4 2.648332560279625E-011 call CALCTMAT call CALCTMAT Born 0 2.541173851239215E-002 Born 1 2.536872765665682E-002 Born 2 4.304475346934346E-005 Born 3 4.217314763663487E-008 Born 4 2.648332560279625E-011 call CALCTMAT call CALCTMAT Born 0 2.541173851239215E-002 Born 1 2.536872765665682E-002 Born 2 4.304475346934346E-005 Born 3 4.217314763663487E-008 Born 4 2.648332560279625E-011 call CALCTMAT call CALCTMAT Born 0 2.541173851239215E-002 Born 1 2.536872765665682E-002 Born 2 4.304475346934346E-005 Born 3 4.217314763663487E-008 Born 4 2.648332560279625E-011 call CALCTMAT call CALCTMAT Born 0 2.541173851239215E-002 Born 1 2.536872765665682E-002 Born 2 4.304475346934346E-005 Born 3 4.217314763663487E-008 Born 4 2.648332560279625E-011 call CALCTMAT call CALCTMAT Born 0 2.541173851239215E-002 Born 1 2.536872765665682E-002 Born 2 4.304475346934346E-005 Born 3 4.217314763663487E-008 Born 4 2.648332560279625E-011 call CALCTMAT call gdyson end call gdyson call RHOVAL, iatom: 1 Born 0 818.287839282128 Born 1 2.536872765665682E-002 Born 2 4.304475346934346E-005 Born 3 4.217314763663487E-008 Born 4 2.648332560279625E-011 end RHOVAL call RHOVAL, iatom: 2 Born 0 2.541173851239215E-002 Born 1 2.536872765665682E-002 Born 2 4.304475346934346E-005 Born 3 4.217314763663487E-008 Born 4 2.648332560279625E-011 end RHOVAL call RHOVAL, iatom: 3 Born 0 2.541173851239215E-002 Born 1 2.536872765665682E-002 Born 2 4.304475346934346E-005 Born 3 4.217314763663487E-008 Born 4 2.648332560279625E-011 end RHOVAL call RHOVAL, iatom: 4 Born 0 2.541173851239215E-002 Born 1 2.536872765665682E-002 Born 2 4.304475346934346E-005 Born 3 4.217314763663487E-008 Born 4 2.648332560279625E-011 end RHOVAL call RHOVAL, iatom: 5 Born 0 2.541173851239215E-002 Born 1 2.536872765665682E-002 Born 2 4.304475346934346E-005 Born 3 4.217314763663487E-008 Born 4 2.648332560279625E-011 end RHOVAL call RHOVAL, iatom: 6 Born 0 2.541173851239215E-002 Born 1 2.536872765665682E-002 Born 2 4.304475346934346E-005 Born 3 4.217314763663487E-008 Born 4 2.648332560279625E-011 end RHOVAL call RHOVAL, iatom: 7 Born 0 2.541173851239215E-002 Born 1 2.536872765665682E-002 Born 2 4.304475346934346E-005 Born 3 4.217314763663487E-008 Born 4 2.648332560279625E-011 end RHOVAL call RHOVAL, iatom: 8 Born 0 2.541173851239215E-002 Born 1 2.536872765665682E-002 Born 2 4.304475346934346E-005 Born 3 4.217314763663487E-008 Born 4 2.648332560279625E-011 end RHOVAL call RHOVAL, iatom: 9 Born 0 2.541173851239215E-002 Born 1 2.536872765665682E-002 Born 2 4.304475346934346E-005 Born 3 4.217314763663487E-008 Born 4 2.648332560279625E-011 end RHOVAL call RHOVAL, iatom: 10 Born 0 2.541173851239215E-002 Born 1 2.536872765665682E-002 Born 2 4.304475346934346E-005 Born 3 4.217314763663487E-008 Born 4 2.648332560279625E-011 end RHOVAL call RHOVAL, iatom: 11 Born 0 2.541173851239215E-002 Born 1 2.536872765665682E-002 Born 2 4.304475346934346E-005 Born 3 4.217314763663487E-008 Born 4 2.648332560279625E-011 end RHOVAL call RHOVAL, iatom: 12 Born 0 2.541173851239215E-002 Born 1 2.536872765665682E-002 Born 2 4.304475346934346E-005 Born 3 4.217314763663487E-008 Born 4 2.648332560279625E-011 end RHOVAL call RHOVAL, iatom: 13 Born 0 2.541173851239215E-002 Born 1 2.536872765665682E-002 Born 2 4.304475346934346E-005 Born 3 4.217314763663487E-008 Born 4 2.648332560279625E-011 end RHOVAL [energyloop] Energy ie= 20 call CALCTMAT Born 0 28.9915849751607 Born 1 2.616696386259944E-002 Born 2 4.499570607541087E-005 Born 3 4.445231557709596E-008 Born 4 2.804096322879859E-011 call CALCTMAT call CALCTMAT Born 0 2.621191339316095E-002 Born 1 2.616696386259944E-002 Born 2 4.499570607541087E-005 Born 3 4.445231557709596E-008 Born 4 2.804096322879859E-011 call CALCTMAT call CALCTMAT Born 0 2.621191339316095E-002 Born 1 2.616696386259944E-002 Born 2 4.499570607541087E-005 Born 3 4.445231557709596E-008 Born 4 2.804096322879859E-011 call CALCTMAT call CALCTMAT Born 0 2.621191339316095E-002 Born 1 2.616696386259944E-002 Born 2 4.499570607541087E-005 Born 3 4.445231557709596E-008 Born 4 2.804096322879859E-011 call CALCTMAT call CALCTMAT Born 0 2.621191339316095E-002 Born 1 2.616696386259944E-002 Born 2 4.499570607541087E-005 Born 3 4.445231557709596E-008 Born 4 2.804096322879859E-011 call CALCTMAT call CALCTMAT Born 0 2.621191339316095E-002 Born 1 2.616696386259944E-002 Born 2 4.499570607541087E-005 Born 3 4.445231557709596E-008 Born 4 2.804096322879859E-011 call CALCTMAT call CALCTMAT Born 0 2.621191339316095E-002 Born 1 2.616696386259944E-002 Born 2 4.499570607541087E-005 Born 3 4.445231557709596E-008 Born 4 2.804096322879859E-011 call CALCTMAT call CALCTMAT Born 0 2.621191339316095E-002 Born 1 2.616696386259944E-002 Born 2 4.499570607541087E-005 Born 3 4.445231557709596E-008 Born 4 2.804096322879859E-011 call CALCTMAT call CALCTMAT Born 0 2.621191339316095E-002 Born 1 2.616696386259944E-002 Born 2 4.499570607541087E-005 Born 3 4.445231557709596E-008 Born 4 2.804096322879859E-011 call CALCTMAT call CALCTMAT Born 0 2.621191339316095E-002 Born 1 2.616696386259944E-002 Born 2 4.499570607541087E-005 Born 3 4.445231557709596E-008 Born 4 2.804096322879859E-011 call CALCTMAT call CALCTMAT Born 0 2.621191339316095E-002 Born 1 2.616696386259944E-002 Born 2 4.499570607541087E-005 Born 3 4.445231557709596E-008 Born 4 2.804096322879859E-011 call CALCTMAT call CALCTMAT Born 0 2.621191339316095E-002 Born 1 2.616696386259944E-002 Born 2 4.499570607541087E-005 Born 3 4.445231557709596E-008 Born 4 2.804096322879859E-011 call CALCTMAT call CALCTMAT Born 0 2.621191339316095E-002 Born 1 2.616696386259944E-002 Born 2 4.499570607541087E-005 Born 3 4.445231557709596E-008 Born 4 2.804096322879859E-011 call CALCTMAT call gdyson end call gdyson call RHOVAL, iatom: 1 Born 0 794.055257200106 Born 1 2.616696386259944E-002 Born 2 4.499570607541087E-005 Born 3 4.445231557709596E-008 Born 4 2.804096322879859E-011 end RHOVAL call RHOVAL, iatom: 2 Born 0 2.621191339316095E-002 Born 1 2.616696386259944E-002 Born 2 4.499570607541087E-005 Born 3 4.445231557709596E-008 Born 4 2.804096322879859E-011 end RHOVAL call RHOVAL, iatom: 3 Born 0 2.621191339316095E-002 Born 1 2.616696386259944E-002 Born 2 4.499570607541087E-005 Born 3 4.445231557709596E-008 Born 4 2.804096322879859E-011 end RHOVAL call RHOVAL, iatom: 4 Born 0 2.621191339316095E-002 Born 1 2.616696386259944E-002 Born 2 4.499570607541087E-005 Born 3 4.445231557709596E-008 Born 4 2.804096322879859E-011 end RHOVAL call RHOVAL, iatom: 5 Born 0 2.621191339316095E-002 Born 1 2.616696386259944E-002 Born 2 4.499570607541087E-005 Born 3 4.445231557709596E-008 Born 4 2.804096322879859E-011 end RHOVAL call RHOVAL, iatom: 6 Born 0 2.621191339316095E-002 Born 1 2.616696386259944E-002 Born 2 4.499570607541087E-005 Born 3 4.445231557709596E-008 Born 4 2.804096322879859E-011 end RHOVAL call RHOVAL, iatom: 7 Born 0 2.621191339316095E-002 Born 1 2.616696386259944E-002 Born 2 4.499570607541087E-005 Born 3 4.445231557709596E-008 Born 4 2.804096322879859E-011 end RHOVAL call RHOVAL, iatom: 8 Born 0 2.621191339316095E-002 Born 1 2.616696386259944E-002 Born 2 4.499570607541087E-005 Born 3 4.445231557709596E-008 Born 4 2.804096322879859E-011 end RHOVAL call RHOVAL, iatom: 9 Born 0 2.621191339316095E-002 Born 1 2.616696386259944E-002 Born 2 4.499570607541087E-005 Born 3 4.445231557709596E-008 Born 4 2.804096322879859E-011 end RHOVAL call RHOVAL, iatom: 10 Born 0 2.621191339316095E-002 Born 1 2.616696386259944E-002 Born 2 4.499570607541087E-005 Born 3 4.445231557709596E-008 Born 4 2.804096322879859E-011 end RHOVAL call RHOVAL, iatom: 11 Born 0 2.621191339316095E-002 Born 1 2.616696386259944E-002 Born 2 4.499570607541087E-005 Born 3 4.445231557709596E-008 Born 4 2.804096322879859E-011 end RHOVAL call RHOVAL, iatom: 12 Born 0 2.621191339316095E-002 Born 1 2.616696386259944E-002 Born 2 4.499570607541087E-005 Born 3 4.445231557709596E-008 Born 4 2.804096322879859E-011 end RHOVAL call RHOVAL, iatom: 13 Born 0 2.621191339316095E-002 Born 1 2.616696386259944E-002 Born 2 4.499570607541087E-005 Born 3 4.445231557709596E-008 Born 4 2.804096322879859E-011 end RHOVAL [energyloop] Energy ie= 21 call CALCTMAT Born 0 28.4330343006843 Born 1 2.707244864190395E-002 Born 2 4.720582571454556E-005 Born 3 4.703593353143370E-008 Born 4 2.984256472039490E-011 call CALCTMAT call CALCTMAT Born 0 2.711959302223867E-002 Born 1 2.707244864190395E-002 Born 2 4.720582571454556E-005 Born 3 4.703593353143370E-008 Born 4 2.984256472039490E-011 call CALCTMAT call CALCTMAT Born 0 2.711959302223867E-002 Born 1 2.707244864190395E-002 Born 2 4.720582571454556E-005 Born 3 4.703593353143370E-008 Born 4 2.984256472039490E-011 call CALCTMAT call CALCTMAT Born 0 2.711959302223867E-002 Born 1 2.707244864190395E-002 Born 2 4.720582571454556E-005 Born 3 4.703593353143370E-008 Born 4 2.984256472039490E-011 call CALCTMAT call CALCTMAT Born 0 2.711959302223867E-002 Born 1 2.707244864190395E-002 Born 2 4.720582571454556E-005 Born 3 4.703593353143370E-008 Born 4 2.984256472039490E-011 call CALCTMAT call CALCTMAT Born 0 2.711959302223867E-002 Born 1 2.707244864190395E-002 Born 2 4.720582571454556E-005 Born 3 4.703593353143370E-008 Born 4 2.984256472039490E-011 call CALCTMAT call CALCTMAT Born 0 2.711959302223867E-002 Born 1 2.707244864190395E-002 Born 2 4.720582571454556E-005 Born 3 4.703593353143370E-008 Born 4 2.984256472039490E-011 call CALCTMAT call CALCTMAT Born 0 2.711959302223867E-002 Born 1 2.707244864190395E-002 Born 2 4.720582571454556E-005 Born 3 4.703593353143370E-008 Born 4 2.984256472039490E-011 call CALCTMAT call CALCTMAT Born 0 2.711959302223867E-002 Born 1 2.707244864190395E-002 Born 2 4.720582571454556E-005 Born 3 4.703593353143370E-008 Born 4 2.984256472039490E-011 call CALCTMAT call CALCTMAT Born 0 2.711959302223867E-002 Born 1 2.707244864190395E-002 Born 2 4.720582571454556E-005 Born 3 4.703593353143370E-008 Born 4 2.984256472039490E-011 call CALCTMAT call CALCTMAT Born 0 2.711959302223867E-002 Born 1 2.707244864190395E-002 Born 2 4.720582571454556E-005 Born 3 4.703593353143370E-008 Born 4 2.984256472039490E-011 call CALCTMAT call CALCTMAT Born 0 2.711959302223867E-002 Born 1 2.707244864190395E-002 Born 2 4.720582571454556E-005 Born 3 4.703593353143370E-008 Born 4 2.984256472039490E-011 call CALCTMAT call CALCTMAT Born 0 2.711959302223867E-002 Born 1 2.707244864190395E-002 Born 2 4.720582571454556E-005 Born 3 4.703593353143370E-008 Born 4 2.984256472039490E-011 call CALCTMAT call gdyson end call gdyson call RHOVAL, iatom: 1 Born 0 770.737630868495 Born 1 2.707244864190395E-002 Born 2 4.720582571454556E-005 Born 3 4.703593353143370E-008 Born 4 2.984256472039490E-011 end RHOVAL call RHOVAL, iatom: 2 Born 0 2.711959302223867E-002 Born 1 2.707244864190395E-002 Born 2 4.720582571454556E-005 Born 3 4.703593353143370E-008 Born 4 2.984256472039490E-011 end RHOVAL call RHOVAL, iatom: 3 Born 0 2.711959302223867E-002 Born 1 2.707244864190395E-002 Born 2 4.720582571454556E-005 Born 3 4.703593353143370E-008 Born 4 2.984256472039490E-011 end RHOVAL call RHOVAL, iatom: 4 Born 0 2.711959302223867E-002 Born 1 2.707244864190395E-002 Born 2 4.720582571454556E-005 Born 3 4.703593353143370E-008 Born 4 2.984256472039490E-011 end RHOVAL call RHOVAL, iatom: 5 Born 0 2.711959302223867E-002 Born 1 2.707244864190395E-002 Born 2 4.720582571454556E-005 Born 3 4.703593353143370E-008 Born 4 2.984256472039490E-011 end RHOVAL call RHOVAL, iatom: 6 Born 0 2.711959302223867E-002 Born 1 2.707244864190395E-002 Born 2 4.720582571454556E-005 Born 3 4.703593353143370E-008 Born 4 2.984256472039490E-011 end RHOVAL call RHOVAL, iatom: 7 Born 0 2.711959302223867E-002 Born 1 2.707244864190395E-002 Born 2 4.720582571454556E-005 Born 3 4.703593353143370E-008 Born 4 2.984256472039490E-011 end RHOVAL call RHOVAL, iatom: 8 Born 0 2.711959302223867E-002 Born 1 2.707244864190395E-002 Born 2 4.720582571454556E-005 Born 3 4.703593353143370E-008 Born 4 2.984256472039490E-011 end RHOVAL call RHOVAL, iatom: 9 Born 0 2.711959302223867E-002 Born 1 2.707244864190395E-002 Born 2 4.720582571454556E-005 Born 3 4.703593353143370E-008 Born 4 2.984256472039490E-011 end RHOVAL call RHOVAL, iatom: 10 Born 0 2.711959302223867E-002 Born 1 2.707244864190395E-002 Born 2 4.720582571454556E-005 Born 3 4.703593353143370E-008 Born 4 2.984256472039490E-011 end RHOVAL call RHOVAL, iatom: 11 Born 0 2.711959302223867E-002 Born 1 2.707244864190395E-002 Born 2 4.720582571454556E-005 Born 3 4.703593353143370E-008 Born 4 2.984256472039490E-011 end RHOVAL call RHOVAL, iatom: 12 Born 0 2.711959302223867E-002 Born 1 2.707244864190395E-002 Born 2 4.720582571454556E-005 Born 3 4.703593353143370E-008 Born 4 2.984256472039490E-011 end RHOVAL call RHOVAL, iatom: 13 Born 0 2.711959302223867E-002 Born 1 2.707244864190395E-002 Born 2 4.720582571454556E-005 Born 3 4.703593353143370E-008 Born 4 2.984256472039490E-011 end RHOVAL [energyloop] Energy ie= 22 call CALCTMAT Born 0 34.4387969800563 Born 1 2.804515045842371E-002 Born 2 4.961146877653571E-005 Born 3 4.986506812720156E-008 Born 4 3.180995222966166E-011 call CALCTMAT call CALCTMAT Born 0 2.809468170068800E-002 Born 1 2.804515045842371E-002 Born 2 4.961146877653571E-005 Born 3 4.986506812720156E-008 Born 4 3.180995222966166E-011 call CALCTMAT call CALCTMAT Born 0 2.809468170068800E-002 Born 1 2.804515045842371E-002 Born 2 4.961146877653571E-005 Born 3 4.986506812720156E-008 Born 4 3.180995222966166E-011 call CALCTMAT call CALCTMAT Born 0 2.809468170068800E-002 Born 1 2.804515045842371E-002 Born 2 4.961146877653571E-005 Born 3 4.986506812720156E-008 Born 4 3.180995222966166E-011 call CALCTMAT call CALCTMAT Born 0 2.809468170068800E-002 Born 1 2.804515045842371E-002 Born 2 4.961146877653571E-005 Born 3 4.986506812720156E-008 Born 4 3.180995222966166E-011 call CALCTMAT call CALCTMAT Born 0 2.809468170068800E-002 Born 1 2.804515045842371E-002 Born 2 4.961146877653571E-005 Born 3 4.986506812720156E-008 Born 4 3.180995222966166E-011 call CALCTMAT call CALCTMAT Born 0 2.809468170068800E-002 Born 1 2.804515045842371E-002 Born 2 4.961146877653571E-005 Born 3 4.986506812720156E-008 Born 4 3.180995222966166E-011 call CALCTMAT call CALCTMAT Born 0 2.809468170068800E-002 Born 1 2.804515045842371E-002 Born 2 4.961146877653571E-005 Born 3 4.986506812720156E-008 Born 4 3.180995222966166E-011 call CALCTMAT call CALCTMAT Born 0 2.809468170068800E-002 Born 1 2.804515045842371E-002 Born 2 4.961146877653571E-005 Born 3 4.986506812720156E-008 Born 4 3.180995222966166E-011 call CALCTMAT call CALCTMAT Born 0 2.809468170068800E-002 Born 1 2.804515045842371E-002 Born 2 4.961146877653571E-005 Born 3 4.986506812720156E-008 Born 4 3.180995222966166E-011 call CALCTMAT call CALCTMAT Born 0 2.809468170068800E-002 Born 1 2.804515045842371E-002 Born 2 4.961146877653571E-005 Born 3 4.986506812720156E-008 Born 4 3.180995222966166E-011 call CALCTMAT call CALCTMAT Born 0 2.809468170068800E-002 Born 1 2.804515045842371E-002 Born 2 4.961146877653571E-005 Born 3 4.986506812720156E-008 Born 4 3.180995222966166E-011 call CALCTMAT call CALCTMAT Born 0 2.809468170068800E-002 Born 1 2.804515045842371E-002 Born 2 4.961146877653571E-005 Born 3 4.986506812720156E-008 Born 4 3.180995222966166E-011 call CALCTMAT call gdyson end call gdyson call RHOVAL, iatom: 1 Born 0 747.411437744307 Born 1 2.804515045842371E-002 Born 2 4.961146877653571E-005 Born 3 4.986506812720156E-008 Born 4 3.180995222966166E-011 end RHOVAL call RHOVAL, iatom: 2 Born 0 2.809468170068800E-002 Born 1 2.804515045842371E-002 Born 2 4.961146877653571E-005 Born 3 4.986506812720156E-008 Born 4 3.180995222966166E-011 end RHOVAL call RHOVAL, iatom: 3 Born 0 2.809468170068800E-002 Born 1 2.804515045842371E-002 Born 2 4.961146877653571E-005 Born 3 4.986506812720156E-008 Born 4 3.180995222966166E-011 end RHOVAL call RHOVAL, iatom: 4 Born 0 2.809468170068800E-002 Born 1 2.804515045842371E-002 Born 2 4.961146877653571E-005 Born 3 4.986506812720156E-008 Born 4 3.180995222966166E-011 end RHOVAL call RHOVAL, iatom: 5 Born 0 2.809468170068800E-002 Born 1 2.804515045842371E-002 Born 2 4.961146877653571E-005 Born 3 4.986506812720156E-008 Born 4 3.180995222966166E-011 end RHOVAL call RHOVAL, iatom: 6 Born 0 2.809468170068800E-002 Born 1 2.804515045842371E-002 Born 2 4.961146877653571E-005 Born 3 4.986506812720156E-008 Born 4 3.180995222966166E-011 end RHOVAL call RHOVAL, iatom: 7 Born 0 2.809468170068800E-002 Born 1 2.804515045842371E-002 Born 2 4.961146877653571E-005 Born 3 4.986506812720156E-008 Born 4 3.180995222966166E-011 end RHOVAL call RHOVAL, iatom: 8 Born 0 2.809468170068800E-002 Born 1 2.804515045842371E-002 Born 2 4.961146877653571E-005 Born 3 4.986506812720156E-008 Born 4 3.180995222966166E-011 end RHOVAL call RHOVAL, iatom: 9 Born 0 2.809468170068800E-002 Born 1 2.804515045842371E-002 Born 2 4.961146877653571E-005 Born 3 4.986506812720156E-008 Born 4 3.180995222966166E-011 end RHOVAL call RHOVAL, iatom: 10 Born 0 2.809468170068800E-002 Born 1 2.804515045842371E-002 Born 2 4.961146877653571E-005 Born 3 4.986506812720156E-008 Born 4 3.180995222966166E-011 end RHOVAL call RHOVAL, iatom: 11 Born 0 2.809468170068800E-002 Born 1 2.804515045842371E-002 Born 2 4.961146877653571E-005 Born 3 4.986506812720156E-008 Born 4 3.180995222966166E-011 end RHOVAL call RHOVAL, iatom: 12 Born 0 2.809468170068800E-002 Born 1 2.804515045842371E-002 Born 2 4.961146877653571E-005 Born 3 4.986506812720156E-008 Born 4 3.180995222966166E-011 end RHOVAL call RHOVAL, iatom: 13 Born 0 2.809468170068800E-002 Born 1 2.804515045842371E-002 Born 2 4.961146877653571E-005 Born 3 4.986506812720156E-008 Born 4 3.180995222966166E-011 end RHOVAL [energyloop] Energy ie= 23 call CALCTMAT Born 0 41.3899241375884 Born 1 2.900677979040216E-002 Born 2 5.207424716760395E-005 Born 3 5.280150899390836E-008 Born 4 3.385865753416144E-011 call CALCTMAT call CALCTMAT Born 0 2.905875118836999E-002 Born 1 2.900677979040216E-002 Born 2 5.207424716760395E-005 Born 3 5.280150899390836E-008 Born 4 3.385865753416144E-011 call CALCTMAT call CALCTMAT Born 0 2.905875118836999E-002 Born 1 2.900677979040216E-002 Born 2 5.207424716760395E-005 Born 3 5.280150899390836E-008 Born 4 3.385865753416144E-011 call CALCTMAT call CALCTMAT Born 0 2.905875118836999E-002 Born 1 2.900677979040216E-002 Born 2 5.207424716760395E-005 Born 3 5.280150899390836E-008 Born 4 3.385865753416144E-011 call CALCTMAT call CALCTMAT Born 0 2.905875118836999E-002 Born 1 2.900677979040216E-002 Born 2 5.207424716760395E-005 Born 3 5.280150899390836E-008 Born 4 3.385865753416144E-011 call CALCTMAT call CALCTMAT Born 0 2.905875118836999E-002 Born 1 2.900677979040216E-002 Born 2 5.207424716760395E-005 Born 3 5.280150899390836E-008 Born 4 3.385865753416144E-011 call CALCTMAT call CALCTMAT Born 0 2.905875118836999E-002 Born 1 2.900677979040216E-002 Born 2 5.207424716760395E-005 Born 3 5.280150899390836E-008 Born 4 3.385865753416144E-011 call CALCTMAT call CALCTMAT Born 0 2.905875118836999E-002 Born 1 2.900677979040216E-002 Born 2 5.207424716760395E-005 Born 3 5.280150899390836E-008 Born 4 3.385865753416144E-011 call CALCTMAT call CALCTMAT Born 0 2.905875118836999E-002 Born 1 2.900677979040216E-002 Born 2 5.207424716760395E-005 Born 3 5.280150899390836E-008 Born 4 3.385865753416144E-011 call CALCTMAT call CALCTMAT Born 0 2.905875118836999E-002 Born 1 2.900677979040216E-002 Born 2 5.207424716760395E-005 Born 3 5.280150899390836E-008 Born 4 3.385865753416144E-011 call CALCTMAT call CALCTMAT Born 0 2.905875118836999E-002 Born 1 2.900677979040216E-002 Born 2 5.207424716760395E-005 Born 3 5.280150899390836E-008 Born 4 3.385865753416144E-011 call CALCTMAT call CALCTMAT Born 0 2.905875118836999E-002 Born 1 2.900677979040216E-002 Born 2 5.207424716760395E-005 Born 3 5.280150899390836E-008 Born 4 3.385865753416144E-011 call CALCTMAT call CALCTMAT Born 0 2.905875118836999E-002 Born 1 2.900677979040216E-002 Born 2 5.207424716760395E-005 Born 3 5.280150899390836E-008 Born 4 3.385865753416144E-011 call CALCTMAT call gdyson end call gdyson call RHOVAL, iatom: 1 Born 0 722.636906837814 Born 1 2.900677979040216E-002 Born 2 5.207424716760395E-005 Born 3 5.280150899390836E-008 Born 4 3.385865753416144E-011 end RHOVAL call RHOVAL, iatom: 2 Born 0 2.905875118836999E-002 Born 1 2.900677979040216E-002 Born 2 5.207424716760395E-005 Born 3 5.280150899390836E-008 Born 4 3.385865753416144E-011 end RHOVAL call RHOVAL, iatom: 3 Born 0 2.905875118836999E-002 Born 1 2.900677979040216E-002 Born 2 5.207424716760395E-005 Born 3 5.280150899390836E-008 Born 4 3.385865753416144E-011 end RHOVAL call RHOVAL, iatom: 4 Born 0 2.905875118836999E-002 Born 1 2.900677979040216E-002 Born 2 5.207424716760395E-005 Born 3 5.280150899390836E-008 Born 4 3.385865753416144E-011 end RHOVAL call RHOVAL, iatom: 5 Born 0 2.905875118836999E-002 Born 1 2.900677979040216E-002 Born 2 5.207424716760395E-005 Born 3 5.280150899390836E-008 Born 4 3.385865753416144E-011 end RHOVAL call RHOVAL, iatom: 6 Born 0 2.905875118836999E-002 Born 1 2.900677979040216E-002 Born 2 5.207424716760395E-005 Born 3 5.280150899390836E-008 Born 4 3.385865753416144E-011 end RHOVAL call RHOVAL, iatom: 7 Born 0 2.905875118836999E-002 Born 1 2.900677979040216E-002 Born 2 5.207424716760395E-005 Born 3 5.280150899390836E-008 Born 4 3.385865753416144E-011 end RHOVAL call RHOVAL, iatom: 8 Born 0 2.905875118836999E-002 Born 1 2.900677979040216E-002 Born 2 5.207424716760395E-005 Born 3 5.280150899390836E-008 Born 4 3.385865753416144E-011 end RHOVAL call RHOVAL, iatom: 9 Born 0 2.905875118836999E-002 Born 1 2.900677979040216E-002 Born 2 5.207424716760395E-005 Born 3 5.280150899390836E-008 Born 4 3.385865753416144E-011 end RHOVAL call RHOVAL, iatom: 10 Born 0 2.905875118836999E-002 Born 1 2.900677979040216E-002 Born 2 5.207424716760395E-005 Born 3 5.280150899390836E-008 Born 4 3.385865753416144E-011 end RHOVAL call RHOVAL, iatom: 11 Born 0 2.905875118836999E-002 Born 1 2.900677979040216E-002 Born 2 5.207424716760395E-005 Born 3 5.280150899390836E-008 Born 4 3.385865753416144E-011 end RHOVAL call RHOVAL, iatom: 12 Born 0 2.905875118836999E-002 Born 1 2.900677979040216E-002 Born 2 5.207424716760395E-005 Born 3 5.280150899390836E-008 Born 4 3.385865753416144E-011 end RHOVAL call RHOVAL, iatom: 13 Born 0 2.905875118836999E-002 Born 1 2.900677979040216E-002 Born 2 5.207424716760395E-005 Born 3 5.280150899390836E-008 Born 4 3.385865753416144E-011 end RHOVAL [energyloop] Energy ie= 24 call CALCTMAT Born 0 48.5177381408881 Born 1 2.983515825660020E-002 Born 2 5.436439153102984E-005 Born 3 5.560686946974044E-008 Born 4 3.586197964171714E-011 call CALCTMAT call CALCTMAT Born 0 2.988939345474680E-002 Born 1 2.983515825660020E-002 Born 2 5.436439153102984E-005 Born 3 5.560686946974044E-008 Born 4 3.586197964171714E-011 call CALCTMAT call CALCTMAT Born 0 2.988939345474680E-002 Born 1 2.983515825660020E-002 Born 2 5.436439153102984E-005 Born 3 5.560686946974044E-008 Born 4 3.586197964171714E-011 call CALCTMAT call CALCTMAT Born 0 2.988939345474680E-002 Born 1 2.983515825660020E-002 Born 2 5.436439153102984E-005 Born 3 5.560686946974044E-008 Born 4 3.586197964171714E-011 call CALCTMAT call CALCTMAT Born 0 2.988939345474680E-002 Born 1 2.983515825660020E-002 Born 2 5.436439153102984E-005 Born 3 5.560686946974044E-008 Born 4 3.586197964171714E-011 call CALCTMAT call CALCTMAT Born 0 2.988939345474680E-002 Born 1 2.983515825660020E-002 Born 2 5.436439153102984E-005 Born 3 5.560686946974044E-008 Born 4 3.586197964171714E-011 call CALCTMAT call CALCTMAT Born 0 2.988939345474680E-002 Born 1 2.983515825660020E-002 Born 2 5.436439153102984E-005 Born 3 5.560686946974044E-008 Born 4 3.586197964171714E-011 call CALCTMAT call CALCTMAT Born 0 2.988939345474680E-002 Born 1 2.983515825660020E-002 Born 2 5.436439153102984E-005 Born 3 5.560686946974044E-008 Born 4 3.586197964171714E-011 call CALCTMAT call CALCTMAT Born 0 2.988939345474680E-002 Born 1 2.983515825660020E-002 Born 2 5.436439153102984E-005 Born 3 5.560686946974044E-008 Born 4 3.586197964171714E-011 call CALCTMAT call CALCTMAT Born 0 2.988939345474680E-002 Born 1 2.983515825660020E-002 Born 2 5.436439153102984E-005 Born 3 5.560686946974044E-008 Born 4 3.586197964171714E-011 call CALCTMAT call CALCTMAT Born 0 2.988939345474680E-002 Born 1 2.983515825660020E-002 Born 2 5.436439153102984E-005 Born 3 5.560686946974044E-008 Born 4 3.586197964171714E-011 call CALCTMAT call CALCTMAT Born 0 2.988939345474680E-002 Born 1 2.983515825660020E-002 Born 2 5.436439153102984E-005 Born 3 5.560686946974044E-008 Born 4 3.586197964171714E-011 call CALCTMAT call CALCTMAT Born 0 2.988939345474680E-002 Born 1 2.983515825660020E-002 Born 2 5.436439153102984E-005 Born 3 5.560686946974044E-008 Born 4 3.586197964171714E-011 call CALCTMAT call gdyson end call gdyson call RHOVAL, iatom: 1 Born 0 694.617949480902 Born 1 2.983515825660020E-002 Born 2 5.436439153102984E-005 Born 3 5.560686946974044E-008 Born 4 3.586197964171714E-011 end RHOVAL call RHOVAL, iatom: 2 Born 0 2.988939345474680E-002 Born 1 2.983515825660020E-002 Born 2 5.436439153102984E-005 Born 3 5.560686946974044E-008 Born 4 3.586197964171714E-011 end RHOVAL call RHOVAL, iatom: 3 Born 0 2.988939345474680E-002 Born 1 2.983515825660020E-002 Born 2 5.436439153102984E-005 Born 3 5.560686946974044E-008 Born 4 3.586197964171714E-011 end RHOVAL call RHOVAL, iatom: 4 Born 0 2.988939345474680E-002 Born 1 2.983515825660020E-002 Born 2 5.436439153102984E-005 Born 3 5.560686946974044E-008 Born 4 3.586197964171714E-011 end RHOVAL call RHOVAL, iatom: 5 Born 0 2.988939345474680E-002 Born 1 2.983515825660020E-002 Born 2 5.436439153102984E-005 Born 3 5.560686946974044E-008 Born 4 3.586197964171714E-011 end RHOVAL call RHOVAL, iatom: 6 Born 0 2.988939345474680E-002 Born 1 2.983515825660020E-002 Born 2 5.436439153102984E-005 Born 3 5.560686946974044E-008 Born 4 3.586197964171714E-011 end RHOVAL call RHOVAL, iatom: 7 Born 0 2.988939345474680E-002 Born 1 2.983515825660020E-002 Born 2 5.436439153102984E-005 Born 3 5.560686946974044E-008 Born 4 3.586197964171714E-011 end RHOVAL call RHOVAL, iatom: 8 Born 0 2.988939345474680E-002 Born 1 2.983515825660020E-002 Born 2 5.436439153102984E-005 Born 3 5.560686946974044E-008 Born 4 3.586197964171714E-011 end RHOVAL call RHOVAL, iatom: 9 Born 0 2.988939345474680E-002 Born 1 2.983515825660020E-002 Born 2 5.436439153102984E-005 Born 3 5.560686946974044E-008 Born 4 3.586197964171714E-011 end RHOVAL call RHOVAL, iatom: 10 Born 0 2.988939345474680E-002 Born 1 2.983515825660020E-002 Born 2 5.436439153102984E-005 Born 3 5.560686946974044E-008 Born 4 3.586197964171714E-011 end RHOVAL call RHOVAL, iatom: 11 Born 0 2.988939345474680E-002 Born 1 2.983515825660020E-002 Born 2 5.436439153102984E-005 Born 3 5.560686946974044E-008 Born 4 3.586197964171714E-011 end RHOVAL call RHOVAL, iatom: 12 Born 0 2.988939345474680E-002 Born 1 2.983515825660020E-002 Born 2 5.436439153102984E-005 Born 3 5.560686946974044E-008 Born 4 3.586197964171714E-011 end RHOVAL call RHOVAL, iatom: 13 Born 0 2.988939345474680E-002 Born 1 2.983515825660020E-002 Born 2 5.436439153102984E-005 Born 3 5.560686946974044E-008 Born 4 3.586197964171714E-011 end RHOVAL [energyloop] Energy ie= 25 call CALCTMAT Born 0 54.6499958365321 Born 1 3.037853538954717E-002 Born 2 5.618004870213095E-005 Born 3 5.795808848358905E-008 Born 4 3.755613129849508E-011 call CALCTMAT call CALCTMAT Born 0 3.043455702245075E-002 Born 1 3.037853538954717E-002 Born 2 5.618004870213095E-005 Born 3 5.795808848358905E-008 Born 4 3.755613129849508E-011 call CALCTMAT call CALCTMAT Born 0 3.043455702245075E-002 Born 1 3.037853538954717E-002 Born 2 5.618004870213095E-005 Born 3 5.795808848358905E-008 Born 4 3.755613129849508E-011 call CALCTMAT call CALCTMAT Born 0 3.043455702245075E-002 Born 1 3.037853538954717E-002 Born 2 5.618004870213095E-005 Born 3 5.795808848358905E-008 Born 4 3.755613129849508E-011 call CALCTMAT call CALCTMAT Born 0 3.043455702245075E-002 Born 1 3.037853538954717E-002 Born 2 5.618004870213095E-005 Born 3 5.795808848358905E-008 Born 4 3.755613129849508E-011 call CALCTMAT call CALCTMAT Born 0 3.043455702245075E-002 Born 1 3.037853538954717E-002 Born 2 5.618004870213095E-005 Born 3 5.795808848358905E-008 Born 4 3.755613129849508E-011 call CALCTMAT call CALCTMAT Born 0 3.043455702245075E-002 Born 1 3.037853538954717E-002 Born 2 5.618004870213095E-005 Born 3 5.795808848358905E-008 Born 4 3.755613129849508E-011 call CALCTMAT call CALCTMAT Born 0 3.043455702245075E-002 Born 1 3.037853538954717E-002 Born 2 5.618004870213095E-005 Born 3 5.795808848358905E-008 Born 4 3.755613129849508E-011 call CALCTMAT call CALCTMAT Born 0 3.043455702245075E-002 Born 1 3.037853538954717E-002 Born 2 5.618004870213095E-005 Born 3 5.795808848358905E-008 Born 4 3.755613129849508E-011 call CALCTMAT call CALCTMAT Born 0 3.043455702245075E-002 Born 1 3.037853538954717E-002 Born 2 5.618004870213095E-005 Born 3 5.795808848358905E-008 Born 4 3.755613129849508E-011 call CALCTMAT call CALCTMAT Born 0 3.043455702245075E-002 Born 1 3.037853538954717E-002 Born 2 5.618004870213095E-005 Born 3 5.795808848358905E-008 Born 4 3.755613129849508E-011 call CALCTMAT call CALCTMAT Born 0 3.043455702245075E-002 Born 1 3.037853538954717E-002 Born 2 5.618004870213095E-005 Born 3 5.795808848358905E-008 Born 4 3.755613129849508E-011 call CALCTMAT call CALCTMAT Born 0 3.043455702245075E-002 Born 1 3.037853538954717E-002 Born 2 5.618004870213095E-005 Born 3 5.795808848358905E-008 Born 4 3.755613129849508E-011 call CALCTMAT call gdyson end call gdyson call RHOVAL, iatom: 1 Born 0 661.736303725330 Born 1 3.037853538954717E-002 Born 2 5.618004870213095E-005 Born 3 5.795808848358905E-008 Born 4 3.755613129849508E-011 end RHOVAL call RHOVAL, iatom: 2 Born 0 3.043455702245075E-002 Born 1 3.037853538954717E-002 Born 2 5.618004870213095E-005 Born 3 5.795808848358905E-008 Born 4 3.755613129849508E-011 end RHOVAL call RHOVAL, iatom: 3 Born 0 3.043455702245075E-002 Born 1 3.037853538954717E-002 Born 2 5.618004870213095E-005 Born 3 5.795808848358905E-008 Born 4 3.755613129849508E-011 end RHOVAL call RHOVAL, iatom: 4 Born 0 3.043455702245075E-002 Born 1 3.037853538954717E-002 Born 2 5.618004870213095E-005 Born 3 5.795808848358905E-008 Born 4 3.755613129849508E-011 end RHOVAL call RHOVAL, iatom: 5 Born 0 3.043455702245075E-002 Born 1 3.037853538954717E-002 Born 2 5.618004870213095E-005 Born 3 5.795808848358905E-008 Born 4 3.755613129849508E-011 end RHOVAL call RHOVAL, iatom: 6 Born 0 3.043455702245075E-002 Born 1 3.037853538954717E-002 Born 2 5.618004870213095E-005 Born 3 5.795808848358905E-008 Born 4 3.755613129849508E-011 end RHOVAL call RHOVAL, iatom: 7 Born 0 3.043455702245075E-002 Born 1 3.037853538954717E-002 Born 2 5.618004870213095E-005 Born 3 5.795808848358905E-008 Born 4 3.755613129849508E-011 end RHOVAL call RHOVAL, iatom: 8 Born 0 3.043455702245075E-002 Born 1 3.037853538954717E-002 Born 2 5.618004870213095E-005 Born 3 5.795808848358905E-008 Born 4 3.755613129849508E-011 end RHOVAL call RHOVAL, iatom: 9 Born 0 3.043455702245075E-002 Born 1 3.037853538954717E-002 Born 2 5.618004870213095E-005 Born 3 5.795808848358905E-008 Born 4 3.755613129849508E-011 end RHOVAL call RHOVAL, iatom: 10 Born 0 3.043455702245075E-002 Born 1 3.037853538954717E-002 Born 2 5.618004870213095E-005 Born 3 5.795808848358905E-008 Born 4 3.755613129849508E-011 end RHOVAL call RHOVAL, iatom: 11 Born 0 3.043455702245075E-002 Born 1 3.037853538954717E-002 Born 2 5.618004870213095E-005 Born 3 5.795808848358905E-008 Born 4 3.755613129849508E-011 end RHOVAL call RHOVAL, iatom: 12 Born 0 3.043455702245075E-002 Born 1 3.037853538954717E-002 Born 2 5.618004870213095E-005 Born 3 5.795808848358905E-008 Born 4 3.755613129849508E-011 end RHOVAL call RHOVAL, iatom: 13 Born 0 3.043455702245075E-002 Born 1 3.037853538954717E-002 Born 2 5.618004870213095E-005 Born 3 5.795808848358905E-008 Born 4 3.755613129849508E-011 end RHOVAL [energyloop] Energy ie= 26 call CALCTMAT Born 0 58.3964595271469 Born 1 3.050127560554604E-002 Born 2 5.722856516389127E-005 Born 3 5.952890017598315E-008 Born 4 3.876467279546841E-011 call CALCTMAT call CALCTMAT Born 0 3.055831530595917E-002 Born 1 3.050127560554604E-002 Born 2 5.722856516389127E-005 Born 3 5.952890017598315E-008 Born 4 3.876467279546841E-011 call CALCTMAT call CALCTMAT Born 0 3.055831530595917E-002 Born 1 3.050127560554604E-002 Born 2 5.722856516389127E-005 Born 3 5.952890017598315E-008 Born 4 3.876467279546841E-011 call CALCTMAT call CALCTMAT Born 0 3.055831530595917E-002 Born 1 3.050127560554604E-002 Born 2 5.722856516389127E-005 Born 3 5.952890017598315E-008 Born 4 3.876467279546841E-011 call CALCTMAT call CALCTMAT Born 0 3.055831530595917E-002 Born 1 3.050127560554604E-002 Born 2 5.722856516389127E-005 Born 3 5.952890017598315E-008 Born 4 3.876467279546841E-011 call CALCTMAT call CALCTMAT Born 0 3.055831530595917E-002 Born 1 3.050127560554604E-002 Born 2 5.722856516389127E-005 Born 3 5.952890017598315E-008 Born 4 3.876467279546841E-011 call CALCTMAT call CALCTMAT Born 0 3.055831530595917E-002 Born 1 3.050127560554604E-002 Born 2 5.722856516389127E-005 Born 3 5.952890017598315E-008 Born 4 3.876467279546841E-011 call CALCTMAT call CALCTMAT Born 0 3.055831530595917E-002 Born 1 3.050127560554604E-002 Born 2 5.722856516389127E-005 Born 3 5.952890017598315E-008 Born 4 3.876467279546841E-011 call CALCTMAT call CALCTMAT Born 0 3.055831530595917E-002 Born 1 3.050127560554604E-002 Born 2 5.722856516389127E-005 Born 3 5.952890017598315E-008 Born 4 3.876467279546841E-011 call CALCTMAT call CALCTMAT Born 0 3.055831530595917E-002 Born 1 3.050127560554604E-002 Born 2 5.722856516389127E-005 Born 3 5.952890017598315E-008 Born 4 3.876467279546841E-011 call CALCTMAT call CALCTMAT Born 0 3.055831530595917E-002 Born 1 3.050127560554604E-002 Born 2 5.722856516389127E-005 Born 3 5.952890017598315E-008 Born 4 3.876467279546841E-011 call CALCTMAT call CALCTMAT Born 0 3.055831530595917E-002 Born 1 3.050127560554604E-002 Born 2 5.722856516389127E-005 Born 3 5.952890017598315E-008 Born 4 3.876467279546841E-011 call CALCTMAT call CALCTMAT Born 0 3.055831530595917E-002 Born 1 3.050127560554604E-002 Born 2 5.722856516389127E-005 Born 3 5.952890017598315E-008 Born 4 3.876467279546841E-011 call CALCTMAT call gdyson end call gdyson call RHOVAL, iatom: 1 Born 0 623.444877823548 Born 1 3.050127560554604E-002 Born 2 5.722856516389127E-005 Born 3 5.952890017598315E-008 Born 4 3.876467279546841E-011 end RHOVAL call RHOVAL, iatom: 2 Born 0 3.055831530595917E-002 Born 1 3.050127560554604E-002 Born 2 5.722856516389127E-005 Born 3 5.952890017598315E-008 Born 4 3.876467279546841E-011 end RHOVAL call RHOVAL, iatom: 3 Born 0 3.055831530595917E-002 Born 1 3.050127560554604E-002 Born 2 5.722856516389127E-005 Born 3 5.952890017598315E-008 Born 4 3.876467279546841E-011 end RHOVAL call RHOVAL, iatom: 4 Born 0 3.055831530595917E-002 Born 1 3.050127560554604E-002 Born 2 5.722856516389127E-005 Born 3 5.952890017598315E-008 Born 4 3.876467279546841E-011 end RHOVAL call RHOVAL, iatom: 5 Born 0 3.055831530595917E-002 Born 1 3.050127560554604E-002 Born 2 5.722856516389127E-005 Born 3 5.952890017598315E-008 Born 4 3.876467279546841E-011 end RHOVAL call RHOVAL, iatom: 6 Born 0 3.055831530595917E-002 Born 1 3.050127560554604E-002 Born 2 5.722856516389127E-005 Born 3 5.952890017598315E-008 Born 4 3.876467279546841E-011 end RHOVAL call RHOVAL, iatom: 7 Born 0 3.055831530595917E-002 Born 1 3.050127560554604E-002 Born 2 5.722856516389127E-005 Born 3 5.952890017598315E-008 Born 4 3.876467279546841E-011 end RHOVAL call RHOVAL, iatom: 8 Born 0 3.055831530595917E-002 Born 1 3.050127560554604E-002 Born 2 5.722856516389127E-005 Born 3 5.952890017598315E-008 Born 4 3.876467279546841E-011 end RHOVAL call RHOVAL, iatom: 9 Born 0 3.055831530595917E-002 Born 1 3.050127560554604E-002 Born 2 5.722856516389127E-005 Born 3 5.952890017598315E-008 Born 4 3.876467279546841E-011 end RHOVAL call RHOVAL, iatom: 10 Born 0 3.055831530595917E-002 Born 1 3.050127560554604E-002 Born 2 5.722856516389127E-005 Born 3 5.952890017598315E-008 Born 4 3.876467279546841E-011 end RHOVAL call RHOVAL, iatom: 11 Born 0 3.055831530595917E-002 Born 1 3.050127560554604E-002 Born 2 5.722856516389127E-005 Born 3 5.952890017598315E-008 Born 4 3.876467279546841E-011 end RHOVAL call RHOVAL, iatom: 12 Born 0 3.055831530595917E-002 Born 1 3.050127560554604E-002 Born 2 5.722856516389127E-005 Born 3 5.952890017598315E-008 Born 4 3.876467279546841E-011 end RHOVAL call RHOVAL, iatom: 13 Born 0 3.055831530595917E-002 Born 1 3.050127560554604E-002 Born 2 5.722856516389127E-005 Born 3 5.952890017598315E-008 Born 4 3.876467279546841E-011 end RHOVAL [energyloop] Energy ie= 27 call CALCTMAT Born 0 58.6365690380879 Born 1 3.014843809510915E-002 Born 2 5.735297869947009E-005 Born 3 6.012417344403452E-008 Born 4 3.933865100277427E-011 call CALCTMAT call CALCTMAT Born 0 3.020557268300526E-002 Born 1 3.014843809510915E-002 Born 2 5.735297869947009E-005 Born 3 6.012417344403452E-008 Born 4 3.933865100277427E-011 call CALCTMAT call CALCTMAT Born 0 3.020557268300526E-002 Born 1 3.014843809510915E-002 Born 2 5.735297869947009E-005 Born 3 6.012417344403452E-008 Born 4 3.933865100277427E-011 call CALCTMAT call CALCTMAT Born 0 3.020557268300526E-002 Born 1 3.014843809510915E-002 Born 2 5.735297869947009E-005 Born 3 6.012417344403452E-008 Born 4 3.933865100277427E-011 call CALCTMAT call CALCTMAT Born 0 3.020557268300526E-002 Born 1 3.014843809510915E-002 Born 2 5.735297869947009E-005 Born 3 6.012417344403452E-008 Born 4 3.933865100277427E-011 call CALCTMAT call CALCTMAT Born 0 3.020557268300526E-002 Born 1 3.014843809510915E-002 Born 2 5.735297869947009E-005 Born 3 6.012417344403452E-008 Born 4 3.933865100277427E-011 call CALCTMAT call CALCTMAT Born 0 3.020557268300526E-002 Born 1 3.014843809510915E-002 Born 2 5.735297869947009E-005 Born 3 6.012417344403452E-008 Born 4 3.933865100277427E-011 call CALCTMAT call CALCTMAT Born 0 3.020557268300526E-002 Born 1 3.014843809510915E-002 Born 2 5.735297869947009E-005 Born 3 6.012417344403452E-008 Born 4 3.933865100277427E-011 call CALCTMAT call CALCTMAT Born 0 3.020557268300526E-002 Born 1 3.014843809510915E-002 Born 2 5.735297869947009E-005 Born 3 6.012417344403452E-008 Born 4 3.933865100277427E-011 call CALCTMAT call CALCTMAT Born 0 3.020557268300526E-002 Born 1 3.014843809510915E-002 Born 2 5.735297869947009E-005 Born 3 6.012417344403452E-008 Born 4 3.933865100277427E-011 call CALCTMAT call CALCTMAT Born 0 3.020557268300526E-002 Born 1 3.014843809510915E-002 Born 2 5.735297869947009E-005 Born 3 6.012417344403452E-008 Born 4 3.933865100277427E-011 call CALCTMAT call CALCTMAT Born 0 3.020557268300526E-002 Born 1 3.014843809510915E-002 Born 2 5.735297869947009E-005 Born 3 6.012417344403452E-008 Born 4 3.933865100277427E-011 call CALCTMAT call CALCTMAT Born 0 3.020557268300526E-002 Born 1 3.014843809510915E-002 Born 2 5.735297869947009E-005 Born 3 6.012417344403452E-008 Born 4 3.933865100277427E-011 call CALCTMAT call gdyson end call gdyson call RHOVAL, iatom: 1 Born 0 581.042068135350 Born 1 3.014843809510915E-002 Born 2 5.735297869947009E-005 Born 3 6.012417344403452E-008 Born 4 3.933865100277427E-011 end RHOVAL call RHOVAL, iatom: 2 Born 0 3.020557268300526E-002 Born 1 3.014843809510915E-002 Born 2 5.735297869947009E-005 Born 3 6.012417344403452E-008 Born 4 3.933865100277427E-011 end RHOVAL call RHOVAL, iatom: 3 Born 0 3.020557268300526E-002 Born 1 3.014843809510915E-002 Born 2 5.735297869947009E-005 Born 3 6.012417344403452E-008 Born 4 3.933865100277427E-011 end RHOVAL call RHOVAL, iatom: 4 Born 0 3.020557268300526E-002 Born 1 3.014843809510915E-002 Born 2 5.735297869947009E-005 Born 3 6.012417344403452E-008 Born 4 3.933865100277427E-011 end RHOVAL call RHOVAL, iatom: 5 Born 0 3.020557268300526E-002 Born 1 3.014843809510915E-002 Born 2 5.735297869947009E-005 Born 3 6.012417344403452E-008 Born 4 3.933865100277427E-011 end RHOVAL call RHOVAL, iatom: 6 Born 0 3.020557268300526E-002 Born 1 3.014843809510915E-002 Born 2 5.735297869947009E-005 Born 3 6.012417344403452E-008 Born 4 3.933865100277427E-011 end RHOVAL call RHOVAL, iatom: 7 Born 0 3.020557268300526E-002 Born 1 3.014843809510915E-002 Born 2 5.735297869947009E-005 Born 3 6.012417344403452E-008 Born 4 3.933865100277427E-011 end RHOVAL call RHOVAL, iatom: 8 Born 0 3.020557268300526E-002 Born 1 3.014843809510915E-002 Born 2 5.735297869947009E-005 Born 3 6.012417344403452E-008 Born 4 3.933865100277427E-011 end RHOVAL call RHOVAL, iatom: 9 Born 0 3.020557268300526E-002 Born 1 3.014843809510915E-002 Born 2 5.735297869947009E-005 Born 3 6.012417344403452E-008 Born 4 3.933865100277427E-011 end RHOVAL call RHOVAL, iatom: 10 Born 0 3.020557268300526E-002 Born 1 3.014843809510915E-002 Born 2 5.735297869947009E-005 Born 3 6.012417344403452E-008 Born 4 3.933865100277427E-011 end RHOVAL call RHOVAL, iatom: 11 Born 0 3.020557268300526E-002 Born 1 3.014843809510915E-002 Born 2 5.735297869947009E-005 Born 3 6.012417344403452E-008 Born 4 3.933865100277427E-011 end RHOVAL call RHOVAL, iatom: 12 Born 0 3.020557268300526E-002 Born 1 3.014843809510915E-002 Born 2 5.735297869947009E-005 Born 3 6.012417344403452E-008 Born 4 3.933865100277427E-011 end RHOVAL call RHOVAL, iatom: 13 Born 0 3.020557268300526E-002 Born 1 3.014843809510915E-002 Born 2 5.735297869947009E-005 Born 3 6.012417344403452E-008 Born 4 3.933865100277427E-011 end RHOVAL [energyloop] Energy ie= 28 call CALCTMAT Born 0 55.0675155689021 Born 1 2.938505878222279E-002 Born 2 5.662183839575103E-005 Born 3 5.978261517786488E-008 Born 4 3.927798695904119E-011 call CALCTMAT call CALCTMAT Born 0 2.944143563231039E-002 Born 1 2.938505878222279E-002 Born 2 5.662183839575103E-005 Born 3 5.978261517786488E-008 Born 4 3.927798695904119E-011 call CALCTMAT call CALCTMAT Born 0 2.944143563231039E-002 Born 1 2.938505878222279E-002 Born 2 5.662183839575103E-005 Born 3 5.978261517786488E-008 Born 4 3.927798695904119E-011 call CALCTMAT call CALCTMAT Born 0 2.944143563231039E-002 Born 1 2.938505878222279E-002 Born 2 5.662183839575103E-005 Born 3 5.978261517786488E-008 Born 4 3.927798695904119E-011 call CALCTMAT call CALCTMAT Born 0 2.944143563231039E-002 Born 1 2.938505878222279E-002 Born 2 5.662183839575103E-005 Born 3 5.978261517786488E-008 Born 4 3.927798695904119E-011 call CALCTMAT call CALCTMAT Born 0 2.944143563231039E-002 Born 1 2.938505878222279E-002 Born 2 5.662183839575103E-005 Born 3 5.978261517786488E-008 Born 4 3.927798695904119E-011 call CALCTMAT call CALCTMAT Born 0 2.944143563231039E-002 Born 1 2.938505878222279E-002 Born 2 5.662183839575103E-005 Born 3 5.978261517786488E-008 Born 4 3.927798695904119E-011 call CALCTMAT call CALCTMAT Born 0 2.944143563231039E-002 Born 1 2.938505878222279E-002 Born 2 5.662183839575103E-005 Born 3 5.978261517786488E-008 Born 4 3.927798695904119E-011 call CALCTMAT call CALCTMAT Born 0 2.944143563231039E-002 Born 1 2.938505878222279E-002 Born 2 5.662183839575103E-005 Born 3 5.978261517786488E-008 Born 4 3.927798695904119E-011 call CALCTMAT call CALCTMAT Born 0 2.944143563231039E-002 Born 1 2.938505878222279E-002 Born 2 5.662183839575103E-005 Born 3 5.978261517786488E-008 Born 4 3.927798695904119E-011 call CALCTMAT call CALCTMAT Born 0 2.944143563231039E-002 Born 1 2.938505878222279E-002 Born 2 5.662183839575103E-005 Born 3 5.978261517786488E-008 Born 4 3.927798695904119E-011 call CALCTMAT call CALCTMAT Born 0 2.944143563231039E-002 Born 1 2.938505878222279E-002 Born 2 5.662183839575103E-005 Born 3 5.978261517786488E-008 Born 4 3.927798695904119E-011 call CALCTMAT call CALCTMAT Born 0 2.944143563231039E-002 Born 1 2.938505878222279E-002 Born 2 5.662183839575103E-005 Born 3 5.978261517786488E-008 Born 4 3.927798695904119E-011 call CALCTMAT call gdyson end call gdyson call RHOVAL, iatom: 1 Born 0 537.587111289866 Born 1 2.938505878222279E-002 Born 2 5.662183839575103E-005 Born 3 5.978261517786488E-008 Born 4 3.927798695904119E-011 end RHOVAL call RHOVAL, iatom: 2 Born 0 2.944143563231039E-002 Born 1 2.938505878222279E-002 Born 2 5.662183839575103E-005 Born 3 5.978261517786488E-008 Born 4 3.927798695904119E-011 end RHOVAL call RHOVAL, iatom: 3 Born 0 2.944143563231039E-002 Born 1 2.938505878222279E-002 Born 2 5.662183839575103E-005 Born 3 5.978261517786488E-008 Born 4 3.927798695904119E-011 end RHOVAL call RHOVAL, iatom: 4 Born 0 2.944143563231039E-002 Born 1 2.938505878222279E-002 Born 2 5.662183839575103E-005 Born 3 5.978261517786488E-008 Born 4 3.927798695904119E-011 end RHOVAL call RHOVAL, iatom: 5 Born 0 2.944143563231039E-002 Born 1 2.938505878222279E-002 Born 2 5.662183839575103E-005 Born 3 5.978261517786488E-008 Born 4 3.927798695904119E-011 end RHOVAL call RHOVAL, iatom: 6 Born 0 2.944143563231039E-002 Born 1 2.938505878222279E-002 Born 2 5.662183839575103E-005 Born 3 5.978261517786488E-008 Born 4 3.927798695904119E-011 end RHOVAL call RHOVAL, iatom: 7 Born 0 2.944143563231039E-002 Born 1 2.938505878222279E-002 Born 2 5.662183839575103E-005 Born 3 5.978261517786488E-008 Born 4 3.927798695904119E-011 end RHOVAL call RHOVAL, iatom: 8 Born 0 2.944143563231039E-002 Born 1 2.938505878222279E-002 Born 2 5.662183839575103E-005 Born 3 5.978261517786488E-008 Born 4 3.927798695904119E-011 end RHOVAL call RHOVAL, iatom: 9 Born 0 2.944143563231039E-002 Born 1 2.938505878222279E-002 Born 2 5.662183839575103E-005 Born 3 5.978261517786488E-008 Born 4 3.927798695904119E-011 end RHOVAL call RHOVAL, iatom: 10 Born 0 2.944143563231039E-002 Born 1 2.938505878222279E-002 Born 2 5.662183839575103E-005 Born 3 5.978261517786488E-008 Born 4 3.927798695904119E-011 end RHOVAL call RHOVAL, iatom: 11 Born 0 2.944143563231039E-002 Born 1 2.938505878222279E-002 Born 2 5.662183839575103E-005 Born 3 5.978261517786488E-008 Born 4 3.927798695904119E-011 end RHOVAL call RHOVAL, iatom: 12 Born 0 2.944143563231039E-002 Born 1 2.938505878222279E-002 Born 2 5.662183839575103E-005 Born 3 5.978261517786488E-008 Born 4 3.927798695904119E-011 end RHOVAL call RHOVAL, iatom: 13 Born 0 2.944143563231039E-002 Born 1 2.938505878222279E-002 Born 2 5.662183839575103E-005 Born 3 5.978261517786488E-008 Born 4 3.927798695904119E-011 end RHOVAL [energyloop] Energy ie= 29 call CALCTMAT Born 0 48.3450769069708 Born 1 2.837397264435167E-002 Born 2 5.530474461003980E-005 Born 3 5.876191279799924E-008 Born 4 3.874063491578931E-011 call CALCTMAT call CALCTMAT Born 0 2.842901003219037E-002 Born 1 2.837397264435167E-002 Born 2 5.530474461003980E-005 Born 3 5.876191279799924E-008 Born 4 3.874063491578931E-011 call CALCTMAT call CALCTMAT Born 0 2.842901003219037E-002 Born 1 2.837397264435167E-002 Born 2 5.530474461003980E-005 Born 3 5.876191279799924E-008 Born 4 3.874063491578931E-011 call CALCTMAT call CALCTMAT Born 0 2.842901003219037E-002 Born 1 2.837397264435167E-002 Born 2 5.530474461003980E-005 Born 3 5.876191279799924E-008 Born 4 3.874063491578931E-011 call CALCTMAT call CALCTMAT Born 0 2.842901003219037E-002 Born 1 2.837397264435167E-002 Born 2 5.530474461003980E-005 Born 3 5.876191279799924E-008 Born 4 3.874063491578931E-011 call CALCTMAT call CALCTMAT Born 0 2.842901003219037E-002 Born 1 2.837397264435167E-002 Born 2 5.530474461003980E-005 Born 3 5.876191279799924E-008 Born 4 3.874063491578931E-011 call CALCTMAT call CALCTMAT Born 0 2.842901003219037E-002 Born 1 2.837397264435167E-002 Born 2 5.530474461003980E-005 Born 3 5.876191279799924E-008 Born 4 3.874063491578931E-011 call CALCTMAT call CALCTMAT Born 0 2.842901003219037E-002 Born 1 2.837397264435167E-002 Born 2 5.530474461003980E-005 Born 3 5.876191279799924E-008 Born 4 3.874063491578931E-011 call CALCTMAT call CALCTMAT Born 0 2.842901003219037E-002 Born 1 2.837397264435167E-002 Born 2 5.530474461003980E-005 Born 3 5.876191279799924E-008 Born 4 3.874063491578931E-011 call CALCTMAT call CALCTMAT Born 0 2.842901003219037E-002 Born 1 2.837397264435167E-002 Born 2 5.530474461003980E-005 Born 3 5.876191279799924E-008 Born 4 3.874063491578931E-011 call CALCTMAT call CALCTMAT Born 0 2.842901003219037E-002 Born 1 2.837397264435167E-002 Born 2 5.530474461003980E-005 Born 3 5.876191279799924E-008 Born 4 3.874063491578931E-011 call CALCTMAT call CALCTMAT Born 0 2.842901003219037E-002 Born 1 2.837397264435167E-002 Born 2 5.530474461003980E-005 Born 3 5.876191279799924E-008 Born 4 3.874063491578931E-011 call CALCTMAT call CALCTMAT Born 0 2.842901003219037E-002 Born 1 2.837397264435167E-002 Born 2 5.530474461003980E-005 Born 3 5.876191279799924E-008 Born 4 3.874063491578931E-011 call CALCTMAT call gdyson end call gdyson call RHOVAL, iatom: 1 Born 0 496.811685396006 Born 1 2.837397264435167E-002 Born 2 5.530474461003980E-005 Born 3 5.876191279799924E-008 Born 4 3.874063491578931E-011 end RHOVAL call RHOVAL, iatom: 2 Born 0 2.842901003219037E-002 Born 1 2.837397264435167E-002 Born 2 5.530474461003980E-005 Born 3 5.876191279799924E-008 Born 4 3.874063491578931E-011 end RHOVAL call RHOVAL, iatom: 3 Born 0 2.842901003219037E-002 Born 1 2.837397264435167E-002 Born 2 5.530474461003980E-005 Born 3 5.876191279799924E-008 Born 4 3.874063491578931E-011 end RHOVAL call RHOVAL, iatom: 4 Born 0 2.842901003219037E-002 Born 1 2.837397264435167E-002 Born 2 5.530474461003980E-005 Born 3 5.876191279799924E-008 Born 4 3.874063491578931E-011 end RHOVAL call RHOVAL, iatom: 5 Born 0 2.842901003219037E-002 Born 1 2.837397264435167E-002 Born 2 5.530474461003980E-005 Born 3 5.876191279799924E-008 Born 4 3.874063491578931E-011 end RHOVAL call RHOVAL, iatom: 6 Born 0 2.842901003219037E-002 Born 1 2.837397264435167E-002 Born 2 5.530474461003980E-005 Born 3 5.876191279799924E-008 Born 4 3.874063491578931E-011 end RHOVAL call RHOVAL, iatom: 7 Born 0 2.842901003219037E-002 Born 1 2.837397264435167E-002 Born 2 5.530474461003980E-005 Born 3 5.876191279799924E-008 Born 4 3.874063491578931E-011 end RHOVAL call RHOVAL, iatom: 8 Born 0 2.842901003219037E-002 Born 1 2.837397264435167E-002 Born 2 5.530474461003980E-005 Born 3 5.876191279799924E-008 Born 4 3.874063491578931E-011 end RHOVAL call RHOVAL, iatom: 9 Born 0 2.842901003219037E-002 Born 1 2.837397264435167E-002 Born 2 5.530474461003980E-005 Born 3 5.876191279799924E-008 Born 4 3.874063491578931E-011 end RHOVAL call RHOVAL, iatom: 10 Born 0 2.842901003219037E-002 Born 1 2.837397264435167E-002 Born 2 5.530474461003980E-005 Born 3 5.876191279799924E-008 Born 4 3.874063491578931E-011 end RHOVAL call RHOVAL, iatom: 11 Born 0 2.842901003219037E-002 Born 1 2.837397264435167E-002 Born 2 5.530474461003980E-005 Born 3 5.876191279799924E-008 Born 4 3.874063491578931E-011 end RHOVAL call RHOVAL, iatom: 12 Born 0 2.842901003219037E-002 Born 1 2.837397264435167E-002 Born 2 5.530474461003980E-005 Born 3 5.876191279799924E-008 Born 4 3.874063491578931E-011 end RHOVAL call RHOVAL, iatom: 13 Born 0 2.842901003219037E-002 Born 1 2.837397264435167E-002 Born 2 5.530474461003980E-005 Born 3 5.876191279799924E-008 Born 4 3.874063491578931E-011 end RHOVAL [energyloop] Energy ie= 30 call CALCTMAT Born 0 39.6682244867229 Born 1 2.731009871496214E-002 Born 2 5.375548961263260E-005 Born 3 5.742148064623417E-008 Born 4 3.797608751303259E-011 call CALCTMAT call CALCTMAT Born 0 2.736356918135368E-002 Born 1 2.731009871496214E-002 Born 2 5.375548961263260E-005 Born 3 5.742148064623417E-008 Born 4 3.797608751303259E-011 call CALCTMAT call CALCTMAT Born 0 2.736356918135368E-002 Born 1 2.731009871496214E-002 Born 2 5.375548961263260E-005 Born 3 5.742148064623417E-008 Born 4 3.797608751303259E-011 call CALCTMAT call CALCTMAT Born 0 2.736356918135368E-002 Born 1 2.731009871496214E-002 Born 2 5.375548961263260E-005 Born 3 5.742148064623417E-008 Born 4 3.797608751303259E-011 call CALCTMAT call CALCTMAT Born 0 2.736356918135368E-002 Born 1 2.731009871496214E-002 Born 2 5.375548961263260E-005 Born 3 5.742148064623417E-008 Born 4 3.797608751303259E-011 call CALCTMAT call CALCTMAT Born 0 2.736356918135368E-002 Born 1 2.731009871496214E-002 Born 2 5.375548961263260E-005 Born 3 5.742148064623417E-008 Born 4 3.797608751303259E-011 call CALCTMAT call CALCTMAT Born 0 2.736356918135368E-002 Born 1 2.731009871496214E-002 Born 2 5.375548961263260E-005 Born 3 5.742148064623417E-008 Born 4 3.797608751303259E-011 call CALCTMAT call CALCTMAT Born 0 2.736356918135368E-002 Born 1 2.731009871496214E-002 Born 2 5.375548961263260E-005 Born 3 5.742148064623417E-008 Born 4 3.797608751303259E-011 call CALCTMAT call CALCTMAT Born 0 2.736356918135368E-002 Born 1 2.731009871496214E-002 Born 2 5.375548961263260E-005 Born 3 5.742148064623417E-008 Born 4 3.797608751303259E-011 call CALCTMAT call CALCTMAT Born 0 2.736356918135368E-002 Born 1 2.731009871496214E-002 Born 2 5.375548961263260E-005 Born 3 5.742148064623417E-008 Born 4 3.797608751303259E-011 call CALCTMAT call CALCTMAT Born 0 2.736356918135368E-002 Born 1 2.731009871496214E-002 Born 2 5.375548961263260E-005 Born 3 5.742148064623417E-008 Born 4 3.797608751303259E-011 call CALCTMAT call CALCTMAT Born 0 2.736356918135368E-002 Born 1 2.731009871496214E-002 Born 2 5.375548961263260E-005 Born 3 5.742148064623417E-008 Born 4 3.797608751303259E-011 call CALCTMAT call CALCTMAT Born 0 2.736356918135368E-002 Born 1 2.731009871496214E-002 Born 2 5.375548961263260E-005 Born 3 5.742148064623417E-008 Born 4 3.797608751303259E-011 call CALCTMAT call gdyson end call gdyson call RHOVAL, iatom: 1 Born 0 461.829565361811 Born 1 2.731009871496214E-002 Born 2 5.375548961263260E-005 Born 3 5.742148064623417E-008 Born 4 3.797608751303259E-011 end RHOVAL call RHOVAL, iatom: 2 Born 0 2.736356918135368E-002 Born 1 2.731009871496214E-002 Born 2 5.375548961263260E-005 Born 3 5.742148064623417E-008 Born 4 3.797608751303259E-011 end RHOVAL call RHOVAL, iatom: 3 Born 0 2.736356918135368E-002 Born 1 2.731009871496214E-002 Born 2 5.375548961263260E-005 Born 3 5.742148064623417E-008 Born 4 3.797608751303259E-011 end RHOVAL call RHOVAL, iatom: 4 Born 0 2.736356918135368E-002 Born 1 2.731009871496214E-002 Born 2 5.375548961263260E-005 Born 3 5.742148064623417E-008 Born 4 3.797608751303259E-011 end RHOVAL call RHOVAL, iatom: 5 Born 0 2.736356918135368E-002 Born 1 2.731009871496214E-002 Born 2 5.375548961263260E-005 Born 3 5.742148064623417E-008 Born 4 3.797608751303259E-011 end RHOVAL call RHOVAL, iatom: 6 Born 0 2.736356918135368E-002 Born 1 2.731009871496214E-002 Born 2 5.375548961263260E-005 Born 3 5.742148064623417E-008 Born 4 3.797608751303259E-011 end RHOVAL call RHOVAL, iatom: 7 Born 0 2.736356918135368E-002 Born 1 2.731009871496214E-002 Born 2 5.375548961263260E-005 Born 3 5.742148064623417E-008 Born 4 3.797608751303259E-011 end RHOVAL call RHOVAL, iatom: 8 Born 0 2.736356918135368E-002 Born 1 2.731009871496214E-002 Born 2 5.375548961263260E-005 Born 3 5.742148064623417E-008 Born 4 3.797608751303259E-011 end RHOVAL call RHOVAL, iatom: 9 Born 0 2.736356918135368E-002 Born 1 2.731009871496214E-002 Born 2 5.375548961263260E-005 Born 3 5.742148064623417E-008 Born 4 3.797608751303259E-011 end RHOVAL call RHOVAL, iatom: 10 Born 0 2.736356918135368E-002 Born 1 2.731009871496214E-002 Born 2 5.375548961263260E-005 Born 3 5.742148064623417E-008 Born 4 3.797608751303259E-011 end RHOVAL call RHOVAL, iatom: 11 Born 0 2.736356918135368E-002 Born 1 2.731009871496214E-002 Born 2 5.375548961263260E-005 Born 3 5.742148064623417E-008 Born 4 3.797608751303259E-011 end RHOVAL call RHOVAL, iatom: 12 Born 0 2.736356918135368E-002 Born 1 2.731009871496214E-002 Born 2 5.375548961263260E-005 Born 3 5.742148064623417E-008 Born 4 3.797608751303259E-011 end RHOVAL call RHOVAL, iatom: 13 Born 0 2.736356918135368E-002 Born 1 2.731009871496214E-002 Born 2 5.375548961263260E-005 Born 3 5.742148064623417E-008 Born 4 3.797608751303259E-011 end RHOVAL [energyloop] Energy ie= 31 call CALCTMAT Born 0 30.1850920837202 Born 1 2.636149413037318E-002 Born 2 5.229585793527682E-005 Born 3 5.609867899462841E-008 Born 4 3.719829050204460E-011 call CALCTMAT call CALCTMAT Born 0 2.641349190685838E-002 Born 1 2.636149413037318E-002 Born 2 5.229585793527682E-005 Born 3 5.609867899462841E-008 Born 4 3.719829050204460E-011 call CALCTMAT call CALCTMAT Born 0 2.641349190685838E-002 Born 1 2.636149413037318E-002 Born 2 5.229585793527682E-005 Born 3 5.609867899462841E-008 Born 4 3.719829050204460E-011 call CALCTMAT call CALCTMAT Born 0 2.641349190685838E-002 Born 1 2.636149413037318E-002 Born 2 5.229585793527682E-005 Born 3 5.609867899462841E-008 Born 4 3.719829050204460E-011 call CALCTMAT call CALCTMAT Born 0 2.641349190685838E-002 Born 1 2.636149413037318E-002 Born 2 5.229585793527682E-005 Born 3 5.609867899462841E-008 Born 4 3.719829050204460E-011 call CALCTMAT call CALCTMAT Born 0 2.641349190685838E-002 Born 1 2.636149413037318E-002 Born 2 5.229585793527682E-005 Born 3 5.609867899462841E-008 Born 4 3.719829050204460E-011 call CALCTMAT call CALCTMAT Born 0 2.641349190685838E-002 Born 1 2.636149413037318E-002 Born 2 5.229585793527682E-005 Born 3 5.609867899462841E-008 Born 4 3.719829050204460E-011 call CALCTMAT call CALCTMAT Born 0 2.641349190685838E-002 Born 1 2.636149413037318E-002 Born 2 5.229585793527682E-005 Born 3 5.609867899462841E-008 Born 4 3.719829050204460E-011 call CALCTMAT call CALCTMAT Born 0 2.641349190685838E-002 Born 1 2.636149413037318E-002 Born 2 5.229585793527682E-005 Born 3 5.609867899462841E-008 Born 4 3.719829050204460E-011 call CALCTMAT call CALCTMAT Born 0 2.641349190685838E-002 Born 1 2.636149413037318E-002 Born 2 5.229585793527682E-005 Born 3 5.609867899462841E-008 Born 4 3.719829050204460E-011 call CALCTMAT call CALCTMAT Born 0 2.641349190685838E-002 Born 1 2.636149413037318E-002 Born 2 5.229585793527682E-005 Born 3 5.609867899462841E-008 Born 4 3.719829050204460E-011 call CALCTMAT call CALCTMAT Born 0 2.641349190685838E-002 Born 1 2.636149413037318E-002 Born 2 5.229585793527682E-005 Born 3 5.609867899462841E-008 Born 4 3.719829050204460E-011 call CALCTMAT call CALCTMAT Born 0 2.641349190685838E-002 Born 1 2.636149413037318E-002 Born 2 5.229585793527682E-005 Born 3 5.609867899462841E-008 Born 4 3.719829050204460E-011 call CALCTMAT call gdyson end call gdyson call RHOVAL, iatom: 1 Born 0 434.502313707046 Born 1 2.636149413037318E-002 Born 2 5.229585793527682E-005 Born 3 5.609867899462841E-008 Born 4 3.719829050204460E-011 end RHOVAL call RHOVAL, iatom: 2 Born 0 2.641349190685838E-002 Born 1 2.636149413037318E-002 Born 2 5.229585793527682E-005 Born 3 5.609867899462841E-008 Born 4 3.719829050204460E-011 end RHOVAL call RHOVAL, iatom: 3 Born 0 2.641349190685838E-002 Born 1 2.636149413037318E-002 Born 2 5.229585793527682E-005 Born 3 5.609867899462841E-008 Born 4 3.719829050204460E-011 end RHOVAL call RHOVAL, iatom: 4 Born 0 2.641349190685838E-002 Born 1 2.636149413037318E-002 Born 2 5.229585793527682E-005 Born 3 5.609867899462841E-008 Born 4 3.719829050204460E-011 end RHOVAL call RHOVAL, iatom: 5 Born 0 2.641349190685838E-002 Born 1 2.636149413037318E-002 Born 2 5.229585793527682E-005 Born 3 5.609867899462841E-008 Born 4 3.719829050204460E-011 end RHOVAL call RHOVAL, iatom: 6 Born 0 2.641349190685838E-002 Born 1 2.636149413037318E-002 Born 2 5.229585793527682E-005 Born 3 5.609867899462841E-008 Born 4 3.719829050204460E-011 end RHOVAL call RHOVAL, iatom: 7 Born 0 2.641349190685838E-002 Born 1 2.636149413037318E-002 Born 2 5.229585793527682E-005 Born 3 5.609867899462841E-008 Born 4 3.719829050204460E-011 end RHOVAL call RHOVAL, iatom: 8 Born 0 2.641349190685838E-002 Born 1 2.636149413037318E-002 Born 2 5.229585793527682E-005 Born 3 5.609867899462841E-008 Born 4 3.719829050204460E-011 end RHOVAL call RHOVAL, iatom: 9 Born 0 2.641349190685838E-002 Born 1 2.636149413037318E-002 Born 2 5.229585793527682E-005 Born 3 5.609867899462841E-008 Born 4 3.719829050204460E-011 end RHOVAL call RHOVAL, iatom: 10 Born 0 2.641349190685838E-002 Born 1 2.636149413037318E-002 Born 2 5.229585793527682E-005 Born 3 5.609867899462841E-008 Born 4 3.719829050204460E-011 end RHOVAL call RHOVAL, iatom: 11 Born 0 2.641349190685838E-002 Born 1 2.636149413037318E-002 Born 2 5.229585793527682E-005 Born 3 5.609867899462841E-008 Born 4 3.719829050204460E-011 end RHOVAL call RHOVAL, iatom: 12 Born 0 2.641349190685838E-002 Born 1 2.636149413037318E-002 Born 2 5.229585793527682E-005 Born 3 5.609867899462841E-008 Born 4 3.719829050204460E-011 end RHOVAL call RHOVAL, iatom: 13 Born 0 2.641349190685838E-002 Born 1 2.636149413037318E-002 Born 2 5.229585793527682E-005 Born 3 5.609867899462841E-008 Born 4 3.719829050204460E-011 end RHOVAL [energyloop] Energy ie= 32 call CALCTMAT Born 0 20.6410330003150 Born 1 2.564474066101645E-002 Born 2 5.115917699182854E-005 Born 3 5.504404787767919E-008 Born 4 3.655522748215002E-011 call CALCTMAT call CALCTMAT Born 0 2.569559299372177E-002 Born 1 2.564474066101645E-002 Born 2 5.115917699182854E-005 Born 3 5.504404787767919E-008 Born 4 3.655522748215002E-011 call CALCTMAT call CALCTMAT Born 0 2.569559299372177E-002 Born 1 2.564474066101645E-002 Born 2 5.115917699182854E-005 Born 3 5.504404787767919E-008 Born 4 3.655522748215002E-011 call CALCTMAT call CALCTMAT Born 0 2.569559299372177E-002 Born 1 2.564474066101645E-002 Born 2 5.115917699182854E-005 Born 3 5.504404787767919E-008 Born 4 3.655522748215002E-011 call CALCTMAT call CALCTMAT Born 0 2.569559299372177E-002 Born 1 2.564474066101645E-002 Born 2 5.115917699182854E-005 Born 3 5.504404787767919E-008 Born 4 3.655522748215002E-011 call CALCTMAT call CALCTMAT Born 0 2.569559299372177E-002 Born 1 2.564474066101645E-002 Born 2 5.115917699182854E-005 Born 3 5.504404787767919E-008 Born 4 3.655522748215002E-011 call CALCTMAT call CALCTMAT Born 0 2.569559299372177E-002 Born 1 2.564474066101645E-002 Born 2 5.115917699182854E-005 Born 3 5.504404787767919E-008 Born 4 3.655522748215002E-011 call CALCTMAT call CALCTMAT Born 0 2.569559299372177E-002 Born 1 2.564474066101645E-002 Born 2 5.115917699182854E-005 Born 3 5.504404787767919E-008 Born 4 3.655522748215002E-011 call CALCTMAT call CALCTMAT Born 0 2.569559299372177E-002 Born 1 2.564474066101645E-002 Born 2 5.115917699182854E-005 Born 3 5.504404787767919E-008 Born 4 3.655522748215002E-011 call CALCTMAT call CALCTMAT Born 0 2.569559299372177E-002 Born 1 2.564474066101645E-002 Born 2 5.115917699182854E-005 Born 3 5.504404787767919E-008 Born 4 3.655522748215002E-011 call CALCTMAT call CALCTMAT Born 0 2.569559299372177E-002 Born 1 2.564474066101645E-002 Born 2 5.115917699182854E-005 Born 3 5.504404787767919E-008 Born 4 3.655522748215002E-011 call CALCTMAT call CALCTMAT Born 0 2.569559299372177E-002 Born 1 2.564474066101645E-002 Born 2 5.115917699182854E-005 Born 3 5.504404787767919E-008 Born 4 3.655522748215002E-011 call CALCTMAT call CALCTMAT Born 0 2.569559299372177E-002 Born 1 2.564474066101645E-002 Born 2 5.115917699182854E-005 Born 3 5.504404787767919E-008 Born 4 3.655522748215002E-011 call CALCTMAT call gdyson end call gdyson call RHOVAL, iatom: 1 Born 0 415.565746836884 Born 1 2.564474066101645E-002 Born 2 5.115917699182854E-005 Born 3 5.504404787767919E-008 Born 4 3.655522748215002E-011 end RHOVAL call RHOVAL, iatom: 2 Born 0 2.569559299372177E-002 Born 1 2.564474066101645E-002 Born 2 5.115917699182854E-005 Born 3 5.504404787767919E-008 Born 4 3.655522748215002E-011 end RHOVAL call RHOVAL, iatom: 3 Born 0 2.569559299372177E-002 Born 1 2.564474066101645E-002 Born 2 5.115917699182854E-005 Born 3 5.504404787767919E-008 Born 4 3.655522748215002E-011 end RHOVAL call RHOVAL, iatom: 4 Born 0 2.569559299372177E-002 Born 1 2.564474066101645E-002 Born 2 5.115917699182854E-005 Born 3 5.504404787767919E-008 Born 4 3.655522748215002E-011 end RHOVAL call RHOVAL, iatom: 5 Born 0 2.569559299372177E-002 Born 1 2.564474066101645E-002 Born 2 5.115917699182854E-005 Born 3 5.504404787767919E-008 Born 4 3.655522748215002E-011 end RHOVAL call RHOVAL, iatom: 6 Born 0 2.569559299372177E-002 Born 1 2.564474066101645E-002 Born 2 5.115917699182854E-005 Born 3 5.504404787767919E-008 Born 4 3.655522748215002E-011 end RHOVAL call RHOVAL, iatom: 7 Born 0 2.569559299372177E-002 Born 1 2.564474066101645E-002 Born 2 5.115917699182854E-005 Born 3 5.504404787767919E-008 Born 4 3.655522748215002E-011 end RHOVAL call RHOVAL, iatom: 8 Born 0 2.569559299372177E-002 Born 1 2.564474066101645E-002 Born 2 5.115917699182854E-005 Born 3 5.504404787767919E-008 Born 4 3.655522748215002E-011 end RHOVAL call RHOVAL, iatom: 9 Born 0 2.569559299372177E-002 Born 1 2.564474066101645E-002 Born 2 5.115917699182854E-005 Born 3 5.504404787767919E-008 Born 4 3.655522748215002E-011 end RHOVAL call RHOVAL, iatom: 10 Born 0 2.569559299372177E-002 Born 1 2.564474066101645E-002 Born 2 5.115917699182854E-005 Born 3 5.504404787767919E-008 Born 4 3.655522748215002E-011 end RHOVAL call RHOVAL, iatom: 11 Born 0 2.569559299372177E-002 Born 1 2.564474066101645E-002 Born 2 5.115917699182854E-005 Born 3 5.504404787767919E-008 Born 4 3.655522748215002E-011 end RHOVAL call RHOVAL, iatom: 12 Born 0 2.569559299372177E-002 Born 1 2.564474066101645E-002 Born 2 5.115917699182854E-005 Born 3 5.504404787767919E-008 Born 4 3.655522748215002E-011 end RHOVAL call RHOVAL, iatom: 13 Born 0 2.569559299372177E-002 Born 1 2.564474066101645E-002 Born 2 5.115917699182854E-005 Born 3 5.504404787767919E-008 Born 4 3.655522748215002E-011 end RHOVAL [energyloop] Energy ie= 33 call CALCTMAT Born 0 11.3440200013881 Born 1 2.522772032922867E-002 Born 2 5.048710470921019E-005 Born 3 5.441294566571403E-008 Born 4 3.616832642130784E-011 call CALCTMAT call CALCTMAT Born 0 2.527789582378826E-002 Born 1 2.522772032922867E-002 Born 2 5.048710470921019E-005 Born 3 5.441294566571403E-008 Born 4 3.616832642130784E-011 call CALCTMAT call CALCTMAT Born 0 2.527789582378826E-002 Born 1 2.522772032922867E-002 Born 2 5.048710470921019E-005 Born 3 5.441294566571403E-008 Born 4 3.616832642130784E-011 call CALCTMAT call CALCTMAT Born 0 2.527789582378826E-002 Born 1 2.522772032922867E-002 Born 2 5.048710470921019E-005 Born 3 5.441294566571403E-008 Born 4 3.616832642130784E-011 call CALCTMAT call CALCTMAT Born 0 2.527789582378826E-002 Born 1 2.522772032922867E-002 Born 2 5.048710470921019E-005 Born 3 5.441294566571403E-008 Born 4 3.616832642130784E-011 call CALCTMAT call CALCTMAT Born 0 2.527789582378826E-002 Born 1 2.522772032922867E-002 Born 2 5.048710470921019E-005 Born 3 5.441294566571403E-008 Born 4 3.616832642130784E-011 call CALCTMAT call CALCTMAT Born 0 2.527789582378826E-002 Born 1 2.522772032922867E-002 Born 2 5.048710470921019E-005 Born 3 5.441294566571403E-008 Born 4 3.616832642130784E-011 call CALCTMAT call CALCTMAT Born 0 2.527789582378826E-002 Born 1 2.522772032922867E-002 Born 2 5.048710470921019E-005 Born 3 5.441294566571403E-008 Born 4 3.616832642130784E-011 call CALCTMAT call CALCTMAT Born 0 2.527789582378826E-002 Born 1 2.522772032922867E-002 Born 2 5.048710470921019E-005 Born 3 5.441294566571403E-008 Born 4 3.616832642130784E-011 call CALCTMAT call CALCTMAT Born 0 2.527789582378826E-002 Born 1 2.522772032922867E-002 Born 2 5.048710470921019E-005 Born 3 5.441294566571403E-008 Born 4 3.616832642130784E-011 call CALCTMAT call CALCTMAT Born 0 2.527789582378826E-002 Born 1 2.522772032922867E-002 Born 2 5.048710470921019E-005 Born 3 5.441294566571403E-008 Born 4 3.616832642130784E-011 call CALCTMAT call CALCTMAT Born 0 2.527789582378826E-002 Born 1 2.522772032922867E-002 Born 2 5.048710470921019E-005 Born 3 5.441294566571403E-008 Born 4 3.616832642130784E-011 call CALCTMAT call CALCTMAT Born 0 2.527789582378826E-002 Born 1 2.522772032922867E-002 Born 2 5.048710470921019E-005 Born 3 5.441294566571403E-008 Born 4 3.616832642130784E-011 call CALCTMAT call gdyson end call gdyson call RHOVAL, iatom: 1 Born 0 405.104308678815 Born 1 2.522772032922867E-002 Born 2 5.048710470921019E-005 Born 3 5.441294566571403E-008 Born 4 3.616832642130784E-011 end RHOVAL call RHOVAL, iatom: 2 Born 0 2.527789582378826E-002 Born 1 2.522772032922867E-002 Born 2 5.048710470921019E-005 Born 3 5.441294566571403E-008 Born 4 3.616832642130784E-011 end RHOVAL call RHOVAL, iatom: 3 Born 0 2.527789582378826E-002 Born 1 2.522772032922867E-002 Born 2 5.048710470921019E-005 Born 3 5.441294566571403E-008 Born 4 3.616832642130784E-011 end RHOVAL call RHOVAL, iatom: 4 Born 0 2.527789582378826E-002 Born 1 2.522772032922867E-002 Born 2 5.048710470921019E-005 Born 3 5.441294566571403E-008 Born 4 3.616832642130784E-011 end RHOVAL call RHOVAL, iatom: 5 Born 0 2.527789582378826E-002 Born 1 2.522772032922867E-002 Born 2 5.048710470921019E-005 Born 3 5.441294566571403E-008 Born 4 3.616832642130784E-011 end RHOVAL call RHOVAL, iatom: 6 Born 0 2.527789582378826E-002 Born 1 2.522772032922867E-002 Born 2 5.048710470921019E-005 Born 3 5.441294566571403E-008 Born 4 3.616832642130784E-011 end RHOVAL call RHOVAL, iatom: 7 Born 0 2.527789582378826E-002 Born 1 2.522772032922867E-002 Born 2 5.048710470921019E-005 Born 3 5.441294566571403E-008 Born 4 3.616832642130784E-011 end RHOVAL call RHOVAL, iatom: 8 Born 0 2.527789582378826E-002 Born 1 2.522772032922867E-002 Born 2 5.048710470921019E-005 Born 3 5.441294566571403E-008 Born 4 3.616832642130784E-011 end RHOVAL call RHOVAL, iatom: 9 Born 0 2.527789582378826E-002 Born 1 2.522772032922867E-002 Born 2 5.048710470921019E-005 Born 3 5.441294566571403E-008 Born 4 3.616832642130784E-011 end RHOVAL call RHOVAL, iatom: 10 Born 0 2.527789582378826E-002 Born 1 2.522772032922867E-002 Born 2 5.048710470921019E-005 Born 3 5.441294566571403E-008 Born 4 3.616832642130784E-011 end RHOVAL call RHOVAL, iatom: 11 Born 0 2.527789582378826E-002 Born 1 2.522772032922867E-002 Born 2 5.048710470921019E-005 Born 3 5.441294566571403E-008 Born 4 3.616832642130784E-011 end RHOVAL call RHOVAL, iatom: 12 Born 0 2.527789582378826E-002 Born 1 2.522772032922867E-002 Born 2 5.048710470921019E-005 Born 3 5.441294566571403E-008 Born 4 3.616832642130784E-011 end RHOVAL call RHOVAL, iatom: 13 Born 0 2.527789582378826E-002 Born 1 2.522772032922867E-002 Born 2 5.048710470921019E-005 Born 3 5.441294566571403E-008 Born 4 3.616832642130784E-011 end RHOVAL [energyloop] Energy ie= 34 call CALCTMAT Born 0 32.8379447102206 Born 1 2.392603264640363E-002 Born 2 4.834792547076390E-005 Born 3 5.237556458360943E-008 Born 4 3.491563909458649E-011 call CALCTMAT call CALCTMAT Born 0 2.397405527360883E-002 Born 1 2.392603264640363E-002 Born 2 4.834792547076390E-005 Born 3 5.237556458360943E-008 Born 4 3.491563909458649E-011 call CALCTMAT call CALCTMAT Born 0 2.397405527360883E-002 Born 1 2.392603264640363E-002 Born 2 4.834792547076390E-005 Born 3 5.237556458360943E-008 Born 4 3.491563909458649E-011 call CALCTMAT call CALCTMAT Born 0 2.397405527360883E-002 Born 1 2.392603264640363E-002 Born 2 4.834792547076390E-005 Born 3 5.237556458360943E-008 Born 4 3.491563909458649E-011 call CALCTMAT call CALCTMAT Born 0 2.397405527360883E-002 Born 1 2.392603264640363E-002 Born 2 4.834792547076390E-005 Born 3 5.237556458360943E-008 Born 4 3.491563909458649E-011 call CALCTMAT call CALCTMAT Born 0 2.397405527360883E-002 Born 1 2.392603264640363E-002 Born 2 4.834792547076390E-005 Born 3 5.237556458360943E-008 Born 4 3.491563909458649E-011 call CALCTMAT call CALCTMAT Born 0 2.397405527360883E-002 Born 1 2.392603264640363E-002 Born 2 4.834792547076390E-005 Born 3 5.237556458360943E-008 Born 4 3.491563909458649E-011 call CALCTMAT call CALCTMAT Born 0 2.397405527360883E-002 Born 1 2.392603264640363E-002 Born 2 4.834792547076390E-005 Born 3 5.237556458360943E-008 Born 4 3.491563909458649E-011 call CALCTMAT call CALCTMAT Born 0 2.397405527360883E-002 Born 1 2.392603264640363E-002 Born 2 4.834792547076390E-005 Born 3 5.237556458360943E-008 Born 4 3.491563909458649E-011 call CALCTMAT call CALCTMAT Born 0 2.397405527360883E-002 Born 1 2.392603264640363E-002 Born 2 4.834792547076390E-005 Born 3 5.237556458360943E-008 Born 4 3.491563909458649E-011 call CALCTMAT call CALCTMAT Born 0 2.397405527360883E-002 Born 1 2.392603264640363E-002 Born 2 4.834792547076390E-005 Born 3 5.237556458360943E-008 Born 4 3.491563909458649E-011 call CALCTMAT call CALCTMAT Born 0 2.397405527360883E-002 Born 1 2.392603264640363E-002 Born 2 4.834792547076390E-005 Born 3 5.237556458360943E-008 Born 4 3.491563909458649E-011 call CALCTMAT call CALCTMAT Born 0 2.397405527360883E-002 Born 1 2.392603264640363E-002 Born 2 4.834792547076390E-005 Born 3 5.237556458360943E-008 Born 4 3.491563909458649E-011 call CALCTMAT call gdyson end call gdyson call RHOVAL, iatom: 1 Born 0 374.661885653901 Born 1 2.392603264640363E-002 Born 2 4.834792547076390E-005 Born 3 5.237556458360943E-008 Born 4 3.491563909458649E-011 end RHOVAL call RHOVAL, iatom: 2 Born 0 2.397405527360883E-002 Born 1 2.392603264640363E-002 Born 2 4.834792547076390E-005 Born 3 5.237556458360943E-008 Born 4 3.491563909458649E-011 end RHOVAL call RHOVAL, iatom: 3 Born 0 2.397405527360883E-002 Born 1 2.392603264640363E-002 Born 2 4.834792547076390E-005 Born 3 5.237556458360943E-008 Born 4 3.491563909458649E-011 end RHOVAL call RHOVAL, iatom: 4 Born 0 2.397405527360883E-002 Born 1 2.392603264640363E-002 Born 2 4.834792547076390E-005 Born 3 5.237556458360943E-008 Born 4 3.491563909458649E-011 end RHOVAL call RHOVAL, iatom: 5 Born 0 2.397405527360883E-002 Born 1 2.392603264640363E-002 Born 2 4.834792547076390E-005 Born 3 5.237556458360943E-008 Born 4 3.491563909458649E-011 end RHOVAL call RHOVAL, iatom: 6 Born 0 2.397405527360883E-002 Born 1 2.392603264640363E-002 Born 2 4.834792547076390E-005 Born 3 5.237556458360943E-008 Born 4 3.491563909458649E-011 end RHOVAL call RHOVAL, iatom: 7 Born 0 2.397405527360883E-002 Born 1 2.392603264640363E-002 Born 2 4.834792547076390E-005 Born 3 5.237556458360943E-008 Born 4 3.491563909458649E-011 end RHOVAL call RHOVAL, iatom: 8 Born 0 2.397405527360883E-002 Born 1 2.392603264640363E-002 Born 2 4.834792547076390E-005 Born 3 5.237556458360943E-008 Born 4 3.491563909458649E-011 end RHOVAL call RHOVAL, iatom: 9 Born 0 2.397405527360883E-002 Born 1 2.392603264640363E-002 Born 2 4.834792547076390E-005 Born 3 5.237556458360943E-008 Born 4 3.491563909458649E-011 end RHOVAL call RHOVAL, iatom: 10 Born 0 2.397405527360883E-002 Born 1 2.392603264640363E-002 Born 2 4.834792547076390E-005 Born 3 5.237556458360943E-008 Born 4 3.491563909458649E-011 end RHOVAL call RHOVAL, iatom: 11 Born 0 2.397405527360883E-002 Born 1 2.392603264640363E-002 Born 2 4.834792547076390E-005 Born 3 5.237556458360943E-008 Born 4 3.491563909458649E-011 end RHOVAL call RHOVAL, iatom: 12 Born 0 2.397405527360883E-002 Born 1 2.392603264640363E-002 Born 2 4.834792547076390E-005 Born 3 5.237556458360943E-008 Born 4 3.491563909458649E-011 end RHOVAL call RHOVAL, iatom: 13 Born 0 2.397405527360883E-002 Born 1 2.392603264640363E-002 Born 2 4.834792547076390E-005 Born 3 5.237556458360943E-008 Born 4 3.491563909458649E-011 end RHOVAL [energyloop] Energy ie= 35 call CALCTMAT Born 0 90.6986949152372 Born 1 1.960482916329082E-002 Born 2 4.093093096802389E-005 Born 3 4.509859224517493E-008 Born 4 3.035412098290990E-011 call CALCTMAT call CALCTMAT Born 0 1.964539600100335E-002 Born 1 1.960482916329082E-002 Born 2 4.093093096802389E-005 Born 3 4.509859224517493E-008 Born 4 3.035412098290990E-011 call CALCTMAT call CALCTMAT Born 0 1.964539600100335E-002 Born 1 1.960482916329082E-002 Born 2 4.093093096802389E-005 Born 3 4.509859224517493E-008 Born 4 3.035412098290990E-011 call CALCTMAT call CALCTMAT Born 0 1.964539600100335E-002 Born 1 1.960482916329082E-002 Born 2 4.093093096802389E-005 Born 3 4.509859224517493E-008 Born 4 3.035412098290990E-011 call CALCTMAT call CALCTMAT Born 0 1.964539600100335E-002 Born 1 1.960482916329082E-002 Born 2 4.093093096802389E-005 Born 3 4.509859224517493E-008 Born 4 3.035412098290990E-011 call CALCTMAT call CALCTMAT Born 0 1.964539600100335E-002 Born 1 1.960482916329082E-002 Born 2 4.093093096802389E-005 Born 3 4.509859224517493E-008 Born 4 3.035412098290990E-011 call CALCTMAT call CALCTMAT Born 0 1.964539600100335E-002 Born 1 1.960482916329082E-002 Born 2 4.093093096802389E-005 Born 3 4.509859224517493E-008 Born 4 3.035412098290990E-011 call CALCTMAT call CALCTMAT Born 0 1.964539600100335E-002 Born 1 1.960482916329082E-002 Born 2 4.093093096802389E-005 Born 3 4.509859224517493E-008 Born 4 3.035412098290990E-011 call CALCTMAT call CALCTMAT Born 0 1.964539600100335E-002 Born 1 1.960482916329082E-002 Born 2 4.093093096802389E-005 Born 3 4.509859224517493E-008 Born 4 3.035412098290990E-011 call CALCTMAT call CALCTMAT Born 0 1.964539600100335E-002 Born 1 1.960482916329082E-002 Born 2 4.093093096802389E-005 Born 3 4.509859224517493E-008 Born 4 3.035412098290990E-011 call CALCTMAT call CALCTMAT Born 0 1.964539600100335E-002 Born 1 1.960482916329082E-002 Born 2 4.093093096802389E-005 Born 3 4.509859224517493E-008 Born 4 3.035412098290990E-011 call CALCTMAT call CALCTMAT Born 0 1.964539600100335E-002 Born 1 1.960482916329082E-002 Born 2 4.093093096802389E-005 Born 3 4.509859224517493E-008 Born 4 3.035412098290990E-011 call CALCTMAT call CALCTMAT Born 0 1.964539600100335E-002 Born 1 1.960482916329082E-002 Born 2 4.093093096802389E-005 Born 3 4.509859224517493E-008 Born 4 3.035412098290990E-011 call CALCTMAT call gdyson end call gdyson call RHOVAL, iatom: 1 Born 0 292.047500099087 Born 1 1.960482916329082E-002 Born 2 4.093093096802389E-005 Born 3 4.509859224517493E-008 Born 4 3.035412098290990E-011 end RHOVAL call RHOVAL, iatom: 2 Born 0 1.964539600100335E-002 Born 1 1.960482916329082E-002 Born 2 4.093093096802389E-005 Born 3 4.509859224517493E-008 Born 4 3.035412098290990E-011 end RHOVAL call RHOVAL, iatom: 3 Born 0 1.964539600100335E-002 Born 1 1.960482916329082E-002 Born 2 4.093093096802389E-005 Born 3 4.509859224517493E-008 Born 4 3.035412098290990E-011 end RHOVAL call RHOVAL, iatom: 4 Born 0 1.964539600100335E-002 Born 1 1.960482916329082E-002 Born 2 4.093093096802389E-005 Born 3 4.509859224517493E-008 Born 4 3.035412098290990E-011 end RHOVAL call RHOVAL, iatom: 5 Born 0 1.964539600100335E-002 Born 1 1.960482916329082E-002 Born 2 4.093093096802389E-005 Born 3 4.509859224517493E-008 Born 4 3.035412098290990E-011 end RHOVAL call RHOVAL, iatom: 6 Born 0 1.964539600100335E-002 Born 1 1.960482916329082E-002 Born 2 4.093093096802389E-005 Born 3 4.509859224517493E-008 Born 4 3.035412098290990E-011 end RHOVAL call RHOVAL, iatom: 7 Born 0 1.964539600100335E-002 Born 1 1.960482916329082E-002 Born 2 4.093093096802389E-005 Born 3 4.509859224517493E-008 Born 4 3.035412098290990E-011 end RHOVAL call RHOVAL, iatom: 8 Born 0 1.964539600100335E-002 Born 1 1.960482916329082E-002 Born 2 4.093093096802389E-005 Born 3 4.509859224517493E-008 Born 4 3.035412098290990E-011 end RHOVAL call RHOVAL, iatom: 9 Born 0 1.964539600100335E-002 Born 1 1.960482916329082E-002 Born 2 4.093093096802389E-005 Born 3 4.509859224517493E-008 Born 4 3.035412098290990E-011 end RHOVAL call RHOVAL, iatom: 10 Born 0 1.964539600100335E-002 Born 1 1.960482916329082E-002 Born 2 4.093093096802389E-005 Born 3 4.509859224517493E-008 Born 4 3.035412098290990E-011 end RHOVAL call RHOVAL, iatom: 11 Born 0 1.964539600100335E-002 Born 1 1.960482916329082E-002 Born 2 4.093093096802389E-005 Born 3 4.509859224517493E-008 Born 4 3.035412098290990E-011 end RHOVAL call RHOVAL, iatom: 12 Born 0 1.964539600100335E-002 Born 1 1.960482916329082E-002 Born 2 4.093093096802389E-005 Born 3 4.509859224517493E-008 Born 4 3.035412098290990E-011 end RHOVAL call RHOVAL, iatom: 13 Born 0 1.964539600100335E-002 Born 1 1.960482916329082E-002 Born 2 4.093093096802389E-005 Born 3 4.509859224517493E-008 Born 4 3.035412098290990E-011 end RHOVAL [energyloop] Energy ie= 36 call CALCTMAT Born 0 68.6948942730146 Born 1 1.565298445214322E-002 Born 2 3.385551439326130E-005 Born 3 3.797107298352139E-008 Born 4 2.581032822044391E-011 call CALCTMAT call CALCTMAT Born 0 1.568643982807796E-002 Born 1 1.565298445214322E-002 Born 2 3.385551439326130E-005 Born 3 3.797107298352139E-008 Born 4 2.581032822044391E-011 call CALCTMAT call CALCTMAT Born 0 1.568643982807796E-002 Born 1 1.565298445214322E-002 Born 2 3.385551439326130E-005 Born 3 3.797107298352139E-008 Born 4 2.581032822044391E-011 call CALCTMAT call CALCTMAT Born 0 1.568643982807796E-002 Born 1 1.565298445214322E-002 Born 2 3.385551439326130E-005 Born 3 3.797107298352139E-008 Born 4 2.581032822044391E-011 call CALCTMAT call CALCTMAT Born 0 1.568643982807796E-002 Born 1 1.565298445214322E-002 Born 2 3.385551439326130E-005 Born 3 3.797107298352139E-008 Born 4 2.581032822044391E-011 call CALCTMAT call CALCTMAT Born 0 1.568643982807796E-002 Born 1 1.565298445214322E-002 Born 2 3.385551439326130E-005 Born 3 3.797107298352139E-008 Born 4 2.581032822044391E-011 call CALCTMAT call CALCTMAT Born 0 1.568643982807796E-002 Born 1 1.565298445214322E-002 Born 2 3.385551439326130E-005 Born 3 3.797107298352139E-008 Born 4 2.581032822044391E-011 call CALCTMAT call CALCTMAT Born 0 1.568643982807796E-002 Born 1 1.565298445214322E-002 Born 2 3.385551439326130E-005 Born 3 3.797107298352139E-008 Born 4 2.581032822044391E-011 call CALCTMAT call CALCTMAT Born 0 1.568643982807796E-002 Born 1 1.565298445214322E-002 Born 2 3.385551439326130E-005 Born 3 3.797107298352139E-008 Born 4 2.581032822044391E-011 call CALCTMAT call CALCTMAT Born 0 1.568643982807796E-002 Born 1 1.565298445214322E-002 Born 2 3.385551439326130E-005 Born 3 3.797107298352139E-008 Born 4 2.581032822044391E-011 call CALCTMAT call CALCTMAT Born 0 1.568643982807796E-002 Born 1 1.565298445214322E-002 Born 2 3.385551439326130E-005 Born 3 3.797107298352139E-008 Born 4 2.581032822044391E-011 call CALCTMAT call CALCTMAT Born 0 1.568643982807796E-002 Born 1 1.565298445214322E-002 Born 2 3.385551439326130E-005 Born 3 3.797107298352139E-008 Born 4 2.581032822044391E-011 call CALCTMAT call CALCTMAT Born 0 1.568643982807796E-002 Born 1 1.565298445214322E-002 Born 2 3.385551439326130E-005 Born 3 3.797107298352139E-008 Born 4 2.581032822044391E-011 call CALCTMAT call gdyson end call gdyson call RHOVAL, iatom: 1 Born 0 236.720772012278 Born 1 1.565298445214322E-002 Born 2 3.385551439326130E-005 Born 3 3.797107298352139E-008 Born 4 2.581032822044391E-011 end RHOVAL call RHOVAL, iatom: 2 Born 0 1.568643982807796E-002 Born 1 1.565298445214322E-002 Born 2 3.385551439326130E-005 Born 3 3.797107298352139E-008 Born 4 2.581032822044391E-011 end RHOVAL call RHOVAL, iatom: 3 Born 0 1.568643982807796E-002 Born 1 1.565298445214322E-002 Born 2 3.385551439326130E-005 Born 3 3.797107298352139E-008 Born 4 2.581032822044391E-011 end RHOVAL call RHOVAL, iatom: 4 Born 0 1.568643982807796E-002 Born 1 1.565298445214322E-002 Born 2 3.385551439326130E-005 Born 3 3.797107298352139E-008 Born 4 2.581032822044391E-011 end RHOVAL call RHOVAL, iatom: 5 Born 0 1.568643982807796E-002 Born 1 1.565298445214322E-002 Born 2 3.385551439326130E-005 Born 3 3.797107298352139E-008 Born 4 2.581032822044391E-011 end RHOVAL call RHOVAL, iatom: 6 Born 0 1.568643982807796E-002 Born 1 1.565298445214322E-002 Born 2 3.385551439326130E-005 Born 3 3.797107298352139E-008 Born 4 2.581032822044391E-011 end RHOVAL call RHOVAL, iatom: 7 Born 0 1.568643982807796E-002 Born 1 1.565298445214322E-002 Born 2 3.385551439326130E-005 Born 3 3.797107298352139E-008 Born 4 2.581032822044391E-011 end RHOVAL call RHOVAL, iatom: 8 Born 0 1.568643982807796E-002 Born 1 1.565298445214322E-002 Born 2 3.385551439326130E-005 Born 3 3.797107298352139E-008 Born 4 2.581032822044391E-011 end RHOVAL call RHOVAL, iatom: 9 Born 0 1.568643982807796E-002 Born 1 1.565298445214322E-002 Born 2 3.385551439326130E-005 Born 3 3.797107298352139E-008 Born 4 2.581032822044391E-011 end RHOVAL call RHOVAL, iatom: 10 Born 0 1.568643982807796E-002 Born 1 1.565298445214322E-002 Born 2 3.385551439326130E-005 Born 3 3.797107298352139E-008 Born 4 2.581032822044391E-011 end RHOVAL call RHOVAL, iatom: 11 Born 0 1.568643982807796E-002 Born 1 1.565298445214322E-002 Born 2 3.385551439326130E-005 Born 3 3.797107298352139E-008 Born 4 2.581032822044391E-011 end RHOVAL call RHOVAL, iatom: 12 Born 0 1.568643982807796E-002 Born 1 1.565298445214322E-002 Born 2 3.385551439326130E-005 Born 3 3.797107298352139E-008 Born 4 2.581032822044391E-011 end RHOVAL call RHOVAL, iatom: 13 Born 0 1.568643982807796E-002 Born 1 1.565298445214322E-002 Born 2 3.385551439326130E-005 Born 3 3.797107298352139E-008 Born 4 2.581032822044391E-011 end RHOVAL [energyloop] Energy ie= 37 call CALCTMAT Born 0 20.4955552986746 Born 1 1.526800960445822E-002 Born 2 3.349878622734872E-005 Born 3 3.778823751178791E-008 Born 4 2.575826227328656E-011 call CALCTMAT call CALCTMAT Born 0 1.530114101409487E-002 Born 1 1.526800960445822E-002 Born 2 3.349878622734872E-005 Born 3 3.778823751178791E-008 Born 4 2.575826227328656E-011 call CALCTMAT call CALCTMAT Born 0 1.530114101409487E-002 Born 1 1.526800960445822E-002 Born 2 3.349878622734872E-005 Born 3 3.778823751178791E-008 Born 4 2.575826227328656E-011 call CALCTMAT call CALCTMAT Born 0 1.530114101409487E-002 Born 1 1.526800960445822E-002 Born 2 3.349878622734872E-005 Born 3 3.778823751178791E-008 Born 4 2.575826227328656E-011 call CALCTMAT call CALCTMAT Born 0 1.530114101409487E-002 Born 1 1.526800960445822E-002 Born 2 3.349878622734872E-005 Born 3 3.778823751178791E-008 Born 4 2.575826227328656E-011 call CALCTMAT call CALCTMAT Born 0 1.530114101409487E-002 Born 1 1.526800960445822E-002 Born 2 3.349878622734872E-005 Born 3 3.778823751178791E-008 Born 4 2.575826227328656E-011 call CALCTMAT call CALCTMAT Born 0 1.530114101409487E-002 Born 1 1.526800960445822E-002 Born 2 3.349878622734872E-005 Born 3 3.778823751178791E-008 Born 4 2.575826227328656E-011 call CALCTMAT call CALCTMAT Born 0 1.530114101409487E-002 Born 1 1.526800960445822E-002 Born 2 3.349878622734872E-005 Born 3 3.778823751178791E-008 Born 4 2.575826227328656E-011 call CALCTMAT call CALCTMAT Born 0 1.530114101409487E-002 Born 1 1.526800960445822E-002 Born 2 3.349878622734872E-005 Born 3 3.778823751178791E-008 Born 4 2.575826227328656E-011 call CALCTMAT call CALCTMAT Born 0 1.530114101409487E-002 Born 1 1.526800960445822E-002 Born 2 3.349878622734872E-005 Born 3 3.778823751178791E-008 Born 4 2.575826227328656E-011 call CALCTMAT call CALCTMAT Born 0 1.530114101409487E-002 Born 1 1.526800960445822E-002 Born 2 3.349878622734872E-005 Born 3 3.778823751178791E-008 Born 4 2.575826227328656E-011 call CALCTMAT call CALCTMAT Born 0 1.530114101409487E-002 Born 1 1.526800960445822E-002 Born 2 3.349878622734872E-005 Born 3 3.778823751178791E-008 Born 4 2.575826227328656E-011 call CALCTMAT call CALCTMAT Born 0 1.530114101409487E-002 Born 1 1.526800960445822E-002 Born 2 3.349878622734872E-005 Born 3 3.778823751178791E-008 Born 4 2.575826227328656E-011 call CALCTMAT call gdyson end call gdyson call RHOVAL, iatom: 1 Born 0 219.169664118297 Born 1 1.526800960445822E-002 Born 2 3.349878622734872E-005 Born 3 3.778823751178791E-008 Born 4 2.575826227328656E-011 end RHOVAL call RHOVAL, iatom: 2 Born 0 1.530114101409487E-002 Born 1 1.526800960445822E-002 Born 2 3.349878622734872E-005 Born 3 3.778823751178791E-008 Born 4 2.575826227328656E-011 end RHOVAL call RHOVAL, iatom: 3 Born 0 1.530114101409487E-002 Born 1 1.526800960445822E-002 Born 2 3.349878622734872E-005 Born 3 3.778823751178791E-008 Born 4 2.575826227328656E-011 end RHOVAL call RHOVAL, iatom: 4 Born 0 1.530114101409487E-002 Born 1 1.526800960445822E-002 Born 2 3.349878622734872E-005 Born 3 3.778823751178791E-008 Born 4 2.575826227328656E-011 end RHOVAL call RHOVAL, iatom: 5 Born 0 1.530114101409487E-002 Born 1 1.526800960445822E-002 Born 2 3.349878622734872E-005 Born 3 3.778823751178791E-008 Born 4 2.575826227328656E-011 end RHOVAL call RHOVAL, iatom: 6 Born 0 1.530114101409487E-002 Born 1 1.526800960445822E-002 Born 2 3.349878622734872E-005 Born 3 3.778823751178791E-008 Born 4 2.575826227328656E-011 end RHOVAL call RHOVAL, iatom: 7 Born 0 1.530114101409487E-002 Born 1 1.526800960445822E-002 Born 2 3.349878622734872E-005 Born 3 3.778823751178791E-008 Born 4 2.575826227328656E-011 end RHOVAL call RHOVAL, iatom: 8 Born 0 1.530114101409487E-002 Born 1 1.526800960445822E-002 Born 2 3.349878622734872E-005 Born 3 3.778823751178791E-008 Born 4 2.575826227328656E-011 end RHOVAL call RHOVAL, iatom: 9 Born 0 1.530114101409487E-002 Born 1 1.526800960445822E-002 Born 2 3.349878622734872E-005 Born 3 3.778823751178791E-008 Born 4 2.575826227328656E-011 end RHOVAL call RHOVAL, iatom: 10 Born 0 1.530114101409487E-002 Born 1 1.526800960445822E-002 Born 2 3.349878622734872E-005 Born 3 3.778823751178791E-008 Born 4 2.575826227328656E-011 end RHOVAL call RHOVAL, iatom: 11 Born 0 1.530114101409487E-002 Born 1 1.526800960445822E-002 Born 2 3.349878622734872E-005 Born 3 3.778823751178791E-008 Born 4 2.575826227328656E-011 end RHOVAL call RHOVAL, iatom: 12 Born 0 1.530114101409487E-002 Born 1 1.526800960445822E-002 Born 2 3.349878622734872E-005 Born 3 3.778823751178791E-008 Born 4 2.575826227328656E-011 end RHOVAL call RHOVAL, iatom: 13 Born 0 1.530114101409487E-002 Born 1 1.526800960445822E-002 Born 2 3.349878622734872E-005 Born 3 3.778823751178791E-008 Born 4 2.575826227328656E-011 end RHOVAL [energyloop] Energy ie= 38 call CALCTMAT Born 0 32.7694350094906 Born 1 1.617391037162179E-002 Born 2 3.587107638191531E-005 Born 3 4.058177585342137E-008 Born 4 2.769467112597992E-011 call CALCTMAT call CALCTMAT Born 0 1.620949985798657E-002 Born 1 1.617391037162179E-002 Born 2 3.587107638191531E-005 Born 3 4.058177585342137E-008 Born 4 2.769467112597992E-011 call CALCTMAT call CALCTMAT Born 0 1.620949985798657E-002 Born 1 1.617391037162179E-002 Born 2 3.587107638191531E-005 Born 3 4.058177585342137E-008 Born 4 2.769467112597992E-011 call CALCTMAT call CALCTMAT Born 0 1.620949985798657E-002 Born 1 1.617391037162179E-002 Born 2 3.587107638191531E-005 Born 3 4.058177585342137E-008 Born 4 2.769467112597992E-011 call CALCTMAT call CALCTMAT Born 0 1.620949985798657E-002 Born 1 1.617391037162179E-002 Born 2 3.587107638191531E-005 Born 3 4.058177585342137E-008 Born 4 2.769467112597992E-011 call CALCTMAT call CALCTMAT Born 0 1.620949985798657E-002 Born 1 1.617391037162179E-002 Born 2 3.587107638191531E-005 Born 3 4.058177585342137E-008 Born 4 2.769467112597992E-011 call CALCTMAT call CALCTMAT Born 0 1.620949985798657E-002 Born 1 1.617391037162179E-002 Born 2 3.587107638191531E-005 Born 3 4.058177585342137E-008 Born 4 2.769467112597992E-011 call CALCTMAT call CALCTMAT Born 0 1.620949985798657E-002 Born 1 1.617391037162179E-002 Born 2 3.587107638191531E-005 Born 3 4.058177585342137E-008 Born 4 2.769467112597992E-011 call CALCTMAT call CALCTMAT Born 0 1.620949985798657E-002 Born 1 1.617391037162179E-002 Born 2 3.587107638191531E-005 Born 3 4.058177585342137E-008 Born 4 2.769467112597992E-011 call CALCTMAT call CALCTMAT Born 0 1.620949985798657E-002 Born 1 1.617391037162179E-002 Born 2 3.587107638191531E-005 Born 3 4.058177585342137E-008 Born 4 2.769467112597992E-011 call CALCTMAT call CALCTMAT Born 0 1.620949985798657E-002 Born 1 1.617391037162179E-002 Born 2 3.587107638191531E-005 Born 3 4.058177585342137E-008 Born 4 2.769467112597992E-011 call CALCTMAT call CALCTMAT Born 0 1.620949985798657E-002 Born 1 1.617391037162179E-002 Born 2 3.587107638191531E-005 Born 3 4.058177585342137E-008 Born 4 2.769467112597992E-011 call CALCTMAT call CALCTMAT Born 0 1.620949985798657E-002 Born 1 1.617391037162179E-002 Born 2 3.587107638191531E-005 Born 3 4.058177585342137E-008 Born 4 2.769467112597992E-011 call CALCTMAT call gdyson end call gdyson call RHOVAL, iatom: 1 Born 0 199.492237315418 Born 1 1.617391037162179E-002 Born 2 3.587107638191531E-005 Born 3 4.058177585342137E-008 Born 4 2.769467112597992E-011 end RHOVAL call RHOVAL, iatom: 2 Born 0 1.620949985798657E-002 Born 1 1.617391037162179E-002 Born 2 3.587107638191531E-005 Born 3 4.058177585342137E-008 Born 4 2.769467112597992E-011 end RHOVAL call RHOVAL, iatom: 3 Born 0 1.620949985798657E-002 Born 1 1.617391037162179E-002 Born 2 3.587107638191531E-005 Born 3 4.058177585342137E-008 Born 4 2.769467112597992E-011 end RHOVAL call RHOVAL, iatom: 4 Born 0 1.620949985798657E-002 Born 1 1.617391037162179E-002 Born 2 3.587107638191531E-005 Born 3 4.058177585342137E-008 Born 4 2.769467112597992E-011 end RHOVAL call RHOVAL, iatom: 5 Born 0 1.620949985798657E-002 Born 1 1.617391037162179E-002 Born 2 3.587107638191531E-005 Born 3 4.058177585342137E-008 Born 4 2.769467112597992E-011 end RHOVAL call RHOVAL, iatom: 6 Born 0 1.620949985798657E-002 Born 1 1.617391037162179E-002 Born 2 3.587107638191531E-005 Born 3 4.058177585342137E-008 Born 4 2.769467112597992E-011 end RHOVAL call RHOVAL, iatom: 7 Born 0 1.620949985798657E-002 Born 1 1.617391037162179E-002 Born 2 3.587107638191531E-005 Born 3 4.058177585342137E-008 Born 4 2.769467112597992E-011 end RHOVAL call RHOVAL, iatom: 8 Born 0 1.620949985798657E-002 Born 1 1.617391037162179E-002 Born 2 3.587107638191531E-005 Born 3 4.058177585342137E-008 Born 4 2.769467112597992E-011 end RHOVAL call RHOVAL, iatom: 9 Born 0 1.620949985798657E-002 Born 1 1.617391037162179E-002 Born 2 3.587107638191531E-005 Born 3 4.058177585342137E-008 Born 4 2.769467112597992E-011 end RHOVAL call RHOVAL, iatom: 10 Born 0 1.620949985798657E-002 Born 1 1.617391037162179E-002 Born 2 3.587107638191531E-005 Born 3 4.058177585342137E-008 Born 4 2.769467112597992E-011 end RHOVAL call RHOVAL, iatom: 11 Born 0 1.620949985798657E-002 Born 1 1.617391037162179E-002 Born 2 3.587107638191531E-005 Born 3 4.058177585342137E-008 Born 4 2.769467112597992E-011 end RHOVAL call RHOVAL, iatom: 12 Born 0 1.620949985798657E-002 Born 1 1.617391037162179E-002 Born 2 3.587107638191531E-005 Born 3 4.058177585342137E-008 Born 4 2.769467112597992E-011 end RHOVAL call RHOVAL, iatom: 13 Born 0 1.620949985798657E-002 Born 1 1.617391037162179E-002 Born 2 3.587107638191531E-005 Born 3 4.058177585342137E-008 Born 4 2.769467112597992E-011 end RHOVAL [energyloop] Energy ie= 39 call CALCTMAT Born 0 36.5597647332469 Born 1 1.714819328416897E-002 Born 2 3.838945778571456E-005 Born 3 4.353852100111867E-008 Born 4 2.973422967071365E-011 call CALCTMAT call CALCTMAT Born 0 1.718638827116990E-002 Born 1 1.714819328416897E-002 Born 2 3.838945778571456E-005 Born 3 4.353852100111867E-008 Born 4 2.973422967071365E-011 call CALCTMAT call CALCTMAT Born 0 1.718638827116990E-002 Born 1 1.714819328416897E-002 Born 2 3.838945778571456E-005 Born 3 4.353852100111867E-008 Born 4 2.973422967071365E-011 call CALCTMAT call CALCTMAT Born 0 1.718638827116990E-002 Born 1 1.714819328416897E-002 Born 2 3.838945778571456E-005 Born 3 4.353852100111867E-008 Born 4 2.973422967071365E-011 call CALCTMAT call CALCTMAT Born 0 1.718638827116990E-002 Born 1 1.714819328416897E-002 Born 2 3.838945778571456E-005 Born 3 4.353852100111867E-008 Born 4 2.973422967071365E-011 call CALCTMAT call CALCTMAT Born 0 1.718638827116990E-002 Born 1 1.714819328416897E-002 Born 2 3.838945778571456E-005 Born 3 4.353852100111867E-008 Born 4 2.973422967071365E-011 call CALCTMAT call CALCTMAT Born 0 1.718638827116990E-002 Born 1 1.714819328416897E-002 Born 2 3.838945778571456E-005 Born 3 4.353852100111867E-008 Born 4 2.973422967071365E-011 call CALCTMAT call CALCTMAT Born 0 1.718638827116990E-002 Born 1 1.714819328416897E-002 Born 2 3.838945778571456E-005 Born 3 4.353852100111867E-008 Born 4 2.973422967071365E-011 call CALCTMAT call CALCTMAT Born 0 1.718638827116990E-002 Born 1 1.714819328416897E-002 Born 2 3.838945778571456E-005 Born 3 4.353852100111867E-008 Born 4 2.973422967071365E-011 call CALCTMAT call CALCTMAT Born 0 1.718638827116990E-002 Born 1 1.714819328416897E-002 Born 2 3.838945778571456E-005 Born 3 4.353852100111867E-008 Born 4 2.973422967071365E-011 call CALCTMAT call CALCTMAT Born 0 1.718638827116990E-002 Born 1 1.714819328416897E-002 Born 2 3.838945778571456E-005 Born 3 4.353852100111867E-008 Born 4 2.973422967071365E-011 call CALCTMAT call CALCTMAT Born 0 1.718638827116990E-002 Born 1 1.714819328416897E-002 Born 2 3.838945778571456E-005 Born 3 4.353852100111867E-008 Born 4 2.973422967071365E-011 call CALCTMAT call CALCTMAT Born 0 1.718638827116990E-002 Born 1 1.714819328416897E-002 Born 2 3.838945778571456E-005 Born 3 4.353852100111867E-008 Born 4 2.973422967071365E-011 call CALCTMAT call gdyson end call gdyson call RHOVAL, iatom: 1 Born 0 175.540232137148 Born 1 1.714819328416897E-002 Born 2 3.838945778571456E-005 Born 3 4.353852100111867E-008 Born 4 2.973422967071365E-011 end RHOVAL call RHOVAL, iatom: 2 Born 0 1.718638827116990E-002 Born 1 1.714819328416897E-002 Born 2 3.838945778571456E-005 Born 3 4.353852100111867E-008 Born 4 2.973422967071365E-011 end RHOVAL call RHOVAL, iatom: 3 Born 0 1.718638827116990E-002 Born 1 1.714819328416897E-002 Born 2 3.838945778571456E-005 Born 3 4.353852100111867E-008 Born 4 2.973422967071365E-011 end RHOVAL call RHOVAL, iatom: 4 Born 0 1.718638827116990E-002 Born 1 1.714819328416897E-002 Born 2 3.838945778571456E-005 Born 3 4.353852100111867E-008 Born 4 2.973422967071365E-011 end RHOVAL call RHOVAL, iatom: 5 Born 0 1.718638827116990E-002 Born 1 1.714819328416897E-002 Born 2 3.838945778571456E-005 Born 3 4.353852100111867E-008 Born 4 2.973422967071365E-011 end RHOVAL call RHOVAL, iatom: 6 Born 0 1.718638827116990E-002 Born 1 1.714819328416897E-002 Born 2 3.838945778571456E-005 Born 3 4.353852100111867E-008 Born 4 2.973422967071365E-011 end RHOVAL call RHOVAL, iatom: 7 Born 0 1.718638827116990E-002 Born 1 1.714819328416897E-002 Born 2 3.838945778571456E-005 Born 3 4.353852100111867E-008 Born 4 2.973422967071365E-011 end RHOVAL call RHOVAL, iatom: 8 Born 0 1.718638827116990E-002 Born 1 1.714819328416897E-002 Born 2 3.838945778571456E-005 Born 3 4.353852100111867E-008 Born 4 2.973422967071365E-011 end RHOVAL call RHOVAL, iatom: 9 Born 0 1.718638827116990E-002 Born 1 1.714819328416897E-002 Born 2 3.838945778571456E-005 Born 3 4.353852100111867E-008 Born 4 2.973422967071365E-011 end RHOVAL call RHOVAL, iatom: 10 Born 0 1.718638827116990E-002 Born 1 1.714819328416897E-002 Born 2 3.838945778571456E-005 Born 3 4.353852100111867E-008 Born 4 2.973422967071365E-011 end RHOVAL call RHOVAL, iatom: 11 Born 0 1.718638827116990E-002 Born 1 1.714819328416897E-002 Born 2 3.838945778571456E-005 Born 3 4.353852100111867E-008 Born 4 2.973422967071365E-011 end RHOVAL call RHOVAL, iatom: 12 Born 0 1.718638827116990E-002 Born 1 1.714819328416897E-002 Born 2 3.838945778571456E-005 Born 3 4.353852100111867E-008 Born 4 2.973422967071365E-011 end RHOVAL call RHOVAL, iatom: 13 Born 0 1.718638827116990E-002 Born 1 1.714819328416897E-002 Born 2 3.838945778571456E-005 Born 3 4.353852100111867E-008 Born 4 2.973422967071365E-011 end RHOVAL [energyloop] Energy ie= 40 call CALCTMAT Born 0 40.7815572097402 Born 1 1.814975351687359E-002 Born 2 4.094798112969772E-005 Born 3 4.653466068867102E-008 Born 4 3.180703909700458E-011 call CALCTMAT call CALCTMAT Born 0 1.819059064523787E-002 Born 1 1.814975351687359E-002 Born 2 4.094798112969772E-005 Born 3 4.653466068867102E-008 Born 4 3.180703909700458E-011 call CALCTMAT call CALCTMAT Born 0 1.819059064523787E-002 Born 1 1.814975351687359E-002 Born 2 4.094798112969772E-005 Born 3 4.653466068867102E-008 Born 4 3.180703909700458E-011 call CALCTMAT call CALCTMAT Born 0 1.819059064523787E-002 Born 1 1.814975351687359E-002 Born 2 4.094798112969772E-005 Born 3 4.653466068867102E-008 Born 4 3.180703909700458E-011 call CALCTMAT call CALCTMAT Born 0 1.819059064523787E-002 Born 1 1.814975351687359E-002 Born 2 4.094798112969772E-005 Born 3 4.653466068867102E-008 Born 4 3.180703909700458E-011 call CALCTMAT call CALCTMAT Born 0 1.819059064523787E-002 Born 1 1.814975351687359E-002 Born 2 4.094798112969772E-005 Born 3 4.653466068867102E-008 Born 4 3.180703909700458E-011 call CALCTMAT call CALCTMAT Born 0 1.819059064523787E-002 Born 1 1.814975351687359E-002 Born 2 4.094798112969772E-005 Born 3 4.653466068867102E-008 Born 4 3.180703909700458E-011 call CALCTMAT call CALCTMAT Born 0 1.819059064523787E-002 Born 1 1.814975351687359E-002 Born 2 4.094798112969772E-005 Born 3 4.653466068867102E-008 Born 4 3.180703909700458E-011 call CALCTMAT call CALCTMAT Born 0 1.819059064523787E-002 Born 1 1.814975351687359E-002 Born 2 4.094798112969772E-005 Born 3 4.653466068867102E-008 Born 4 3.180703909700458E-011 call CALCTMAT call CALCTMAT Born 0 1.819059064523787E-002 Born 1 1.814975351687359E-002 Born 2 4.094798112969772E-005 Born 3 4.653466068867102E-008 Born 4 3.180703909700458E-011 call CALCTMAT call CALCTMAT Born 0 1.819059064523787E-002 Born 1 1.814975351687359E-002 Born 2 4.094798112969772E-005 Born 3 4.653466068867102E-008 Born 4 3.180703909700458E-011 call CALCTMAT call CALCTMAT Born 0 1.819059064523787E-002 Born 1 1.814975351687359E-002 Born 2 4.094798112969772E-005 Born 3 4.653466068867102E-008 Born 4 3.180703909700458E-011 call CALCTMAT call CALCTMAT Born 0 1.819059064523787E-002 Born 1 1.814975351687359E-002 Born 2 4.094798112969772E-005 Born 3 4.653466068867102E-008 Born 4 3.180703909700458E-011 call CALCTMAT call gdyson end call gdyson call RHOVAL, iatom: 1 Born 0 146.575086423216 Born 1 1.814975351687359E-002 Born 2 4.094798112969772E-005 Born 3 4.653466068867102E-008 Born 4 3.180703909700458E-011 end RHOVAL call RHOVAL, iatom: 2 Born 0 1.819059064523787E-002 Born 1 1.814975351687359E-002 Born 2 4.094798112969772E-005 Born 3 4.653466068867102E-008 Born 4 3.180703909700458E-011 end RHOVAL call RHOVAL, iatom: 3 Born 0 1.819059064523787E-002 Born 1 1.814975351687359E-002 Born 2 4.094798112969772E-005 Born 3 4.653466068867102E-008 Born 4 3.180703909700458E-011 end RHOVAL call RHOVAL, iatom: 4 Born 0 1.819059064523787E-002 Born 1 1.814975351687359E-002 Born 2 4.094798112969772E-005 Born 3 4.653466068867102E-008 Born 4 3.180703909700458E-011 end RHOVAL call RHOVAL, iatom: 5 Born 0 1.819059064523787E-002 Born 1 1.814975351687359E-002 Born 2 4.094798112969772E-005 Born 3 4.653466068867102E-008 Born 4 3.180703909700458E-011 end RHOVAL call RHOVAL, iatom: 6 Born 0 1.819059064523787E-002 Born 1 1.814975351687359E-002 Born 2 4.094798112969772E-005 Born 3 4.653466068867102E-008 Born 4 3.180703909700458E-011 end RHOVAL call RHOVAL, iatom: 7 Born 0 1.819059064523787E-002 Born 1 1.814975351687359E-002 Born 2 4.094798112969772E-005 Born 3 4.653466068867102E-008 Born 4 3.180703909700458E-011 end RHOVAL call RHOVAL, iatom: 8 Born 0 1.819059064523787E-002 Born 1 1.814975351687359E-002 Born 2 4.094798112969772E-005 Born 3 4.653466068867102E-008 Born 4 3.180703909700458E-011 end RHOVAL call RHOVAL, iatom: 9 Born 0 1.819059064523787E-002 Born 1 1.814975351687359E-002 Born 2 4.094798112969772E-005 Born 3 4.653466068867102E-008 Born 4 3.180703909700458E-011 end RHOVAL call RHOVAL, iatom: 10 Born 0 1.819059064523787E-002 Born 1 1.814975351687359E-002 Born 2 4.094798112969772E-005 Born 3 4.653466068867102E-008 Born 4 3.180703909700458E-011 end RHOVAL call RHOVAL, iatom: 11 Born 0 1.819059064523787E-002 Born 1 1.814975351687359E-002 Born 2 4.094798112969772E-005 Born 3 4.653466068867102E-008 Born 4 3.180703909700458E-011 end RHOVAL call RHOVAL, iatom: 12 Born 0 1.819059064523787E-002 Born 1 1.814975351687359E-002 Born 2 4.094798112969772E-005 Born 3 4.653466068867102E-008 Born 4 3.180703909700458E-011 end RHOVAL call RHOVAL, iatom: 13 Born 0 1.819059064523787E-002 Born 1 1.814975351687359E-002 Born 2 4.094798112969772E-005 Born 3 4.653466068867102E-008 Born 4 3.180703909700458E-011 end RHOVAL [energyloop] Energy ie= 41 call CALCTMAT Born 0 45.2119678093093 Born 1 1.910680963376249E-002 Born 2 4.336627170010163E-005 Born 3 4.936018628202413E-008 Born 4 3.376810171080530E-011 call CALCTMAT call CALCTMAT Born 0 1.915013869479992E-002 Born 1 1.910680963376249E-002 Born 2 4.336627170010163E-005 Born 3 4.936018628202413E-008 Born 4 3.376810171080530E-011 call CALCTMAT call CALCTMAT Born 0 1.915013869479992E-002 Born 1 1.910680963376249E-002 Born 2 4.336627170010163E-005 Born 3 4.936018628202413E-008 Born 4 3.376810171080530E-011 call CALCTMAT call CALCTMAT Born 0 1.915013869479992E-002 Born 1 1.910680963376249E-002 Born 2 4.336627170010163E-005 Born 3 4.936018628202413E-008 Born 4 3.376810171080530E-011 call CALCTMAT call CALCTMAT Born 0 1.915013869479992E-002 Born 1 1.910680963376249E-002 Born 2 4.336627170010163E-005 Born 3 4.936018628202413E-008 Born 4 3.376810171080530E-011 call CALCTMAT call CALCTMAT Born 0 1.915013869479992E-002 Born 1 1.910680963376249E-002 Born 2 4.336627170010163E-005 Born 3 4.936018628202413E-008 Born 4 3.376810171080530E-011 call CALCTMAT call CALCTMAT Born 0 1.915013869479992E-002 Born 1 1.910680963376249E-002 Born 2 4.336627170010163E-005 Born 3 4.936018628202413E-008 Born 4 3.376810171080530E-011 call CALCTMAT call CALCTMAT Born 0 1.915013869479992E-002 Born 1 1.910680963376249E-002 Born 2 4.336627170010163E-005 Born 3 4.936018628202413E-008 Born 4 3.376810171080530E-011 call CALCTMAT call CALCTMAT Born 0 1.915013869479992E-002 Born 1 1.910680963376249E-002 Born 2 4.336627170010163E-005 Born 3 4.936018628202413E-008 Born 4 3.376810171080530E-011 call CALCTMAT call CALCTMAT Born 0 1.915013869479992E-002 Born 1 1.910680963376249E-002 Born 2 4.336627170010163E-005 Born 3 4.936018628202413E-008 Born 4 3.376810171080530E-011 call CALCTMAT call CALCTMAT Born 0 1.915013869479992E-002 Born 1 1.910680963376249E-002 Born 2 4.336627170010163E-005 Born 3 4.936018628202413E-008 Born 4 3.376810171080530E-011 call CALCTMAT call CALCTMAT Born 0 1.915013869479992E-002 Born 1 1.910680963376249E-002 Born 2 4.336627170010163E-005 Born 3 4.936018628202413E-008 Born 4 3.376810171080530E-011 call CALCTMAT call CALCTMAT Born 0 1.915013869479992E-002 Born 1 1.910680963376249E-002 Born 2 4.336627170010163E-005 Born 3 4.936018628202413E-008 Born 4 3.376810171080530E-011 call CALCTMAT call gdyson end call gdyson call RHOVAL, iatom: 1 Born 0 112.218627638515 Born 1 1.910680963376249E-002 Born 2 4.336627170010163E-005 Born 3 4.936018628202413E-008 Born 4 3.376810171080530E-011 end RHOVAL call RHOVAL, iatom: 2 Born 0 1.915013869479992E-002 Born 1 1.910680963376249E-002 Born 2 4.336627170010163E-005 Born 3 4.936018628202413E-008 Born 4 3.376810171080530E-011 end RHOVAL call RHOVAL, iatom: 3 Born 0 1.915013869479992E-002 Born 1 1.910680963376249E-002 Born 2 4.336627170010163E-005 Born 3 4.936018628202413E-008 Born 4 3.376810171080530E-011 end RHOVAL call RHOVAL, iatom: 4 Born 0 1.915013869479992E-002 Born 1 1.910680963376249E-002 Born 2 4.336627170010163E-005 Born 3 4.936018628202413E-008 Born 4 3.376810171080530E-011 end RHOVAL call RHOVAL, iatom: 5 Born 0 1.915013869479992E-002 Born 1 1.910680963376249E-002 Born 2 4.336627170010163E-005 Born 3 4.936018628202413E-008 Born 4 3.376810171080530E-011 end RHOVAL call RHOVAL, iatom: 6 Born 0 1.915013869479992E-002 Born 1 1.910680963376249E-002 Born 2 4.336627170010163E-005 Born 3 4.936018628202413E-008 Born 4 3.376810171080530E-011 end RHOVAL call RHOVAL, iatom: 7 Born 0 1.915013869479992E-002 Born 1 1.910680963376249E-002 Born 2 4.336627170010163E-005 Born 3 4.936018628202413E-008 Born 4 3.376810171080530E-011 end RHOVAL call RHOVAL, iatom: 8 Born 0 1.915013869479992E-002 Born 1 1.910680963376249E-002 Born 2 4.336627170010163E-005 Born 3 4.936018628202413E-008 Born 4 3.376810171080530E-011 end RHOVAL call RHOVAL, iatom: 9 Born 0 1.915013869479992E-002 Born 1 1.910680963376249E-002 Born 2 4.336627170010163E-005 Born 3 4.936018628202413E-008 Born 4 3.376810171080530E-011 end RHOVAL call RHOVAL, iatom: 10 Born 0 1.915013869479992E-002 Born 1 1.910680963376249E-002 Born 2 4.336627170010163E-005 Born 3 4.936018628202413E-008 Born 4 3.376810171080530E-011 end RHOVAL call RHOVAL, iatom: 11 Born 0 1.915013869479992E-002 Born 1 1.910680963376249E-002 Born 2 4.336627170010163E-005 Born 3 4.936018628202413E-008 Born 4 3.376810171080530E-011 end RHOVAL call RHOVAL, iatom: 12 Born 0 1.915013869479992E-002 Born 1 1.910680963376249E-002 Born 2 4.336627170010163E-005 Born 3 4.936018628202413E-008 Born 4 3.376810171080530E-011 end RHOVAL call RHOVAL, iatom: 13 Born 0 1.915013869479992E-002 Born 1 1.910680963376249E-002 Born 2 4.336627170010163E-005 Born 3 4.936018628202413E-008 Born 4 3.376810171080530E-011 end RHOVAL [energyloop] Energy ie= 42 call CALCTMAT Born 0 49.4214926920900 Born 1 1.991573972688480E-002 Born 2 4.538759559604092E-005 Born 3 5.171667339428333E-008 Born 4 3.539110448712687E-011 call CALCTMAT call CALCTMAT Born 0 1.996114609203874E-002 Born 1 1.991573972688480E-002 Born 2 4.538759559604092E-005 Born 3 5.171667339428333E-008 Born 4 3.539110448712687E-011 call CALCTMAT call CALCTMAT Born 0 1.996114609203874E-002 Born 1 1.991573972688480E-002 Born 2 4.538759559604092E-005 Born 3 5.171667339428333E-008 Born 4 3.539110448712687E-011 call CALCTMAT call CALCTMAT Born 0 1.996114609203874E-002 Born 1 1.991573972688480E-002 Born 2 4.538759559604092E-005 Born 3 5.171667339428333E-008 Born 4 3.539110448712687E-011 call CALCTMAT call CALCTMAT Born 0 1.996114609203874E-002 Born 1 1.991573972688480E-002 Born 2 4.538759559604092E-005 Born 3 5.171667339428333E-008 Born 4 3.539110448712687E-011 call CALCTMAT call CALCTMAT Born 0 1.996114609203874E-002 Born 1 1.991573972688480E-002 Born 2 4.538759559604092E-005 Born 3 5.171667339428333E-008 Born 4 3.539110448712687E-011 call CALCTMAT call CALCTMAT Born 0 1.996114609203874E-002 Born 1 1.991573972688480E-002 Born 2 4.538759559604092E-005 Born 3 5.171667339428333E-008 Born 4 3.539110448712687E-011 call CALCTMAT call CALCTMAT Born 0 1.996114609203874E-002 Born 1 1.991573972688480E-002 Born 2 4.538759559604092E-005 Born 3 5.171667339428333E-008 Born 4 3.539110448712687E-011 call CALCTMAT call CALCTMAT Born 0 1.996114609203874E-002 Born 1 1.991573972688480E-002 Born 2 4.538759559604092E-005 Born 3 5.171667339428333E-008 Born 4 3.539110448712687E-011 call CALCTMAT call CALCTMAT Born 0 1.996114609203874E-002 Born 1 1.991573972688480E-002 Born 2 4.538759559604092E-005 Born 3 5.171667339428333E-008 Born 4 3.539110448712687E-011 call CALCTMAT call CALCTMAT Born 0 1.996114609203874E-002 Born 1 1.991573972688480E-002 Born 2 4.538759559604092E-005 Born 3 5.171667339428333E-008 Born 4 3.539110448712687E-011 call CALCTMAT call CALCTMAT Born 0 1.996114609203874E-002 Born 1 1.991573972688480E-002 Born 2 4.538759559604092E-005 Born 3 5.171667339428333E-008 Born 4 3.539110448712687E-011 call CALCTMAT call CALCTMAT Born 0 1.996114609203874E-002 Born 1 1.991573972688480E-002 Born 2 4.538759559604092E-005 Born 3 5.171667339428333E-008 Born 4 3.539110448712687E-011 call CALCTMAT call gdyson end call gdyson call RHOVAL, iatom: 1 Born 0 73.6204043485122 Born 1 1.991573972688480E-002 Born 2 4.538759559604092E-005 Born 3 5.171667339428333E-008 Born 4 3.539110448712687E-011 end RHOVAL call RHOVAL, iatom: 2 Born 0 1.996114609203874E-002 Born 1 1.991573972688480E-002 Born 2 4.538759559604092E-005 Born 3 5.171667339428333E-008 Born 4 3.539110448712687E-011 end RHOVAL call RHOVAL, iatom: 3 Born 0 1.996114609203874E-002 Born 1 1.991573972688480E-002 Born 2 4.538759559604092E-005 Born 3 5.171667339428333E-008 Born 4 3.539110448712687E-011 end RHOVAL call RHOVAL, iatom: 4 Born 0 1.996114609203874E-002 Born 1 1.991573972688480E-002 Born 2 4.538759559604092E-005 Born 3 5.171667339428333E-008 Born 4 3.539110448712687E-011 end RHOVAL call RHOVAL, iatom: 5 Born 0 1.996114609203874E-002 Born 1 1.991573972688480E-002 Born 2 4.538759559604092E-005 Born 3 5.171667339428333E-008 Born 4 3.539110448712687E-011 end RHOVAL call RHOVAL, iatom: 6 Born 0 1.996114609203874E-002 Born 1 1.991573972688480E-002 Born 2 4.538759559604092E-005 Born 3 5.171667339428333E-008 Born 4 3.539110448712687E-011 end RHOVAL call RHOVAL, iatom: 7 Born 0 1.996114609203874E-002 Born 1 1.991573972688480E-002 Born 2 4.538759559604092E-005 Born 3 5.171667339428333E-008 Born 4 3.539110448712687E-011 end RHOVAL call RHOVAL, iatom: 8 Born 0 1.996114609203874E-002 Born 1 1.991573972688480E-002 Born 2 4.538759559604092E-005 Born 3 5.171667339428333E-008 Born 4 3.539110448712687E-011 end RHOVAL call RHOVAL, iatom: 9 Born 0 1.996114609203874E-002 Born 1 1.991573972688480E-002 Born 2 4.538759559604092E-005 Born 3 5.171667339428333E-008 Born 4 3.539110448712687E-011 end RHOVAL call RHOVAL, iatom: 10 Born 0 1.996114609203874E-002 Born 1 1.991573972688480E-002 Born 2 4.538759559604092E-005 Born 3 5.171667339428333E-008 Born 4 3.539110448712687E-011 end RHOVAL call RHOVAL, iatom: 11 Born 0 1.996114609203874E-002 Born 1 1.991573972688480E-002 Born 2 4.538759559604092E-005 Born 3 5.171667339428333E-008 Born 4 3.539110448712687E-011 end RHOVAL call RHOVAL, iatom: 12 Born 0 1.996114609203874E-002 Born 1 1.991573972688480E-002 Born 2 4.538759559604092E-005 Born 3 5.171667339428333E-008 Born 4 3.539110448712687E-011 end RHOVAL call RHOVAL, iatom: 13 Born 0 1.996114609203874E-002 Born 1 1.991573972688480E-002 Born 2 4.538759559604092E-005 Born 3 5.171667339428333E-008 Born 4 3.539110448712687E-011 end RHOVAL [energyloop] Energy ie= 43 call CALCTMAT Born 0 52.7831067938861 Born 1 2.045641088991560E-002 Born 2 4.671717974459264E-005 Born 3 5.326185074172452E-008 Born 4 3.645962693897034E-011 call CALCTMAT call CALCTMAT Born 0 2.050317760269906E-002 Born 1 2.045641088991560E-002 Born 2 4.671717974459264E-005 Born 3 5.326185074172452E-008 Born 4 3.645962693897034E-011 call CALCTMAT call CALCTMAT Born 0 2.050317760269906E-002 Born 1 2.045641088991560E-002 Born 2 4.671717974459264E-005 Born 3 5.326185074172452E-008 Born 4 3.645962693897034E-011 call CALCTMAT call CALCTMAT Born 0 2.050317760269906E-002 Born 1 2.045641088991560E-002 Born 2 4.671717974459264E-005 Born 3 5.326185074172452E-008 Born 4 3.645962693897034E-011 call CALCTMAT call CALCTMAT Born 0 2.050317760269906E-002 Born 1 2.045641088991560E-002 Born 2 4.671717974459264E-005 Born 3 5.326185074172452E-008 Born 4 3.645962693897034E-011 call CALCTMAT call CALCTMAT Born 0 2.050317760269906E-002 Born 1 2.045641088991560E-002 Born 2 4.671717974459264E-005 Born 3 5.326185074172452E-008 Born 4 3.645962693897034E-011 call CALCTMAT call CALCTMAT Born 0 2.050317760269906E-002 Born 1 2.045641088991560E-002 Born 2 4.671717974459264E-005 Born 3 5.326185074172452E-008 Born 4 3.645962693897034E-011 call CALCTMAT call CALCTMAT Born 0 2.050317760269906E-002 Born 1 2.045641088991560E-002 Born 2 4.671717974459264E-005 Born 3 5.326185074172452E-008 Born 4 3.645962693897034E-011 call CALCTMAT call CALCTMAT Born 0 2.050317760269906E-002 Born 1 2.045641088991560E-002 Born 2 4.671717974459264E-005 Born 3 5.326185074172452E-008 Born 4 3.645962693897034E-011 call CALCTMAT call CALCTMAT Born 0 2.050317760269906E-002 Born 1 2.045641088991560E-002 Born 2 4.671717974459264E-005 Born 3 5.326185074172452E-008 Born 4 3.645962693897034E-011 call CALCTMAT call CALCTMAT Born 0 2.050317760269906E-002 Born 1 2.045641088991560E-002 Born 2 4.671717974459264E-005 Born 3 5.326185074172452E-008 Born 4 3.645962693897034E-011 call CALCTMAT call CALCTMAT Born 0 2.050317760269906E-002 Born 1 2.045641088991560E-002 Born 2 4.671717974459264E-005 Born 3 5.326185074172452E-008 Born 4 3.645962693897034E-011 call CALCTMAT call CALCTMAT Born 0 2.050317760269906E-002 Born 1 2.045641088991560E-002 Born 2 4.671717974459264E-005 Born 3 5.326185074172452E-008 Born 4 3.645962693897034E-011 call CALCTMAT call gdyson end call gdyson call RHOVAL, iatom: 1 Born 0 46.5290431804412 Born 1 2.045641088991560E-002 Born 2 4.671717974459264E-005 Born 3 5.326185074172452E-008 Born 4 3.645962693897034E-011 end RHOVAL call RHOVAL, iatom: 2 Born 0 2.050317760269906E-002 Born 1 2.045641088991560E-002 Born 2 4.671717974459264E-005 Born 3 5.326185074172452E-008 Born 4 3.645962693897034E-011 end RHOVAL call RHOVAL, iatom: 3 Born 0 2.050317760269906E-002 Born 1 2.045641088991560E-002 Born 2 4.671717974459264E-005 Born 3 5.326185074172452E-008 Born 4 3.645962693897034E-011 end RHOVAL call RHOVAL, iatom: 4 Born 0 2.050317760269906E-002 Born 1 2.045641088991560E-002 Born 2 4.671717974459264E-005 Born 3 5.326185074172452E-008 Born 4 3.645962693897034E-011 end RHOVAL call RHOVAL, iatom: 5 Born 0 2.050317760269906E-002 Born 1 2.045641088991560E-002 Born 2 4.671717974459264E-005 Born 3 5.326185074172452E-008 Born 4 3.645962693897034E-011 end RHOVAL call RHOVAL, iatom: 6 Born 0 2.050317760269906E-002 Born 1 2.045641088991560E-002 Born 2 4.671717974459264E-005 Born 3 5.326185074172452E-008 Born 4 3.645962693897034E-011 end RHOVAL call RHOVAL, iatom: 7 Born 0 2.050317760269906E-002 Born 1 2.045641088991560E-002 Born 2 4.671717974459264E-005 Born 3 5.326185074172452E-008 Born 4 3.645962693897034E-011 end RHOVAL call RHOVAL, iatom: 8 Born 0 2.050317760269906E-002 Born 1 2.045641088991560E-002 Born 2 4.671717974459264E-005 Born 3 5.326185074172452E-008 Born 4 3.645962693897034E-011 end RHOVAL call RHOVAL, iatom: 9 Born 0 2.050317760269906E-002 Born 1 2.045641088991560E-002 Born 2 4.671717974459264E-005 Born 3 5.326185074172452E-008 Born 4 3.645962693897034E-011 end RHOVAL call RHOVAL, iatom: 10 Born 0 2.050317760269906E-002 Born 1 2.045641088991560E-002 Born 2 4.671717974459264E-005 Born 3 5.326185074172452E-008 Born 4 3.645962693897034E-011 end RHOVAL call RHOVAL, iatom: 11 Born 0 2.050317760269906E-002 Born 1 2.045641088991560E-002 Born 2 4.671717974459264E-005 Born 3 5.326185074172452E-008 Born 4 3.645962693897034E-011 end RHOVAL call RHOVAL, iatom: 12 Born 0 2.050317760269906E-002 Born 1 2.045641088991560E-002 Born 2 4.671717974459264E-005 Born 3 5.326185074172452E-008 Born 4 3.645962693897034E-011 end RHOVAL call RHOVAL, iatom: 13 Born 0 2.050317760269906E-002 Born 1 2.045641088991560E-002 Born 2 4.671717974459264E-005 Born 3 5.326185074172452E-008 Born 4 3.645962693897034E-011 end RHOVAL 02.05.2018 16:34:28: <<<<<<<<<<<<<<<<<<< end energyloop <<<<<<<<<<<<<<<<<<< 02.05.2018 16:34:28: >>>>>>>>>>>>>>>>>>>>> WRMOMS >>>>>>>>>>>>>>>>>>>>> ############################################ l-decomposed valence charges ############################################ ATOM Ne ========================== 1 s = 0.70326287 p = 0.74547339 d = 9.55348615 ns 9.55348615 ------------------- TOT 10.99999290 ========================== 2 s = 0.70326287 p = 0.74547339 d = 9.55348615 ns 9.55348615 ------------------- TOT 10.99999290 ========================== 3 s = 0.70326287 p = 0.74547339 d = 9.55348615 ns 9.55348615 ------------------- TOT 10.99999290 ========================== 4 s = 0.70326287 p = 0.74547339 d = 9.55348615 ns 9.55348615 ------------------- TOT 10.99999290 ========================== 5 s = 0.70326287 p = 0.74547339 d = 9.55348615 ns 9.55348615 ------------------- TOT 10.99999290 ========================== 6 s = 0.70326287 p = 0.74547339 d = 9.55348615 ns 9.55348615 ------------------- TOT 10.99999290 ========================== 7 s = 0.70326287 p = 0.74547339 d = 9.55348615 ns 9.55348615 ------------------- TOT 10.99999290 ========================== 8 s = 0.70326287 p = 0.74547339 d = 9.55348615 ns 9.55348615 ------------------- TOT 10.99999290 ========================== 9 s = 0.70326287 p = 0.74547339 d = 9.55348615 ns 9.55348615 ------------------- TOT 10.99999290 ========================== 10 s = 0.70326287 p = 0.74547339 d = 9.55348615 ns 9.55348615 ------------------- TOT 10.99999290 ========================== 11 s = 0.70326287 p = 0.74547339 d = 9.55348615 ns 9.55348615 ------------------- TOT 10.99999290 ========================== 12 s = 0.70326287 p = 0.74547339 d = 9.55348615 ns 9.55348615 ------------------- TOT 10.99999290 ========================== 13 s = 0.70326287 p = 0.74547339 d = 9.55348615 ns 9.55348615 ------------------- TOT 10.99999290 ############################################ 02.05.2018 16:34:28: <<<<<<<<<<<<<<<<<<< end WRMOMS <<<<<<<<<<<<<<<<<<< 02.05.2018 16:34:28: >>>>>>>>>>>>>>>>>>>>> rhocore >>>>>>>>>>>>>>>>>>>>> ---------------------------------------------------- ------- MODULE RHOCORE ------- ---------------------------------------------------- ATOM 1 nuclear charge 29.000000 core charge = 18.000000 ATOM 2 nuclear charge 29.000000 core charge = 18.000000 ATOM 3 nuclear charge 29.000000 core charge = 18.000000 ATOM 4 nuclear charge 29.000000 core charge = 18.000000 ATOM 5 nuclear charge 29.000000 core charge = 18.000000 ATOM 6 nuclear charge 29.000000 core charge = 18.000000 ATOM 7 nuclear charge 29.000000 core charge = 18.000000 ATOM 8 nuclear charge 29.000000 core charge = 18.000000 ATOM 9 nuclear charge 29.000000 core charge = 18.000000 ATOM 10 nuclear charge 29.000000 core charge = 18.000000 ATOM 11 nuclear charge 29.000000 core charge = 18.000000 ATOM 12 nuclear charge 29.000000 core charge = 18.000000 ATOM 13 nuclear charge 29.000000 core charge = 18.000000 02.05.2018 16:34:28: <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<< 02.05.2018 16:34:28: >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>> Atom 1 charge in wigner seitz cell = 28.999993 +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ITERATION 1 charge neutrality in unit cell = -0.000007 Atom 2 charge in wigner seitz cell = 28.999993 +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ITERATION 1 charge neutrality in unit cell = -0.000007 Atom 3 charge in wigner seitz cell = 28.999993 +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ITERATION 1 charge neutrality in unit cell = -0.000007 Atom 4 charge in wigner seitz cell = 28.999993 +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ITERATION 1 charge neutrality in unit cell = -0.000007 Atom 5 charge in wigner seitz cell = 28.999993 +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ITERATION 1 charge neutrality in unit cell = -0.000007 Atom 6 charge in wigner seitz cell = 28.999993 +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ITERATION 1 charge neutrality in unit cell = -0.000007 Atom 7 charge in wigner seitz cell = 28.999993 +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ITERATION 1 charge neutrality in unit cell = -0.000007 Atom 8 charge in wigner seitz cell = 28.999993 +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ITERATION 1 charge neutrality in unit cell = -0.000007 Atom 9 charge in wigner seitz cell = 28.999993 +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ITERATION 1 charge neutrality in unit cell = -0.000007 Atom 10 charge in wigner seitz cell = 28.999993 +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ITERATION 1 charge neutrality in unit cell = -0.000007 Atom 11 charge in wigner seitz cell = 28.999993 +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ITERATION 1 charge neutrality in unit cell = -0.000007 Atom 12 charge in wigner seitz cell = 28.999993 +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ITERATION 1 charge neutrality in unit cell = -0.000007 Atom 13 charge in wigner seitz cell = 28.999993 +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ITERATION 1 charge neutrality in unit cell = -0.000007 TOTAL mag. moment in unit cell = 0.000000 02.05.2018 16:34:28: <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<< 02.05.2018 16:34:28: >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>> 02.05.2018 16:34:28: <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<< 02.05.2018 16:34:28: >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 02.05.2018 16:34:28: <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<< 02.05.2018 16:34:28: >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>> 02.05.2018 16:34:28: >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>> 02.05.2018 16:34:28: >>>>>>>>>>>>>>>>>>>>> vxcdrv >>>>>>>>>>>>>>>>>>>>> SPHERE : read LEBEDEV mesh SPHERE for GGA: read LEBEDEV mesh 02.05.2018 16:34:29: <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<< 02.05.2018 16:34:29: >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>> 02.05.2018 16:34:29: <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<< 02.05.2018 16:34:29: >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>> 02.05.2018 16:34:29: <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<< 02.05.2018 16:34:29: >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>> rms-error for atom 1 :v+ + v- = 2.8353D-05 rms-error non spherical contribution for atom 1 :v+ + v- = 3.8872D-06 rms-error for atom 2 :v+ + v- = 2.2917D-05 rms-error non spherical contribution for atom 2 :v+ + v- = 3.9836D-06 rms-error for atom 3 :v+ + v- = 2.2917D-05 rms-error non spherical contribution for atom 3 :v+ + v- = 3.9836D-06 rms-error for atom 4 :v+ + v- = 2.2917D-05 rms-error non spherical contribution for atom 4 :v+ + v- = 3.9836D-06 rms-error for atom 5 :v+ + v- = 2.2917D-05 rms-error non spherical contribution for atom 5 :v+ + v- = 3.9836D-06 rms-error for atom 6 :v+ + v- = 2.2917D-05 rms-error non spherical contribution for atom 6 :v+ + v- = 3.9836D-06 rms-error for atom 7 :v+ + v- = 2.2917D-05 rms-error non spherical contribution for atom 7 :v+ + v- = 3.9836D-06 rms-error for atom 8 :v+ + v- = 2.2917D-05 rms-error non spherical contribution for atom 8 :v+ + v- = 3.9836D-06 rms-error for atom 9 :v+ + v- = 2.2917D-05 rms-error non spherical contribution for atom 9 :v+ + v- = 3.9836D-06 rms-error for atom 10 :v+ + v- = 2.2917D-05 rms-error non spherical contribution for atom 10 :v+ + v- = 3.9836D-06 rms-error for atom 11 :v+ + v- = 2.2917D-05 rms-error non spherical contribution for atom 11 :v+ + v- = 3.9836D-06 rms-error for atom 12 :v+ + v- = 2.2917D-05 rms-error non spherical contribution for atom 12 :v+ + v- = 3.9836D-06 rms-error for atom 13 :v+ + v- = 2.2917D-05 rms-error non spherical contribution for atom 13 :v+ + v- = 3.9836D-06 ITERATION 1 average rms-error : v+ + v- = 2.3716D-05 02.05.2018 16:34:29: <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<< 02.05.2018 16:34:29: >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>> cutting pot. ispin 1 iatom 1 ilm 2 rms 2.182707633879282E-016 cutting pot. ispin 1 iatom 1 ilm 3 rms 5.844088511327905E-018 cutting pot. ispin 1 iatom 1 ilm 4 rms 1.092021048410059E-016 cutting pot. ispin 1 iatom 1 ilm 5 rms 3.924036326963361E-018 cutting pot. ispin 1 iatom 1 ilm 6 rms 4.099801138120275E-018 cutting pot. ispin 1 iatom 1 ilm 7 rms 3.191052120412400E-015 cutting pot. ispin 1 iatom 1 ilm 8 rms 4.085454378948014E-018 cutting pot. ispin 1 iatom 1 ilm 9 rms 2.840230802634682E-017 cutting pot. ispin 1 iatom 1 ilm 10 rms 3.057325248813506E-017 cutting pot. ispin 1 iatom 1 ilm 11 rms 6.142776808700814E-018 cutting pot. ispin 1 iatom 1 ilm 12 rms 4.395023408127421E-017 cutting pot. ispin 1 iatom 1 ilm 13 rms 1.060923151118771E-017 cutting pot. ispin 1 iatom 1 ilm 14 rms 3.814748787845336E-017 cutting pot. ispin 1 iatom 1 ilm 15 rms 6.125847572779645E-017 cutting pot. ispin 1 iatom 1 ilm 16 rms 2.551995594577827E-017 cutting pot. ispin 1 iatom 1 ilm 17 rms 5.593256584488974E-018 cutting pot. ispin 1 iatom 1 ilm 18 rms 5.373323826539147E-018 cutting pot. ispin 1 iatom 1 ilm 19 rms 5.658625496648344E-018 cutting pot. ispin 1 iatom 1 ilm 20 rms 4.277119391780127E-018 cutting pot. ispin 1 iatom 1 ilm 22 rms 2.978027452123457E-018 cutting pot. ispin 1 iatom 1 ilm 23 rms 4.034402648119293E-017 cutting pot. ispin 1 iatom 1 ilm 24 rms 9.835834315429481E-018 cutting pot. ispin 1 iatom 2 ilm 4 rms 8.329841179861112E-017 cutting pot. ispin 1 iatom 2 ilm 5 rms 5.040788154918720E-017 cutting pot. ispin 1 iatom 2 ilm 7 rms 8.589447583157010E-009 cutting pot. ispin 1 iatom 2 ilm 8 rms 1.071762464672335E-016 cutting pot. ispin 1 iatom 2 ilm 9 rms 1.487735949478320E-008 cutting pot. ispin 1 iatom 2 ilm 11 rms 6.688790580405780E-018 cutting pot. ispin 1 iatom 2 ilm 12 rms 8.876225337539469E-008 cutting pot. ispin 1 iatom 2 ilm 14 rms 2.541740807459400E-017 cutting pot. ispin 1 iatom 2 ilm 15 rms 2.120411734850151E-008 cutting pot. ispin 1 iatom 2 ilm 16 rms 2.776459360583316E-017 cutting pot. ispin 1 iatom 2 ilm 17 rms 5.876504178466578E-018 cutting pot. ispin 1 iatom 2 ilm 18 rms 1.440395083985368E-008 cutting pot. ispin 1 iatom 2 ilm 19 rms 1.089340743781811E-017 cutting pot. ispin 1 iatom 2 ilm 20 rms 5.444181689233039E-009 cutting pot. ispin 1 iatom 2 ilm 22 rms 4.592983096197480E-018 cutting pot. ispin 1 iatom 2 ilm 23 rms 1.421050950457609E-008 cutting pot. ispin 1 iatom 2 ilm 24 rms 1.456225999672988E-017 cutting pot. ispin 1 iatom 3 ilm 2 rms 2.445526638207978E-016 cutting pot. ispin 1 iatom 3 ilm 5 rms 5.068473345588518E-017 cutting pot. ispin 1 iatom 3 ilm 6 rms 4.271161011487525E-017 cutting pot. ispin 1 iatom 3 ilm 7 rms 8.589447482904832E-009 cutting pot. ispin 1 iatom 3 ilm 9 rms 1.487735951807313E-008 cutting pot. ispin 1 iatom 3 ilm 10 rms 2.884328472783518E-017 cutting pot. ispin 1 iatom 3 ilm 11 rms 7.521842016255427E-018 cutting pot. ispin 1 iatom 3 ilm 12 rms 3.196760388616825E-017 cutting pot. ispin 1 iatom 3 ilm 14 rms 8.876225339981247E-008 cutting pot. ispin 1 iatom 3 ilm 15 rms 2.120411733289856E-008 cutting pot. ispin 1 iatom 3 ilm 17 rms 5.542852319513888E-018 cutting pot. ispin 1 iatom 3 ilm 18 rms 5.304034437666049E-018 cutting pot. ispin 1 iatom 3 ilm 19 rms 1.153801918567533E-017 cutting pot. ispin 1 iatom 3 ilm 20 rms 5.363829548153365E-018 cutting pot. ispin 1 iatom 3 ilm 22 rms 5.444181688990360E-009 cutting pot. ispin 1 iatom 3 ilm 23 rms 1.421050945794560E-008 cutting pot. ispin 1 iatom 3 ilm 24 rms 1.440395083964488E-008 cutting pot. ispin 1 iatom 4 ilm 2 rms 2.189979068896397E-016 cutting pot. ispin 1 iatom 4 ilm 5 rms 5.017508560851354E-017 cutting pot. ispin 1 iatom 4 ilm 6 rms 1.415653334151507E-017 cutting pot. ispin 1 iatom 4 ilm 7 rms 8.589447550201435E-009 cutting pot. ispin 1 iatom 4 ilm 9 rms 1.487735942362276E-008 cutting pot. ispin 1 iatom 4 ilm 10 rms 2.711049581022614E-017 cutting pot. ispin 1 iatom 4 ilm 11 rms 6.848141464220735E-018 cutting pot. ispin 1 iatom 4 ilm 12 rms 3.077466007149667E-017 cutting pot. ispin 1 iatom 4 ilm 14 rms 8.876225338592621E-008 cutting pot. ispin 1 iatom 4 ilm 15 rms 2.120411735933366E-008 cutting pot. ispin 1 iatom 4 ilm 17 rms 5.469715555144180E-018 cutting pot. ispin 1 iatom 4 ilm 18 rms 5.378142452491868E-018 cutting pot. ispin 1 iatom 4 ilm 19 rms 1.100442622211780E-017 cutting pot. ispin 1 iatom 4 ilm 20 rms 5.855663918715988E-018 cutting pot. ispin 1 iatom 4 ilm 22 rms 5.444181687035236E-009 cutting pot. ispin 1 iatom 4 ilm 23 rms 1.421050947254997E-008 cutting pot. ispin 1 iatom 4 ilm 24 rms 1.440395083416970E-008 cutting pot. ispin 1 iatom 5 ilm 4 rms 1.369274147240638E-016 cutting pot. ispin 1 iatom 5 ilm 5 rms 5.117397342234163E-017 cutting pot. ispin 1 iatom 5 ilm 7 rms 8.589447582964682E-009 cutting pot. ispin 1 iatom 5 ilm 8 rms 1.079324836520910E-016 cutting pot. ispin 1 iatom 5 ilm 9 rms 1.487735944362237E-008 cutting pot. ispin 1 iatom 5 ilm 11 rms 7.417395117325362E-018 cutting pot. ispin 1 iatom 5 ilm 12 rms 8.876225339421749E-008 cutting pot. ispin 1 iatom 5 ilm 14 rms 2.827612231082990E-017 cutting pot. ispin 1 iatom 5 ilm 15 rms 2.120411734293116E-008 cutting pot. ispin 1 iatom 5 ilm 16 rms 3.168667779627268E-017 cutting pot. ispin 1 iatom 5 ilm 17 rms 5.404191638210069E-018 cutting pot. ispin 1 iatom 5 ilm 18 rms 1.440395083428639E-008 cutting pot. ispin 1 iatom 5 ilm 19 rms 1.017229078308099E-017 cutting pot. ispin 1 iatom 5 ilm 20 rms 5.444181687320482E-009 cutting pot. ispin 1 iatom 5 ilm 22 rms 4.992589103230517E-018 cutting pot. ispin 1 iatom 5 ilm 23 rms 1.421050949809492E-008 cutting pot. ispin 1 iatom 5 ilm 24 rms 1.398814545682633E-017 cutting pot. ispin 1 iatom 6 ilm 3 rms 5.359659804095511E-017 cutting pot. ispin 1 iatom 6 ilm 6 rms 7.877972876149539E-018 cutting pot. ispin 1 iatom 6 ilm 7 rms 1.717889497033300E-008 cutting pot. ispin 1 iatom 6 ilm 8 rms 7.466533577420547E-018 cutting pot. ispin 1 iatom 6 ilm 9 rms 8.127558458340584E-017 cutting pot. ispin 1 iatom 6 ilm 11 rms 7.046351788870317E-018 cutting pot. ispin 1 iatom 6 ilm 12 rms 8.286128181393520E-008 cutting pot. ispin 1 iatom 6 ilm 13 rms 9.892389538648227E-018 cutting pot. ispin 1 iatom 6 ilm 14 rms 8.286128179854605E-008 cutting pot. ispin 1 iatom 6 ilm 15 rms 4.681065230275482E-018 cutting pot. ispin 1 iatom 6 ilm 17 rms 5.934171591829852E-018 cutting pot. ispin 1 iatom 6 ilm 18 rms 3.293117030057929E-018 cutting pot. ispin 1 iatom 6 ilm 19 rms 1.539847116731539E-008 cutting pot. ispin 1 iatom 6 ilm 20 rms 5.181724021406438E-018 cutting pot. ispin 1 iatom 6 ilm 22 rms 3.758407855007890E-018 cutting pot. ispin 1 iatom 6 ilm 23 rms 4.577989108960422E-017 cutting pot. ispin 1 iatom 6 ilm 24 rms 5.475702747687035E-018 cutting pot. ispin 1 iatom 7 ilm 3 rms 1.079350444996099E-016 cutting pot. ispin 1 iatom 7 ilm 6 rms 5.086209012360769E-017 cutting pot. ispin 1 iatom 7 ilm 7 rms 1.717889497105660E-008 cutting pot. ispin 1 iatom 7 ilm 8 rms 4.021023055925614E-018 cutting pot. ispin 1 iatom 7 ilm 9 rms 2.350598548694815E-017 cutting pot. ispin 1 iatom 7 ilm 11 rms 6.450772904675289E-018 cutting pot. ispin 1 iatom 7 ilm 12 rms 8.286128179798134E-008 cutting pot. ispin 1 iatom 7 ilm 13 rms 1.666206887625774E-017 cutting pot. ispin 1 iatom 7 ilm 14 rms 8.286128180894729E-008 cutting pot. ispin 1 iatom 7 ilm 15 rms 1.188559719379768E-017 cutting pot. ispin 1 iatom 7 ilm 17 rms 6.236055191936251E-018 cutting pot. ispin 1 iatom 7 ilm 18 rms 6.761392603858148E-018 cutting pot. ispin 1 iatom 7 ilm 19 rms 1.539847115531468E-008 cutting pot. ispin 1 iatom 7 ilm 20 rms 6.476371221838739E-018 cutting pot. ispin 1 iatom 7 ilm 22 rms 3.673585715406546E-018 cutting pot. ispin 1 iatom 7 ilm 23 rms 3.753020897676450E-017 cutting pot. ispin 1 iatom 7 ilm 24 rms 5.431495974683499E-018 cutting pot. ispin 1 iatom 8 ilm 3 rms 6.275882074554196E-018 cutting pot. ispin 1 iatom 8 ilm 6 rms 5.716180161963539E-018 cutting pot. ispin 1 iatom 8 ilm 7 rms 1.717889491100841E-008 cutting pot. ispin 1 iatom 8 ilm 8 rms 4.623021073962762E-018 cutting pot. ispin 1 iatom 8 ilm 9 rms 2.879691579879304E-017 cutting pot. ispin 1 iatom 8 ilm 11 rms 6.807417127591016E-018 cutting pot. ispin 1 iatom 8 ilm 12 rms 8.286128183095379E-008 cutting pot. ispin 1 iatom 8 ilm 13 rms 1.014761891081200E-017 cutting pot. ispin 1 iatom 8 ilm 14 rms 8.286128182122669E-008 cutting pot. ispin 1 iatom 8 ilm 15 rms 1.613996943469612E-017 cutting pot. ispin 1 iatom 8 ilm 17 rms 5.495639143782229E-018 cutting pot. ispin 1 iatom 8 ilm 18 rms 3.331227938671716E-018 cutting pot. ispin 1 iatom 8 ilm 19 rms 1.539847115544482E-008 cutting pot. ispin 1 iatom 8 ilm 20 rms 5.723233044907993E-018 cutting pot. ispin 1 iatom 8 ilm 22 rms 3.137547784739411E-018 cutting pot. ispin 1 iatom 8 ilm 23 rms 4.207360788228706E-017 cutting pot. ispin 1 iatom 8 ilm 24 rms 3.851743880562915E-018 cutting pot. ispin 1 iatom 9 ilm 3 rms 6.247730963661820E-018 cutting pot. ispin 1 iatom 9 ilm 6 rms 4.195092280046967E-018 cutting pot. ispin 1 iatom 9 ilm 7 rms 1.717889498742727E-008 cutting pot. ispin 1 iatom 9 ilm 8 rms 5.804183437986847E-017 cutting pot. ispin 1 iatom 9 ilm 9 rms 4.655145242685757E-017 cutting pot. ispin 1 iatom 9 ilm 11 rms 6.599823949644258E-018 cutting pot. ispin 1 iatom 9 ilm 12 rms 8.286128181319565E-008 cutting pot. ispin 1 iatom 9 ilm 13 rms 1.059250345569976E-017 cutting pot. ispin 1 iatom 9 ilm 14 rms 8.286128182908395E-008 cutting pot. ispin 1 iatom 9 ilm 15 rms 4.035726351702172E-018 cutting pot. ispin 1 iatom 9 ilm 17 rms 4.961920901828487E-018 cutting pot. ispin 1 iatom 9 ilm 18 rms 2.841484492992720E-018 cutting pot. ispin 1 iatom 9 ilm 19 rms 1.539847115436178E-008 cutting pot. ispin 1 iatom 9 ilm 20 rms 5.841701775348142E-018 cutting pot. ispin 1 iatom 9 ilm 22 rms 3.393189604534966E-018 cutting pot. ispin 1 iatom 9 ilm 23 rms 3.142233047788132E-017 cutting pot. ispin 1 iatom 9 ilm 24 rms 8.649095599844414E-018 cutting pot. ispin 1 iatom 10 ilm 4 rms 1.095679405350081E-016 cutting pot. ispin 1 iatom 10 ilm 5 rms 5.718416054831099E-017 cutting pot. ispin 1 iatom 10 ilm 7 rms 8.589447599047317E-009 cutting pot. ispin 1 iatom 10 ilm 8 rms 1.150142581329100E-016 cutting pot. ispin 1 iatom 10 ilm 9 rms 1.487735948059610E-008 cutting pot. ispin 1 iatom 10 ilm 11 rms 8.068148740147714E-018 cutting pot. ispin 1 iatom 10 ilm 12 rms 8.876225340485048E-008 cutting pot. ispin 1 iatom 10 ilm 14 rms 1.861994264271608E-017 cutting pot. ispin 1 iatom 10 ilm 15 rms 2.120411734810874E-008 cutting pot. ispin 1 iatom 10 ilm 16 rms 2.698305739216703E-017 cutting pot. ispin 1 iatom 10 ilm 17 rms 5.742668870273675E-018 cutting pot. ispin 1 iatom 10 ilm 18 rms 1.440395083439355E-008 cutting pot. ispin 1 iatom 10 ilm 19 rms 1.206968191357568E-017 cutting pot. ispin 1 iatom 10 ilm 20 rms 5.444181685251312E-009 cutting pot. ispin 1 iatom 10 ilm 22 rms 5.882063454959873E-018 cutting pot. ispin 1 iatom 10 ilm 23 rms 1.421050950269904E-008 cutting pot. ispin 1 iatom 10 ilm 24 rms 1.532146576336964E-017 cutting pot. ispin 1 iatom 11 ilm 2 rms 2.172093586800773E-016 cutting pot. ispin 1 iatom 11 ilm 5 rms 5.798748500657465E-017 cutting pot. ispin 1 iatom 11 ilm 6 rms 5.324770638540941E-017 cutting pot. ispin 1 iatom 11 ilm 7 rms 8.589447551113661E-009 cutting pot. ispin 1 iatom 11 ilm 9 rms 1.487735953673347E-008 cutting pot. ispin 1 iatom 11 ilm 10 rms 2.489419289332987E-017 cutting pot. ispin 1 iatom 11 ilm 11 rms 7.922793717725229E-018 cutting pot. ispin 1 iatom 11 ilm 12 rms 2.311046969678176E-017 cutting pot. ispin 1 iatom 11 ilm 14 rms 8.876225340516106E-008 cutting pot. ispin 1 iatom 11 ilm 15 rms 2.120411733100171E-008 cutting pot. ispin 1 iatom 11 ilm 17 rms 5.314357688317553E-018 cutting pot. ispin 1 iatom 11 ilm 18 rms 6.670422699275166E-018 cutting pot. ispin 1 iatom 11 ilm 19 rms 1.181206265489376E-017 cutting pot. ispin 1 iatom 11 ilm 20 rms 5.572412928730883E-018 cutting pot. ispin 1 iatom 11 ilm 22 rms 5.444181686197693E-009 cutting pot. ispin 1 iatom 11 ilm 23 rms 1.421050946239448E-008 cutting pot. ispin 1 iatom 11 ilm 24 rms 1.440395083508684E-008 cutting pot. ispin 1 iatom 12 ilm 2 rms 2.159320893449742E-016 cutting pot. ispin 1 iatom 12 ilm 5 rms 5.703421591822546E-017 cutting pot. ispin 1 iatom 12 ilm 6 rms 4.512261460078996E-018 cutting pot. ispin 1 iatom 12 ilm 7 rms 8.589447554216885E-009 cutting pot. ispin 1 iatom 12 ilm 9 rms 1.487735939342233E-008 cutting pot. ispin 1 iatom 12 ilm 10 rms 2.502920545018466E-017 cutting pot. ispin 1 iatom 12 ilm 11 rms 7.972134123272679E-018 cutting pot. ispin 1 iatom 12 ilm 12 rms 2.311552870801708E-017 cutting pot. ispin 1 iatom 12 ilm 14 rms 8.876225338749764E-008 cutting pot. ispin 1 iatom 12 ilm 15 rms 2.120411734341989E-008 cutting pot. ispin 1 iatom 12 ilm 17 rms 5.783776082637889E-018 cutting pot. ispin 1 iatom 12 ilm 18 rms 5.242578959198815E-018 cutting pot. ispin 1 iatom 12 ilm 19 rms 1.215644837293716E-017 cutting pot. ispin 1 iatom 12 ilm 20 rms 4.947126504703233E-018 cutting pot. ispin 1 iatom 12 ilm 22 rms 5.444181686451657E-009 cutting pot. ispin 1 iatom 12 ilm 23 rms 1.421050945096464E-008 cutting pot. ispin 1 iatom 12 ilm 24 rms 1.440395083355729E-008 cutting pot. ispin 1 iatom 13 ilm 4 rms 1.085485284989964E-016 cutting pot. ispin 1 iatom 13 ilm 5 rms 5.900378854351368E-017 cutting pot. ispin 1 iatom 13 ilm 7 rms 8.589447521675721E-009 cutting pot. ispin 1 iatom 13 ilm 8 rms 1.146733584537564E-016 cutting pot. ispin 1 iatom 13 ilm 9 rms 1.487735942352113E-008 cutting pot. ispin 1 iatom 13 ilm 11 rms 6.998992570531662E-018 cutting pot. ispin 1 iatom 13 ilm 12 rms 8.876225341342551E-008 cutting pot. ispin 1 iatom 13 ilm 14 rms 1.495091302786317E-017 cutting pot. ispin 1 iatom 13 ilm 15 rms 2.120411732833824E-008 cutting pot. ispin 1 iatom 13 ilm 16 rms 1.414099384947571E-017 cutting pot. ispin 1 iatom 13 ilm 17 rms 5.730809024812981E-018 cutting pot. ispin 1 iatom 13 ilm 18 rms 1.440395083528906E-008 cutting pot. ispin 1 iatom 13 ilm 19 rms 1.166690458395086E-017 cutting pot. ispin 1 iatom 13 ilm 20 rms 5.444181687443790E-009 cutting pot. ispin 1 iatom 13 ilm 22 rms 5.226663317416961E-018 cutting pot. ispin 1 iatom 13 ilm 23 rms 1.421050947777347E-008 cutting pot. ispin 1 iatom 13 ilm 24 rms 1.544666676892021E-017 02.05.2018 16:34:29: <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<< 02.05.2018 16:34:29: >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>> 02.05.2018 16:34:29: <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<< 02.05.2018 16:34:29: >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>> ================================ TOTAL ENERGIES =============================== Total energies atom 1 ----------------------- single particle energies paramagnetic core contribution : s = -1466.08520122 p = -426.10413944 valence contribution : s = -0.28957171 p = -0.20962696 d = -1.90185160 ns 0.00061576 -------------------------------------------------------------------- total contribution of the single particle energies : -1894.58977517 band energy per atom : -2.4004345126 coulomb contribution : 0 1423.32498391 1 0.00000000 2 0.00000000 3 0.00000000 4 -0.00022621 -------------------------------------------------------------------- tot. coulomb contribution : 1423.32475770 ex.-cor. contribution : 0 -130.07914910 1 0.00000000 2 0.00000000 3 0.00000000 4 0.00110307 -------------------------------------------------------------------- tot. ex.-cor. contribution : -130.07804603 eff. pot. contribution : -2710.47617687 total double counting contribution : -1417.22946520 Total contribution of atom 1 = -3311.81924037 Total energies atom 2 ----------------------- single particle energies paramagnetic core contribution : s = -1466.08520122 p = -426.10413944 valence contribution : s = -0.28957171 p = -0.20962696 d = -1.90185160 ns 0.00061576 -------------------------------------------------------------------- total contribution of the single particle energies : -1894.58977517 band energy per atom : -2.4004345126 coulomb contribution : 0 1423.32498390 1 0.00000000 2 0.00000000 3 0.00000000 4 -0.00022622 -------------------------------------------------------------------- tot. coulomb contribution : 1423.32475768 ex.-cor. contribution : 0 -130.07914910 1 0.00000000 2 0.00000000 3 0.00000000 4 0.00110307 -------------------------------------------------------------------- tot. ex.-cor. contribution : -130.07804603 eff. pot. contribution : -2710.47617687 total double counting contribution : -1417.22946522 Total contribution of atom 2 = -3311.81924039 Total energies atom 3 ----------------------- single particle energies paramagnetic core contribution : s = -1466.08520122 p = -426.10413944 valence contribution : s = -0.28957171 p = -0.20962696 d = -1.90185160 ns 0.00061576 -------------------------------------------------------------------- total contribution of the single particle energies : -1894.58977517 band energy per atom : -2.4004345126 coulomb contribution : 0 1423.32498390 1 0.00000000 2 0.00000000 3 0.00000000 4 -0.00022622 -------------------------------------------------------------------- tot. coulomb contribution : 1423.32475768 ex.-cor. contribution : 0 -130.07914910 1 0.00000000 2 0.00000000 3 0.00000000 4 0.00110307 -------------------------------------------------------------------- tot. ex.-cor. contribution : -130.07804603 eff. pot. contribution : -2710.47617687 total double counting contribution : -1417.22946522 Total contribution of atom 3 = -3311.81924039 Total energies atom 4 ----------------------- single particle energies paramagnetic core contribution : s = -1466.08520122 p = -426.10413944 valence contribution : s = -0.28957171 p = -0.20962696 d = -1.90185160 ns 0.00061576 -------------------------------------------------------------------- total contribution of the single particle energies : -1894.58977517 band energy per atom : -2.4004345126 coulomb contribution : 0 1423.32498390 1 0.00000000 2 0.00000000 3 0.00000000 4 -0.00022622 -------------------------------------------------------------------- tot. coulomb contribution : 1423.32475768 ex.-cor. contribution : 0 -130.07914910 1 0.00000000 2 0.00000000 3 0.00000000 4 0.00110307 -------------------------------------------------------------------- tot. ex.-cor. contribution : -130.07804603 eff. pot. contribution : -2710.47617687 total double counting contribution : -1417.22946522 Total contribution of atom 4 = -3311.81924039 Total energies atom 5 ----------------------- single particle energies paramagnetic core contribution : s = -1466.08520122 p = -426.10413944 valence contribution : s = -0.28957171 p = -0.20962696 d = -1.90185160 ns 0.00061576 -------------------------------------------------------------------- total contribution of the single particle energies : -1894.58977517 band energy per atom : -2.4004345126 coulomb contribution : 0 1423.32498390 1 0.00000000 2 0.00000000 3 0.00000000 4 -0.00022622 -------------------------------------------------------------------- tot. coulomb contribution : 1423.32475768 ex.-cor. contribution : 0 -130.07914910 1 0.00000000 2 0.00000000 3 0.00000000 4 0.00110307 -------------------------------------------------------------------- tot. ex.-cor. contribution : -130.07804603 eff. pot. contribution : -2710.47617687 total double counting contribution : -1417.22946522 Total contribution of atom 5 = -3311.81924039 Total energies atom 6 ----------------------- single particle energies paramagnetic core contribution : s = -1466.08520122 p = -426.10413944 valence contribution : s = -0.28957171 p = -0.20962696 d = -1.90185160 ns 0.00061576 -------------------------------------------------------------------- total contribution of the single particle energies : -1894.58977517 band energy per atom : -2.4004345126 coulomb contribution : 0 1423.32498390 1 0.00000000 2 0.00000000 3 0.00000000 4 -0.00022622 -------------------------------------------------------------------- tot. coulomb contribution : 1423.32475768 ex.-cor. contribution : 0 -130.07914910 1 0.00000000 2 0.00000000 3 0.00000000 4 0.00110307 -------------------------------------------------------------------- tot. ex.-cor. contribution : -130.07804603 eff. pot. contribution : -2710.47617687 total double counting contribution : -1417.22946522 Total contribution of atom 6 = -3311.81924039 Total energies atom 7 ----------------------- single particle energies paramagnetic core contribution : s = -1466.08520122 p = -426.10413944 valence contribution : s = -0.28957171 p = -0.20962696 d = -1.90185160 ns 0.00061576 -------------------------------------------------------------------- total contribution of the single particle energies : -1894.58977517 band energy per atom : -2.4004345126 coulomb contribution : 0 1423.32498390 1 0.00000000 2 0.00000000 3 0.00000000 4 -0.00022622 -------------------------------------------------------------------- tot. coulomb contribution : 1423.32475768 ex.-cor. contribution : 0 -130.07914910 1 0.00000000 2 0.00000000 3 0.00000000 4 0.00110307 -------------------------------------------------------------------- tot. ex.-cor. contribution : -130.07804603 eff. pot. contribution : -2710.47617687 total double counting contribution : -1417.22946522 Total contribution of atom 7 = -3311.81924039 Total energies atom 8 ----------------------- single particle energies paramagnetic core contribution : s = -1466.08520122 p = -426.10413944 valence contribution : s = -0.28957171 p = -0.20962696 d = -1.90185160 ns 0.00061576 -------------------------------------------------------------------- total contribution of the single particle energies : -1894.58977517 band energy per atom : -2.4004345126 coulomb contribution : 0 1423.32498390 1 0.00000000 2 0.00000000 3 0.00000000 4 -0.00022622 -------------------------------------------------------------------- tot. coulomb contribution : 1423.32475768 ex.-cor. contribution : 0 -130.07914910 1 0.00000000 2 0.00000000 3 0.00000000 4 0.00110307 -------------------------------------------------------------------- tot. ex.-cor. contribution : -130.07804603 eff. pot. contribution : -2710.47617687 total double counting contribution : -1417.22946522 Total contribution of atom 8 = -3311.81924039 Total energies atom 9 ----------------------- single particle energies paramagnetic core contribution : s = -1466.08520122 p = -426.10413944 valence contribution : s = -0.28957171 p = -0.20962696 d = -1.90185160 ns 0.00061576 -------------------------------------------------------------------- total contribution of the single particle energies : -1894.58977517 band energy per atom : -2.4004345126 coulomb contribution : 0 1423.32498390 1 0.00000000 2 0.00000000 3 0.00000000 4 -0.00022622 -------------------------------------------------------------------- tot. coulomb contribution : 1423.32475768 ex.-cor. contribution : 0 -130.07914910 1 0.00000000 2 0.00000000 3 0.00000000 4 0.00110307 -------------------------------------------------------------------- tot. ex.-cor. contribution : -130.07804603 eff. pot. contribution : -2710.47617687 total double counting contribution : -1417.22946522 Total contribution of atom 9 = -3311.81924039 Total energies atom 10 ----------------------- single particle energies paramagnetic core contribution : s = -1466.08520122 p = -426.10413944 valence contribution : s = -0.28957171 p = -0.20962696 d = -1.90185160 ns 0.00061576 -------------------------------------------------------------------- total contribution of the single particle energies : -1894.58977517 band energy per atom : -2.4004345126 coulomb contribution : 0 1423.32498390 1 0.00000000 2 0.00000000 3 0.00000000 4 -0.00022622 -------------------------------------------------------------------- tot. coulomb contribution : 1423.32475768 ex.-cor. contribution : 0 -130.07914910 1 0.00000000 2 0.00000000 3 0.00000000 4 0.00110307 -------------------------------------------------------------------- tot. ex.-cor. contribution : -130.07804603 eff. pot. contribution : -2710.47617687 total double counting contribution : -1417.22946522 Total contribution of atom 10 = -3311.81924039 Total energies atom 11 ----------------------- single particle energies paramagnetic core contribution : s = -1466.08520122 p = -426.10413944 valence contribution : s = -0.28957171 p = -0.20962696 d = -1.90185160 ns 0.00061576 -------------------------------------------------------------------- total contribution of the single particle energies : -1894.58977517 band energy per atom : -2.4004345126 coulomb contribution : 0 1423.32498390 1 0.00000000 2 0.00000000 3 0.00000000 4 -0.00022622 -------------------------------------------------------------------- tot. coulomb contribution : 1423.32475768 ex.-cor. contribution : 0 -130.07914910 1 0.00000000 2 0.00000000 3 0.00000000 4 0.00110307 -------------------------------------------------------------------- tot. ex.-cor. contribution : -130.07804603 eff. pot. contribution : -2710.47617687 total double counting contribution : -1417.22946522 Total contribution of atom 11 = -3311.81924039 Total energies atom 12 ----------------------- single particle energies paramagnetic core contribution : s = -1466.08520122 p = -426.10413944 valence contribution : s = -0.28957171 p = -0.20962696 d = -1.90185160 ns 0.00061576 -------------------------------------------------------------------- total contribution of the single particle energies : -1894.58977517 band energy per atom : -2.4004345126 coulomb contribution : 0 1423.32498390 1 0.00000000 2 0.00000000 3 0.00000000 4 -0.00022622 -------------------------------------------------------------------- tot. coulomb contribution : 1423.32475768 ex.-cor. contribution : 0 -130.07914910 1 0.00000000 2 0.00000000 3 0.00000000 4 0.00110307 -------------------------------------------------------------------- tot. ex.-cor. contribution : -130.07804603 eff. pot. contribution : -2710.47617687 total double counting contribution : -1417.22946522 Total contribution of atom 12 = -3311.81924039 Total energies atom 13 ----------------------- single particle energies paramagnetic core contribution : s = -1466.08520122 p = -426.10413944 valence contribution : s = -0.28957171 p = -0.20962696 d = -1.90185160 ns 0.00061576 -------------------------------------------------------------------- total contribution of the single particle energies : -1894.58977517 band energy per atom : -2.4004345126 coulomb contribution : 0 1423.32498390 1 0.00000000 2 0.00000000 3 0.00000000 4 -0.00022622 -------------------------------------------------------------------- tot. coulomb contribution : 1423.32475768 ex.-cor. contribution : 0 -130.07914910 1 0.00000000 2 0.00000000 3 0.00000000 4 0.00110307 -------------------------------------------------------------------- tot. ex.-cor. contribution : -130.07804603 eff. pot. contribution : -2710.47617687 total double counting contribution : -1417.22946522 Total contribution of atom 13 = -3311.81924039 sum of band energies : -31.2056486635 ---------------------------------------------------------------------- ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TOTAL ENERGY in ryd. : -43053.65012505 eV : -585779.35287144 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 02.05.2018 16:34:29: <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<< 02.05.2018 16:34:29: >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> 02.05.2018 16:34:29: >>>>>>>>>>>>>>>>>>>>> end program >>>>>>>>>>>>>>>>>>>>> 02.05.2018 16:34:29: >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> PK!]]9masci_tools/tests/files/kkrimp_parser/test1/out_potentialCu29 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kkrimp_v1.2-26-g84cbc08_serial_20180502163421 2.38779078000000 4.82381975000676 2.38779078000000 29.00000 3.41096 0.6285993399 0.7168465117 484 0.25000000D-01 0.39783834D-03 5 1 0 -6.48338926687D+02 0 -7.71318775307D+01 0 -7.57179639043D+00 1 -6.65450234120D+01 1 -4.47233316155D+00 484 199 25 1 2.1759441523018D+02 2.1819475080749D+02 2.1881026236697D+02 2.1917688185765D+02 2.1944135872046D+02 2.1965147406096D+02 2.1982711562857D+02 2.1997904825423D+02 2.2011373491322D+02 2.2023534840148D+02 2.2034673451484D+02 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1.0754951753721D-01 1.0750004670808D-01 1.0759382005042D-01 1.0780979502135D-01 1.0812824710545D-01 1.0853070368985D-01 1.0899988011661D-01 1.0951962098823D-01 1.1007484338489D-01 1.1065148427304D-01 1.1123644965679D-01 1.1181756707562D-01 1.1238353974335D-01 1.1292390335903D-01 1.1342898449836D-01 1.1388986114322D-01 1.1429832475214D-01 1.1464684404718D-01 1.1492853032315D-01 1.1513710412046D-01 1.1526686341682D-01 1.1531265290973D-01 1.1526983480043D-01 1.1513426045156D-01 1.1490224353524D-01 1.1457053387443D-01 1.1413629275819D-01 1.1359706880891D-01 1.1295077529649D-01 1.1219566789628D-01 1.1133032386084D-01 1.1035362153945D-01 1.0926472128075D-01 1.0806304660911D-01 1.0674826673813D-01 1.0532027930235D-01 1.0377919438017D-01 1.0212531868116D-01 1.0035914098156D-01 9.8481317675145D-02 9.6492659535334D-02 9.4394118540297D-02 9.4394118540297D-02 9.2512625506801D-02 9.0652994265453D-02 8.8795274211001D-02 8.6936176525404D-02 8.5076437502452D-02 8.3217440084805D-02 8.1361716847979D-02 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5.1698768072105D-03 5.2250105602600D-03 5.3132627078822D-03 5.4396165249015D-03 5.6093474868673D-03 5.8280675340085D-03 6.1017178634445D-03 6.4366212811911D-03 6.8394705903592D-03 7.3173908802848D-03 7.8779240305269D-03 8.5291049469288D-03 9.2794453620494D-03 1.0138031469335D-02 1.1114514080077D-02 1.2219239424679D-02 1.3463256927587D-02 1.4858498731734D-02 1.6417818894650D-02 1.8155238180113D-02 2.0086026934507D-02 2.2227027983537D-02 2.4596788714175D-02 2.7215967012950D-02 3.0107508219847D-02 3.3297130896519D-02 3.6813536323892D-02 4.0688968091129D-02 4.4959440327214D-02 4.9665370980325D-02 5.4851820453957D-02 6.0569211520691D-02 6.6873579504843D-02 7.3827403038884D-02 8.1499874974843D-02 8.9967889585518D-02 8.9984369231237D-02 9.0384025691213D-02 9.0785011659116D-02 9.1187330241102D-02 9.1590984543533D-02 9.1995977678565D-02 9.2402312758491D-02 9.2809992901379D-02 9.3219021225379D-02 9.3629400854492D-02 9.3629400854492D-02 9.2672017689632D-02 9.1943611658241D-02 9.1419826609075D-02 9.1077771392490D-02 9.0895937779238D-02 9.0854127174252D-02 9.0933379997361D-02 9.1115912053514D-02 9.1385053084379D-02 9.1725190882112D-02 9.2121717244278D-02 9.2560978367455D-02 9.3030226857552D-02 9.3517577281578D-02 9.4011963192864D-02 9.4503096984443D-02 9.4981431128921D-02 9.5438121677756D-02 9.5864993094842D-02 9.6254504898374D-02 9.6599719604321D-02 9.6894272120925D-02 9.7132340429337D-02 9.7308617417405D-02 9.7418283996416D-02 9.7456983140480D-02 9.7420795193823D-02 9.7306213917911D-02 9.7110123796749D-02 9.6829777929112D-02 9.6462777166294D-02 9.6007049715950D-02 9.5460831968948D-02 9.4822649701765D-02 9.4091300473128D-02 9.3265836315089D-02 9.2345547592521D-02 9.1329947094416D-02 9.0218755255100D-02 8.9011885559865D-02 8.7709431041754D-02 8.6311650917511D-02 8.4818958278386D-02 8.3231907878144D-02 8.1551184945407D-02 7.9777594048276D-02 7.9777594048276D-02 7.8187442161728D-02 7.6615766860262D-02 7.5045706805297D-02 7.3474482438474D-02 7.1902716041724D-02 7.0331576415060D-02 6.8763203975420D-02 6.7199432473560D-02 6.5642660983431D-02 6.4094798981413D-02 6.2558192650946D-02 6.1034654039491D-02 5.9526373949261D-02 5.8035008083464D-02 5.6562556671095D-02 5.5110501282245D-02 5.3680643030607D-02 5.2274288883357D-02 5.0893044245276D-02 4.9538048985998D-02 4.8210721932109D-02 4.6912047142905D-02 4.5643268765105D-02 4.5643268765105D-02 4.4170995379302D-02 4.2699195811547D-02 4.1230695316563D-02 3.9768126189104D-02 3.8313938689130D-02 3.6870410795753D-02 3.5439658334443D-02 3.4023644002444D-02 3.2624186672055D-02 3.1242969669806D-02 2.9881549265998D-02 2.8541362217064D-02 2.7223733465121D-02 2.5929882970362D-02 2.4660932656633D-02 2.3417912569221D-02 2.2201767110226D-02 2.1013360562385D-02 1.9853482661711D-02 1.8722853530924D-02 1.7622128638860D-02 1.6551903188381D-02 1.5512716511243D-02 1.4505055955811D-02 1.3529360765665D-02 1.2586025510391D-02 1.1675403494748D-02 1.0797809774534D-02 9.9535241405909D-03 9.1427937596346D-03 8.3658357750065D-03 7.6228396098920D-03 6.9139692239858D-03 6.2393651138520D-03 5.5991462622808D-03 4.9934118679365D-03 4.4222430209513D-03 3.8857041916842D-03 3.3838446635318D-03 2.9166998079174D-03 2.4842923026759D-03 2.0866332180555D-03 1.7237230464154D-03 1.3955526217530D-03 1.1021039840857D-03 8.4335115278083D-04 6.1926084679667D-04 4.2979313006454D-04 2.7490200663692D-04 1.5453595447388D-04 6.8638412617807D-05 1.7148218015763D-05 2.6046745821324D-15 1 PK!^ $$>masci_tools/tests/files/kkrimp_parser/test1/out_timing.000.txt# serial: kkrimp_v1.2-26-g84cbc08_serial_20180502163421 PRECONDITIONING_start 8.709999918937683E-002 read potential 1.269999984651804E-002 time until scf starts 0.102099999785423 vpot->tmat 8.640000224113464E-002 gref->gmat 1.500000013038516E-003 gonsite->density 0.121500000357628 vpot->tmat 5.220000073313713E-002 gref->gmat 1.700000022538006E-003 gonsite->density 9.350000321865082E-002 vpot->tmat 5.220000073313713E-002 gref->gmat 7.999999797903001E-004 gonsite->density 9.719999879598618E-002 vpot->tmat 6.060000136494637E-002 gref->gmat 6.999999750405550E-004 gonsite->density 8.839999884366989E-002 vpot->tmat 5.270000174641609E-002 gref->gmat 6.000000284984708E-004 gonsite->density 9.040000289678574E-002 vpot->tmat 5.449999868869781E-002 gref->gmat 1.099999994039536E-003 gonsite->density 9.260000288486481E-002 vpot->tmat 5.050000175833702E-002 gref->gmat 6.000000284984708E-004 gonsite->density 9.309999644756317E-002 vpot->tmat 5.130000039935112E-002 gref->gmat 6.999999750405550E-004 gonsite->density 0.113700002431870 vpot->tmat 5.429999902844429E-002 gref->gmat 1.099999994039536E-003 gonsite->density 0.103399999439716 vpot->tmat 7.169999927282333E-002 gref->gmat 1.000000047497451E-003 gonsite->density 0.110699996352196 vpot->tmat 6.109999865293503E-002 gref->gmat 1.000000047497451E-003 gonsite->density 0.109099999070168 vpot->tmat 5.959999933838844E-002 gref->gmat 8.999999845400453E-004 gonsite->density 0.132799997925758 vpot->tmat 6.899999827146530E-002 gref->gmat 1.200000056996942E-003 gonsite->density 0.173999994993210 vpot->tmat 9.459999948740005E-002 gref->gmat 1.200000056996942E-003 gonsite->density 0.173099994659424 vpot->tmat 0.112300001084805 gref->gmat 5.200000014156103E-003 gonsite->density 0.286199986934662 vpot->tmat 8.320000022649765E-002 gref->gmat 1.300000003539026E-003 gonsite->density 0.155599996447563 vpot->tmat 7.039999961853027E-002 gref->gmat 1.300000003539026E-003 gonsite->density 0.144099995493889 vpot->tmat 7.150000333786011E-002 gref->gmat 1.099999994039536E-003 gonsite->density 0.122800000011921 vpot->tmat 5.119999870657921E-002 gref->gmat 6.000000284984708E-004 gonsite->density 8.850000053644180E-002 vpot->tmat 4.930000007152557E-002 gref->gmat 7.999999797903001E-004 gonsite->density 8.780000358819962E-002 vpot->tmat 5.009999871253967E-002 gref->gmat 6.000000284984708E-004 gonsite->density 8.969999849796295E-002 vpot->tmat 7.090000063180923E-002 gref->gmat 6.999999750405550E-004 gonsite->density 0.107100002467632 vpot->tmat 5.790000036358833E-002 gref->gmat 6.999999750405550E-004 gonsite->density 0.106299996376038 vpot->tmat 6.199999898672104E-002 gref->gmat 8.999999845400453E-004 gonsite->density 0.103600002825260 vpot->tmat 0.107400000095367 gref->gmat 1.900000032037497E-003 gonsite->density 0.115599997341633 vpot->tmat 6.100000068545341E-002 gref->gmat 6.000000284984708E-004 gonsite->density 8.749999850988388E-002 vpot->tmat 5.059999972581863E-002 gref->gmat 2.099999925121665E-003 gonsite->density 8.540000021457672E-002 vpot->tmat 4.859999939799309E-002 gref->gmat 4.300000146031380E-003 gonsite->density 9.549999982118607E-002 vpot->tmat 4.820000007748604E-002 gref->gmat 5.100000184029341E-003 gonsite->density 8.479999750852585E-002 vpot->tmat 6.520000100135803E-002 gref->gmat 6.999999750405550E-004 gonsite->density 8.900000154972076E-002 vpot->tmat 5.810000002384186E-002 gref->gmat 1.799999969080091E-003 gonsite->density 9.499999880790710E-002 vpot->tmat 4.820000007748604E-002 gref->gmat 6.999999750405550E-004 gonsite->density 0.103799998760223 vpot->tmat 6.539999693632126E-002 gref->gmat 1.000000047497451E-003 gonsite->density 0.143099993467331 vpot->tmat 8.219999819993973E-002 gref->gmat 1.000000047497451E-003 gonsite->density 9.920000284910202E-002 vpot->tmat 5.499999970197678E-002 gref->gmat 6.000000284984708E-004 gonsite->density 8.630000054836273E-002 vpot->tmat 5.350000038743019E-002 gref->gmat 3.100000089034438E-003 gonsite->density 9.629999846220016E-002 vpot->tmat 4.919999837875366E-002 gref->gmat 6.999999750405550E-004 gonsite->density 9.380000084638596E-002 vpot->tmat 5.029999837279320E-002 gref->gmat 6.000000284984708E-004 gonsite->density 8.449999988079071E-002 vpot->tmat 5.070000141859055E-002 gref->gmat 7.999999797903001E-004 gonsite->density 8.720000088214874E-002 vpot->tmat 4.899999871850014E-002 gref->gmat 6.000000284984708E-004 gonsite->density 8.680000156164169E-002 vpot->tmat 5.370000004768372E-002 gref->gmat 6.000000284984708E-004 gonsite->density 0.106399998068810 vpot->tmat 4.980000108480453E-002 gref->gmat 7.100000046193600E-003 gonsite->density 8.669999986886978E-002 vpot->tmat 4.800000041723251E-002 gref->gmat 6.999999750405550E-004 gonsite->density 8.579999953508377E-002 energyloop 7.41410017013550 energy loop 7.41410017013550 time after energy loop 0.556599974632263 Iteration number 001 7.97079992294312 Total running time 8.07380008697510 PK!/00Amasci_tools/tests/files/kkrimp_parser/test2/_scheduler-stderr.txtrm: kkrflex_greennew: No such file or directory PK!Amasci_tools/tests/files/kkrimp_parser/test2/_scheduler-stdout.txtPK!X6masci_tools/tests/files/kkrimp_parser/test2/config.cfgRUNFLAG= TESTFLAG= NSPIN= 1 SCFSTEPS= 1 IMIX= 0 ITDBRY= 20 MIXFAC= 0.05000000000000 BRYMIX= 0.05000000000000 QBOUND= 1.000000e-07 SPINORBIT= 0 NCOLL= 0 NPAN_LOGPANELFAC= 2 RADIUS_MIN= -1 HFIELD= 0.00000000000000 0 CALCORBITALMOMENT= 0 CALCFORCE= 0 CALCJIJMAT= 0 PK!%|<masci_tools/tests/files/kkrimp_parser/test2/kkrflex_atominfo# serial: kkrjm_v2.2-216-g32d0669_serial-mac_20180426095002; MD5 (potential) = 940287a3463d5fa4f411a410c8b8fe24; MD5 (shapefun) = 0435d512c6824ff38ff316380ea9474b #NATOM NTOTATOM 13 13 #Impurity positions x,y,z|Core Charge|Virtu Atom?|Remove Atom?|LMAX 0.0000000000000000 0.0000000000000000 0.0000000000000000 29.00 0 0 2 0.0000000000000022 -0.7071067811865454 -0.7071067811865454 29.00 0 0 2 -0.7071067811865454 0.0000000000000022 -0.7071067811865454 29.00 0 0 2 0.7071067811865498 0.0000000000000022 -0.7071067811865454 29.00 0 0 2 0.0000000000000022 0.7071067811865498 -0.7071067811865454 29.00 0 0 2 -0.7071067811865454 -0.7071067811865454 0.0000000000000022 29.00 0 0 2 0.7071067811865498 -0.7071067811865454 0.0000000000000022 29.00 0 0 2 -0.7071067811865454 0.7071067811865498 0.0000000000000022 29.00 0 0 2 0.7071067811865498 0.7071067811865498 0.0000000000000022 29.00 0 0 2 0.0000000000000022 -0.7071067811865454 0.7071067811865498 29.00 0 0 2 -0.7071067811865454 0.0000000000000022 0.7071067811865498 29.00 0 0 2 0.7071067811865498 0.0000000000000022 0.7071067811865498 29.00 0 0 2 0.0000000000000022 0.7071067811865498 0.7071067811865498 29.00 0 0 2 PK!T~QQ;masci_tools/tests/files/kkrimp_parser/test2/out_energysp_eV# serial: kkrimp_v1.2-26-g84cbc08_serial_20180502163421 -424.577814585248 PK!?Dmasci_tools/tests/files/kkrimp_parser/test2/out_energysp_per_atom_eV# serial: kkrimp_v1.2-26-g84cbc08_serial_20180502163421 1 -32.6598318909215 2 -32.6598318911939 3 -32.6598318911939 4 -32.6598318911939 5 -32.6598318911939 6 -32.6598318911939 7 -32.6598318911939 8 -32.6598318911939 9 -32.6598318911939 10 -32.6598318911939 11 -32.6598318911939 12 -32.6598318911939 13 -32.6598318911939 PK!IսeQQ>masci_tools/tests/files/kkrimp_parser/test2/out_energytotal_eV# serial: kkrimp_v1.2-26-g84cbc08_serial_20180502163421 -585779.352871438 PK!IGmasci_tools/tests/files/kkrimp_parser/test2/out_energytotal_per_atom_eV# serial: kkrimp_v1.2-26-g84cbc08_serial_20180502163421 1 -25777.4095630096 2 -25777.4095630098 3 -25777.4095630098 4 -25777.4095630098 5 -25777.4095630098 6 -25777.4095630098 7 -25777.4095630098 8 -25777.4095630098 9 -25777.4095630098 10 -25777.4095630098 11 -25777.4095630098 12 -25777.4095630098 13 -25777.4095630098 PK![==6masci_tools/tests/files/kkrimp_parser/test2/out_kkrimp ************************************************************************** ************************************************************************** KKR FLEX IMPURITY CODE Version: kkrimp_v1.2-26-g84cbc08_serial_20180502163421 ************************************************************************** ************************************************************************** check all matrix inversions. There might be an error due: Hermitian ############################################### ### Starting pre dyson energy loop ############################################### ############################################### **************************************************************** using LDA (Vosko-Wilk-Nusair) **************************************************************** Iteration Number 1 ############################################### ### Starting energy loop ############################################### spinorbit index Atom 1 0 Atom 2 0 Atom 3 0 Atom 4 0 Atom 5 538968068 Atom 6 538976288 Atom 7 538976288 Atom 8 538976288 Atom 9 538976288 Atom 10 538976288 Atom 11 538976288 Atom 12 538976288 Atom 13 538976288 0%*******************************************100% ||||||||||||||||||||||||||||||||||||||||||| TOTAL mag. moment in unit cell = 0.000000 TOTAL RMS-ERROR for LDA+U: 0.000000000000000E+000 ------------------------------------------------------------------------------- ITERATION 1 average rms-error : v+ + v- = 2.3716D-05 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TOTAL ENERGY in ryd. : -43053.65012505 eV : -585779.35287144 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Deleting file kkrflex_greennew, processor 0 PK!.gg;masci_tools/tests/files/kkrimp_parser/test2/out_log.000.txt# serial: kkrimp_v1.2-26-g84cbc08_serial_20180502163421 02.05.2018 16:34:21: >>>>>>>>>>>>>>>>>>>>> read_config >>>>>>>>>>>>>>>>>>>>> ######################################## ####### Config Parameter ############ ######################################## ICST = 4 INS = 1 KVREL = 1 NSRA = 2 NSPIN = 1 IMIX = 0 MIXFAC = 0.050 FCM = 2.000 QBOUND = 0.100E-06 SCFSTEPS = 1 ######################################## TESTFLAG= ######################################## ######################################## RUNFLAGS ######################################## ######################################## 02.05.2018 16:34:21: <<<<<<<<<<<<<<<<<<< end read_config <<<<<<<<<<<<<<<<<<< 02.05.2018 16:34:21: >>>>>>>>>>>>>>>>>>>>> set_gaunt_harmonics >>>>>>>>>>>>>>>>>>>>> ------------------------------------------------------ ------- MODULE: GAUNTHAROMICS -------------- ------------------------------------------------------ min. LMAX VALUE = 2 max. LMAX VALUE = 4 creating GAUNTCOEFF in this range 02.05.2018 16:34:21: <<<<<<<<<<<<<<<<<<< end set_gaunt_harmonics <<<<<<<<<<<<<<<<<<< 02.05.2018 16:34:21: >>>>>>>>>>>>>>>>>>>>> PRECONDITIONING_start >>>>>>>>>>>>>>>>>>>>> 02.05.2018 16:34:21: >>>>>>>>>>>> preconditioning read_atominfo >>>>>>>>>>>>>>>>>>>>> ------------------------------------------- ----- read atominfo ---- ------------------------------------------- NATOM is 13 NTOTATOM is 13 LMAXD is 2 ------------------------------------------- No. x y z Z VATOM? KILLATOM? LMAX ------------------------------------------- 1 0.00 0.00 0.00 29.0 0 0 2 2 0.220E-14-0.707 -0.707 29.0 0 0 2 3-0.707 0.220E-14-0.707 29.0 0 0 2 4 0.707 0.220E-14-0.707 29.0 0 0 2 5 0.220E-14 0.707 -0.707 29.0 0 0 2 6-0.707 -0.707 0.220E-14 29.0 0 0 2 7 0.707 -0.707 0.220E-14 29.0 0 0 2 8-0.707 0.707 0.220E-14 29.0 0 0 2 9 0.707 0.707 0.220E-14 29.0 0 0 2 10 0.220E-14-0.707 0.707 29.0 0 0 2 11-0.707 0.220E-14 0.707 29.0 0 0 2 12 0.707 0.220E-14 0.707 29.0 0 0 2 13 0.220E-14 0.707 0.707 29.0 0 0 2 ------------------------------------------- 02.05.2018 16:34:21: <<<<<<<<<<<< preconditioning end read_atominfo <<<<<<<<<<<<<<<<<<< 02.05.2018 16:34:21: >>>>>>>>>>>>>>>>>>>>> preconditioning_readtmatinfo >>>>>>>>>>>>>>>>>>>>> [preconditioning_readtmatinfo] Information from the T-matrix file [preconditioning_readtmatinfo] NTOTATOMIMP 13 [preconditioning_readtmatinfo] NSPIN 1 [preconditioning_readtmatinfo] IELAST 43 [preconditioning_readtmatinfo] lmsizehost 9 [preconditioning_readtmatinfo] KGREFSOC 0 02.05.2018 16:34:21: <<<<<<<<<<<<<<<<<<< end preconditioning_readtmatinfo <<<<<<<<<<<<<<<<<<< 02.05.2018 16:34:21: >>>>>>>>>>>>>>>>>>>>> preconditioning_readtmatinfo >>>>>>>>>>>>>>>>>>>>> 02.05.2018 16:34:21: <<<<<<<<<<<<<<<<<<< end preconditioning_readtmatinfo <<<<<<<<<<<<<<<<<<< 02.05.2018 16:34:21: >>>>>>>>>>>>>>>>>>>>> preconditioning_readenergy >>>>>>>>>>>>>>>>>>>>> [read_energy] number of energy points 43 [read_energy] number of spins 1 [read_energy] number of host atoms 13 [read_energy] maximum number of host atoms 13 [read_energy] host lmsizehost 9 [read_energy] Spin orbit coupling used? (1=yes,0=no) 0 [read_energy] energies and weights are: [read_energy] energie weights [read_energy] real imag real imag -------------------------------------------- 1 -0.5000000000000000 0.0251161406545832 0.0000000000000000 -0.0394094337777778 2 -0.5000000000000000 0.1114275488745601 0.0000000000000000 -0.0630550940444444 3 -0.5000000000000000 0.1977389570945370 0.0000000000000000 -0.0394094337777778 4 -0.4984831014391768 0.2228550977491202 -0.0024769822541747 0.0000000000000000 5 -0.4920252138125773 0.2228550977491202 -0.0057404630128926 0.0000000000000000 6 -0.4804788460927884 0.2228550977491202 -0.0089479779326236 0.0000000000000000 7 -0.4639637959265489 0.2228550977491202 -0.0120610679922089 0.0000000000000000 8 -0.4426548073399023 0.2228550977491202 -0.0150463937353027 0.0000000000000000 9 -0.4167776840778908 0.2228550977491202 -0.0178722499181652 0.0000000000000000 10 -0.3866067042643217 0.2228550977491202 -0.0205086657644910 0.0000000000000000 11 -0.3524616771279685 0.2228550977491202 -0.0229276891406109 0.0000000000000000 12 -0.3147045433772342 0.2228550977491202 -0.0251036755825742 0.0000000000000000 13 -0.2737355353411550 0.2228550977491202 -0.0270135580801038 0.0000000000000000 14 -0.2299889331560792 0.2228550977491202 -0.0286370908964098 0.0000000000000000 15 -0.1839284607372149 0.2228550977491202 -0.0299570639079892 0.0000000000000000 16 -0.1360423699231033 0.2228550977491202 -0.0309594849201664 0.0000000000000000 17 -0.0868382647445915 0.2228550977491202 -0.0316337279339673 0.0000000000000000 18 -0.0368377206159634 0.2228550977491202 -0.0319726457580817 0.0000000000000000 19 0.0134292445445464 0.2228550977491202 -0.0319726457580817 0.0000000000000000 20 0.0634297886731745 0.2228550977491202 -0.0316337279339673 0.0000000000000000 21 0.1126338938516863 0.2228550977491202 -0.0309594849201664 0.0000000000000000 22 0.1605199846657979 0.2228550977491202 -0.0299570639079892 0.0000000000000000 23 0.2065804570846622 0.2228550977491202 -0.0286370908964098 0.0000000000000000 24 0.2503270592697379 0.2228550977491202 -0.0270135580801038 0.0000000000000000 25 0.2912960673058172 0.2228550977491202 -0.0251036755825742 0.0000000000000000 26 0.3290532010565514 0.2228550977491202 -0.0229276891406109 0.0000000000000000 27 0.3631982281929046 0.2228550977491202 -0.0205086657644910 0.0000000000000000 28 0.3933692080064737 0.2228550977491202 -0.0178722499181652 0.0000000000000000 29 0.4192463312684852 0.2228550977491202 -0.0150463937353027 0.0000000000000000 30 0.4405553198551319 0.2228550977491202 -0.0120610679922089 0.0000000000000000 31 0.4570703700213714 0.2228550977491202 -0.0089479779326236 0.0000000000000000 32 0.4686167377411602 0.2228550977491202 -0.0057404630128926 0.0000000000000000 33 0.4750746253677597 0.2228550977491202 -0.0024769822541747 0.0000000000000000 34 0.4943938904856447 0.2228550977491202 -0.0279266575629318 0.0000000000000000 35 0.5554567937782341 0.2228550977491202 -0.0444827079380500 0.0000000000000000 36 0.6151925265407220 0.2228550977491202 -0.0243618157190317 0.0000000000000000 37 0.6285993399285830 0.2069368764813259 0.0000000000000000 0.0202677088000000 38 0.6285993399285830 0.1751004339457373 0.0000000000000000 0.0202677088000000 39 0.6285993399285830 0.1432639914101487 0.0000000000000000 0.0202677088000000 40 0.6285993399285830 0.1114275488745601 0.0000000000000000 0.0202677088000000 41 0.6285993399285830 0.0795911063389715 0.0000000000000000 0.0202677088000000 42 0.6285993399285830 0.0477546638033829 0.0000000000000000 0.0202677088000000 43 0.6285993399285830 0.0159182212677943 0.0000000000000000 0.0202677088000000 02.05.2018 16:34:21: <<<<<<<<<<<<<<<<<< < end preconditioning_readenergy <<<<<<<<<<<<<<<<<<< Number of lm-components for the ghost matrix: 117 02.05.2018 16:34:21: ********************************************************** 02.05.2018 16:34:21: preconditioning dyson steps 02.05.2018 16:34:21: ********************************************************** ################################### ### mpi_energy distribution ### ################################### number of threads : 1 number of energy points : 43 Distribution to threads: Thread 0 IE= 1.. 43 Total: 43 proc = 0 IE = 1 ispin= 1 proc = 0 IE = 1 ispin= 1 done... proc = 0 IE = 2 ispin= 1 proc = 0 IE = 2 ispin= 1 done... proc = 0 IE = 3 ispin= 1 proc = 0 IE = 3 ispin= 1 done... proc = 0 IE = 4 ispin= 1 proc = 0 IE = 4 ispin= 1 done... proc = 0 IE = 5 ispin= 1 proc = 0 IE = 5 ispin= 1 done... proc = 0 IE = 6 ispin= 1 proc = 0 IE = 6 ispin= 1 done... proc = 0 IE = 7 ispin= 1 proc = 0 IE = 7 ispin= 1 done... proc = 0 IE = 8 ispin= 1 proc = 0 IE = 8 ispin= 1 done... proc = 0 IE = 9 ispin= 1 proc = 0 IE = 9 ispin= 1 done... proc = 0 IE = 10 ispin= 1 proc = 0 IE = 10 ispin= 1 done... proc = 0 IE = 11 ispin= 1 proc = 0 IE = 11 ispin= 1 done... proc = 0 IE = 12 ispin= 1 proc = 0 IE = 12 ispin= 1 done... proc = 0 IE = 13 ispin= 1 proc = 0 IE = 13 ispin= 1 done... proc = 0 IE = 14 ispin= 1 proc = 0 IE = 14 ispin= 1 done... proc = 0 IE = 15 ispin= 1 proc = 0 IE = 15 ispin= 1 done... proc = 0 IE = 16 ispin= 1 proc = 0 IE = 16 ispin= 1 done... proc = 0 IE = 17 ispin= 1 proc = 0 IE = 17 ispin= 1 done... proc = 0 IE = 18 ispin= 1 proc = 0 IE = 18 ispin= 1 done... proc = 0 IE = 19 ispin= 1 proc = 0 IE = 19 ispin= 1 done... proc = 0 IE = 20 ispin= 1 proc = 0 IE = 20 ispin= 1 done... proc = 0 IE = 21 ispin= 1 proc = 0 IE = 21 ispin= 1 done... proc = 0 IE = 22 ispin= 1 proc = 0 IE = 22 ispin= 1 done... proc = 0 IE = 23 ispin= 1 proc = 0 IE = 23 ispin= 1 done... proc = 0 IE = 24 ispin= 1 proc = 0 IE = 24 ispin= 1 done... proc = 0 IE = 25 ispin= 1 proc = 0 IE = 25 ispin= 1 done... proc = 0 IE = 26 ispin= 1 proc = 0 IE = 26 ispin= 1 done... proc = 0 IE = 27 ispin= 1 proc = 0 IE = 27 ispin= 1 done... proc = 0 IE = 28 ispin= 1 proc = 0 IE = 28 ispin= 1 done... proc = 0 IE = 29 ispin= 1 proc = 0 IE = 29 ispin= 1 done... proc = 0 IE = 30 ispin= 1 proc = 0 IE = 30 ispin= 1 done... proc = 0 IE = 31 ispin= 1 proc = 0 IE = 31 ispin= 1 done... proc = 0 IE = 32 ispin= 1 proc = 0 IE = 32 ispin= 1 done... proc = 0 IE = 33 ispin= 1 proc = 0 IE = 33 ispin= 1 done... proc = 0 IE = 34 ispin= 1 proc = 0 IE = 34 ispin= 1 done... proc = 0 IE = 35 ispin= 1 proc = 0 IE = 35 ispin= 1 done... proc = 0 IE = 36 ispin= 1 proc = 0 IE = 36 ispin= 1 done... proc = 0 IE = 37 ispin= 1 proc = 0 IE = 37 ispin= 1 done... proc = 0 IE = 38 ispin= 1 proc = 0 IE = 38 ispin= 1 done... proc = 0 IE = 39 ispin= 1 proc = 0 IE = 39 ispin= 1 done... proc = 0 IE = 40 ispin= 1 proc = 0 IE = 40 ispin= 1 done... proc = 0 IE = 41 ispin= 1 proc = 0 IE = 41 ispin= 1 done... proc = 0 IE = 42 ispin= 1 proc = 0 IE = 42 ispin= 1 done... proc = 0 IE = 43 ispin= 1 proc = 0 IE = 43 ispin= 1 done... 02.05.2018 16:34:21: ********************************************************** 02.05.2018 16:34:21: starting intercell preparation.. 02.05.2018 16:34:21: ********************************************************** 02.05.2018 16:34:21: call preconditioning_readcmoms 02.05.2018 16:34:21: call preconditioning_readintercell WARNING : VMTZERO(2) is zero, I will set VMTZERO(2)=VMTZERO(1) 02.05.2018 16:34:21: substracting bulk cmoms Gaunt coefs for VINTERS : 965 02.05.2018 16:34:21: substracting bulk cmoms done 02.05.2018 16:34:21: ********************************************************** 02.05.2018 16:34:21: done preconditioning 02.05.2018 16:34:21: ********************************************************** 02.05.2018 16:34:21: <<<<<<<<<<<<<<<<<<< end PRECONDITIONING_start <<<<<<<<<<<<<<<<<<< 02.05.2018 16:34:21: >>>>>>>>>>>>>>>>>>>>> read_atominfo >>>>>>>>>>>>>>>>>>>>> ------------------------------------------- ----- read atominfo ---- ------------------------------------------- NATOM is 13 NTOTATOM is 13 LMAXD is 2 ------------------------------------------- No. x y z Z VATOM? KILLATOM? LMAX ------------------------------------------- 1 0.00 0.00 0.00 29.0 0 0 2 2 0.220E-14-0.707 -0.707 29.0 0 0 2 3-0.707 0.220E-14-0.707 29.0 0 0 2 4 0.707 0.220E-14-0.707 29.0 0 0 2 5 0.220E-14 0.707 -0.707 29.0 0 0 2 6-0.707 -0.707 0.220E-14 29.0 0 0 2 7 0.707 -0.707 0.220E-14 29.0 0 0 2 8-0.707 0.707 0.220E-14 29.0 0 0 2 9 0.707 0.707 0.220E-14 29.0 0 0 2 10 0.220E-14-0.707 0.707 29.0 0 0 2 11-0.707 0.220E-14 0.707 29.0 0 0 2 12 0.707 0.220E-14 0.707 29.0 0 0 2 13 0.220E-14 0.707 0.707 29.0 0 0 2 ------------------------------------------- 02.05.2018 16:34:21: <<<<<<<<<<<<<<<<<<< end read_atominfo <<<<<<<<<<<<<<<<<<< 02.05.2018 16:34:21: >>>>>>>>>>>>>>>>>>>>> set_array_params >>>>>>>>>>>>>>>>>>>>> 02.05.2018 16:34:21: <<<<<<<<<<<<<<<<<<< end set_array_params <<<<<<<<<<<<<<<<<<< 02.05.2018 16:34:21: >>>>>>>>>>>>>>>>>>>>> read_potential >>>>>>>>>>>>>>>>>>>>> ------------------------------------------- ----- POTENTIAL SUBROUTINE ---- ------------------------------------------- natom is 13 ins is 1 ------------------------------------------- ------------------------------------------- ----- pre read shape functions ---- ------------------------------------------- NPAND= 5 NRSHAPED=135 NLMSHAPED=8 ------------------------------------------- ----- shape functions ---- ------------------------------------------- IATOM NPAN NRSHAPE NMESHPAN(1..NPAN) 1 5 135 -1 10 47 24 54 2 5 135 -1 10 47 24 54 3 5 135 -1 10 47 24 54 4 5 135 -1 10 47 24 54 5 5 135 -1 10 47 24 54 6 5 135 -1 10 47 24 54 7 5 135 -1 10 47 24 54 8 5 135 -1 10 47 24 54 9 5 135 -1 10 47 24 54 10 5 135 -1 10 47 24 54 11 5 135 -1 10 47 24 54 12 5 135 -1 10 47 24 54 13 5 135 -1 10 47 24 54 ------------------------------------------- ----- pre read potential ---- ------------------------------------------- INS(guess)=1 NCORESTATED=5 NPOT=13 NRMAXD=484 ------------------------------------------- According potential file nspin=1 is used ------------------------------------------- ------------------------------------------- ----- NRCUT ---- ------------------------------------------- IATOM NRCUT 1 0 349 359 406 430 484 2 0 349 359 406 430 484 3 0 349 359 406 430 484 4 0 349 359 406 430 484 5 0 349 359 406 430 484 6 0 349 359 406 430 484 7 0 349 359 406 430 484 8 0 349 359 406 430 484 9 0 349 359 406 430 484 10 0 349 359 406 430 484 11 0 349 359 406 430 484 12 0 349 359 406 430 484 13 0 349 359 406 430 484 ------------------------------------------- ----- Atom stuff ---- ------------------------------------------- IATOM RCORE NRCORE RMT RMAX NRMAX RMIN_NS NRMIN_NS 1 2.388 349 2.388 3.411 484 0.482 285 2 2.388 349 2.388 3.411 484 0.482 285 3 2.388 349 2.388 3.411 484 0.482 285 4 2.388 349 2.388 3.411 484 0.482 285 5 2.388 349 2.388 3.411 484 0.482 285 6 2.388 349 2.388 3.411 484 0.482 285 7 2.388 349 2.388 3.411 484 0.482 285 8 2.388 349 2.388 3.411 484 0.482 285 9 2.388 349 2.388 3.411 484 0.482 285 10 2.388 349 2.388 3.411 484 0.482 285 11 2.388 349 2.388 3.411 484 0.482 285 12 2.388 349 2.388 3.411 484 0.482 285 13 2.388 349 2.388 3.411 484 0.482 285 ------------------------------------------- ----- Parameters for the radial mesh ---- ------------------------------------------- A B 1 2.500000000000000E-002 3.978383371529906E-004 2 2.500000000000000E-002 3.978383371529906E-004 3 2.500000000000000E-002 3.978383371529906E-004 4 2.500000000000000E-002 3.978383371529906E-004 5 2.500000000000000E-002 3.978383371529906E-004 6 2.500000000000000E-002 3.978383371529906E-004 7 2.500000000000000E-002 3.978383371529906E-004 8 2.500000000000000E-002 3.978383371529906E-004 9 2.500000000000000E-002 3.978383371529906E-004 10 2.500000000000000E-002 3.978383371529906E-004 11 2.500000000000000E-002 3.978383371529906E-004 12 2.500000000000000E-002 3.978383371529906E-004 13 2.500000000000000E-002 3.978383371529906E-004 02.05.2018 16:34:21: <<<<<<<<<<<<<<<<<<< end read_potential <<<<<<<<<<<<<<<<<<< 02.05.2018 16:34:21: >>>>>>>>>>>>>>>>>>>>> gen_gauntshape >>>>>>>>>>>>>>>>>>>>> >>> SHAPE : IMAXSH( 165),NGSHD : 52316 02.05.2018 16:34:21: <<<<<<<<<<<<<<<<<<< end gen_gauntshape <<<<<<<<<<<<<<<<<<< 02.05.2018 16:34:21: *********************************************************** 02.05.2018 16:34:21: ************** starting selfconsistency ****************** 02.05.2018 16:34:21: *********************************************************** Iteration Number 1 02.05.2018 16:34:21: >>>>>>>>>>>>>>>>>>>>> energyloop >>>>>>>>>>>>>>>>>>>>> [gdyson_read_kgrefsoc] kgrefsoc == 0 **************************************** GHOST dim is 117 **************************************** GMAT matrix dimension GMAT dim is 117 iatom= 1 matrix index 1 9 iatom= 2 matrix index 10 18 iatom= 3 matrix index 19 27 iatom= 4 matrix index 28 36 iatom= 5 matrix index 37 45 iatom= 6 matrix index 46 54 iatom= 7 matrix index 55 63 iatom= 8 matrix index 64 72 iatom= 9 matrix index 73 81 iatom= 10 matrix index 82 90 iatom= 11 matrix index 91 99 iatom= 12 matrix index 100 108 iatom= 13 matrix index 109 117 **************************************** ################################### ### mpi_energy distribution ### ################################### number of threads : 1 number of energy points : 43 Distribution to threads: Thread 0 IE= 1.. 43 Total: 43 [energyloop] Energy ie= 1 call CALCTMAT Born 0 1004.91767202455 Born 1 2.286889879769128E-002 Born 2 3.512519922530504E-005 Born 3 3.220169585526458E-008 Born 4 1.936502816096952E-011 call CALCTMAT call CALCTMAT Born 0 2.290405621769756E-002 Born 1 2.286889879769128E-002 Born 2 3.512519922530504E-005 Born 3 3.220169585526458E-008 Born 4 1.936502816096952E-011 call CALCTMAT call CALCTMAT Born 0 2.290405621769756E-002 Born 1 2.286889879769128E-002 Born 2 3.512519922530504E-005 Born 3 3.220169585526458E-008 Born 4 1.936502816096952E-011 call CALCTMAT call CALCTMAT Born 0 2.290405621769756E-002 Born 1 2.286889879769128E-002 Born 2 3.512519922530504E-005 Born 3 3.220169585526458E-008 Born 4 1.936502816096952E-011 call CALCTMAT call CALCTMAT Born 0 2.290405621769756E-002 Born 1 2.286889879769128E-002 Born 2 3.512519922530504E-005 Born 3 3.220169585526458E-008 Born 4 1.936502816096952E-011 call CALCTMAT call CALCTMAT Born 0 2.290405621769756E-002 Born 1 2.286889879769128E-002 Born 2 3.512519922530504E-005 Born 3 3.220169585526458E-008 Born 4 1.936502816096952E-011 call CALCTMAT call CALCTMAT Born 0 2.290405621769756E-002 Born 1 2.286889879769128E-002 Born 2 3.512519922530504E-005 Born 3 3.220169585526458E-008 Born 4 1.936502816096952E-011 call CALCTMAT call CALCTMAT Born 0 2.290405621769756E-002 Born 1 2.286889879769128E-002 Born 2 3.512519922530504E-005 Born 3 3.220169585526458E-008 Born 4 1.936502816096952E-011 call CALCTMAT call CALCTMAT Born 0 2.290405621769756E-002 Born 1 2.286889879769128E-002 Born 2 3.512519922530504E-005 Born 3 3.220169585526458E-008 Born 4 1.936502816096952E-011 call CALCTMAT call CALCTMAT Born 0 2.290405621769756E-002 Born 1 2.286889879769128E-002 Born 2 3.512519922530504E-005 Born 3 3.220169585526458E-008 Born 4 1.936502816096952E-011 call CALCTMAT call CALCTMAT Born 0 2.290405621769756E-002 Born 1 2.286889879769128E-002 Born 2 3.512519922530504E-005 Born 3 3.220169585526458E-008 Born 4 1.936502816096952E-011 call CALCTMAT call CALCTMAT Born 0 2.290405621769756E-002 Born 1 2.286889879769128E-002 Born 2 3.512519922530504E-005 Born 3 3.220169585526458E-008 Born 4 1.936502816096952E-011 call CALCTMAT call CALCTMAT Born 0 2.290405621769756E-002 Born 1 2.286889879769128E-002 Born 2 3.512519922530504E-005 Born 3 3.220169585526458E-008 Born 4 1.936502816096952E-011 call CALCTMAT call gdyson Read Gmat bulk header NSPINBULK == 1 kgrefsoc == 0 end call gdyson call RHOVAL, iatom: 1 Born 0 1170.20464537631 Born 1 2.286889879769128E-002 Born 2 3.512519922530504E-005 Born 3 3.220169585526458E-008 Born 4 1.936502816096952E-011 end RHOVAL call RHOVAL, iatom: 2 Born 0 2.290405621769756E-002 Born 1 2.286889879769128E-002 Born 2 3.512519922530504E-005 Born 3 3.220169585526458E-008 Born 4 1.936502816096952E-011 end RHOVAL call RHOVAL, iatom: 3 Born 0 2.290405621769756E-002 Born 1 2.286889879769128E-002 Born 2 3.512519922530504E-005 Born 3 3.220169585526458E-008 Born 4 1.936502816096952E-011 end RHOVAL call RHOVAL, iatom: 4 Born 0 2.290405621769756E-002 Born 1 2.286889879769128E-002 Born 2 3.512519922530504E-005 Born 3 3.220169585526458E-008 Born 4 1.936502816096952E-011 end RHOVAL call RHOVAL, iatom: 5 Born 0 2.290405621769756E-002 Born 1 2.286889879769128E-002 Born 2 3.512519922530504E-005 Born 3 3.220169585526458E-008 Born 4 1.936502816096952E-011 end RHOVAL call RHOVAL, iatom: 6 Born 0 2.290405621769756E-002 Born 1 2.286889879769128E-002 Born 2 3.512519922530504E-005 Born 3 3.220169585526458E-008 Born 4 1.936502816096952E-011 end RHOVAL call RHOVAL, iatom: 7 Born 0 2.290405621769756E-002 Born 1 2.286889879769128E-002 Born 2 3.512519922530504E-005 Born 3 3.220169585526458E-008 Born 4 1.936502816096952E-011 end RHOVAL call RHOVAL, iatom: 8 Born 0 2.290405621769756E-002 Born 1 2.286889879769128E-002 Born 2 3.512519922530504E-005 Born 3 3.220169585526458E-008 Born 4 1.936502816096952E-011 end RHOVAL call RHOVAL, iatom: 9 Born 0 2.290405621769756E-002 Born 1 2.286889879769128E-002 Born 2 3.512519922530504E-005 Born 3 3.220169585526458E-008 Born 4 1.936502816096952E-011 end RHOVAL call RHOVAL, iatom: 10 Born 0 2.290405621769756E-002 Born 1 2.286889879769128E-002 Born 2 3.512519922530504E-005 Born 3 3.220169585526458E-008 Born 4 1.936502816096952E-011 end RHOVAL call RHOVAL, iatom: 11 Born 0 2.290405621769756E-002 Born 1 2.286889879769128E-002 Born 2 3.512519922530504E-005 Born 3 3.220169585526458E-008 Born 4 1.936502816096952E-011 end RHOVAL call RHOVAL, iatom: 12 Born 0 2.290405621769756E-002 Born 1 2.286889879769128E-002 Born 2 3.512519922530504E-005 Born 3 3.220169585526458E-008 Born 4 1.936502816096952E-011 end RHOVAL call RHOVAL, iatom: 13 Born 0 2.290405621769756E-002 Born 1 2.286889879769128E-002 Born 2 3.512519922530504E-005 Born 3 3.220169585526458E-008 Born 4 1.936502816096952E-011 end RHOVAL [energyloop] Energy ie= 2 call CALCTMAT Born 0 71.5714404592439 Born 1 2.275467305531576E-002 Born 2 3.490042066449110E-005 Born 3 3.197118607692035E-008 Born 4 1.920520271217793E-011 call CALCTMAT call CALCTMAT Born 0 2.278960200322832E-002 Born 1 2.275467305531576E-002 Born 2 3.490042066449110E-005 Born 3 3.197118607692035E-008 Born 4 1.920520271217793E-011 call CALCTMAT call CALCTMAT Born 0 2.278960200322832E-002 Born 1 2.275467305531576E-002 Born 2 3.490042066449110E-005 Born 3 3.197118607692035E-008 Born 4 1.920520271217793E-011 call CALCTMAT call CALCTMAT Born 0 2.278960200322832E-002 Born 1 2.275467305531576E-002 Born 2 3.490042066449110E-005 Born 3 3.197118607692035E-008 Born 4 1.920520271217793E-011 call CALCTMAT call CALCTMAT Born 0 2.278960200322832E-002 Born 1 2.275467305531576E-002 Born 2 3.490042066449110E-005 Born 3 3.197118607692035E-008 Born 4 1.920520271217793E-011 call CALCTMAT call CALCTMAT Born 0 2.278960200322832E-002 Born 1 2.275467305531576E-002 Born 2 3.490042066449110E-005 Born 3 3.197118607692035E-008 Born 4 1.920520271217793E-011 call CALCTMAT call CALCTMAT Born 0 2.278960200322832E-002 Born 1 2.275467305531576E-002 Born 2 3.490042066449110E-005 Born 3 3.197118607692035E-008 Born 4 1.920520271217793E-011 call CALCTMAT call CALCTMAT Born 0 2.278960200322832E-002 Born 1 2.275467305531576E-002 Born 2 3.490042066449110E-005 Born 3 3.197118607692035E-008 Born 4 1.920520271217793E-011 call CALCTMAT call CALCTMAT Born 0 2.278960200322832E-002 Born 1 2.275467305531576E-002 Born 2 3.490042066449110E-005 Born 3 3.197118607692035E-008 Born 4 1.920520271217793E-011 call CALCTMAT call CALCTMAT Born 0 2.278960200322832E-002 Born 1 2.275467305531576E-002 Born 2 3.490042066449110E-005 Born 3 3.197118607692035E-008 Born 4 1.920520271217793E-011 call CALCTMAT call CALCTMAT Born 0 2.278960200322832E-002 Born 1 2.275467305531576E-002 Born 2 3.490042066449110E-005 Born 3 3.197118607692035E-008 Born 4 1.920520271217793E-011 call CALCTMAT call CALCTMAT Born 0 2.278960200322832E-002 Born 1 2.275467305531576E-002 Born 2 3.490042066449110E-005 Born 3 3.197118607692035E-008 Born 4 1.920520271217793E-011 call CALCTMAT call CALCTMAT Born 0 2.278960200322832E-002 Born 1 2.275467305531576E-002 Born 2 3.490042066449110E-005 Born 3 3.197118607692035E-008 Born 4 1.920520271217793E-011 call CALCTMAT call gdyson end call gdyson call RHOVAL, iatom: 1 Born 0 1168.89543346332 Born 1 2.275467305531576E-002 Born 2 3.490042066449110E-005 Born 3 3.197118607692035E-008 Born 4 1.920520271217793E-011 end RHOVAL call RHOVAL, iatom: 2 Born 0 2.278960200322832E-002 Born 1 2.275467305531576E-002 Born 2 3.490042066449110E-005 Born 3 3.197118607692035E-008 Born 4 1.920520271217793E-011 end RHOVAL call RHOVAL, iatom: 3 Born 0 2.278960200322832E-002 Born 1 2.275467305531576E-002 Born 2 3.490042066449110E-005 Born 3 3.197118607692035E-008 Born 4 1.920520271217793E-011 end RHOVAL call RHOVAL, iatom: 4 Born 0 2.278960200322832E-002 Born 1 2.275467305531576E-002 Born 2 3.490042066449110E-005 Born 3 3.197118607692035E-008 Born 4 1.920520271217793E-011 end RHOVAL call RHOVAL, iatom: 5 Born 0 2.278960200322832E-002 Born 1 2.275467305531576E-002 Born 2 3.490042066449110E-005 Born 3 3.197118607692035E-008 Born 4 1.920520271217793E-011 end RHOVAL call RHOVAL, iatom: 6 Born 0 2.278960200322832E-002 Born 1 2.275467305531576E-002 Born 2 3.490042066449110E-005 Born 3 3.197118607692035E-008 Born 4 1.920520271217793E-011 end RHOVAL call RHOVAL, iatom: 7 Born 0 2.278960200322832E-002 Born 1 2.275467305531576E-002 Born 2 3.490042066449110E-005 Born 3 3.197118607692035E-008 Born 4 1.920520271217793E-011 end RHOVAL call RHOVAL, iatom: 8 Born 0 2.278960200322832E-002 Born 1 2.275467305531576E-002 Born 2 3.490042066449110E-005 Born 3 3.197118607692035E-008 Born 4 1.920520271217793E-011 end RHOVAL call RHOVAL, iatom: 9 Born 0 2.278960200322832E-002 Born 1 2.275467305531576E-002 Born 2 3.490042066449110E-005 Born 3 3.197118607692035E-008 Born 4 1.920520271217793E-011 end RHOVAL call RHOVAL, iatom: 10 Born 0 2.278960200322832E-002 Born 1 2.275467305531576E-002 Born 2 3.490042066449110E-005 Born 3 3.197118607692035E-008 Born 4 1.920520271217793E-011 end RHOVAL call RHOVAL, iatom: 11 Born 0 2.278960200322832E-002 Born 1 2.275467305531576E-002 Born 2 3.490042066449110E-005 Born 3 3.197118607692035E-008 Born 4 1.920520271217793E-011 end RHOVAL call RHOVAL, iatom: 12 Born 0 2.278960200322832E-002 Born 1 2.275467305531576E-002 Born 2 3.490042066449110E-005 Born 3 3.197118607692035E-008 Born 4 1.920520271217793E-011 end RHOVAL call RHOVAL, iatom: 13 Born 0 2.278960200322832E-002 Born 1 2.275467305531576E-002 Born 2 3.490042066449110E-005 Born 3 3.197118607692035E-008 Born 4 1.920520271217793E-011 end RHOVAL [energyloop] Energy ie= 3 call CALCTMAT Born 0 71.7959922752580 Born 1 2.251788408523068E-002 Born 2 3.445387122943065E-005 Born 3 3.152037243614760E-008 Born 4 1.892527200184077E-011 call CALCTMAT call CALCTMAT Born 0 2.255235585067458E-002 Born 1 2.251788408523068E-002 Born 2 3.445387122943065E-005 Born 3 3.152037243614760E-008 Born 4 1.892527200184077E-011 call CALCTMAT call CALCTMAT Born 0 2.255235585067458E-002 Born 1 2.251788408523068E-002 Born 2 3.445387122943065E-005 Born 3 3.152037243614760E-008 Born 4 1.892527200184077E-011 call CALCTMAT call CALCTMAT Born 0 2.255235585067458E-002 Born 1 2.251788408523068E-002 Born 2 3.445387122943065E-005 Born 3 3.152037243614760E-008 Born 4 1.892527200184077E-011 call CALCTMAT call CALCTMAT Born 0 2.255235585067458E-002 Born 1 2.251788408523068E-002 Born 2 3.445387122943065E-005 Born 3 3.152037243614760E-008 Born 4 1.892527200184077E-011 call CALCTMAT call CALCTMAT Born 0 2.255235585067458E-002 Born 1 2.251788408523068E-002 Born 2 3.445387122943065E-005 Born 3 3.152037243614760E-008 Born 4 1.892527200184077E-011 call CALCTMAT call CALCTMAT Born 0 2.255235585067458E-002 Born 1 2.251788408523068E-002 Born 2 3.445387122943065E-005 Born 3 3.152037243614760E-008 Born 4 1.892527200184077E-011 call CALCTMAT call CALCTMAT Born 0 2.255235585067458E-002 Born 1 2.251788408523068E-002 Born 2 3.445387122943065E-005 Born 3 3.152037243614760E-008 Born 4 1.892527200184077E-011 call CALCTMAT call CALCTMAT Born 0 2.255235585067458E-002 Born 1 2.251788408523068E-002 Born 2 3.445387122943065E-005 Born 3 3.152037243614760E-008 Born 4 1.892527200184077E-011 call CALCTMAT call CALCTMAT Born 0 2.255235585067458E-002 Born 1 2.251788408523068E-002 Born 2 3.445387122943065E-005 Born 3 3.152037243614760E-008 Born 4 1.892527200184077E-011 call CALCTMAT call CALCTMAT Born 0 2.255235585067458E-002 Born 1 2.251788408523068E-002 Born 2 3.445387122943065E-005 Born 3 3.152037243614760E-008 Born 4 1.892527200184077E-011 call CALCTMAT call CALCTMAT Born 0 2.255235585067458E-002 Born 1 2.251788408523068E-002 Born 2 3.445387122943065E-005 Born 3 3.152037243614760E-008 Born 4 1.892527200184077E-011 call CALCTMAT call CALCTMAT Born 0 2.255235585067458E-002 Born 1 2.251788408523068E-002 Born 2 3.445387122943065E-005 Born 3 3.152037243614760E-008 Born 4 1.892527200184077E-011 call CALCTMAT call gdyson end call gdyson call RHOVAL, iatom: 1 Born 0 1166.14114720755 Born 1 2.251788408523068E-002 Born 2 3.445387122943065E-005 Born 3 3.152037243614760E-008 Born 4 1.892527200184077E-011 end RHOVAL call RHOVAL, iatom: 2 Born 0 2.255235585067458E-002 Born 1 2.251788408523068E-002 Born 2 3.445387122943065E-005 Born 3 3.152037243614760E-008 Born 4 1.892527200184077E-011 end RHOVAL call RHOVAL, iatom: 3 Born 0 2.255235585067458E-002 Born 1 2.251788408523068E-002 Born 2 3.445387122943065E-005 Born 3 3.152037243614760E-008 Born 4 1.892527200184077E-011 end RHOVAL call RHOVAL, iatom: 4 Born 0 2.255235585067458E-002 Born 1 2.251788408523068E-002 Born 2 3.445387122943065E-005 Born 3 3.152037243614760E-008 Born 4 1.892527200184077E-011 end RHOVAL call RHOVAL, iatom: 5 Born 0 2.255235585067458E-002 Born 1 2.251788408523068E-002 Born 2 3.445387122943065E-005 Born 3 3.152037243614760E-008 Born 4 1.892527200184077E-011 end RHOVAL call RHOVAL, iatom: 6 Born 0 2.255235585067458E-002 Born 1 2.251788408523068E-002 Born 2 3.445387122943065E-005 Born 3 3.152037243614760E-008 Born 4 1.892527200184077E-011 end RHOVAL call RHOVAL, iatom: 7 Born 0 2.255235585067458E-002 Born 1 2.251788408523068E-002 Born 2 3.445387122943065E-005 Born 3 3.152037243614760E-008 Born 4 1.892527200184077E-011 end RHOVAL call RHOVAL, iatom: 8 Born 0 2.255235585067458E-002 Born 1 2.251788408523068E-002 Born 2 3.445387122943065E-005 Born 3 3.152037243614760E-008 Born 4 1.892527200184077E-011 end RHOVAL call RHOVAL, iatom: 9 Born 0 2.255235585067458E-002 Born 1 2.251788408523068E-002 Born 2 3.445387122943065E-005 Born 3 3.152037243614760E-008 Born 4 1.892527200184077E-011 end RHOVAL call RHOVAL, iatom: 10 Born 0 2.255235585067458E-002 Born 1 2.251788408523068E-002 Born 2 3.445387122943065E-005 Born 3 3.152037243614760E-008 Born 4 1.892527200184077E-011 end RHOVAL call RHOVAL, iatom: 11 Born 0 2.255235585067458E-002 Born 1 2.251788408523068E-002 Born 2 3.445387122943065E-005 Born 3 3.152037243614760E-008 Born 4 1.892527200184077E-011 end RHOVAL call RHOVAL, iatom: 12 Born 0 2.255235585067458E-002 Born 1 2.251788408523068E-002 Born 2 3.445387122943065E-005 Born 3 3.152037243614760E-008 Born 4 1.892527200184077E-011 end RHOVAL call RHOVAL, iatom: 13 Born 0 2.255235585067458E-002 Born 1 2.251788408523068E-002 Born 2 3.445387122943065E-005 Born 3 3.152037243614760E-008 Born 4 1.892527200184077E-011 end RHOVAL [energyloop] Energy ie= 4 call CALCTMAT Born 0 20.9826674001944 Born 1 2.242846444169957E-002 Born 2 3.429500640630345E-005 Born 3 3.136503562138351E-008 Born 4 1.883505202431632E-011 call CALCTMAT call CALCTMAT Born 0 2.246277300434329E-002 Born 1 2.242846444169957E-002 Born 2 3.429500640630345E-005 Born 3 3.136503562138351E-008 Born 4 1.883505202431632E-011 call CALCTMAT call CALCTMAT Born 0 2.246277300434329E-002 Born 1 2.242846444169957E-002 Born 2 3.429500640630345E-005 Born 3 3.136503562138351E-008 Born 4 1.883505202431632E-011 call CALCTMAT call CALCTMAT Born 0 2.246277300434329E-002 Born 1 2.242846444169957E-002 Born 2 3.429500640630345E-005 Born 3 3.136503562138351E-008 Born 4 1.883505202431632E-011 call CALCTMAT call CALCTMAT Born 0 2.246277300434329E-002 Born 1 2.242846444169957E-002 Born 2 3.429500640630345E-005 Born 3 3.136503562138351E-008 Born 4 1.883505202431632E-011 call CALCTMAT call CALCTMAT Born 0 2.246277300434329E-002 Born 1 2.242846444169957E-002 Born 2 3.429500640630345E-005 Born 3 3.136503562138351E-008 Born 4 1.883505202431632E-011 call CALCTMAT call CALCTMAT Born 0 2.246277300434329E-002 Born 1 2.242846444169957E-002 Born 2 3.429500640630345E-005 Born 3 3.136503562138351E-008 Born 4 1.883505202431632E-011 call CALCTMAT call CALCTMAT Born 0 2.246277300434329E-002 Born 1 2.242846444169957E-002 Born 2 3.429500640630345E-005 Born 3 3.136503562138351E-008 Born 4 1.883505202431632E-011 call CALCTMAT call CALCTMAT Born 0 2.246277300434329E-002 Born 1 2.242846444169957E-002 Born 2 3.429500640630345E-005 Born 3 3.136503562138351E-008 Born 4 1.883505202431632E-011 call CALCTMAT call CALCTMAT Born 0 2.246277300434329E-002 Born 1 2.242846444169957E-002 Born 2 3.429500640630345E-005 Born 3 3.136503562138351E-008 Born 4 1.883505202431632E-011 call CALCTMAT call CALCTMAT Born 0 2.246277300434329E-002 Born 1 2.242846444169957E-002 Born 2 3.429500640630345E-005 Born 3 3.136503562138351E-008 Born 4 1.883505202431632E-011 call CALCTMAT call CALCTMAT Born 0 2.246277300434329E-002 Born 1 2.242846444169957E-002 Born 2 3.429500640630345E-005 Born 3 3.136503562138351E-008 Born 4 1.883505202431632E-011 call CALCTMAT call CALCTMAT Born 0 2.246277300434329E-002 Born 1 2.242846444169957E-002 Born 2 3.429500640630345E-005 Born 3 3.136503562138351E-008 Born 4 1.883505202431632E-011 call CALCTMAT call gdyson end call gdyson call RHOVAL, iatom: 1 Born 0 1163.81166193752 Born 1 2.242846444169957E-002 Born 2 3.429500640630345E-005 Born 3 3.136503562138351E-008 Born 4 1.883505202431632E-011 end RHOVAL call RHOVAL, iatom: 2 Born 0 2.246277300434329E-002 Born 1 2.242846444169957E-002 Born 2 3.429500640630345E-005 Born 3 3.136503562138351E-008 Born 4 1.883505202431632E-011 end RHOVAL call RHOVAL, iatom: 3 Born 0 2.246277300434329E-002 Born 1 2.242846444169957E-002 Born 2 3.429500640630345E-005 Born 3 3.136503562138351E-008 Born 4 1.883505202431632E-011 end RHOVAL call RHOVAL, iatom: 4 Born 0 2.246277300434329E-002 Born 1 2.242846444169957E-002 Born 2 3.429500640630345E-005 Born 3 3.136503562138351E-008 Born 4 1.883505202431632E-011 end RHOVAL call RHOVAL, iatom: 5 Born 0 2.246277300434329E-002 Born 1 2.242846444169957E-002 Born 2 3.429500640630345E-005 Born 3 3.136503562138351E-008 Born 4 1.883505202431632E-011 end RHOVAL call RHOVAL, iatom: 6 Born 0 2.246277300434329E-002 Born 1 2.242846444169957E-002 Born 2 3.429500640630345E-005 Born 3 3.136503562138351E-008 Born 4 1.883505202431632E-011 end RHOVAL call RHOVAL, iatom: 7 Born 0 2.246277300434329E-002 Born 1 2.242846444169957E-002 Born 2 3.429500640630345E-005 Born 3 3.136503562138351E-008 Born 4 1.883505202431632E-011 end RHOVAL call RHOVAL, iatom: 8 Born 0 2.246277300434329E-002 Born 1 2.242846444169957E-002 Born 2 3.429500640630345E-005 Born 3 3.136503562138351E-008 Born 4 1.883505202431632E-011 end RHOVAL call RHOVAL, iatom: 9 Born 0 2.246277300434329E-002 Born 1 2.242846444169957E-002 Born 2 3.429500640630345E-005 Born 3 3.136503562138351E-008 Born 4 1.883505202431632E-011 end RHOVAL call RHOVAL, iatom: 10 Born 0 2.246277300434329E-002 Born 1 2.242846444169957E-002 Born 2 3.429500640630345E-005 Born 3 3.136503562138351E-008 Born 4 1.883505202431632E-011 end RHOVAL call RHOVAL, iatom: 11 Born 0 2.246277300434329E-002 Born 1 2.242846444169957E-002 Born 2 3.429500640630345E-005 Born 3 3.136503562138351E-008 Born 4 1.883505202431632E-011 end RHOVAL call RHOVAL, iatom: 12 Born 0 2.246277300434329E-002 Born 1 2.242846444169957E-002 Born 2 3.429500640630345E-005 Born 3 3.136503562138351E-008 Born 4 1.883505202431632E-011 end RHOVAL call RHOVAL, iatom: 13 Born 0 2.246277300434329E-002 Born 1 2.242846444169957E-002 Born 2 3.429500640630345E-005 Born 3 3.136503562138351E-008 Born 4 1.883505202431632E-011 end RHOVAL [energyloop] Energy ie= 5 call CALCTMAT Born 0 5.37226759234565 Born 1 2.242886866319480E-002 Born 2 3.433131036133217E-005 Born 3 3.142095211396777E-008 Born 4 1.885898920324136E-011 call CALCTMAT call CALCTMAT Born 0 2.246321330074212E-002 Born 1 2.242886866319480E-002 Born 2 3.433131036133217E-005 Born 3 3.142095211396777E-008 Born 4 1.885898920324136E-011 call CALCTMAT call CALCTMAT Born 0 2.246321330074212E-002 Born 1 2.242886866319480E-002 Born 2 3.433131036133217E-005 Born 3 3.142095211396777E-008 Born 4 1.885898920324136E-011 call CALCTMAT call CALCTMAT Born 0 2.246321330074212E-002 Born 1 2.242886866319480E-002 Born 2 3.433131036133217E-005 Born 3 3.142095211396777E-008 Born 4 1.885898920324136E-011 call CALCTMAT call CALCTMAT Born 0 2.246321330074212E-002 Born 1 2.242886866319480E-002 Born 2 3.433131036133217E-005 Born 3 3.142095211396777E-008 Born 4 1.885898920324136E-011 call CALCTMAT call CALCTMAT Born 0 2.246321330074212E-002 Born 1 2.242886866319480E-002 Born 2 3.433131036133217E-005 Born 3 3.142095211396777E-008 Born 4 1.885898920324136E-011 call CALCTMAT call CALCTMAT Born 0 2.246321330074212E-002 Born 1 2.242886866319480E-002 Born 2 3.433131036133217E-005 Born 3 3.142095211396777E-008 Born 4 1.885898920324136E-011 call CALCTMAT call CALCTMAT Born 0 2.246321330074212E-002 Born 1 2.242886866319480E-002 Born 2 3.433131036133217E-005 Born 3 3.142095211396777E-008 Born 4 1.885898920324136E-011 call CALCTMAT call CALCTMAT Born 0 2.246321330074212E-002 Born 1 2.242886866319480E-002 Born 2 3.433131036133217E-005 Born 3 3.142095211396777E-008 Born 4 1.885898920324136E-011 call CALCTMAT call CALCTMAT Born 0 2.246321330074212E-002 Born 1 2.242886866319480E-002 Born 2 3.433131036133217E-005 Born 3 3.142095211396777E-008 Born 4 1.885898920324136E-011 call CALCTMAT call CALCTMAT Born 0 2.246321330074212E-002 Born 1 2.242886866319480E-002 Born 2 3.433131036133217E-005 Born 3 3.142095211396777E-008 Born 4 1.885898920324136E-011 call CALCTMAT call CALCTMAT Born 0 2.246321330074212E-002 Born 1 2.242886866319480E-002 Born 2 3.433131036133217E-005 Born 3 3.142095211396777E-008 Born 4 1.885898920324136E-011 call CALCTMAT call CALCTMAT Born 0 2.246321330074212E-002 Born 1 2.242886866319480E-002 Born 2 3.433131036133217E-005 Born 3 3.142095211396777E-008 Born 4 1.885898920324136E-011 call CALCTMAT call gdyson end call gdyson call RHOVAL, iatom: 1 Born 0 1158.23155734001 Born 1 2.242886866319480E-002 Born 2 3.433131036133217E-005 Born 3 3.142095211396777E-008 Born 4 1.885898920324136E-011 end RHOVAL call RHOVAL, iatom: 2 Born 0 2.246321330074212E-002 Born 1 2.242886866319480E-002 Born 2 3.433131036133217E-005 Born 3 3.142095211396777E-008 Born 4 1.885898920324136E-011 end RHOVAL call RHOVAL, iatom: 3 Born 0 2.246321330074212E-002 Born 1 2.242886866319480E-002 Born 2 3.433131036133217E-005 Born 3 3.142095211396777E-008 Born 4 1.885898920324136E-011 end RHOVAL call RHOVAL, iatom: 4 Born 0 2.246321330074212E-002 Born 1 2.242886866319480E-002 Born 2 3.433131036133217E-005 Born 3 3.142095211396777E-008 Born 4 1.885898920324136E-011 end RHOVAL call RHOVAL, iatom: 5 Born 0 2.246321330074212E-002 Born 1 2.242886866319480E-002 Born 2 3.433131036133217E-005 Born 3 3.142095211396777E-008 Born 4 1.885898920324136E-011 end RHOVAL call RHOVAL, iatom: 6 Born 0 2.246321330074212E-002 Born 1 2.242886866319480E-002 Born 2 3.433131036133217E-005 Born 3 3.142095211396777E-008 Born 4 1.885898920324136E-011 end RHOVAL call RHOVAL, iatom: 7 Born 0 2.246321330074212E-002 Born 1 2.242886866319480E-002 Born 2 3.433131036133217E-005 Born 3 3.142095211396777E-008 Born 4 1.885898920324136E-011 end RHOVAL call RHOVAL, iatom: 8 Born 0 2.246321330074212E-002 Born 1 2.242886866319480E-002 Born 2 3.433131036133217E-005 Born 3 3.142095211396777E-008 Born 4 1.885898920324136E-011 end RHOVAL call RHOVAL, iatom: 9 Born 0 2.246321330074212E-002 Born 1 2.242886866319480E-002 Born 2 3.433131036133217E-005 Born 3 3.142095211396777E-008 Born 4 1.885898920324136E-011 end RHOVAL call RHOVAL, iatom: 10 Born 0 2.246321330074212E-002 Born 1 2.242886866319480E-002 Born 2 3.433131036133217E-005 Born 3 3.142095211396777E-008 Born 4 1.885898920324136E-011 end RHOVAL call RHOVAL, iatom: 11 Born 0 2.246321330074212E-002 Born 1 2.242886866319480E-002 Born 2 3.433131036133217E-005 Born 3 3.142095211396777E-008 Born 4 1.885898920324136E-011 end RHOVAL call RHOVAL, iatom: 12 Born 0 2.246321330074212E-002 Born 1 2.242886866319480E-002 Born 2 3.433131036133217E-005 Born 3 3.142095211396777E-008 Born 4 1.885898920324136E-011 end RHOVAL call RHOVAL, iatom: 13 Born 0 2.246321330074212E-002 Born 1 2.242886866319480E-002 Born 2 3.433131036133217E-005 Born 3 3.142095211396777E-008 Born 4 1.885898920324136E-011 end RHOVAL [energyloop] Energy ie= 6 call CALCTMAT Born 0 9.53655603393093 Born 1 2.243104838405875E-002 Born 2 3.439901019731479E-005 Born 3 3.152388578995774E-008 Born 4 1.894136852018539E-011 call CALCTMAT call CALCTMAT Born 0 2.246546030207002E-002 Born 1 2.243104838405875E-002 Born 2 3.439901019731479E-005 Born 3 3.152388578995774E-008 Born 4 1.894136852018539E-011 call CALCTMAT call CALCTMAT Born 0 2.246546030207002E-002 Born 1 2.243104838405875E-002 Born 2 3.439901019731479E-005 Born 3 3.152388578995774E-008 Born 4 1.894136852018539E-011 call CALCTMAT call CALCTMAT Born 0 2.246546030207002E-002 Born 1 2.243104838405875E-002 Born 2 3.439901019731479E-005 Born 3 3.152388578995774E-008 Born 4 1.894136852018539E-011 call CALCTMAT call CALCTMAT Born 0 2.246546030207002E-002 Born 1 2.243104838405875E-002 Born 2 3.439901019731479E-005 Born 3 3.152388578995774E-008 Born 4 1.894136852018539E-011 call CALCTMAT call CALCTMAT Born 0 2.246546030207002E-002 Born 1 2.243104838405875E-002 Born 2 3.439901019731479E-005 Born 3 3.152388578995774E-008 Born 4 1.894136852018539E-011 call CALCTMAT call CALCTMAT Born 0 2.246546030207002E-002 Born 1 2.243104838405875E-002 Born 2 3.439901019731479E-005 Born 3 3.152388578995774E-008 Born 4 1.894136852018539E-011 call CALCTMAT call CALCTMAT Born 0 2.246546030207002E-002 Born 1 2.243104838405875E-002 Born 2 3.439901019731479E-005 Born 3 3.152388578995774E-008 Born 4 1.894136852018539E-011 call CALCTMAT call CALCTMAT Born 0 2.246546030207002E-002 Born 1 2.243104838405875E-002 Born 2 3.439901019731479E-005 Born 3 3.152388578995774E-008 Born 4 1.894136852018539E-011 call CALCTMAT call CALCTMAT Born 0 2.246546030207002E-002 Born 1 2.243104838405875E-002 Born 2 3.439901019731479E-005 Born 3 3.152388578995774E-008 Born 4 1.894136852018539E-011 call CALCTMAT call CALCTMAT Born 0 2.246546030207002E-002 Born 1 2.243104838405875E-002 Born 2 3.439901019731479E-005 Born 3 3.152388578995774E-008 Born 4 1.894136852018539E-011 call CALCTMAT call CALCTMAT Born 0 2.246546030207002E-002 Born 1 2.243104838405875E-002 Born 2 3.439901019731479E-005 Born 3 3.152388578995774E-008 Born 4 1.894136852018539E-011 call CALCTMAT call CALCTMAT Born 0 2.246546030207002E-002 Born 1 2.243104838405875E-002 Born 2 3.439901019731479E-005 Born 3 3.152388578995774E-008 Born 4 1.894136852018539E-011 call CALCTMAT call gdyson end call gdyson call RHOVAL, iatom: 1 Born 0 1148.33377890118 Born 1 2.243104838405875E-002 Born 2 3.439901019731479E-005 Born 3 3.152388578995774E-008 Born 4 1.894136852018539E-011 end RHOVAL call RHOVAL, iatom: 2 Born 0 2.246546030207002E-002 Born 1 2.243104838405875E-002 Born 2 3.439901019731479E-005 Born 3 3.152388578995774E-008 Born 4 1.894136852018539E-011 end RHOVAL call RHOVAL, iatom: 3 Born 0 2.246546030207002E-002 Born 1 2.243104838405875E-002 Born 2 3.439901019731479E-005 Born 3 3.152388578995774E-008 Born 4 1.894136852018539E-011 end RHOVAL call RHOVAL, iatom: 4 Born 0 2.246546030207002E-002 Born 1 2.243104838405875E-002 Born 2 3.439901019731479E-005 Born 3 3.152388578995774E-008 Born 4 1.894136852018539E-011 end RHOVAL call RHOVAL, iatom: 5 Born 0 2.246546030207002E-002 Born 1 2.243104838405875E-002 Born 2 3.439901019731479E-005 Born 3 3.152388578995774E-008 Born 4 1.894136852018539E-011 end RHOVAL call RHOVAL, iatom: 6 Born 0 2.246546030207002E-002 Born 1 2.243104838405875E-002 Born 2 3.439901019731479E-005 Born 3 3.152388578995774E-008 Born 4 1.894136852018539E-011 end RHOVAL call RHOVAL, iatom: 7 Born 0 2.246546030207002E-002 Born 1 2.243104838405875E-002 Born 2 3.439901019731479E-005 Born 3 3.152388578995774E-008 Born 4 1.894136852018539E-011 end RHOVAL call RHOVAL, iatom: 8 Born 0 2.246546030207002E-002 Born 1 2.243104838405875E-002 Born 2 3.439901019731479E-005 Born 3 3.152388578995774E-008 Born 4 1.894136852018539E-011 end RHOVAL call RHOVAL, iatom: 9 Born 0 2.246546030207002E-002 Born 1 2.243104838405875E-002 Born 2 3.439901019731479E-005 Born 3 3.152388578995774E-008 Born 4 1.894136852018539E-011 end RHOVAL call RHOVAL, iatom: 10 Born 0 2.246546030207002E-002 Born 1 2.243104838405875E-002 Born 2 3.439901019731479E-005 Born 3 3.152388578995774E-008 Born 4 1.894136852018539E-011 end RHOVAL call RHOVAL, iatom: 11 Born 0 2.246546030207002E-002 Born 1 2.243104838405875E-002 Born 2 3.439901019731479E-005 Born 3 3.152388578995774E-008 Born 4 1.894136852018539E-011 end RHOVAL call RHOVAL, iatom: 12 Born 0 2.246546030207002E-002 Born 1 2.243104838405875E-002 Born 2 3.439901019731479E-005 Born 3 3.152388578995774E-008 Born 4 1.894136852018539E-011 end RHOVAL call RHOVAL, iatom: 13 Born 0 2.246546030207002E-002 Born 1 2.243104838405875E-002 Born 2 3.439901019731479E-005 Born 3 3.152388578995774E-008 Born 4 1.894136852018539E-011 end RHOVAL [energyloop] Energy ie= 7 call CALCTMAT Born 0 13.4881383834581 Born 1 2.243749995845338E-002 Born 2 3.450224638889918E-005 Born 3 3.167788314560723E-008 Born 4 1.905835179867404E-011 call CALCTMAT call CALCTMAT Born 0 2.247201448980560E-002 Born 1 2.243749995845338E-002 Born 2 3.450224638889918E-005 Born 3 3.167788314560723E-008 Born 4 1.905835179867404E-011 call CALCTMAT call CALCTMAT Born 0 2.247201448980560E-002 Born 1 2.243749995845338E-002 Born 2 3.450224638889918E-005 Born 3 3.167788314560723E-008 Born 4 1.905835179867404E-011 call CALCTMAT call CALCTMAT Born 0 2.247201448980560E-002 Born 1 2.243749995845338E-002 Born 2 3.450224638889918E-005 Born 3 3.167788314560723E-008 Born 4 1.905835179867404E-011 call CALCTMAT call CALCTMAT Born 0 2.247201448980560E-002 Born 1 2.243749995845338E-002 Born 2 3.450224638889918E-005 Born 3 3.167788314560723E-008 Born 4 1.905835179867404E-011 call CALCTMAT call CALCTMAT Born 0 2.247201448980560E-002 Born 1 2.243749995845338E-002 Born 2 3.450224638889918E-005 Born 3 3.167788314560723E-008 Born 4 1.905835179867404E-011 call CALCTMAT call CALCTMAT Born 0 2.247201448980560E-002 Born 1 2.243749995845338E-002 Born 2 3.450224638889918E-005 Born 3 3.167788314560723E-008 Born 4 1.905835179867404E-011 call CALCTMAT call CALCTMAT Born 0 2.247201448980560E-002 Born 1 2.243749995845338E-002 Born 2 3.450224638889918E-005 Born 3 3.167788314560723E-008 Born 4 1.905835179867404E-011 call CALCTMAT call CALCTMAT Born 0 2.247201448980560E-002 Born 1 2.243749995845338E-002 Born 2 3.450224638889918E-005 Born 3 3.167788314560723E-008 Born 4 1.905835179867404E-011 call CALCTMAT call CALCTMAT Born 0 2.247201448980560E-002 Born 1 2.243749995845338E-002 Born 2 3.450224638889918E-005 Born 3 3.167788314560723E-008 Born 4 1.905835179867404E-011 call CALCTMAT call CALCTMAT Born 0 2.247201448980560E-002 Born 1 2.243749995845338E-002 Born 2 3.450224638889918E-005 Born 3 3.167788314560723E-008 Born 4 1.905835179867404E-011 call CALCTMAT call CALCTMAT Born 0 2.247201448980560E-002 Born 1 2.243749995845338E-002 Born 2 3.450224638889918E-005 Born 3 3.167788314560723E-008 Born 4 1.905835179867404E-011 call CALCTMAT call CALCTMAT Born 0 2.247201448980560E-002 Born 1 2.243749995845338E-002 Born 2 3.450224638889918E-005 Born 3 3.167788314560723E-008 Born 4 1.905835179867404E-011 call CALCTMAT call gdyson end call gdyson call RHOVAL, iatom: 1 Born 0 1134.35288585428 Born 1 2.243749995845338E-002 Born 2 3.450224638889918E-005 Born 3 3.167788314560723E-008 Born 4 1.905835179867404E-011 end RHOVAL call RHOVAL, iatom: 2 Born 0 2.247201448980560E-002 Born 1 2.243749995845338E-002 Born 2 3.450224638889918E-005 Born 3 3.167788314560723E-008 Born 4 1.905835179867404E-011 end RHOVAL call RHOVAL, iatom: 3 Born 0 2.247201448980560E-002 Born 1 2.243749995845338E-002 Born 2 3.450224638889918E-005 Born 3 3.167788314560723E-008 Born 4 1.905835179867404E-011 end RHOVAL call RHOVAL, iatom: 4 Born 0 2.247201448980560E-002 Born 1 2.243749995845338E-002 Born 2 3.450224638889918E-005 Born 3 3.167788314560723E-008 Born 4 1.905835179867404E-011 end RHOVAL call RHOVAL, iatom: 5 Born 0 2.247201448980560E-002 Born 1 2.243749995845338E-002 Born 2 3.450224638889918E-005 Born 3 3.167788314560723E-008 Born 4 1.905835179867404E-011 end RHOVAL call RHOVAL, iatom: 6 Born 0 2.247201448980560E-002 Born 1 2.243749995845338E-002 Born 2 3.450224638889918E-005 Born 3 3.167788314560723E-008 Born 4 1.905835179867404E-011 end RHOVAL call RHOVAL, iatom: 7 Born 0 2.247201448980560E-002 Born 1 2.243749995845338E-002 Born 2 3.450224638889918E-005 Born 3 3.167788314560723E-008 Born 4 1.905835179867404E-011 end RHOVAL call RHOVAL, iatom: 8 Born 0 2.247201448980560E-002 Born 1 2.243749995845338E-002 Born 2 3.450224638889918E-005 Born 3 3.167788314560723E-008 Born 4 1.905835179867404E-011 end RHOVAL call RHOVAL, iatom: 9 Born 0 2.247201448980560E-002 Born 1 2.243749995845338E-002 Born 2 3.450224638889918E-005 Born 3 3.167788314560723E-008 Born 4 1.905835179867404E-011 end RHOVAL call RHOVAL, iatom: 10 Born 0 2.247201448980560E-002 Born 1 2.243749995845338E-002 Born 2 3.450224638889918E-005 Born 3 3.167788314560723E-008 Born 4 1.905835179867404E-011 end RHOVAL call RHOVAL, iatom: 11 Born 0 2.247201448980560E-002 Born 1 2.243749995845338E-002 Born 2 3.450224638889918E-005 Born 3 3.167788314560723E-008 Born 4 1.905835179867404E-011 end RHOVAL call RHOVAL, iatom: 12 Born 0 2.247201448980560E-002 Born 1 2.243749995845338E-002 Born 2 3.450224638889918E-005 Born 3 3.167788314560723E-008 Born 4 1.905835179867404E-011 end RHOVAL call RHOVAL, iatom: 13 Born 0 2.247201448980560E-002 Born 1 2.243749995845338E-002 Born 2 3.450224638889918E-005 Born 3 3.167788314560723E-008 Born 4 1.905835179867404E-011 end RHOVAL [energyloop] Energy ie= 8 call CALCTMAT Born 0 17.1414374890790 Born 1 2.245184650595933E-002 Born 2 3.464706516041524E-005 Born 3 3.188898803491827E-008 Born 4 1.921154601323180E-011 call CALCTMAT call CALCTMAT Born 0 2.248650500983072E-002 Born 1 2.245184650595933E-002 Born 2 3.464706516041524E-005 Born 3 3.188898803491827E-008 Born 4 1.921154601323180E-011 call CALCTMAT call CALCTMAT Born 0 2.248650500983072E-002 Born 1 2.245184650595933E-002 Born 2 3.464706516041524E-005 Born 3 3.188898803491827E-008 Born 4 1.921154601323180E-011 call CALCTMAT call CALCTMAT Born 0 2.248650500983072E-002 Born 1 2.245184650595933E-002 Born 2 3.464706516041524E-005 Born 3 3.188898803491827E-008 Born 4 1.921154601323180E-011 call CALCTMAT call CALCTMAT Born 0 2.248650500983072E-002 Born 1 2.245184650595933E-002 Born 2 3.464706516041524E-005 Born 3 3.188898803491827E-008 Born 4 1.921154601323180E-011 call CALCTMAT call CALCTMAT Born 0 2.248650500983072E-002 Born 1 2.245184650595933E-002 Born 2 3.464706516041524E-005 Born 3 3.188898803491827E-008 Born 4 1.921154601323180E-011 call CALCTMAT call CALCTMAT Born 0 2.248650500983072E-002 Born 1 2.245184650595933E-002 Born 2 3.464706516041524E-005 Born 3 3.188898803491827E-008 Born 4 1.921154601323180E-011 call CALCTMAT call CALCTMAT Born 0 2.248650500983072E-002 Born 1 2.245184650595933E-002 Born 2 3.464706516041524E-005 Born 3 3.188898803491827E-008 Born 4 1.921154601323180E-011 call CALCTMAT call CALCTMAT Born 0 2.248650500983072E-002 Born 1 2.245184650595933E-002 Born 2 3.464706516041524E-005 Born 3 3.188898803491827E-008 Born 4 1.921154601323180E-011 call CALCTMAT call CALCTMAT Born 0 2.248650500983072E-002 Born 1 2.245184650595933E-002 Born 2 3.464706516041524E-005 Born 3 3.188898803491827E-008 Born 4 1.921154601323180E-011 call CALCTMAT call CALCTMAT Born 0 2.248650500983072E-002 Born 1 2.245184650595933E-002 Born 2 3.464706516041524E-005 Born 3 3.188898803491827E-008 Born 4 1.921154601323180E-011 call CALCTMAT call CALCTMAT Born 0 2.248650500983072E-002 Born 1 2.245184650595933E-002 Born 2 3.464706516041524E-005 Born 3 3.188898803491827E-008 Born 4 1.921154601323180E-011 call CALCTMAT call CALCTMAT Born 0 2.248650500983072E-002 Born 1 2.245184650595933E-002 Born 2 3.464706516041524E-005 Born 3 3.188898803491827E-008 Born 4 1.921154601323180E-011 call CALCTMAT call gdyson end call gdyson call RHOVAL, iatom: 1 Born 0 1116.61925640074 Born 1 2.245184650595933E-002 Born 2 3.464706516041524E-005 Born 3 3.188898803491827E-008 Born 4 1.921154601323180E-011 end RHOVAL call RHOVAL, iatom: 2 Born 0 2.248650500983072E-002 Born 1 2.245184650595933E-002 Born 2 3.464706516041524E-005 Born 3 3.188898803491827E-008 Born 4 1.921154601323180E-011 end RHOVAL call RHOVAL, iatom: 3 Born 0 2.248650500983072E-002 Born 1 2.245184650595933E-002 Born 2 3.464706516041524E-005 Born 3 3.188898803491827E-008 Born 4 1.921154601323180E-011 end RHOVAL call RHOVAL, iatom: 4 Born 0 2.248650500983072E-002 Born 1 2.245184650595933E-002 Born 2 3.464706516041524E-005 Born 3 3.188898803491827E-008 Born 4 1.921154601323180E-011 end RHOVAL call RHOVAL, iatom: 5 Born 0 2.248650500983072E-002 Born 1 2.245184650595933E-002 Born 2 3.464706516041524E-005 Born 3 3.188898803491827E-008 Born 4 1.921154601323180E-011 end RHOVAL call RHOVAL, iatom: 6 Born 0 2.248650500983072E-002 Born 1 2.245184650595933E-002 Born 2 3.464706516041524E-005 Born 3 3.188898803491827E-008 Born 4 1.921154601323180E-011 end RHOVAL call RHOVAL, iatom: 7 Born 0 2.248650500983072E-002 Born 1 2.245184650595933E-002 Born 2 3.464706516041524E-005 Born 3 3.188898803491827E-008 Born 4 1.921154601323180E-011 end RHOVAL call RHOVAL, iatom: 8 Born 0 2.248650500983072E-002 Born 1 2.245184650595933E-002 Born 2 3.464706516041524E-005 Born 3 3.188898803491827E-008 Born 4 1.921154601323180E-011 end RHOVAL call RHOVAL, iatom: 9 Born 0 2.248650500983072E-002 Born 1 2.245184650595933E-002 Born 2 3.464706516041524E-005 Born 3 3.188898803491827E-008 Born 4 1.921154601323180E-011 end RHOVAL call RHOVAL, iatom: 10 Born 0 2.248650500983072E-002 Born 1 2.245184650595933E-002 Born 2 3.464706516041524E-005 Born 3 3.188898803491827E-008 Born 4 1.921154601323180E-011 end RHOVAL call RHOVAL, iatom: 11 Born 0 2.248650500983072E-002 Born 1 2.245184650595933E-002 Born 2 3.464706516041524E-005 Born 3 3.188898803491827E-008 Born 4 1.921154601323180E-011 end RHOVAL call RHOVAL, iatom: 12 Born 0 2.248650500983072E-002 Born 1 2.245184650595933E-002 Born 2 3.464706516041524E-005 Born 3 3.188898803491827E-008 Born 4 1.921154601323180E-011 end RHOVAL call RHOVAL, iatom: 13 Born 0 2.248650500983072E-002 Born 1 2.245184650595933E-002 Born 2 3.464706516041524E-005 Born 3 3.188898803491827E-008 Born 4 1.921154601323180E-011 end RHOVAL [energyloop] Energy ie= 9 call CALCTMAT Born 0 20.4246921364670 Born 1 2.247886000468594E-002 Born 2 3.484152767709465E-005 Born 3 3.216513966684433E-008 Born 4 1.944123967459927E-011 call CALCTMAT call CALCTMAT Born 0 2.251371187291942E-002 Born 1 2.247886000468594E-002 Born 2 3.484152767709465E-005 Born 3 3.216513966684433E-008 Born 4 1.944123967459927E-011 call CALCTMAT call CALCTMAT Born 0 2.251371187291942E-002 Born 1 2.247886000468594E-002 Born 2 3.484152767709465E-005 Born 3 3.216513966684433E-008 Born 4 1.944123967459927E-011 call CALCTMAT call CALCTMAT Born 0 2.251371187291942E-002 Born 1 2.247886000468594E-002 Born 2 3.484152767709465E-005 Born 3 3.216513966684433E-008 Born 4 1.944123967459927E-011 call CALCTMAT call CALCTMAT Born 0 2.251371187291942E-002 Born 1 2.247886000468594E-002 Born 2 3.484152767709465E-005 Born 3 3.216513966684433E-008 Born 4 1.944123967459927E-011 call CALCTMAT call CALCTMAT Born 0 2.251371187291942E-002 Born 1 2.247886000468594E-002 Born 2 3.484152767709465E-005 Born 3 3.216513966684433E-008 Born 4 1.944123967459927E-011 call CALCTMAT call CALCTMAT Born 0 2.251371187291942E-002 Born 1 2.247886000468594E-002 Born 2 3.484152767709465E-005 Born 3 3.216513966684433E-008 Born 4 1.944123967459927E-011 call CALCTMAT call CALCTMAT Born 0 2.251371187291942E-002 Born 1 2.247886000468594E-002 Born 2 3.484152767709465E-005 Born 3 3.216513966684433E-008 Born 4 1.944123967459927E-011 call CALCTMAT call CALCTMAT Born 0 2.251371187291942E-002 Born 1 2.247886000468594E-002 Born 2 3.484152767709465E-005 Born 3 3.216513966684433E-008 Born 4 1.944123967459927E-011 call CALCTMAT call CALCTMAT Born 0 2.251371187291942E-002 Born 1 2.247886000468594E-002 Born 2 3.484152767709465E-005 Born 3 3.216513966684433E-008 Born 4 1.944123967459927E-011 call CALCTMAT call CALCTMAT Born 0 2.251371187291942E-002 Born 1 2.247886000468594E-002 Born 2 3.484152767709465E-005 Born 3 3.216513966684433E-008 Born 4 1.944123967459927E-011 call CALCTMAT call CALCTMAT Born 0 2.251371187291942E-002 Born 1 2.247886000468594E-002 Born 2 3.484152767709465E-005 Born 3 3.216513966684433E-008 Born 4 1.944123967459927E-011 call CALCTMAT call CALCTMAT Born 0 2.251371187291942E-002 Born 1 2.247886000468594E-002 Born 2 3.484152767709465E-005 Born 3 3.216513966684433E-008 Born 4 1.944123967459927E-011 call CALCTMAT call gdyson end call gdyson call RHOVAL, iatom: 1 Born 0 1095.54567781826 Born 1 2.247886000468594E-002 Born 2 3.484152767709465E-005 Born 3 3.216513966684433E-008 Born 4 1.944123967459927E-011 end RHOVAL call RHOVAL, iatom: 2 Born 0 2.251371187291942E-002 Born 1 2.247886000468594E-002 Born 2 3.484152767709465E-005 Born 3 3.216513966684433E-008 Born 4 1.944123967459927E-011 end RHOVAL call RHOVAL, iatom: 3 Born 0 2.251371187291942E-002 Born 1 2.247886000468594E-002 Born 2 3.484152767709465E-005 Born 3 3.216513966684433E-008 Born 4 1.944123967459927E-011 end RHOVAL call RHOVAL, iatom: 4 Born 0 2.251371187291942E-002 Born 1 2.247886000468594E-002 Born 2 3.484152767709465E-005 Born 3 3.216513966684433E-008 Born 4 1.944123967459927E-011 end RHOVAL call RHOVAL, iatom: 5 Born 0 2.251371187291942E-002 Born 1 2.247886000468594E-002 Born 2 3.484152767709465E-005 Born 3 3.216513966684433E-008 Born 4 1.944123967459927E-011 end RHOVAL call RHOVAL, iatom: 6 Born 0 2.251371187291942E-002 Born 1 2.247886000468594E-002 Born 2 3.484152767709465E-005 Born 3 3.216513966684433E-008 Born 4 1.944123967459927E-011 end RHOVAL call RHOVAL, iatom: 7 Born 0 2.251371187291942E-002 Born 1 2.247886000468594E-002 Born 2 3.484152767709465E-005 Born 3 3.216513966684433E-008 Born 4 1.944123967459927E-011 end RHOVAL call RHOVAL, iatom: 8 Born 0 2.251371187291942E-002 Born 1 2.247886000468594E-002 Born 2 3.484152767709465E-005 Born 3 3.216513966684433E-008 Born 4 1.944123967459927E-011 end RHOVAL call RHOVAL, iatom: 9 Born 0 2.251371187291942E-002 Born 1 2.247886000468594E-002 Born 2 3.484152767709465E-005 Born 3 3.216513966684433E-008 Born 4 1.944123967459927E-011 end RHOVAL call RHOVAL, iatom: 10 Born 0 2.251371187291942E-002 Born 1 2.247886000468594E-002 Born 2 3.484152767709465E-005 Born 3 3.216513966684433E-008 Born 4 1.944123967459927E-011 end RHOVAL call RHOVAL, iatom: 11 Born 0 2.251371187291942E-002 Born 1 2.247886000468594E-002 Born 2 3.484152767709465E-005 Born 3 3.216513966684433E-008 Born 4 1.944123967459927E-011 end RHOVAL call RHOVAL, iatom: 12 Born 0 2.251371187291942E-002 Born 1 2.247886000468594E-002 Born 2 3.484152767709465E-005 Born 3 3.216513966684433E-008 Born 4 1.944123967459927E-011 end RHOVAL call RHOVAL, iatom: 13 Born 0 2.251371187291942E-002 Born 1 2.247886000468594E-002 Born 2 3.484152767709465E-005 Born 3 3.216513966684433E-008 Born 4 1.944123967459927E-011 end RHOVAL [energyloop] Energy ie= 10 call CALCTMAT Born 0 23.2810814660534 Born 1 2.252449433103254E-002 Born 2 3.509584720187722E-005 Born 3 3.251660555001375E-008 Born 4 1.968266810923408E-011 call CALCTMAT call CALCTMAT Born 0 2.255959912977733E-002 Born 1 2.252449433103254E-002 Born 2 3.509584720187722E-005 Born 3 3.251660555001375E-008 Born 4 1.968266810923408E-011 call CALCTMAT call CALCTMAT Born 0 2.255959912977733E-002 Born 1 2.252449433103254E-002 Born 2 3.509584720187722E-005 Born 3 3.251660555001375E-008 Born 4 1.968266810923408E-011 call CALCTMAT call CALCTMAT Born 0 2.255959912977733E-002 Born 1 2.252449433103254E-002 Born 2 3.509584720187722E-005 Born 3 3.251660555001375E-008 Born 4 1.968266810923408E-011 call CALCTMAT call CALCTMAT Born 0 2.255959912977733E-002 Born 1 2.252449433103254E-002 Born 2 3.509584720187722E-005 Born 3 3.251660555001375E-008 Born 4 1.968266810923408E-011 call CALCTMAT call CALCTMAT Born 0 2.255959912977733E-002 Born 1 2.252449433103254E-002 Born 2 3.509584720187722E-005 Born 3 3.251660555001375E-008 Born 4 1.968266810923408E-011 call CALCTMAT call CALCTMAT Born 0 2.255959912977733E-002 Born 1 2.252449433103254E-002 Born 2 3.509584720187722E-005 Born 3 3.251660555001375E-008 Born 4 1.968266810923408E-011 call CALCTMAT call CALCTMAT Born 0 2.255959912977733E-002 Born 1 2.252449433103254E-002 Born 2 3.509584720187722E-005 Born 3 3.251660555001375E-008 Born 4 1.968266810923408E-011 call CALCTMAT call CALCTMAT Born 0 2.255959912977733E-002 Born 1 2.252449433103254E-002 Born 2 3.509584720187722E-005 Born 3 3.251660555001375E-008 Born 4 1.968266810923408E-011 call CALCTMAT call CALCTMAT Born 0 2.255959912977733E-002 Born 1 2.252449433103254E-002 Born 2 3.509584720187722E-005 Born 3 3.251660555001375E-008 Born 4 1.968266810923408E-011 call CALCTMAT call CALCTMAT Born 0 2.255959912977733E-002 Born 1 2.252449433103254E-002 Born 2 3.509584720187722E-005 Born 3 3.251660555001375E-008 Born 4 1.968266810923408E-011 call CALCTMAT call CALCTMAT Born 0 2.255959912977733E-002 Born 1 2.252449433103254E-002 Born 2 3.509584720187722E-005 Born 3 3.251660555001375E-008 Born 4 1.968266810923408E-011 call CALCTMAT call CALCTMAT Born 0 2.255959912977733E-002 Born 1 2.252449433103254E-002 Born 2 3.509584720187722E-005 Born 3 3.251660555001375E-008 Born 4 1.968266810923408E-011 call CALCTMAT call gdyson end call gdyson call RHOVAL, iatom: 1 Born 0 1071.61306499676 Born 1 2.252449433103254E-002 Born 2 3.509584720187722E-005 Born 3 3.251660555001375E-008 Born 4 1.968266810923408E-011 end RHOVAL call RHOVAL, iatom: 2 Born 0 2.255959912977733E-002 Born 1 2.252449433103254E-002 Born 2 3.509584720187722E-005 Born 3 3.251660555001375E-008 Born 4 1.968266810923408E-011 end RHOVAL call RHOVAL, iatom: 3 Born 0 2.255959912977733E-002 Born 1 2.252449433103254E-002 Born 2 3.509584720187722E-005 Born 3 3.251660555001375E-008 Born 4 1.968266810923408E-011 end RHOVAL call RHOVAL, iatom: 4 Born 0 2.255959912977733E-002 Born 1 2.252449433103254E-002 Born 2 3.509584720187722E-005 Born 3 3.251660555001375E-008 Born 4 1.968266810923408E-011 end RHOVAL call RHOVAL, iatom: 5 Born 0 2.255959912977733E-002 Born 1 2.252449433103254E-002 Born 2 3.509584720187722E-005 Born 3 3.251660555001375E-008 Born 4 1.968266810923408E-011 end RHOVAL call RHOVAL, iatom: 6 Born 0 2.255959912977733E-002 Born 1 2.252449433103254E-002 Born 2 3.509584720187722E-005 Born 3 3.251660555001375E-008 Born 4 1.968266810923408E-011 end RHOVAL call RHOVAL, iatom: 7 Born 0 2.255959912977733E-002 Born 1 2.252449433103254E-002 Born 2 3.509584720187722E-005 Born 3 3.251660555001375E-008 Born 4 1.968266810923408E-011 end RHOVAL call RHOVAL, iatom: 8 Born 0 2.255959912977733E-002 Born 1 2.252449433103254E-002 Born 2 3.509584720187722E-005 Born 3 3.251660555001375E-008 Born 4 1.968266810923408E-011 end RHOVAL call RHOVAL, iatom: 9 Born 0 2.255959912977733E-002 Born 1 2.252449433103254E-002 Born 2 3.509584720187722E-005 Born 3 3.251660555001375E-008 Born 4 1.968266810923408E-011 end RHOVAL call RHOVAL, iatom: 10 Born 0 2.255959912977733E-002 Born 1 2.252449433103254E-002 Born 2 3.509584720187722E-005 Born 3 3.251660555001375E-008 Born 4 1.968266810923408E-011 end RHOVAL call RHOVAL, iatom: 11 Born 0 2.255959912977733E-002 Born 1 2.252449433103254E-002 Born 2 3.509584720187722E-005 Born 3 3.251660555001375E-008 Born 4 1.968266810923408E-011 end RHOVAL call RHOVAL, iatom: 12 Born 0 2.255959912977733E-002 Born 1 2.252449433103254E-002 Born 2 3.509584720187722E-005 Born 3 3.251660555001375E-008 Born 4 1.968266810923408E-011 end RHOVAL call RHOVAL, iatom: 13 Born 0 2.255959912977733E-002 Born 1 2.252449433103254E-002 Born 2 3.509584720187722E-005 Born 3 3.251660555001375E-008 Born 4 1.968266810923408E-011 end RHOVAL [energyloop] Energy ie= 11 call CALCTMAT Born 0 25.6706380359567 Born 1 2.259593040237670E-002 Born 2 3.542256658855474E-005 Born 3 3.295606465872890E-008 Born 4 2.001458896097252E-011 call CALCTMAT call CALCTMAT Born 0 2.263136018845088E-002 Born 1 2.259593040237670E-002 Born 2 3.542256658855474E-005 Born 3 3.295606465872890E-008 Born 4 2.001458896097252E-011 call CALCTMAT call CALCTMAT Born 0 2.263136018845088E-002 Born 1 2.259593040237670E-002 Born 2 3.542256658855474E-005 Born 3 3.295606465872890E-008 Born 4 2.001458896097252E-011 call CALCTMAT call CALCTMAT Born 0 2.263136018845088E-002 Born 1 2.259593040237670E-002 Born 2 3.542256658855474E-005 Born 3 3.295606465872890E-008 Born 4 2.001458896097252E-011 call CALCTMAT call CALCTMAT Born 0 2.263136018845088E-002 Born 1 2.259593040237670E-002 Born 2 3.542256658855474E-005 Born 3 3.295606465872890E-008 Born 4 2.001458896097252E-011 call CALCTMAT call CALCTMAT Born 0 2.263136018845088E-002 Born 1 2.259593040237670E-002 Born 2 3.542256658855474E-005 Born 3 3.295606465872890E-008 Born 4 2.001458896097252E-011 call CALCTMAT call CALCTMAT Born 0 2.263136018845088E-002 Born 1 2.259593040237670E-002 Born 2 3.542256658855474E-005 Born 3 3.295606465872890E-008 Born 4 2.001458896097252E-011 call CALCTMAT call CALCTMAT Born 0 2.263136018845088E-002 Born 1 2.259593040237670E-002 Born 2 3.542256658855474E-005 Born 3 3.295606465872890E-008 Born 4 2.001458896097252E-011 call CALCTMAT call CALCTMAT Born 0 2.263136018845088E-002 Born 1 2.259593040237670E-002 Born 2 3.542256658855474E-005 Born 3 3.295606465872890E-008 Born 4 2.001458896097252E-011 call CALCTMAT call CALCTMAT Born 0 2.263136018845088E-002 Born 1 2.259593040237670E-002 Born 2 3.542256658855474E-005 Born 3 3.295606465872890E-008 Born 4 2.001458896097252E-011 call CALCTMAT call CALCTMAT Born 0 2.263136018845088E-002 Born 1 2.259593040237670E-002 Born 2 3.542256658855474E-005 Born 3 3.295606465872890E-008 Born 4 2.001458896097252E-011 call CALCTMAT call CALCTMAT Born 0 2.263136018845088E-002 Born 1 2.259593040237670E-002 Born 2 3.542256658855474E-005 Born 3 3.295606465872890E-008 Born 4 2.001458896097252E-011 call CALCTMAT call CALCTMAT Born 0 2.263136018845088E-002 Born 1 2.259593040237670E-002 Born 2 3.542256658855474E-005 Born 3 3.295606465872890E-008 Born 4 2.001458896097252E-011 call CALCTMAT call gdyson end call gdyson call RHOVAL, iatom: 1 Born 0 1045.35455008688 Born 1 2.259593040237670E-002 Born 2 3.542256658855474E-005 Born 3 3.295606465872890E-008 Born 4 2.001458896097252E-011 end RHOVAL call RHOVAL, iatom: 2 Born 0 2.263136018845088E-002 Born 1 2.259593040237670E-002 Born 2 3.542256658855474E-005 Born 3 3.295606465872890E-008 Born 4 2.001458896097252E-011 end RHOVAL call RHOVAL, iatom: 3 Born 0 2.263136018845088E-002 Born 1 2.259593040237670E-002 Born 2 3.542256658855474E-005 Born 3 3.295606465872890E-008 Born 4 2.001458896097252E-011 end RHOVAL call RHOVAL, iatom: 4 Born 0 2.263136018845088E-002 Born 1 2.259593040237670E-002 Born 2 3.542256658855474E-005 Born 3 3.295606465872890E-008 Born 4 2.001458896097252E-011 end RHOVAL call RHOVAL, iatom: 5 Born 0 2.263136018845088E-002 Born 1 2.259593040237670E-002 Born 2 3.542256658855474E-005 Born 3 3.295606465872890E-008 Born 4 2.001458896097252E-011 end RHOVAL call RHOVAL, iatom: 6 Born 0 2.263136018845088E-002 Born 1 2.259593040237670E-002 Born 2 3.542256658855474E-005 Born 3 3.295606465872890E-008 Born 4 2.001458896097252E-011 end RHOVAL call RHOVAL, iatom: 7 Born 0 2.263136018845088E-002 Born 1 2.259593040237670E-002 Born 2 3.542256658855474E-005 Born 3 3.295606465872890E-008 Born 4 2.001458896097252E-011 end RHOVAL call RHOVAL, iatom: 8 Born 0 2.263136018845088E-002 Born 1 2.259593040237670E-002 Born 2 3.542256658855474E-005 Born 3 3.295606465872890E-008 Born 4 2.001458896097252E-011 end RHOVAL call RHOVAL, iatom: 9 Born 0 2.263136018845088E-002 Born 1 2.259593040237670E-002 Born 2 3.542256658855474E-005 Born 3 3.295606465872890E-008 Born 4 2.001458896097252E-011 end RHOVAL call RHOVAL, iatom: 10 Born 0 2.263136018845088E-002 Born 1 2.259593040237670E-002 Born 2 3.542256658855474E-005 Born 3 3.295606465872890E-008 Born 4 2.001458896097252E-011 end RHOVAL call RHOVAL, iatom: 11 Born 0 2.263136018845088E-002 Born 1 2.259593040237670E-002 Born 2 3.542256658855474E-005 Born 3 3.295606465872890E-008 Born 4 2.001458896097252E-011 end RHOVAL call RHOVAL, iatom: 12 Born 0 2.263136018845088E-002 Born 1 2.259593040237670E-002 Born 2 3.542256658855474E-005 Born 3 3.295606465872890E-008 Born 4 2.001458896097252E-011 end RHOVAL call RHOVAL, iatom: 13 Born 0 2.263136018845088E-002 Born 1 2.259593040237670E-002 Born 2 3.542256658855474E-005 Born 3 3.295606465872890E-008 Born 4 2.001458896097252E-011 end RHOVAL [energyloop] Energy ie= 12 call CALCTMAT Born 0 27.5718019856439 Born 1 2.270163141447187E-002 Born 2 3.583677450356035E-005 Born 3 3.349900139917942E-008 Born 4 2.039260718690586E-011 call CALCTMAT call CALCTMAT Born 0 2.273747326403518E-002 Born 1 2.270163141447187E-002 Born 2 3.583677450356035E-005 Born 3 3.349900139917942E-008 Born 4 2.039260718690586E-011 call CALCTMAT call CALCTMAT Born 0 2.273747326403518E-002 Born 1 2.270163141447187E-002 Born 2 3.583677450356035E-005 Born 3 3.349900139917942E-008 Born 4 2.039260718690586E-011 call CALCTMAT call CALCTMAT Born 0 2.273747326403518E-002 Born 1 2.270163141447187E-002 Born 2 3.583677450356035E-005 Born 3 3.349900139917942E-008 Born 4 2.039260718690586E-011 call CALCTMAT call CALCTMAT Born 0 2.273747326403518E-002 Born 1 2.270163141447187E-002 Born 2 3.583677450356035E-005 Born 3 3.349900139917942E-008 Born 4 2.039260718690586E-011 call CALCTMAT call CALCTMAT Born 0 2.273747326403518E-002 Born 1 2.270163141447187E-002 Born 2 3.583677450356035E-005 Born 3 3.349900139917942E-008 Born 4 2.039260718690586E-011 call CALCTMAT call CALCTMAT Born 0 2.273747326403518E-002 Born 1 2.270163141447187E-002 Born 2 3.583677450356035E-005 Born 3 3.349900139917942E-008 Born 4 2.039260718690586E-011 call CALCTMAT call CALCTMAT Born 0 2.273747326403518E-002 Born 1 2.270163141447187E-002 Born 2 3.583677450356035E-005 Born 3 3.349900139917942E-008 Born 4 2.039260718690586E-011 call CALCTMAT call CALCTMAT Born 0 2.273747326403518E-002 Born 1 2.270163141447187E-002 Born 2 3.583677450356035E-005 Born 3 3.349900139917942E-008 Born 4 2.039260718690586E-011 call CALCTMAT call CALCTMAT Born 0 2.273747326403518E-002 Born 1 2.270163141447187E-002 Born 2 3.583677450356035E-005 Born 3 3.349900139917942E-008 Born 4 2.039260718690586E-011 call CALCTMAT call CALCTMAT Born 0 2.273747326403518E-002 Born 1 2.270163141447187E-002 Born 2 3.583677450356035E-005 Born 3 3.349900139917942E-008 Born 4 2.039260718690586E-011 call CALCTMAT call CALCTMAT Born 0 2.273747326403518E-002 Born 1 2.270163141447187E-002 Born 2 3.583677450356035E-005 Born 3 3.349900139917942E-008 Born 4 2.039260718690586E-011 call CALCTMAT call CALCTMAT Born 0 2.273747326403518E-002 Born 1 2.270163141447187E-002 Born 2 3.583677450356035E-005 Born 3 3.349900139917942E-008 Born 4 2.039260718690586E-011 call CALCTMAT call gdyson end call gdyson call RHOVAL, iatom: 1 Born 0 1017.33848203761 Born 1 2.270163141447187E-002 Born 2 3.583677450356035E-005 Born 3 3.349900139917942E-008 Born 4 2.039260718690586E-011 end RHOVAL call RHOVAL, iatom: 2 Born 0 2.273747326403518E-002 Born 1 2.270163141447187E-002 Born 2 3.583677450356035E-005 Born 3 3.349900139917942E-008 Born 4 2.039260718690586E-011 end RHOVAL call RHOVAL, iatom: 3 Born 0 2.273747326403518E-002 Born 1 2.270163141447187E-002 Born 2 3.583677450356035E-005 Born 3 3.349900139917942E-008 Born 4 2.039260718690586E-011 end RHOVAL call RHOVAL, iatom: 4 Born 0 2.273747326403518E-002 Born 1 2.270163141447187E-002 Born 2 3.583677450356035E-005 Born 3 3.349900139917942E-008 Born 4 2.039260718690586E-011 end RHOVAL call RHOVAL, iatom: 5 Born 0 2.273747326403518E-002 Born 1 2.270163141447187E-002 Born 2 3.583677450356035E-005 Born 3 3.349900139917942E-008 Born 4 2.039260718690586E-011 end RHOVAL call RHOVAL, iatom: 6 Born 0 2.273747326403518E-002 Born 1 2.270163141447187E-002 Born 2 3.583677450356035E-005 Born 3 3.349900139917942E-008 Born 4 2.039260718690586E-011 end RHOVAL call RHOVAL, iatom: 7 Born 0 2.273747326403518E-002 Born 1 2.270163141447187E-002 Born 2 3.583677450356035E-005 Born 3 3.349900139917942E-008 Born 4 2.039260718690586E-011 end RHOVAL call RHOVAL, iatom: 8 Born 0 2.273747326403518E-002 Born 1 2.270163141447187E-002 Born 2 3.583677450356035E-005 Born 3 3.349900139917942E-008 Born 4 2.039260718690586E-011 end RHOVAL call RHOVAL, iatom: 9 Born 0 2.273747326403518E-002 Born 1 2.270163141447187E-002 Born 2 3.583677450356035E-005 Born 3 3.349900139917942E-008 Born 4 2.039260718690586E-011 end RHOVAL call RHOVAL, iatom: 10 Born 0 2.273747326403518E-002 Born 1 2.270163141447187E-002 Born 2 3.583677450356035E-005 Born 3 3.349900139917942E-008 Born 4 2.039260718690586E-011 end RHOVAL call RHOVAL, iatom: 11 Born 0 2.273747326403518E-002 Born 1 2.270163141447187E-002 Born 2 3.583677450356035E-005 Born 3 3.349900139917942E-008 Born 4 2.039260718690586E-011 end RHOVAL call RHOVAL, iatom: 12 Born 0 2.273747326403518E-002 Born 1 2.270163141447187E-002 Born 2 3.583677450356035E-005 Born 3 3.349900139917942E-008 Born 4 2.039260718690586E-011 end RHOVAL call RHOVAL, iatom: 13 Born 0 2.273747326403518E-002 Born 1 2.270163141447187E-002 Born 2 3.583677450356035E-005 Born 3 3.349900139917942E-008 Born 4 2.039260718690586E-011 end RHOVAL [energyloop] Energy ie= 13 call CALCTMAT Born 0 28.9828926205535 Born 1 2.285139899122647E-002 Born 2 3.635634692021026E-005 Born 3 3.416385335816417E-008 Born 4 2.088435908726201E-011 call CALCTMAT call CALCTMAT Born 0 2.288775776479682E-002 Born 1 2.285139899122647E-002 Born 2 3.635634692021026E-005 Born 3 3.416385335816417E-008 Born 4 2.088435908726201E-011 call CALCTMAT call CALCTMAT Born 0 2.288775776479682E-002 Born 1 2.285139899122647E-002 Born 2 3.635634692021026E-005 Born 3 3.416385335816417E-008 Born 4 2.088435908726201E-011 call CALCTMAT call CALCTMAT Born 0 2.288775776479682E-002 Born 1 2.285139899122647E-002 Born 2 3.635634692021026E-005 Born 3 3.416385335816417E-008 Born 4 2.088435908726201E-011 call CALCTMAT call CALCTMAT Born 0 2.288775776479682E-002 Born 1 2.285139899122647E-002 Born 2 3.635634692021026E-005 Born 3 3.416385335816417E-008 Born 4 2.088435908726201E-011 call CALCTMAT call CALCTMAT Born 0 2.288775776479682E-002 Born 1 2.285139899122647E-002 Born 2 3.635634692021026E-005 Born 3 3.416385335816417E-008 Born 4 2.088435908726201E-011 call CALCTMAT call CALCTMAT Born 0 2.288775776479682E-002 Born 1 2.285139899122647E-002 Born 2 3.635634692021026E-005 Born 3 3.416385335816417E-008 Born 4 2.088435908726201E-011 call CALCTMAT call CALCTMAT Born 0 2.288775776479682E-002 Born 1 2.285139899122647E-002 Born 2 3.635634692021026E-005 Born 3 3.416385335816417E-008 Born 4 2.088435908726201E-011 call CALCTMAT call CALCTMAT Born 0 2.288775776479682E-002 Born 1 2.285139899122647E-002 Born 2 3.635634692021026E-005 Born 3 3.416385335816417E-008 Born 4 2.088435908726201E-011 call CALCTMAT call CALCTMAT Born 0 2.288775776479682E-002 Born 1 2.285139899122647E-002 Born 2 3.635634692021026E-005 Born 3 3.416385335816417E-008 Born 4 2.088435908726201E-011 call CALCTMAT call CALCTMAT Born 0 2.288775776479682E-002 Born 1 2.285139899122647E-002 Born 2 3.635634692021026E-005 Born 3 3.416385335816417E-008 Born 4 2.088435908726201E-011 call CALCTMAT call CALCTMAT Born 0 2.288775776479682E-002 Born 1 2.285139899122647E-002 Born 2 3.635634692021026E-005 Born 3 3.416385335816417E-008 Born 4 2.088435908726201E-011 call CALCTMAT call CALCTMAT Born 0 2.288775776479682E-002 Born 1 2.285139899122647E-002 Born 2 3.635634692021026E-005 Born 3 3.416385335816417E-008 Born 4 2.088435908726201E-011 call CALCTMAT call gdyson end call gdyson call RHOVAL, iatom: 1 Born 0 988.150767974803 Born 1 2.285139899122647E-002 Born 2 3.635634692021026E-005 Born 3 3.416385335816417E-008 Born 4 2.088435908726201E-011 end RHOVAL call RHOVAL, iatom: 2 Born 0 2.288775776479682E-002 Born 1 2.285139899122647E-002 Born 2 3.635634692021026E-005 Born 3 3.416385335816417E-008 Born 4 2.088435908726201E-011 end RHOVAL call RHOVAL, iatom: 3 Born 0 2.288775776479682E-002 Born 1 2.285139899122647E-002 Born 2 3.635634692021026E-005 Born 3 3.416385335816417E-008 Born 4 2.088435908726201E-011 end RHOVAL call RHOVAL, iatom: 4 Born 0 2.288775776479682E-002 Born 1 2.285139899122647E-002 Born 2 3.635634692021026E-005 Born 3 3.416385335816417E-008 Born 4 2.088435908726201E-011 end RHOVAL call RHOVAL, iatom: 5 Born 0 2.288775776479682E-002 Born 1 2.285139899122647E-002 Born 2 3.635634692021026E-005 Born 3 3.416385335816417E-008 Born 4 2.088435908726201E-011 end RHOVAL call RHOVAL, iatom: 6 Born 0 2.288775776479682E-002 Born 1 2.285139899122647E-002 Born 2 3.635634692021026E-005 Born 3 3.416385335816417E-008 Born 4 2.088435908726201E-011 end RHOVAL call RHOVAL, iatom: 7 Born 0 2.288775776479682E-002 Born 1 2.285139899122647E-002 Born 2 3.635634692021026E-005 Born 3 3.416385335816417E-008 Born 4 2.088435908726201E-011 end RHOVAL call RHOVAL, iatom: 8 Born 0 2.288775776479682E-002 Born 1 2.285139899122647E-002 Born 2 3.635634692021026E-005 Born 3 3.416385335816417E-008 Born 4 2.088435908726201E-011 end RHOVAL call RHOVAL, iatom: 9 Born 0 2.288775776479682E-002 Born 1 2.285139899122647E-002 Born 2 3.635634692021026E-005 Born 3 3.416385335816417E-008 Born 4 2.088435908726201E-011 end RHOVAL call RHOVAL, iatom: 10 Born 0 2.288775776479682E-002 Born 1 2.285139899122647E-002 Born 2 3.635634692021026E-005 Born 3 3.416385335816417E-008 Born 4 2.088435908726201E-011 end RHOVAL call RHOVAL, iatom: 11 Born 0 2.288775776479682E-002 Born 1 2.285139899122647E-002 Born 2 3.635634692021026E-005 Born 3 3.416385335816417E-008 Born 4 2.088435908726201E-011 end RHOVAL call RHOVAL, iatom: 12 Born 0 2.288775776479682E-002 Born 1 2.285139899122647E-002 Born 2 3.635634692021026E-005 Born 3 3.416385335816417E-008 Born 4 2.088435908726201E-011 end RHOVAL call RHOVAL, iatom: 13 Born 0 2.288775776479682E-002 Born 1 2.285139899122647E-002 Born 2 3.635634692021026E-005 Born 3 3.416385335816417E-008 Born 4 2.088435908726201E-011 end RHOVAL [energyloop] Energy ie= 14 call CALCTMAT Born 0 29.9240717573365 Born 1 2.305640653847143E-002 Born 2 3.700217480736240E-005 Born 3 3.497261990815848E-008 Born 4 2.144945456724861E-011 call CALCTMAT call CALCTMAT Born 0 2.309340786734387E-002 Born 1 2.305640653847143E-002 Born 2 3.700217480736240E-005 Born 3 3.497261990815848E-008 Born 4 2.144945456724861E-011 call CALCTMAT call CALCTMAT Born 0 2.309340786734387E-002 Born 1 2.305640653847143E-002 Born 2 3.700217480736240E-005 Born 3 3.497261990815848E-008 Born 4 2.144945456724861E-011 call CALCTMAT call CALCTMAT Born 0 2.309340786734387E-002 Born 1 2.305640653847143E-002 Born 2 3.700217480736240E-005 Born 3 3.497261990815848E-008 Born 4 2.144945456724861E-011 call CALCTMAT call CALCTMAT Born 0 2.309340786734387E-002 Born 1 2.305640653847143E-002 Born 2 3.700217480736240E-005 Born 3 3.497261990815848E-008 Born 4 2.144945456724861E-011 call CALCTMAT call CALCTMAT Born 0 2.309340786734387E-002 Born 1 2.305640653847143E-002 Born 2 3.700217480736240E-005 Born 3 3.497261990815848E-008 Born 4 2.144945456724861E-011 call CALCTMAT call CALCTMAT Born 0 2.309340786734387E-002 Born 1 2.305640653847143E-002 Born 2 3.700217480736240E-005 Born 3 3.497261990815848E-008 Born 4 2.144945456724861E-011 call CALCTMAT call CALCTMAT Born 0 2.309340786734387E-002 Born 1 2.305640653847143E-002 Born 2 3.700217480736240E-005 Born 3 3.497261990815848E-008 Born 4 2.144945456724861E-011 call CALCTMAT call CALCTMAT Born 0 2.309340786734387E-002 Born 1 2.305640653847143E-002 Born 2 3.700217480736240E-005 Born 3 3.497261990815848E-008 Born 4 2.144945456724861E-011 call CALCTMAT call CALCTMAT Born 0 2.309340786734387E-002 Born 1 2.305640653847143E-002 Born 2 3.700217480736240E-005 Born 3 3.497261990815848E-008 Born 4 2.144945456724861E-011 call CALCTMAT call CALCTMAT Born 0 2.309340786734387E-002 Born 1 2.305640653847143E-002 Born 2 3.700217480736240E-005 Born 3 3.497261990815848E-008 Born 4 2.144945456724861E-011 call CALCTMAT call CALCTMAT Born 0 2.309340786734387E-002 Born 1 2.305640653847143E-002 Born 2 3.700217480736240E-005 Born 3 3.497261990815848E-008 Born 4 2.144945456724861E-011 call CALCTMAT call CALCTMAT Born 0 2.309340786734387E-002 Born 1 2.305640653847143E-002 Born 2 3.700217480736240E-005 Born 3 3.497261990815848E-008 Born 4 2.144945456724861E-011 call CALCTMAT call gdyson end call gdyson call RHOVAL, iatom: 1 Born 0 958.376598451187 Born 1 2.305640653847143E-002 Born 2 3.700217480736240E-005 Born 3 3.497261990815848E-008 Born 4 2.144945456724861E-011 end RHOVAL call RHOVAL, iatom: 2 Born 0 2.309340786734387E-002 Born 1 2.305640653847143E-002 Born 2 3.700217480736240E-005 Born 3 3.497261990815848E-008 Born 4 2.144945456724861E-011 end RHOVAL call RHOVAL, iatom: 3 Born 0 2.309340786734387E-002 Born 1 2.305640653847143E-002 Born 2 3.700217480736240E-005 Born 3 3.497261990815848E-008 Born 4 2.144945456724861E-011 end RHOVAL call RHOVAL, iatom: 4 Born 0 2.309340786734387E-002 Born 1 2.305640653847143E-002 Born 2 3.700217480736240E-005 Born 3 3.497261990815848E-008 Born 4 2.144945456724861E-011 end RHOVAL call RHOVAL, iatom: 5 Born 0 2.309340786734387E-002 Born 1 2.305640653847143E-002 Born 2 3.700217480736240E-005 Born 3 3.497261990815848E-008 Born 4 2.144945456724861E-011 end RHOVAL call RHOVAL, iatom: 6 Born 0 2.309340786734387E-002 Born 1 2.305640653847143E-002 Born 2 3.700217480736240E-005 Born 3 3.497261990815848E-008 Born 4 2.144945456724861E-011 end RHOVAL call RHOVAL, iatom: 7 Born 0 2.309340786734387E-002 Born 1 2.305640653847143E-002 Born 2 3.700217480736240E-005 Born 3 3.497261990815848E-008 Born 4 2.144945456724861E-011 end RHOVAL call RHOVAL, iatom: 8 Born 0 2.309340786734387E-002 Born 1 2.305640653847143E-002 Born 2 3.700217480736240E-005 Born 3 3.497261990815848E-008 Born 4 2.144945456724861E-011 end RHOVAL call RHOVAL, iatom: 9 Born 0 2.309340786734387E-002 Born 1 2.305640653847143E-002 Born 2 3.700217480736240E-005 Born 3 3.497261990815848E-008 Born 4 2.144945456724861E-011 end RHOVAL call RHOVAL, iatom: 10 Born 0 2.309340786734387E-002 Born 1 2.305640653847143E-002 Born 2 3.700217480736240E-005 Born 3 3.497261990815848E-008 Born 4 2.144945456724861E-011 end RHOVAL call RHOVAL, iatom: 11 Born 0 2.309340786734387E-002 Born 1 2.305640653847143E-002 Born 2 3.700217480736240E-005 Born 3 3.497261990815848E-008 Born 4 2.144945456724861E-011 end RHOVAL call RHOVAL, iatom: 12 Born 0 2.309340786734387E-002 Born 1 2.305640653847143E-002 Born 2 3.700217480736240E-005 Born 3 3.497261990815848E-008 Born 4 2.144945456724861E-011 end RHOVAL call RHOVAL, iatom: 13 Born 0 2.309340786734387E-002 Born 1 2.305640653847143E-002 Born 2 3.700217480736240E-005 Born 3 3.497261990815848E-008 Born 4 2.144945456724861E-011 end RHOVAL [energyloop] Energy ie= 15 call CALCTMAT Born 0 30.4402535153551 Born 1 2.332915824547561E-002 Born 2 3.779829043846856E-005 Born 3 3.595077576914698E-008 Born 4 2.215319894237272E-011 call CALCTMAT call CALCTMAT Born 0 2.336695163619678E-002 Born 1 2.332915824547561E-002 Born 2 3.779829043846856E-005 Born 3 3.595077576914698E-008 Born 4 2.215319894237272E-011 call CALCTMAT call CALCTMAT Born 0 2.336695163619678E-002 Born 1 2.332915824547561E-002 Born 2 3.779829043846856E-005 Born 3 3.595077576914698E-008 Born 4 2.215319894237272E-011 call CALCTMAT call CALCTMAT Born 0 2.336695163619678E-002 Born 1 2.332915824547561E-002 Born 2 3.779829043846856E-005 Born 3 3.595077576914698E-008 Born 4 2.215319894237272E-011 call CALCTMAT call CALCTMAT Born 0 2.336695163619678E-002 Born 1 2.332915824547561E-002 Born 2 3.779829043846856E-005 Born 3 3.595077576914698E-008 Born 4 2.215319894237272E-011 call CALCTMAT call CALCTMAT Born 0 2.336695163619678E-002 Born 1 2.332915824547561E-002 Born 2 3.779829043846856E-005 Born 3 3.595077576914698E-008 Born 4 2.215319894237272E-011 call CALCTMAT call CALCTMAT Born 0 2.336695163619678E-002 Born 1 2.332915824547561E-002 Born 2 3.779829043846856E-005 Born 3 3.595077576914698E-008 Born 4 2.215319894237272E-011 call CALCTMAT call CALCTMAT Born 0 2.336695163619678E-002 Born 1 2.332915824547561E-002 Born 2 3.779829043846856E-005 Born 3 3.595077576914698E-008 Born 4 2.215319894237272E-011 call CALCTMAT call CALCTMAT Born 0 2.336695163619678E-002 Born 1 2.332915824547561E-002 Born 2 3.779829043846856E-005 Born 3 3.595077576914698E-008 Born 4 2.215319894237272E-011 call CALCTMAT call CALCTMAT Born 0 2.336695163619678E-002 Born 1 2.332915824547561E-002 Born 2 3.779829043846856E-005 Born 3 3.595077576914698E-008 Born 4 2.215319894237272E-011 call CALCTMAT call CALCTMAT Born 0 2.336695163619678E-002 Born 1 2.332915824547561E-002 Born 2 3.779829043846856E-005 Born 3 3.595077576914698E-008 Born 4 2.215319894237272E-011 call CALCTMAT call CALCTMAT Born 0 2.336695163619678E-002 Born 1 2.332915824547561E-002 Born 2 3.779829043846856E-005 Born 3 3.595077576914698E-008 Born 4 2.215319894237272E-011 call CALCTMAT call CALCTMAT Born 0 2.336695163619678E-002 Born 1 2.332915824547561E-002 Born 2 3.779829043846856E-005 Born 3 3.595077576914698E-008 Born 4 2.215319894237272E-011 call CALCTMAT call gdyson end call gdyson call RHOVAL, iatom: 1 Born 0 928.580911178711 Born 1 2.332915824547561E-002 Born 2 3.779829043846856E-005 Born 3 3.595077576914698E-008 Born 4 2.215319894237272E-011 end RHOVAL call RHOVAL, iatom: 2 Born 0 2.336695163619678E-002 Born 1 2.332915824547561E-002 Born 2 3.779829043846856E-005 Born 3 3.595077576914698E-008 Born 4 2.215319894237272E-011 end RHOVAL call RHOVAL, iatom: 3 Born 0 2.336695163619678E-002 Born 1 2.332915824547561E-002 Born 2 3.779829043846856E-005 Born 3 3.595077576914698E-008 Born 4 2.215319894237272E-011 end RHOVAL call RHOVAL, iatom: 4 Born 0 2.336695163619678E-002 Born 1 2.332915824547561E-002 Born 2 3.779829043846856E-005 Born 3 3.595077576914698E-008 Born 4 2.215319894237272E-011 end RHOVAL call RHOVAL, iatom: 5 Born 0 2.336695163619678E-002 Born 1 2.332915824547561E-002 Born 2 3.779829043846856E-005 Born 3 3.595077576914698E-008 Born 4 2.215319894237272E-011 end RHOVAL call RHOVAL, iatom: 6 Born 0 2.336695163619678E-002 Born 1 2.332915824547561E-002 Born 2 3.779829043846856E-005 Born 3 3.595077576914698E-008 Born 4 2.215319894237272E-011 end RHOVAL call RHOVAL, iatom: 7 Born 0 2.336695163619678E-002 Born 1 2.332915824547561E-002 Born 2 3.779829043846856E-005 Born 3 3.595077576914698E-008 Born 4 2.215319894237272E-011 end RHOVAL call RHOVAL, iatom: 8 Born 0 2.336695163619678E-002 Born 1 2.332915824547561E-002 Born 2 3.779829043846856E-005 Born 3 3.595077576914698E-008 Born 4 2.215319894237272E-011 end RHOVAL call RHOVAL, iatom: 9 Born 0 2.336695163619678E-002 Born 1 2.332915824547561E-002 Born 2 3.779829043846856E-005 Born 3 3.595077576914698E-008 Born 4 2.215319894237272E-011 end RHOVAL call RHOVAL, iatom: 10 Born 0 2.336695163619678E-002 Born 1 2.332915824547561E-002 Born 2 3.779829043846856E-005 Born 3 3.595077576914698E-008 Born 4 2.215319894237272E-011 end RHOVAL call RHOVAL, iatom: 11 Born 0 2.336695163619678E-002 Born 1 2.332915824547561E-002 Born 2 3.779829043846856E-005 Born 3 3.595077576914698E-008 Born 4 2.215319894237272E-011 end RHOVAL call RHOVAL, iatom: 12 Born 0 2.336695163619678E-002 Born 1 2.332915824547561E-002 Born 2 3.779829043846856E-005 Born 3 3.595077576914698E-008 Born 4 2.215319894237272E-011 end RHOVAL call RHOVAL, iatom: 13 Born 0 2.336695163619678E-002 Born 1 2.332915824547561E-002 Born 2 3.779829043846856E-005 Born 3 3.595077576914698E-008 Born 4 2.215319894237272E-011 end RHOVAL [energyloop] Energy ie= 16 call CALCTMAT Born 0 30.6035676690932 Born 1 2.368327092857318E-002 Born 2 3.877171402237986E-005 Born 3 3.712759326269422E-008 Born 4 2.296189014107679E-011 call CALCTMAT call CALCTMAT Born 0 2.372203270471407E-002 Born 1 2.368327092857318E-002 Born 2 3.877171402237986E-005 Born 3 3.712759326269422E-008 Born 4 2.296189014107679E-011 call CALCTMAT call CALCTMAT Born 0 2.372203270471407E-002 Born 1 2.368327092857318E-002 Born 2 3.877171402237986E-005 Born 3 3.712759326269422E-008 Born 4 2.296189014107679E-011 call CALCTMAT call CALCTMAT Born 0 2.372203270471407E-002 Born 1 2.368327092857318E-002 Born 2 3.877171402237986E-005 Born 3 3.712759326269422E-008 Born 4 2.296189014107679E-011 call CALCTMAT call CALCTMAT Born 0 2.372203270471407E-002 Born 1 2.368327092857318E-002 Born 2 3.877171402237986E-005 Born 3 3.712759326269422E-008 Born 4 2.296189014107679E-011 call CALCTMAT call CALCTMAT Born 0 2.372203270471407E-002 Born 1 2.368327092857318E-002 Born 2 3.877171402237986E-005 Born 3 3.712759326269422E-008 Born 4 2.296189014107679E-011 call CALCTMAT call CALCTMAT Born 0 2.372203270471407E-002 Born 1 2.368327092857318E-002 Born 2 3.877171402237986E-005 Born 3 3.712759326269422E-008 Born 4 2.296189014107679E-011 call CALCTMAT call CALCTMAT Born 0 2.372203270471407E-002 Born 1 2.368327092857318E-002 Born 2 3.877171402237986E-005 Born 3 3.712759326269422E-008 Born 4 2.296189014107679E-011 call CALCTMAT call CALCTMAT Born 0 2.372203270471407E-002 Born 1 2.368327092857318E-002 Born 2 3.877171402237986E-005 Born 3 3.712759326269422E-008 Born 4 2.296189014107679E-011 call CALCTMAT call CALCTMAT Born 0 2.372203270471407E-002 Born 1 2.368327092857318E-002 Born 2 3.877171402237986E-005 Born 3 3.712759326269422E-008 Born 4 2.296189014107679E-011 call CALCTMAT call CALCTMAT Born 0 2.372203270471407E-002 Born 1 2.368327092857318E-002 Born 2 3.877171402237986E-005 Born 3 3.712759326269422E-008 Born 4 2.296189014107679E-011 call CALCTMAT call CALCTMAT Born 0 2.372203270471407E-002 Born 1 2.368327092857318E-002 Born 2 3.877171402237986E-005 Born 3 3.712759326269422E-008 Born 4 2.296189014107679E-011 call CALCTMAT call CALCTMAT Born 0 2.372203270471407E-002 Born 1 2.368327092857318E-002 Born 2 3.877171402237986E-005 Born 3 3.712759326269422E-008 Born 4 2.296189014107679E-011 call CALCTMAT call gdyson end call gdyson call RHOVAL, iatom: 1 Born 0 899.285849676012 Born 1 2.368327092857318E-002 Born 2 3.877171402237986E-005 Born 3 3.712759326269422E-008 Born 4 2.296189014107679E-011 end RHOVAL call RHOVAL, iatom: 2 Born 0 2.372203270471407E-002 Born 1 2.368327092857318E-002 Born 2 3.877171402237986E-005 Born 3 3.712759326269422E-008 Born 4 2.296189014107679E-011 end RHOVAL call RHOVAL, iatom: 3 Born 0 2.372203270471407E-002 Born 1 2.368327092857318E-002 Born 2 3.877171402237986E-005 Born 3 3.712759326269422E-008 Born 4 2.296189014107679E-011 end RHOVAL call RHOVAL, iatom: 4 Born 0 2.372203270471407E-002 Born 1 2.368327092857318E-002 Born 2 3.877171402237986E-005 Born 3 3.712759326269422E-008 Born 4 2.296189014107679E-011 end RHOVAL call RHOVAL, iatom: 5 Born 0 2.372203270471407E-002 Born 1 2.368327092857318E-002 Born 2 3.877171402237986E-005 Born 3 3.712759326269422E-008 Born 4 2.296189014107679E-011 end RHOVAL call RHOVAL, iatom: 6 Born 0 2.372203270471407E-002 Born 1 2.368327092857318E-002 Born 2 3.877171402237986E-005 Born 3 3.712759326269422E-008 Born 4 2.296189014107679E-011 end RHOVAL call RHOVAL, iatom: 7 Born 0 2.372203270471407E-002 Born 1 2.368327092857318E-002 Born 2 3.877171402237986E-005 Born 3 3.712759326269422E-008 Born 4 2.296189014107679E-011 end RHOVAL call RHOVAL, iatom: 8 Born 0 2.372203270471407E-002 Born 1 2.368327092857318E-002 Born 2 3.877171402237986E-005 Born 3 3.712759326269422E-008 Born 4 2.296189014107679E-011 end RHOVAL call RHOVAL, iatom: 9 Born 0 2.372203270471407E-002 Born 1 2.368327092857318E-002 Born 2 3.877171402237986E-005 Born 3 3.712759326269422E-008 Born 4 2.296189014107679E-011 end RHOVAL call RHOVAL, iatom: 10 Born 0 2.372203270471407E-002 Born 1 2.368327092857318E-002 Born 2 3.877171402237986E-005 Born 3 3.712759326269422E-008 Born 4 2.296189014107679E-011 end RHOVAL call RHOVAL, iatom: 11 Born 0 2.372203270471407E-002 Born 1 2.368327092857318E-002 Born 2 3.877171402237986E-005 Born 3 3.712759326269422E-008 Born 4 2.296189014107679E-011 end RHOVAL call RHOVAL, iatom: 12 Born 0 2.372203270471407E-002 Born 1 2.368327092857318E-002 Born 2 3.877171402237986E-005 Born 3 3.712759326269422E-008 Born 4 2.296189014107679E-011 end RHOVAL call RHOVAL, iatom: 13 Born 0 2.372203270471407E-002 Born 1 2.368327092857318E-002 Born 2 3.877171402237986E-005 Born 3 3.712759326269422E-008 Born 4 2.296189014107679E-011 end RHOVAL [energyloop] Energy ie= 17 call CALCTMAT Born 0 30.5071936317263 Born 1 2.413288572125716E-002 Born 2 3.995167935605616E-005 Born 3 3.853517749806701E-008 Born 4 2.395339054999788E-011 call CALCTMAT call CALCTMAT Born 0 2.417282118041591E-002 Born 1 2.413288572125716E-002 Born 2 3.995167935605616E-005 Born 3 3.853517749806701E-008 Born 4 2.395339054999788E-011 call CALCTMAT call CALCTMAT Born 0 2.417282118041591E-002 Born 1 2.413288572125716E-002 Born 2 3.995167935605616E-005 Born 3 3.853517749806701E-008 Born 4 2.395339054999788E-011 call CALCTMAT call CALCTMAT Born 0 2.417282118041591E-002 Born 1 2.413288572125716E-002 Born 2 3.995167935605616E-005 Born 3 3.853517749806701E-008 Born 4 2.395339054999788E-011 call CALCTMAT call CALCTMAT Born 0 2.417282118041591E-002 Born 1 2.413288572125716E-002 Born 2 3.995167935605616E-005 Born 3 3.853517749806701E-008 Born 4 2.395339054999788E-011 call CALCTMAT call CALCTMAT Born 0 2.417282118041591E-002 Born 1 2.413288572125716E-002 Born 2 3.995167935605616E-005 Born 3 3.853517749806701E-008 Born 4 2.395339054999788E-011 call CALCTMAT call CALCTMAT Born 0 2.417282118041591E-002 Born 1 2.413288572125716E-002 Born 2 3.995167935605616E-005 Born 3 3.853517749806701E-008 Born 4 2.395339054999788E-011 call CALCTMAT call CALCTMAT Born 0 2.417282118041591E-002 Born 1 2.413288572125716E-002 Born 2 3.995167935605616E-005 Born 3 3.853517749806701E-008 Born 4 2.395339054999788E-011 call CALCTMAT call CALCTMAT Born 0 2.417282118041591E-002 Born 1 2.413288572125716E-002 Born 2 3.995167935605616E-005 Born 3 3.853517749806701E-008 Born 4 2.395339054999788E-011 call CALCTMAT call CALCTMAT Born 0 2.417282118041591E-002 Born 1 2.413288572125716E-002 Born 2 3.995167935605616E-005 Born 3 3.853517749806701E-008 Born 4 2.395339054999788E-011 call CALCTMAT call CALCTMAT Born 0 2.417282118041591E-002 Born 1 2.413288572125716E-002 Born 2 3.995167935605616E-005 Born 3 3.853517749806701E-008 Born 4 2.395339054999788E-011 call CALCTMAT call CALCTMAT Born 0 2.417282118041591E-002 Born 1 2.413288572125716E-002 Born 2 3.995167935605616E-005 Born 3 3.853517749806701E-008 Born 4 2.395339054999788E-011 call CALCTMAT call CALCTMAT Born 0 2.417282118041591E-002 Born 1 2.413288572125716E-002 Born 2 3.995167935605616E-005 Born 3 3.853517749806701E-008 Born 4 2.395339054999788E-011 call CALCTMAT call gdyson end call gdyson call RHOVAL, iatom: 1 Born 0 870.941856925731 Born 1 2.413288572125716E-002 Born 2 3.995167935605616E-005 Born 3 3.853517749806701E-008 Born 4 2.395339054999788E-011 end RHOVAL call RHOVAL, iatom: 2 Born 0 2.417282118041591E-002 Born 1 2.413288572125716E-002 Born 2 3.995167935605616E-005 Born 3 3.853517749806701E-008 Born 4 2.395339054999788E-011 end RHOVAL call RHOVAL, iatom: 3 Born 0 2.417282118041591E-002 Born 1 2.413288572125716E-002 Born 2 3.995167935605616E-005 Born 3 3.853517749806701E-008 Born 4 2.395339054999788E-011 end RHOVAL call RHOVAL, iatom: 4 Born 0 2.417282118041591E-002 Born 1 2.413288572125716E-002 Born 2 3.995167935605616E-005 Born 3 3.853517749806701E-008 Born 4 2.395339054999788E-011 end RHOVAL call RHOVAL, iatom: 5 Born 0 2.417282118041591E-002 Born 1 2.413288572125716E-002 Born 2 3.995167935605616E-005 Born 3 3.853517749806701E-008 Born 4 2.395339054999788E-011 end RHOVAL call RHOVAL, iatom: 6 Born 0 2.417282118041591E-002 Born 1 2.413288572125716E-002 Born 2 3.995167935605616E-005 Born 3 3.853517749806701E-008 Born 4 2.395339054999788E-011 end RHOVAL call RHOVAL, iatom: 7 Born 0 2.417282118041591E-002 Born 1 2.413288572125716E-002 Born 2 3.995167935605616E-005 Born 3 3.853517749806701E-008 Born 4 2.395339054999788E-011 end RHOVAL call RHOVAL, iatom: 8 Born 0 2.417282118041591E-002 Born 1 2.413288572125716E-002 Born 2 3.995167935605616E-005 Born 3 3.853517749806701E-008 Born 4 2.395339054999788E-011 end RHOVAL call RHOVAL, iatom: 9 Born 0 2.417282118041591E-002 Born 1 2.413288572125716E-002 Born 2 3.995167935605616E-005 Born 3 3.853517749806701E-008 Born 4 2.395339054999788E-011 end RHOVAL call RHOVAL, iatom: 10 Born 0 2.417282118041591E-002 Born 1 2.413288572125716E-002 Born 2 3.995167935605616E-005 Born 3 3.853517749806701E-008 Born 4 2.395339054999788E-011 end RHOVAL call RHOVAL, iatom: 11 Born 0 2.417282118041591E-002 Born 1 2.413288572125716E-002 Born 2 3.995167935605616E-005 Born 3 3.853517749806701E-008 Born 4 2.395339054999788E-011 end RHOVAL call RHOVAL, iatom: 12 Born 0 2.417282118041591E-002 Born 1 2.413288572125716E-002 Born 2 3.995167935605616E-005 Born 3 3.853517749806701E-008 Born 4 2.395339054999788E-011 end RHOVAL call RHOVAL, iatom: 13 Born 0 2.417282118041591E-002 Born 1 2.413288572125716E-002 Born 2 3.995167935605616E-005 Born 3 3.853517749806701E-008 Born 4 2.395339054999788E-011 end RHOVAL [energyloop] Energy ie= 18 call CALCTMAT Born 0 30.2306983899087 Born 1 2.469136735217075E-002 Born 2 4.136761149094126E-005 Born 3 4.020695420915253E-008 Born 4 2.512230548343768E-011 call CALCTMAT call CALCTMAT Born 0 2.473271089078236E-002 Born 1 2.469136735217075E-002 Born 2 4.136761149094126E-005 Born 3 4.020695420915253E-008 Born 4 2.512230548343768E-011 call CALCTMAT call CALCTMAT Born 0 2.473271089078236E-002 Born 1 2.469136735217075E-002 Born 2 4.136761149094126E-005 Born 3 4.020695420915253E-008 Born 4 2.512230548343768E-011 call CALCTMAT call CALCTMAT Born 0 2.473271089078236E-002 Born 1 2.469136735217075E-002 Born 2 4.136761149094126E-005 Born 3 4.020695420915253E-008 Born 4 2.512230548343768E-011 call CALCTMAT call CALCTMAT Born 0 2.473271089078236E-002 Born 1 2.469136735217075E-002 Born 2 4.136761149094126E-005 Born 3 4.020695420915253E-008 Born 4 2.512230548343768E-011 call CALCTMAT call CALCTMAT Born 0 2.473271089078236E-002 Born 1 2.469136735217075E-002 Born 2 4.136761149094126E-005 Born 3 4.020695420915253E-008 Born 4 2.512230548343768E-011 call CALCTMAT call CALCTMAT Born 0 2.473271089078236E-002 Born 1 2.469136735217075E-002 Born 2 4.136761149094126E-005 Born 3 4.020695420915253E-008 Born 4 2.512230548343768E-011 call CALCTMAT call CALCTMAT Born 0 2.473271089078236E-002 Born 1 2.469136735217075E-002 Born 2 4.136761149094126E-005 Born 3 4.020695420915253E-008 Born 4 2.512230548343768E-011 call CALCTMAT call CALCTMAT Born 0 2.473271089078236E-002 Born 1 2.469136735217075E-002 Born 2 4.136761149094126E-005 Born 3 4.020695420915253E-008 Born 4 2.512230548343768E-011 call CALCTMAT call CALCTMAT Born 0 2.473271089078236E-002 Born 1 2.469136735217075E-002 Born 2 4.136761149094126E-005 Born 3 4.020695420915253E-008 Born 4 2.512230548343768E-011 call CALCTMAT call CALCTMAT Born 0 2.473271089078236E-002 Born 1 2.469136735217075E-002 Born 2 4.136761149094126E-005 Born 3 4.020695420915253E-008 Born 4 2.512230548343768E-011 call CALCTMAT call CALCTMAT Born 0 2.473271089078236E-002 Born 1 2.469136735217075E-002 Born 2 4.136761149094126E-005 Born 3 4.020695420915253E-008 Born 4 2.512230548343768E-011 call CALCTMAT call CALCTMAT Born 0 2.473271089078236E-002 Born 1 2.469136735217075E-002 Born 2 4.136761149094126E-005 Born 3 4.020695420915253E-008 Born 4 2.512230548343768E-011 call CALCTMAT call gdyson end call gdyson call RHOVAL, iatom: 1 Born 0 843.887033045968 Born 1 2.469136735217075E-002 Born 2 4.136761149094126E-005 Born 3 4.020695420915253E-008 Born 4 2.512230548343768E-011 end RHOVAL call RHOVAL, iatom: 2 Born 0 2.473271089078236E-002 Born 1 2.469136735217075E-002 Born 2 4.136761149094126E-005 Born 3 4.020695420915253E-008 Born 4 2.512230548343768E-011 end RHOVAL call RHOVAL, iatom: 3 Born 0 2.473271089078236E-002 Born 1 2.469136735217075E-002 Born 2 4.136761149094126E-005 Born 3 4.020695420915253E-008 Born 4 2.512230548343768E-011 end RHOVAL call RHOVAL, iatom: 4 Born 0 2.473271089078236E-002 Born 1 2.469136735217075E-002 Born 2 4.136761149094126E-005 Born 3 4.020695420915253E-008 Born 4 2.512230548343768E-011 end RHOVAL call RHOVAL, iatom: 5 Born 0 2.473271089078236E-002 Born 1 2.469136735217075E-002 Born 2 4.136761149094126E-005 Born 3 4.020695420915253E-008 Born 4 2.512230548343768E-011 end RHOVAL call RHOVAL, iatom: 6 Born 0 2.473271089078236E-002 Born 1 2.469136735217075E-002 Born 2 4.136761149094126E-005 Born 3 4.020695420915253E-008 Born 4 2.512230548343768E-011 end RHOVAL call RHOVAL, iatom: 7 Born 0 2.473271089078236E-002 Born 1 2.469136735217075E-002 Born 2 4.136761149094126E-005 Born 3 4.020695420915253E-008 Born 4 2.512230548343768E-011 end RHOVAL call RHOVAL, iatom: 8 Born 0 2.473271089078236E-002 Born 1 2.469136735217075E-002 Born 2 4.136761149094126E-005 Born 3 4.020695420915253E-008 Born 4 2.512230548343768E-011 end RHOVAL call RHOVAL, iatom: 9 Born 0 2.473271089078236E-002 Born 1 2.469136735217075E-002 Born 2 4.136761149094126E-005 Born 3 4.020695420915253E-008 Born 4 2.512230548343768E-011 end RHOVAL call RHOVAL, iatom: 10 Born 0 2.473271089078236E-002 Born 1 2.469136735217075E-002 Born 2 4.136761149094126E-005 Born 3 4.020695420915253E-008 Born 4 2.512230548343768E-011 end RHOVAL call RHOVAL, iatom: 11 Born 0 2.473271089078236E-002 Born 1 2.469136735217075E-002 Born 2 4.136761149094126E-005 Born 3 4.020695420915253E-008 Born 4 2.512230548343768E-011 end RHOVAL call RHOVAL, iatom: 12 Born 0 2.473271089078236E-002 Born 1 2.469136735217075E-002 Born 2 4.136761149094126E-005 Born 3 4.020695420915253E-008 Born 4 2.512230548343768E-011 end RHOVAL call RHOVAL, iatom: 13 Born 0 2.473271089078236E-002 Born 1 2.469136735217075E-002 Born 2 4.136761149094126E-005 Born 3 4.020695420915253E-008 Born 4 2.512230548343768E-011 end RHOVAL [energyloop] Energy ie= 19 call CALCTMAT Born 0 29.7683050898536 Born 1 2.536872765665682E-002 Born 2 4.304475346934346E-005 Born 3 4.217314763663487E-008 Born 4 2.648332560279625E-011 call CALCTMAT call CALCTMAT Born 0 2.541173851239215E-002 Born 1 2.536872765665682E-002 Born 2 4.304475346934346E-005 Born 3 4.217314763663487E-008 Born 4 2.648332560279625E-011 call CALCTMAT call CALCTMAT Born 0 2.541173851239215E-002 Born 1 2.536872765665682E-002 Born 2 4.304475346934346E-005 Born 3 4.217314763663487E-008 Born 4 2.648332560279625E-011 call CALCTMAT call CALCTMAT Born 0 2.541173851239215E-002 Born 1 2.536872765665682E-002 Born 2 4.304475346934346E-005 Born 3 4.217314763663487E-008 Born 4 2.648332560279625E-011 call CALCTMAT call CALCTMAT Born 0 2.541173851239215E-002 Born 1 2.536872765665682E-002 Born 2 4.304475346934346E-005 Born 3 4.217314763663487E-008 Born 4 2.648332560279625E-011 call CALCTMAT call CALCTMAT Born 0 2.541173851239215E-002 Born 1 2.536872765665682E-002 Born 2 4.304475346934346E-005 Born 3 4.217314763663487E-008 Born 4 2.648332560279625E-011 call CALCTMAT call CALCTMAT Born 0 2.541173851239215E-002 Born 1 2.536872765665682E-002 Born 2 4.304475346934346E-005 Born 3 4.217314763663487E-008 Born 4 2.648332560279625E-011 call CALCTMAT call CALCTMAT Born 0 2.541173851239215E-002 Born 1 2.536872765665682E-002 Born 2 4.304475346934346E-005 Born 3 4.217314763663487E-008 Born 4 2.648332560279625E-011 call CALCTMAT call CALCTMAT Born 0 2.541173851239215E-002 Born 1 2.536872765665682E-002 Born 2 4.304475346934346E-005 Born 3 4.217314763663487E-008 Born 4 2.648332560279625E-011 call CALCTMAT call CALCTMAT Born 0 2.541173851239215E-002 Born 1 2.536872765665682E-002 Born 2 4.304475346934346E-005 Born 3 4.217314763663487E-008 Born 4 2.648332560279625E-011 call CALCTMAT call CALCTMAT Born 0 2.541173851239215E-002 Born 1 2.536872765665682E-002 Born 2 4.304475346934346E-005 Born 3 4.217314763663487E-008 Born 4 2.648332560279625E-011 call CALCTMAT call CALCTMAT Born 0 2.541173851239215E-002 Born 1 2.536872765665682E-002 Born 2 4.304475346934346E-005 Born 3 4.217314763663487E-008 Born 4 2.648332560279625E-011 call CALCTMAT call CALCTMAT Born 0 2.541173851239215E-002 Born 1 2.536872765665682E-002 Born 2 4.304475346934346E-005 Born 3 4.217314763663487E-008 Born 4 2.648332560279625E-011 call CALCTMAT call gdyson end call gdyson call RHOVAL, iatom: 1 Born 0 818.287839282128 Born 1 2.536872765665682E-002 Born 2 4.304475346934346E-005 Born 3 4.217314763663487E-008 Born 4 2.648332560279625E-011 end RHOVAL call RHOVAL, iatom: 2 Born 0 2.541173851239215E-002 Born 1 2.536872765665682E-002 Born 2 4.304475346934346E-005 Born 3 4.217314763663487E-008 Born 4 2.648332560279625E-011 end RHOVAL call RHOVAL, iatom: 3 Born 0 2.541173851239215E-002 Born 1 2.536872765665682E-002 Born 2 4.304475346934346E-005 Born 3 4.217314763663487E-008 Born 4 2.648332560279625E-011 end RHOVAL call RHOVAL, iatom: 4 Born 0 2.541173851239215E-002 Born 1 2.536872765665682E-002 Born 2 4.304475346934346E-005 Born 3 4.217314763663487E-008 Born 4 2.648332560279625E-011 end RHOVAL call RHOVAL, iatom: 5 Born 0 2.541173851239215E-002 Born 1 2.536872765665682E-002 Born 2 4.304475346934346E-005 Born 3 4.217314763663487E-008 Born 4 2.648332560279625E-011 end RHOVAL call RHOVAL, iatom: 6 Born 0 2.541173851239215E-002 Born 1 2.536872765665682E-002 Born 2 4.304475346934346E-005 Born 3 4.217314763663487E-008 Born 4 2.648332560279625E-011 end RHOVAL call RHOVAL, iatom: 7 Born 0 2.541173851239215E-002 Born 1 2.536872765665682E-002 Born 2 4.304475346934346E-005 Born 3 4.217314763663487E-008 Born 4 2.648332560279625E-011 end RHOVAL call RHOVAL, iatom: 8 Born 0 2.541173851239215E-002 Born 1 2.536872765665682E-002 Born 2 4.304475346934346E-005 Born 3 4.217314763663487E-008 Born 4 2.648332560279625E-011 end RHOVAL call RHOVAL, iatom: 9 Born 0 2.541173851239215E-002 Born 1 2.536872765665682E-002 Born 2 4.304475346934346E-005 Born 3 4.217314763663487E-008 Born 4 2.648332560279625E-011 end RHOVAL call RHOVAL, iatom: 10 Born 0 2.541173851239215E-002 Born 1 2.536872765665682E-002 Born 2 4.304475346934346E-005 Born 3 4.217314763663487E-008 Born 4 2.648332560279625E-011 end RHOVAL call RHOVAL, iatom: 11 Born 0 2.541173851239215E-002 Born 1 2.536872765665682E-002 Born 2 4.304475346934346E-005 Born 3 4.217314763663487E-008 Born 4 2.648332560279625E-011 end RHOVAL call RHOVAL, iatom: 12 Born 0 2.541173851239215E-002 Born 1 2.536872765665682E-002 Born 2 4.304475346934346E-005 Born 3 4.217314763663487E-008 Born 4 2.648332560279625E-011 end RHOVAL call RHOVAL, iatom: 13 Born 0 2.541173851239215E-002 Born 1 2.536872765665682E-002 Born 2 4.304475346934346E-005 Born 3 4.217314763663487E-008 Born 4 2.648332560279625E-011 end RHOVAL [energyloop] Energy ie= 20 call CALCTMAT Born 0 28.9915849751607 Born 1 2.616696386259944E-002 Born 2 4.499570607541087E-005 Born 3 4.445231557709596E-008 Born 4 2.804096322879859E-011 call CALCTMAT call CALCTMAT Born 0 2.621191339316095E-002 Born 1 2.616696386259944E-002 Born 2 4.499570607541087E-005 Born 3 4.445231557709596E-008 Born 4 2.804096322879859E-011 call CALCTMAT call CALCTMAT Born 0 2.621191339316095E-002 Born 1 2.616696386259944E-002 Born 2 4.499570607541087E-005 Born 3 4.445231557709596E-008 Born 4 2.804096322879859E-011 call CALCTMAT call CALCTMAT Born 0 2.621191339316095E-002 Born 1 2.616696386259944E-002 Born 2 4.499570607541087E-005 Born 3 4.445231557709596E-008 Born 4 2.804096322879859E-011 call CALCTMAT call CALCTMAT Born 0 2.621191339316095E-002 Born 1 2.616696386259944E-002 Born 2 4.499570607541087E-005 Born 3 4.445231557709596E-008 Born 4 2.804096322879859E-011 call CALCTMAT call CALCTMAT Born 0 2.621191339316095E-002 Born 1 2.616696386259944E-002 Born 2 4.499570607541087E-005 Born 3 4.445231557709596E-008 Born 4 2.804096322879859E-011 call CALCTMAT call CALCTMAT Born 0 2.621191339316095E-002 Born 1 2.616696386259944E-002 Born 2 4.499570607541087E-005 Born 3 4.445231557709596E-008 Born 4 2.804096322879859E-011 call CALCTMAT call CALCTMAT Born 0 2.621191339316095E-002 Born 1 2.616696386259944E-002 Born 2 4.499570607541087E-005 Born 3 4.445231557709596E-008 Born 4 2.804096322879859E-011 call CALCTMAT call CALCTMAT Born 0 2.621191339316095E-002 Born 1 2.616696386259944E-002 Born 2 4.499570607541087E-005 Born 3 4.445231557709596E-008 Born 4 2.804096322879859E-011 call CALCTMAT call CALCTMAT Born 0 2.621191339316095E-002 Born 1 2.616696386259944E-002 Born 2 4.499570607541087E-005 Born 3 4.445231557709596E-008 Born 4 2.804096322879859E-011 call CALCTMAT call CALCTMAT Born 0 2.621191339316095E-002 Born 1 2.616696386259944E-002 Born 2 4.499570607541087E-005 Born 3 4.445231557709596E-008 Born 4 2.804096322879859E-011 call CALCTMAT call CALCTMAT Born 0 2.621191339316095E-002 Born 1 2.616696386259944E-002 Born 2 4.499570607541087E-005 Born 3 4.445231557709596E-008 Born 4 2.804096322879859E-011 call CALCTMAT call CALCTMAT Born 0 2.621191339316095E-002 Born 1 2.616696386259944E-002 Born 2 4.499570607541087E-005 Born 3 4.445231557709596E-008 Born 4 2.804096322879859E-011 call CALCTMAT call gdyson end call gdyson call RHOVAL, iatom: 1 Born 0 794.055257200106 Born 1 2.616696386259944E-002 Born 2 4.499570607541087E-005 Born 3 4.445231557709596E-008 Born 4 2.804096322879859E-011 end RHOVAL call RHOVAL, iatom: 2 Born 0 2.621191339316095E-002 Born 1 2.616696386259944E-002 Born 2 4.499570607541087E-005 Born 3 4.445231557709596E-008 Born 4 2.804096322879859E-011 end RHOVAL call RHOVAL, iatom: 3 Born 0 2.621191339316095E-002 Born 1 2.616696386259944E-002 Born 2 4.499570607541087E-005 Born 3 4.445231557709596E-008 Born 4 2.804096322879859E-011 end RHOVAL call RHOVAL, iatom: 4 Born 0 2.621191339316095E-002 Born 1 2.616696386259944E-002 Born 2 4.499570607541087E-005 Born 3 4.445231557709596E-008 Born 4 2.804096322879859E-011 end RHOVAL call RHOVAL, iatom: 5 Born 0 2.621191339316095E-002 Born 1 2.616696386259944E-002 Born 2 4.499570607541087E-005 Born 3 4.445231557709596E-008 Born 4 2.804096322879859E-011 end RHOVAL call RHOVAL, iatom: 6 Born 0 2.621191339316095E-002 Born 1 2.616696386259944E-002 Born 2 4.499570607541087E-005 Born 3 4.445231557709596E-008 Born 4 2.804096322879859E-011 end RHOVAL call RHOVAL, iatom: 7 Born 0 2.621191339316095E-002 Born 1 2.616696386259944E-002 Born 2 4.499570607541087E-005 Born 3 4.445231557709596E-008 Born 4 2.804096322879859E-011 end RHOVAL call RHOVAL, iatom: 8 Born 0 2.621191339316095E-002 Born 1 2.616696386259944E-002 Born 2 4.499570607541087E-005 Born 3 4.445231557709596E-008 Born 4 2.804096322879859E-011 end RHOVAL call RHOVAL, iatom: 9 Born 0 2.621191339316095E-002 Born 1 2.616696386259944E-002 Born 2 4.499570607541087E-005 Born 3 4.445231557709596E-008 Born 4 2.804096322879859E-011 end RHOVAL call RHOVAL, iatom: 10 Born 0 2.621191339316095E-002 Born 1 2.616696386259944E-002 Born 2 4.499570607541087E-005 Born 3 4.445231557709596E-008 Born 4 2.804096322879859E-011 end RHOVAL call RHOVAL, iatom: 11 Born 0 2.621191339316095E-002 Born 1 2.616696386259944E-002 Born 2 4.499570607541087E-005 Born 3 4.445231557709596E-008 Born 4 2.804096322879859E-011 end RHOVAL call RHOVAL, iatom: 12 Born 0 2.621191339316095E-002 Born 1 2.616696386259944E-002 Born 2 4.499570607541087E-005 Born 3 4.445231557709596E-008 Born 4 2.804096322879859E-011 end RHOVAL call RHOVAL, iatom: 13 Born 0 2.621191339316095E-002 Born 1 2.616696386259944E-002 Born 2 4.499570607541087E-005 Born 3 4.445231557709596E-008 Born 4 2.804096322879859E-011 end RHOVAL [energyloop] Energy ie= 21 call CALCTMAT Born 0 28.4330343006843 Born 1 2.707244864190395E-002 Born 2 4.720582571454556E-005 Born 3 4.703593353143370E-008 Born 4 2.984256472039490E-011 call CALCTMAT call CALCTMAT Born 0 2.711959302223867E-002 Born 1 2.707244864190395E-002 Born 2 4.720582571454556E-005 Born 3 4.703593353143370E-008 Born 4 2.984256472039490E-011 call CALCTMAT call CALCTMAT Born 0 2.711959302223867E-002 Born 1 2.707244864190395E-002 Born 2 4.720582571454556E-005 Born 3 4.703593353143370E-008 Born 4 2.984256472039490E-011 call CALCTMAT call CALCTMAT Born 0 2.711959302223867E-002 Born 1 2.707244864190395E-002 Born 2 4.720582571454556E-005 Born 3 4.703593353143370E-008 Born 4 2.984256472039490E-011 call CALCTMAT call CALCTMAT Born 0 2.711959302223867E-002 Born 1 2.707244864190395E-002 Born 2 4.720582571454556E-005 Born 3 4.703593353143370E-008 Born 4 2.984256472039490E-011 call CALCTMAT call CALCTMAT Born 0 2.711959302223867E-002 Born 1 2.707244864190395E-002 Born 2 4.720582571454556E-005 Born 3 4.703593353143370E-008 Born 4 2.984256472039490E-011 call CALCTMAT call CALCTMAT Born 0 2.711959302223867E-002 Born 1 2.707244864190395E-002 Born 2 4.720582571454556E-005 Born 3 4.703593353143370E-008 Born 4 2.984256472039490E-011 call CALCTMAT call CALCTMAT Born 0 2.711959302223867E-002 Born 1 2.707244864190395E-002 Born 2 4.720582571454556E-005 Born 3 4.703593353143370E-008 Born 4 2.984256472039490E-011 call CALCTMAT call CALCTMAT Born 0 2.711959302223867E-002 Born 1 2.707244864190395E-002 Born 2 4.720582571454556E-005 Born 3 4.703593353143370E-008 Born 4 2.984256472039490E-011 call CALCTMAT call CALCTMAT Born 0 2.711959302223867E-002 Born 1 2.707244864190395E-002 Born 2 4.720582571454556E-005 Born 3 4.703593353143370E-008 Born 4 2.984256472039490E-011 call CALCTMAT call CALCTMAT Born 0 2.711959302223867E-002 Born 1 2.707244864190395E-002 Born 2 4.720582571454556E-005 Born 3 4.703593353143370E-008 Born 4 2.984256472039490E-011 call CALCTMAT call CALCTMAT Born 0 2.711959302223867E-002 Born 1 2.707244864190395E-002 Born 2 4.720582571454556E-005 Born 3 4.703593353143370E-008 Born 4 2.984256472039490E-011 call CALCTMAT call CALCTMAT Born 0 2.711959302223867E-002 Born 1 2.707244864190395E-002 Born 2 4.720582571454556E-005 Born 3 4.703593353143370E-008 Born 4 2.984256472039490E-011 call CALCTMAT call gdyson end call gdyson call RHOVAL, iatom: 1 Born 0 770.737630868495 Born 1 2.707244864190395E-002 Born 2 4.720582571454556E-005 Born 3 4.703593353143370E-008 Born 4 2.984256472039490E-011 end RHOVAL call RHOVAL, iatom: 2 Born 0 2.711959302223867E-002 Born 1 2.707244864190395E-002 Born 2 4.720582571454556E-005 Born 3 4.703593353143370E-008 Born 4 2.984256472039490E-011 end RHOVAL call RHOVAL, iatom: 3 Born 0 2.711959302223867E-002 Born 1 2.707244864190395E-002 Born 2 4.720582571454556E-005 Born 3 4.703593353143370E-008 Born 4 2.984256472039490E-011 end RHOVAL call RHOVAL, iatom: 4 Born 0 2.711959302223867E-002 Born 1 2.707244864190395E-002 Born 2 4.720582571454556E-005 Born 3 4.703593353143370E-008 Born 4 2.984256472039490E-011 end RHOVAL call RHOVAL, iatom: 5 Born 0 2.711959302223867E-002 Born 1 2.707244864190395E-002 Born 2 4.720582571454556E-005 Born 3 4.703593353143370E-008 Born 4 2.984256472039490E-011 end RHOVAL call RHOVAL, iatom: 6 Born 0 2.711959302223867E-002 Born 1 2.707244864190395E-002 Born 2 4.720582571454556E-005 Born 3 4.703593353143370E-008 Born 4 2.984256472039490E-011 end RHOVAL call RHOVAL, iatom: 7 Born 0 2.711959302223867E-002 Born 1 2.707244864190395E-002 Born 2 4.720582571454556E-005 Born 3 4.703593353143370E-008 Born 4 2.984256472039490E-011 end RHOVAL call RHOVAL, iatom: 8 Born 0 2.711959302223867E-002 Born 1 2.707244864190395E-002 Born 2 4.720582571454556E-005 Born 3 4.703593353143370E-008 Born 4 2.984256472039490E-011 end RHOVAL call RHOVAL, iatom: 9 Born 0 2.711959302223867E-002 Born 1 2.707244864190395E-002 Born 2 4.720582571454556E-005 Born 3 4.703593353143370E-008 Born 4 2.984256472039490E-011 end RHOVAL call RHOVAL, iatom: 10 Born 0 2.711959302223867E-002 Born 1 2.707244864190395E-002 Born 2 4.720582571454556E-005 Born 3 4.703593353143370E-008 Born 4 2.984256472039490E-011 end RHOVAL call RHOVAL, iatom: 11 Born 0 2.711959302223867E-002 Born 1 2.707244864190395E-002 Born 2 4.720582571454556E-005 Born 3 4.703593353143370E-008 Born 4 2.984256472039490E-011 end RHOVAL call RHOVAL, iatom: 12 Born 0 2.711959302223867E-002 Born 1 2.707244864190395E-002 Born 2 4.720582571454556E-005 Born 3 4.703593353143370E-008 Born 4 2.984256472039490E-011 end RHOVAL call RHOVAL, iatom: 13 Born 0 2.711959302223867E-002 Born 1 2.707244864190395E-002 Born 2 4.720582571454556E-005 Born 3 4.703593353143370E-008 Born 4 2.984256472039490E-011 end RHOVAL [energyloop] Energy ie= 22 call CALCTMAT Born 0 34.4387969800563 Born 1 2.804515045842371E-002 Born 2 4.961146877653571E-005 Born 3 4.986506812720156E-008 Born 4 3.180995222966166E-011 call CALCTMAT call CALCTMAT Born 0 2.809468170068800E-002 Born 1 2.804515045842371E-002 Born 2 4.961146877653571E-005 Born 3 4.986506812720156E-008 Born 4 3.180995222966166E-011 call CALCTMAT call CALCTMAT Born 0 2.809468170068800E-002 Born 1 2.804515045842371E-002 Born 2 4.961146877653571E-005 Born 3 4.986506812720156E-008 Born 4 3.180995222966166E-011 call CALCTMAT call CALCTMAT Born 0 2.809468170068800E-002 Born 1 2.804515045842371E-002 Born 2 4.961146877653571E-005 Born 3 4.986506812720156E-008 Born 4 3.180995222966166E-011 call CALCTMAT call CALCTMAT Born 0 2.809468170068800E-002 Born 1 2.804515045842371E-002 Born 2 4.961146877653571E-005 Born 3 4.986506812720156E-008 Born 4 3.180995222966166E-011 call CALCTMAT call CALCTMAT Born 0 2.809468170068800E-002 Born 1 2.804515045842371E-002 Born 2 4.961146877653571E-005 Born 3 4.986506812720156E-008 Born 4 3.180995222966166E-011 call CALCTMAT call CALCTMAT Born 0 2.809468170068800E-002 Born 1 2.804515045842371E-002 Born 2 4.961146877653571E-005 Born 3 4.986506812720156E-008 Born 4 3.180995222966166E-011 call CALCTMAT call CALCTMAT Born 0 2.809468170068800E-002 Born 1 2.804515045842371E-002 Born 2 4.961146877653571E-005 Born 3 4.986506812720156E-008 Born 4 3.180995222966166E-011 call CALCTMAT call CALCTMAT Born 0 2.809468170068800E-002 Born 1 2.804515045842371E-002 Born 2 4.961146877653571E-005 Born 3 4.986506812720156E-008 Born 4 3.180995222966166E-011 call CALCTMAT call CALCTMAT Born 0 2.809468170068800E-002 Born 1 2.804515045842371E-002 Born 2 4.961146877653571E-005 Born 3 4.986506812720156E-008 Born 4 3.180995222966166E-011 call CALCTMAT call CALCTMAT Born 0 2.809468170068800E-002 Born 1 2.804515045842371E-002 Born 2 4.961146877653571E-005 Born 3 4.986506812720156E-008 Born 4 3.180995222966166E-011 call CALCTMAT call CALCTMAT Born 0 2.809468170068800E-002 Born 1 2.804515045842371E-002 Born 2 4.961146877653571E-005 Born 3 4.986506812720156E-008 Born 4 3.180995222966166E-011 call CALCTMAT call CALCTMAT Born 0 2.809468170068800E-002 Born 1 2.804515045842371E-002 Born 2 4.961146877653571E-005 Born 3 4.986506812720156E-008 Born 4 3.180995222966166E-011 call CALCTMAT call gdyson end call gdyson call RHOVAL, iatom: 1 Born 0 747.411437744307 Born 1 2.804515045842371E-002 Born 2 4.961146877653571E-005 Born 3 4.986506812720156E-008 Born 4 3.180995222966166E-011 end RHOVAL call RHOVAL, iatom: 2 Born 0 2.809468170068800E-002 Born 1 2.804515045842371E-002 Born 2 4.961146877653571E-005 Born 3 4.986506812720156E-008 Born 4 3.180995222966166E-011 end RHOVAL call RHOVAL, iatom: 3 Born 0 2.809468170068800E-002 Born 1 2.804515045842371E-002 Born 2 4.961146877653571E-005 Born 3 4.986506812720156E-008 Born 4 3.180995222966166E-011 end RHOVAL call RHOVAL, iatom: 4 Born 0 2.809468170068800E-002 Born 1 2.804515045842371E-002 Born 2 4.961146877653571E-005 Born 3 4.986506812720156E-008 Born 4 3.180995222966166E-011 end RHOVAL call RHOVAL, iatom: 5 Born 0 2.809468170068800E-002 Born 1 2.804515045842371E-002 Born 2 4.961146877653571E-005 Born 3 4.986506812720156E-008 Born 4 3.180995222966166E-011 end RHOVAL call RHOVAL, iatom: 6 Born 0 2.809468170068800E-002 Born 1 2.804515045842371E-002 Born 2 4.961146877653571E-005 Born 3 4.986506812720156E-008 Born 4 3.180995222966166E-011 end RHOVAL call RHOVAL, iatom: 7 Born 0 2.809468170068800E-002 Born 1 2.804515045842371E-002 Born 2 4.961146877653571E-005 Born 3 4.986506812720156E-008 Born 4 3.180995222966166E-011 end RHOVAL call RHOVAL, iatom: 8 Born 0 2.809468170068800E-002 Born 1 2.804515045842371E-002 Born 2 4.961146877653571E-005 Born 3 4.986506812720156E-008 Born 4 3.180995222966166E-011 end RHOVAL call RHOVAL, iatom: 9 Born 0 2.809468170068800E-002 Born 1 2.804515045842371E-002 Born 2 4.961146877653571E-005 Born 3 4.986506812720156E-008 Born 4 3.180995222966166E-011 end RHOVAL call RHOVAL, iatom: 10 Born 0 2.809468170068800E-002 Born 1 2.804515045842371E-002 Born 2 4.961146877653571E-005 Born 3 4.986506812720156E-008 Born 4 3.180995222966166E-011 end RHOVAL call RHOVAL, iatom: 11 Born 0 2.809468170068800E-002 Born 1 2.804515045842371E-002 Born 2 4.961146877653571E-005 Born 3 4.986506812720156E-008 Born 4 3.180995222966166E-011 end RHOVAL call RHOVAL, iatom: 12 Born 0 2.809468170068800E-002 Born 1 2.804515045842371E-002 Born 2 4.961146877653571E-005 Born 3 4.986506812720156E-008 Born 4 3.180995222966166E-011 end RHOVAL call RHOVAL, iatom: 13 Born 0 2.809468170068800E-002 Born 1 2.804515045842371E-002 Born 2 4.961146877653571E-005 Born 3 4.986506812720156E-008 Born 4 3.180995222966166E-011 end RHOVAL [energyloop] Energy ie= 23 call CALCTMAT Born 0 41.3899241375884 Born 1 2.900677979040216E-002 Born 2 5.207424716760395E-005 Born 3 5.280150899390836E-008 Born 4 3.385865753416144E-011 call CALCTMAT call CALCTMAT Born 0 2.905875118836999E-002 Born 1 2.900677979040216E-002 Born 2 5.207424716760395E-005 Born 3 5.280150899390836E-008 Born 4 3.385865753416144E-011 call CALCTMAT call CALCTMAT Born 0 2.905875118836999E-002 Born 1 2.900677979040216E-002 Born 2 5.207424716760395E-005 Born 3 5.280150899390836E-008 Born 4 3.385865753416144E-011 call CALCTMAT call CALCTMAT Born 0 2.905875118836999E-002 Born 1 2.900677979040216E-002 Born 2 5.207424716760395E-005 Born 3 5.280150899390836E-008 Born 4 3.385865753416144E-011 call CALCTMAT call CALCTMAT Born 0 2.905875118836999E-002 Born 1 2.900677979040216E-002 Born 2 5.207424716760395E-005 Born 3 5.280150899390836E-008 Born 4 3.385865753416144E-011 call CALCTMAT call CALCTMAT Born 0 2.905875118836999E-002 Born 1 2.900677979040216E-002 Born 2 5.207424716760395E-005 Born 3 5.280150899390836E-008 Born 4 3.385865753416144E-011 call CALCTMAT call CALCTMAT Born 0 2.905875118836999E-002 Born 1 2.900677979040216E-002 Born 2 5.207424716760395E-005 Born 3 5.280150899390836E-008 Born 4 3.385865753416144E-011 call CALCTMAT call CALCTMAT Born 0 2.905875118836999E-002 Born 1 2.900677979040216E-002 Born 2 5.207424716760395E-005 Born 3 5.280150899390836E-008 Born 4 3.385865753416144E-011 call CALCTMAT call CALCTMAT Born 0 2.905875118836999E-002 Born 1 2.900677979040216E-002 Born 2 5.207424716760395E-005 Born 3 5.280150899390836E-008 Born 4 3.385865753416144E-011 call CALCTMAT call CALCTMAT Born 0 2.905875118836999E-002 Born 1 2.900677979040216E-002 Born 2 5.207424716760395E-005 Born 3 5.280150899390836E-008 Born 4 3.385865753416144E-011 call CALCTMAT call CALCTMAT Born 0 2.905875118836999E-002 Born 1 2.900677979040216E-002 Born 2 5.207424716760395E-005 Born 3 5.280150899390836E-008 Born 4 3.385865753416144E-011 call CALCTMAT call CALCTMAT Born 0 2.905875118836999E-002 Born 1 2.900677979040216E-002 Born 2 5.207424716760395E-005 Born 3 5.280150899390836E-008 Born 4 3.385865753416144E-011 call CALCTMAT call CALCTMAT Born 0 2.905875118836999E-002 Born 1 2.900677979040216E-002 Born 2 5.207424716760395E-005 Born 3 5.280150899390836E-008 Born 4 3.385865753416144E-011 call CALCTMAT call gdyson end call gdyson call RHOVAL, iatom: 1 Born 0 722.636906837814 Born 1 2.900677979040216E-002 Born 2 5.207424716760395E-005 Born 3 5.280150899390836E-008 Born 4 3.385865753416144E-011 end RHOVAL call RHOVAL, iatom: 2 Born 0 2.905875118836999E-002 Born 1 2.900677979040216E-002 Born 2 5.207424716760395E-005 Born 3 5.280150899390836E-008 Born 4 3.385865753416144E-011 end RHOVAL call RHOVAL, iatom: 3 Born 0 2.905875118836999E-002 Born 1 2.900677979040216E-002 Born 2 5.207424716760395E-005 Born 3 5.280150899390836E-008 Born 4 3.385865753416144E-011 end RHOVAL call RHOVAL, iatom: 4 Born 0 2.905875118836999E-002 Born 1 2.900677979040216E-002 Born 2 5.207424716760395E-005 Born 3 5.280150899390836E-008 Born 4 3.385865753416144E-011 end RHOVAL call RHOVAL, iatom: 5 Born 0 2.905875118836999E-002 Born 1 2.900677979040216E-002 Born 2 5.207424716760395E-005 Born 3 5.280150899390836E-008 Born 4 3.385865753416144E-011 end RHOVAL call RHOVAL, iatom: 6 Born 0 2.905875118836999E-002 Born 1 2.900677979040216E-002 Born 2 5.207424716760395E-005 Born 3 5.280150899390836E-008 Born 4 3.385865753416144E-011 end RHOVAL call RHOVAL, iatom: 7 Born 0 2.905875118836999E-002 Born 1 2.900677979040216E-002 Born 2 5.207424716760395E-005 Born 3 5.280150899390836E-008 Born 4 3.385865753416144E-011 end RHOVAL call RHOVAL, iatom: 8 Born 0 2.905875118836999E-002 Born 1 2.900677979040216E-002 Born 2 5.207424716760395E-005 Born 3 5.280150899390836E-008 Born 4 3.385865753416144E-011 end RHOVAL call RHOVAL, iatom: 9 Born 0 2.905875118836999E-002 Born 1 2.900677979040216E-002 Born 2 5.207424716760395E-005 Born 3 5.280150899390836E-008 Born 4 3.385865753416144E-011 end RHOVAL call RHOVAL, iatom: 10 Born 0 2.905875118836999E-002 Born 1 2.900677979040216E-002 Born 2 5.207424716760395E-005 Born 3 5.280150899390836E-008 Born 4 3.385865753416144E-011 end RHOVAL call RHOVAL, iatom: 11 Born 0 2.905875118836999E-002 Born 1 2.900677979040216E-002 Born 2 5.207424716760395E-005 Born 3 5.280150899390836E-008 Born 4 3.385865753416144E-011 end RHOVAL call RHOVAL, iatom: 12 Born 0 2.905875118836999E-002 Born 1 2.900677979040216E-002 Born 2 5.207424716760395E-005 Born 3 5.280150899390836E-008 Born 4 3.385865753416144E-011 end RHOVAL call RHOVAL, iatom: 13 Born 0 2.905875118836999E-002 Born 1 2.900677979040216E-002 Born 2 5.207424716760395E-005 Born 3 5.280150899390836E-008 Born 4 3.385865753416144E-011 end RHOVAL [energyloop] Energy ie= 24 call CALCTMAT Born 0 48.5177381408881 Born 1 2.983515825660020E-002 Born 2 5.436439153102984E-005 Born 3 5.560686946974044E-008 Born 4 3.586197964171714E-011 call CALCTMAT call CALCTMAT Born 0 2.988939345474680E-002 Born 1 2.983515825660020E-002 Born 2 5.436439153102984E-005 Born 3 5.560686946974044E-008 Born 4 3.586197964171714E-011 call CALCTMAT call CALCTMAT Born 0 2.988939345474680E-002 Born 1 2.983515825660020E-002 Born 2 5.436439153102984E-005 Born 3 5.560686946974044E-008 Born 4 3.586197964171714E-011 call CALCTMAT call CALCTMAT Born 0 2.988939345474680E-002 Born 1 2.983515825660020E-002 Born 2 5.436439153102984E-005 Born 3 5.560686946974044E-008 Born 4 3.586197964171714E-011 call CALCTMAT call CALCTMAT Born 0 2.988939345474680E-002 Born 1 2.983515825660020E-002 Born 2 5.436439153102984E-005 Born 3 5.560686946974044E-008 Born 4 3.586197964171714E-011 call CALCTMAT call CALCTMAT Born 0 2.988939345474680E-002 Born 1 2.983515825660020E-002 Born 2 5.436439153102984E-005 Born 3 5.560686946974044E-008 Born 4 3.586197964171714E-011 call CALCTMAT call CALCTMAT Born 0 2.988939345474680E-002 Born 1 2.983515825660020E-002 Born 2 5.436439153102984E-005 Born 3 5.560686946974044E-008 Born 4 3.586197964171714E-011 call CALCTMAT call CALCTMAT Born 0 2.988939345474680E-002 Born 1 2.983515825660020E-002 Born 2 5.436439153102984E-005 Born 3 5.560686946974044E-008 Born 4 3.586197964171714E-011 call CALCTMAT call CALCTMAT Born 0 2.988939345474680E-002 Born 1 2.983515825660020E-002 Born 2 5.436439153102984E-005 Born 3 5.560686946974044E-008 Born 4 3.586197964171714E-011 call CALCTMAT call CALCTMAT Born 0 2.988939345474680E-002 Born 1 2.983515825660020E-002 Born 2 5.436439153102984E-005 Born 3 5.560686946974044E-008 Born 4 3.586197964171714E-011 call CALCTMAT call CALCTMAT Born 0 2.988939345474680E-002 Born 1 2.983515825660020E-002 Born 2 5.436439153102984E-005 Born 3 5.560686946974044E-008 Born 4 3.586197964171714E-011 call CALCTMAT call CALCTMAT Born 0 2.988939345474680E-002 Born 1 2.983515825660020E-002 Born 2 5.436439153102984E-005 Born 3 5.560686946974044E-008 Born 4 3.586197964171714E-011 call CALCTMAT call CALCTMAT Born 0 2.988939345474680E-002 Born 1 2.983515825660020E-002 Born 2 5.436439153102984E-005 Born 3 5.560686946974044E-008 Born 4 3.586197964171714E-011 call CALCTMAT call gdyson end call gdyson call RHOVAL, iatom: 1 Born 0 694.617949480902 Born 1 2.983515825660020E-002 Born 2 5.436439153102984E-005 Born 3 5.560686946974044E-008 Born 4 3.586197964171714E-011 end RHOVAL call RHOVAL, iatom: 2 Born 0 2.988939345474680E-002 Born 1 2.983515825660020E-002 Born 2 5.436439153102984E-005 Born 3 5.560686946974044E-008 Born 4 3.586197964171714E-011 end RHOVAL call RHOVAL, iatom: 3 Born 0 2.988939345474680E-002 Born 1 2.983515825660020E-002 Born 2 5.436439153102984E-005 Born 3 5.560686946974044E-008 Born 4 3.586197964171714E-011 end RHOVAL call RHOVAL, iatom: 4 Born 0 2.988939345474680E-002 Born 1 2.983515825660020E-002 Born 2 5.436439153102984E-005 Born 3 5.560686946974044E-008 Born 4 3.586197964171714E-011 end RHOVAL call RHOVAL, iatom: 5 Born 0 2.988939345474680E-002 Born 1 2.983515825660020E-002 Born 2 5.436439153102984E-005 Born 3 5.560686946974044E-008 Born 4 3.586197964171714E-011 end RHOVAL call RHOVAL, iatom: 6 Born 0 2.988939345474680E-002 Born 1 2.983515825660020E-002 Born 2 5.436439153102984E-005 Born 3 5.560686946974044E-008 Born 4 3.586197964171714E-011 end RHOVAL call RHOVAL, iatom: 7 Born 0 2.988939345474680E-002 Born 1 2.983515825660020E-002 Born 2 5.436439153102984E-005 Born 3 5.560686946974044E-008 Born 4 3.586197964171714E-011 end RHOVAL call RHOVAL, iatom: 8 Born 0 2.988939345474680E-002 Born 1 2.983515825660020E-002 Born 2 5.436439153102984E-005 Born 3 5.560686946974044E-008 Born 4 3.586197964171714E-011 end RHOVAL call RHOVAL, iatom: 9 Born 0 2.988939345474680E-002 Born 1 2.983515825660020E-002 Born 2 5.436439153102984E-005 Born 3 5.560686946974044E-008 Born 4 3.586197964171714E-011 end RHOVAL call RHOVAL, iatom: 10 Born 0 2.988939345474680E-002 Born 1 2.983515825660020E-002 Born 2 5.436439153102984E-005 Born 3 5.560686946974044E-008 Born 4 3.586197964171714E-011 end RHOVAL call RHOVAL, iatom: 11 Born 0 2.988939345474680E-002 Born 1 2.983515825660020E-002 Born 2 5.436439153102984E-005 Born 3 5.560686946974044E-008 Born 4 3.586197964171714E-011 end RHOVAL call RHOVAL, iatom: 12 Born 0 2.988939345474680E-002 Born 1 2.983515825660020E-002 Born 2 5.436439153102984E-005 Born 3 5.560686946974044E-008 Born 4 3.586197964171714E-011 end RHOVAL call RHOVAL, iatom: 13 Born 0 2.988939345474680E-002 Born 1 2.983515825660020E-002 Born 2 5.436439153102984E-005 Born 3 5.560686946974044E-008 Born 4 3.586197964171714E-011 end RHOVAL [energyloop] Energy ie= 25 call CALCTMAT Born 0 54.6499958365321 Born 1 3.037853538954717E-002 Born 2 5.618004870213095E-005 Born 3 5.795808848358905E-008 Born 4 3.755613129849508E-011 call CALCTMAT call CALCTMAT Born 0 3.043455702245075E-002 Born 1 3.037853538954717E-002 Born 2 5.618004870213095E-005 Born 3 5.795808848358905E-008 Born 4 3.755613129849508E-011 call CALCTMAT call CALCTMAT Born 0 3.043455702245075E-002 Born 1 3.037853538954717E-002 Born 2 5.618004870213095E-005 Born 3 5.795808848358905E-008 Born 4 3.755613129849508E-011 call CALCTMAT call CALCTMAT Born 0 3.043455702245075E-002 Born 1 3.037853538954717E-002 Born 2 5.618004870213095E-005 Born 3 5.795808848358905E-008 Born 4 3.755613129849508E-011 call CALCTMAT call CALCTMAT Born 0 3.043455702245075E-002 Born 1 3.037853538954717E-002 Born 2 5.618004870213095E-005 Born 3 5.795808848358905E-008 Born 4 3.755613129849508E-011 call CALCTMAT call CALCTMAT Born 0 3.043455702245075E-002 Born 1 3.037853538954717E-002 Born 2 5.618004870213095E-005 Born 3 5.795808848358905E-008 Born 4 3.755613129849508E-011 call CALCTMAT call CALCTMAT Born 0 3.043455702245075E-002 Born 1 3.037853538954717E-002 Born 2 5.618004870213095E-005 Born 3 5.795808848358905E-008 Born 4 3.755613129849508E-011 call CALCTMAT call CALCTMAT Born 0 3.043455702245075E-002 Born 1 3.037853538954717E-002 Born 2 5.618004870213095E-005 Born 3 5.795808848358905E-008 Born 4 3.755613129849508E-011 call CALCTMAT call CALCTMAT Born 0 3.043455702245075E-002 Born 1 3.037853538954717E-002 Born 2 5.618004870213095E-005 Born 3 5.795808848358905E-008 Born 4 3.755613129849508E-011 call CALCTMAT call CALCTMAT Born 0 3.043455702245075E-002 Born 1 3.037853538954717E-002 Born 2 5.618004870213095E-005 Born 3 5.795808848358905E-008 Born 4 3.755613129849508E-011 call CALCTMAT call CALCTMAT Born 0 3.043455702245075E-002 Born 1 3.037853538954717E-002 Born 2 5.618004870213095E-005 Born 3 5.795808848358905E-008 Born 4 3.755613129849508E-011 call CALCTMAT call CALCTMAT Born 0 3.043455702245075E-002 Born 1 3.037853538954717E-002 Born 2 5.618004870213095E-005 Born 3 5.795808848358905E-008 Born 4 3.755613129849508E-011 call CALCTMAT call CALCTMAT Born 0 3.043455702245075E-002 Born 1 3.037853538954717E-002 Born 2 5.618004870213095E-005 Born 3 5.795808848358905E-008 Born 4 3.755613129849508E-011 call CALCTMAT call gdyson end call gdyson call RHOVAL, iatom: 1 Born 0 661.736303725330 Born 1 3.037853538954717E-002 Born 2 5.618004870213095E-005 Born 3 5.795808848358905E-008 Born 4 3.755613129849508E-011 end RHOVAL call RHOVAL, iatom: 2 Born 0 3.043455702245075E-002 Born 1 3.037853538954717E-002 Born 2 5.618004870213095E-005 Born 3 5.795808848358905E-008 Born 4 3.755613129849508E-011 end RHOVAL call RHOVAL, iatom: 3 Born 0 3.043455702245075E-002 Born 1 3.037853538954717E-002 Born 2 5.618004870213095E-005 Born 3 5.795808848358905E-008 Born 4 3.755613129849508E-011 end RHOVAL call RHOVAL, iatom: 4 Born 0 3.043455702245075E-002 Born 1 3.037853538954717E-002 Born 2 5.618004870213095E-005 Born 3 5.795808848358905E-008 Born 4 3.755613129849508E-011 end RHOVAL call RHOVAL, iatom: 5 Born 0 3.043455702245075E-002 Born 1 3.037853538954717E-002 Born 2 5.618004870213095E-005 Born 3 5.795808848358905E-008 Born 4 3.755613129849508E-011 end RHOVAL call RHOVAL, iatom: 6 Born 0 3.043455702245075E-002 Born 1 3.037853538954717E-002 Born 2 5.618004870213095E-005 Born 3 5.795808848358905E-008 Born 4 3.755613129849508E-011 end RHOVAL call RHOVAL, iatom: 7 Born 0 3.043455702245075E-002 Born 1 3.037853538954717E-002 Born 2 5.618004870213095E-005 Born 3 5.795808848358905E-008 Born 4 3.755613129849508E-011 end RHOVAL call RHOVAL, iatom: 8 Born 0 3.043455702245075E-002 Born 1 3.037853538954717E-002 Born 2 5.618004870213095E-005 Born 3 5.795808848358905E-008 Born 4 3.755613129849508E-011 end RHOVAL call RHOVAL, iatom: 9 Born 0 3.043455702245075E-002 Born 1 3.037853538954717E-002 Born 2 5.618004870213095E-005 Born 3 5.795808848358905E-008 Born 4 3.755613129849508E-011 end RHOVAL call RHOVAL, iatom: 10 Born 0 3.043455702245075E-002 Born 1 3.037853538954717E-002 Born 2 5.618004870213095E-005 Born 3 5.795808848358905E-008 Born 4 3.755613129849508E-011 end RHOVAL call RHOVAL, iatom: 11 Born 0 3.043455702245075E-002 Born 1 3.037853538954717E-002 Born 2 5.618004870213095E-005 Born 3 5.795808848358905E-008 Born 4 3.755613129849508E-011 end RHOVAL call RHOVAL, iatom: 12 Born 0 3.043455702245075E-002 Born 1 3.037853538954717E-002 Born 2 5.618004870213095E-005 Born 3 5.795808848358905E-008 Born 4 3.755613129849508E-011 end RHOVAL call RHOVAL, iatom: 13 Born 0 3.043455702245075E-002 Born 1 3.037853538954717E-002 Born 2 5.618004870213095E-005 Born 3 5.795808848358905E-008 Born 4 3.755613129849508E-011 end RHOVAL [energyloop] Energy ie= 26 call CALCTMAT Born 0 58.3964595271469 Born 1 3.050127560554604E-002 Born 2 5.722856516389127E-005 Born 3 5.952890017598315E-008 Born 4 3.876467279546841E-011 call CALCTMAT call CALCTMAT Born 0 3.055831530595917E-002 Born 1 3.050127560554604E-002 Born 2 5.722856516389127E-005 Born 3 5.952890017598315E-008 Born 4 3.876467279546841E-011 call CALCTMAT call CALCTMAT Born 0 3.055831530595917E-002 Born 1 3.050127560554604E-002 Born 2 5.722856516389127E-005 Born 3 5.952890017598315E-008 Born 4 3.876467279546841E-011 call CALCTMAT call CALCTMAT Born 0 3.055831530595917E-002 Born 1 3.050127560554604E-002 Born 2 5.722856516389127E-005 Born 3 5.952890017598315E-008 Born 4 3.876467279546841E-011 call CALCTMAT call CALCTMAT Born 0 3.055831530595917E-002 Born 1 3.050127560554604E-002 Born 2 5.722856516389127E-005 Born 3 5.952890017598315E-008 Born 4 3.876467279546841E-011 call CALCTMAT call CALCTMAT Born 0 3.055831530595917E-002 Born 1 3.050127560554604E-002 Born 2 5.722856516389127E-005 Born 3 5.952890017598315E-008 Born 4 3.876467279546841E-011 call CALCTMAT call CALCTMAT Born 0 3.055831530595917E-002 Born 1 3.050127560554604E-002 Born 2 5.722856516389127E-005 Born 3 5.952890017598315E-008 Born 4 3.876467279546841E-011 call CALCTMAT call CALCTMAT Born 0 3.055831530595917E-002 Born 1 3.050127560554604E-002 Born 2 5.722856516389127E-005 Born 3 5.952890017598315E-008 Born 4 3.876467279546841E-011 call CALCTMAT call CALCTMAT Born 0 3.055831530595917E-002 Born 1 3.050127560554604E-002 Born 2 5.722856516389127E-005 Born 3 5.952890017598315E-008 Born 4 3.876467279546841E-011 call CALCTMAT call CALCTMAT Born 0 3.055831530595917E-002 Born 1 3.050127560554604E-002 Born 2 5.722856516389127E-005 Born 3 5.952890017598315E-008 Born 4 3.876467279546841E-011 call CALCTMAT call CALCTMAT Born 0 3.055831530595917E-002 Born 1 3.050127560554604E-002 Born 2 5.722856516389127E-005 Born 3 5.952890017598315E-008 Born 4 3.876467279546841E-011 call CALCTMAT call CALCTMAT Born 0 3.055831530595917E-002 Born 1 3.050127560554604E-002 Born 2 5.722856516389127E-005 Born 3 5.952890017598315E-008 Born 4 3.876467279546841E-011 call CALCTMAT call CALCTMAT Born 0 3.055831530595917E-002 Born 1 3.050127560554604E-002 Born 2 5.722856516389127E-005 Born 3 5.952890017598315E-008 Born 4 3.876467279546841E-011 call CALCTMAT call gdyson end call gdyson call RHOVAL, iatom: 1 Born 0 623.444877823548 Born 1 3.050127560554604E-002 Born 2 5.722856516389127E-005 Born 3 5.952890017598315E-008 Born 4 3.876467279546841E-011 end RHOVAL call RHOVAL, iatom: 2 Born 0 3.055831530595917E-002 Born 1 3.050127560554604E-002 Born 2 5.722856516389127E-005 Born 3 5.952890017598315E-008 Born 4 3.876467279546841E-011 end RHOVAL call RHOVAL, iatom: 3 Born 0 3.055831530595917E-002 Born 1 3.050127560554604E-002 Born 2 5.722856516389127E-005 Born 3 5.952890017598315E-008 Born 4 3.876467279546841E-011 end RHOVAL call RHOVAL, iatom: 4 Born 0 3.055831530595917E-002 Born 1 3.050127560554604E-002 Born 2 5.722856516389127E-005 Born 3 5.952890017598315E-008 Born 4 3.876467279546841E-011 end RHOVAL call RHOVAL, iatom: 5 Born 0 3.055831530595917E-002 Born 1 3.050127560554604E-002 Born 2 5.722856516389127E-005 Born 3 5.952890017598315E-008 Born 4 3.876467279546841E-011 end RHOVAL call RHOVAL, iatom: 6 Born 0 3.055831530595917E-002 Born 1 3.050127560554604E-002 Born 2 5.722856516389127E-005 Born 3 5.952890017598315E-008 Born 4 3.876467279546841E-011 end RHOVAL call RHOVAL, iatom: 7 Born 0 3.055831530595917E-002 Born 1 3.050127560554604E-002 Born 2 5.722856516389127E-005 Born 3 5.952890017598315E-008 Born 4 3.876467279546841E-011 end RHOVAL call RHOVAL, iatom: 8 Born 0 3.055831530595917E-002 Born 1 3.050127560554604E-002 Born 2 5.722856516389127E-005 Born 3 5.952890017598315E-008 Born 4 3.876467279546841E-011 end RHOVAL call RHOVAL, iatom: 9 Born 0 3.055831530595917E-002 Born 1 3.050127560554604E-002 Born 2 5.722856516389127E-005 Born 3 5.952890017598315E-008 Born 4 3.876467279546841E-011 end RHOVAL call RHOVAL, iatom: 10 Born 0 3.055831530595917E-002 Born 1 3.050127560554604E-002 Born 2 5.722856516389127E-005 Born 3 5.952890017598315E-008 Born 4 3.876467279546841E-011 end RHOVAL call RHOVAL, iatom: 11 Born 0 3.055831530595917E-002 Born 1 3.050127560554604E-002 Born 2 5.722856516389127E-005 Born 3 5.952890017598315E-008 Born 4 3.876467279546841E-011 end RHOVAL call RHOVAL, iatom: 12 Born 0 3.055831530595917E-002 Born 1 3.050127560554604E-002 Born 2 5.722856516389127E-005 Born 3 5.952890017598315E-008 Born 4 3.876467279546841E-011 end RHOVAL call RHOVAL, iatom: 13 Born 0 3.055831530595917E-002 Born 1 3.050127560554604E-002 Born 2 5.722856516389127E-005 Born 3 5.952890017598315E-008 Born 4 3.876467279546841E-011 end RHOVAL [energyloop] Energy ie= 27 call CALCTMAT Born 0 58.6365690380879 Born 1 3.014843809510915E-002 Born 2 5.735297869947009E-005 Born 3 6.012417344403452E-008 Born 4 3.933865100277427E-011 call CALCTMAT call CALCTMAT Born 0 3.020557268300526E-002 Born 1 3.014843809510915E-002 Born 2 5.735297869947009E-005 Born 3 6.012417344403452E-008 Born 4 3.933865100277427E-011 call CALCTMAT call CALCTMAT Born 0 3.020557268300526E-002 Born 1 3.014843809510915E-002 Born 2 5.735297869947009E-005 Born 3 6.012417344403452E-008 Born 4 3.933865100277427E-011 call CALCTMAT call CALCTMAT Born 0 3.020557268300526E-002 Born 1 3.014843809510915E-002 Born 2 5.735297869947009E-005 Born 3 6.012417344403452E-008 Born 4 3.933865100277427E-011 call CALCTMAT call CALCTMAT Born 0 3.020557268300526E-002 Born 1 3.014843809510915E-002 Born 2 5.735297869947009E-005 Born 3 6.012417344403452E-008 Born 4 3.933865100277427E-011 call CALCTMAT call CALCTMAT Born 0 3.020557268300526E-002 Born 1 3.014843809510915E-002 Born 2 5.735297869947009E-005 Born 3 6.012417344403452E-008 Born 4 3.933865100277427E-011 call CALCTMAT call CALCTMAT Born 0 3.020557268300526E-002 Born 1 3.014843809510915E-002 Born 2 5.735297869947009E-005 Born 3 6.012417344403452E-008 Born 4 3.933865100277427E-011 call CALCTMAT call CALCTMAT Born 0 3.020557268300526E-002 Born 1 3.014843809510915E-002 Born 2 5.735297869947009E-005 Born 3 6.012417344403452E-008 Born 4 3.933865100277427E-011 call CALCTMAT call CALCTMAT Born 0 3.020557268300526E-002 Born 1 3.014843809510915E-002 Born 2 5.735297869947009E-005 Born 3 6.012417344403452E-008 Born 4 3.933865100277427E-011 call CALCTMAT call CALCTMAT Born 0 3.020557268300526E-002 Born 1 3.014843809510915E-002 Born 2 5.735297869947009E-005 Born 3 6.012417344403452E-008 Born 4 3.933865100277427E-011 call CALCTMAT call CALCTMAT Born 0 3.020557268300526E-002 Born 1 3.014843809510915E-002 Born 2 5.735297869947009E-005 Born 3 6.012417344403452E-008 Born 4 3.933865100277427E-011 call CALCTMAT call CALCTMAT Born 0 3.020557268300526E-002 Born 1 3.014843809510915E-002 Born 2 5.735297869947009E-005 Born 3 6.012417344403452E-008 Born 4 3.933865100277427E-011 call CALCTMAT call CALCTMAT Born 0 3.020557268300526E-002 Born 1 3.014843809510915E-002 Born 2 5.735297869947009E-005 Born 3 6.012417344403452E-008 Born 4 3.933865100277427E-011 call CALCTMAT call gdyson end call gdyson call RHOVAL, iatom: 1 Born 0 581.042068135350 Born 1 3.014843809510915E-002 Born 2 5.735297869947009E-005 Born 3 6.012417344403452E-008 Born 4 3.933865100277427E-011 end RHOVAL call RHOVAL, iatom: 2 Born 0 3.020557268300526E-002 Born 1 3.014843809510915E-002 Born 2 5.735297869947009E-005 Born 3 6.012417344403452E-008 Born 4 3.933865100277427E-011 end RHOVAL call RHOVAL, iatom: 3 Born 0 3.020557268300526E-002 Born 1 3.014843809510915E-002 Born 2 5.735297869947009E-005 Born 3 6.012417344403452E-008 Born 4 3.933865100277427E-011 end RHOVAL call RHOVAL, iatom: 4 Born 0 3.020557268300526E-002 Born 1 3.014843809510915E-002 Born 2 5.735297869947009E-005 Born 3 6.012417344403452E-008 Born 4 3.933865100277427E-011 end RHOVAL call RHOVAL, iatom: 5 Born 0 3.020557268300526E-002 Born 1 3.014843809510915E-002 Born 2 5.735297869947009E-005 Born 3 6.012417344403452E-008 Born 4 3.933865100277427E-011 end RHOVAL call RHOVAL, iatom: 6 Born 0 3.020557268300526E-002 Born 1 3.014843809510915E-002 Born 2 5.735297869947009E-005 Born 3 6.012417344403452E-008 Born 4 3.933865100277427E-011 end RHOVAL call RHOVAL, iatom: 7 Born 0 3.020557268300526E-002 Born 1 3.014843809510915E-002 Born 2 5.735297869947009E-005 Born 3 6.012417344403452E-008 Born 4 3.933865100277427E-011 end RHOVAL call RHOVAL, iatom: 8 Born 0 3.020557268300526E-002 Born 1 3.014843809510915E-002 Born 2 5.735297869947009E-005 Born 3 6.012417344403452E-008 Born 4 3.933865100277427E-011 end RHOVAL call RHOVAL, iatom: 9 Born 0 3.020557268300526E-002 Born 1 3.014843809510915E-002 Born 2 5.735297869947009E-005 Born 3 6.012417344403452E-008 Born 4 3.933865100277427E-011 end RHOVAL call RHOVAL, iatom: 10 Born 0 3.020557268300526E-002 Born 1 3.014843809510915E-002 Born 2 5.735297869947009E-005 Born 3 6.012417344403452E-008 Born 4 3.933865100277427E-011 end RHOVAL call RHOVAL, iatom: 11 Born 0 3.020557268300526E-002 Born 1 3.014843809510915E-002 Born 2 5.735297869947009E-005 Born 3 6.012417344403452E-008 Born 4 3.933865100277427E-011 end RHOVAL call RHOVAL, iatom: 12 Born 0 3.020557268300526E-002 Born 1 3.014843809510915E-002 Born 2 5.735297869947009E-005 Born 3 6.012417344403452E-008 Born 4 3.933865100277427E-011 end RHOVAL call RHOVAL, iatom: 13 Born 0 3.020557268300526E-002 Born 1 3.014843809510915E-002 Born 2 5.735297869947009E-005 Born 3 6.012417344403452E-008 Born 4 3.933865100277427E-011 end RHOVAL [energyloop] Energy ie= 28 call CALCTMAT Born 0 55.0675155689021 Born 1 2.938505878222279E-002 Born 2 5.662183839575103E-005 Born 3 5.978261517786488E-008 Born 4 3.927798695904119E-011 call CALCTMAT call CALCTMAT Born 0 2.944143563231039E-002 Born 1 2.938505878222279E-002 Born 2 5.662183839575103E-005 Born 3 5.978261517786488E-008 Born 4 3.927798695904119E-011 call CALCTMAT call CALCTMAT Born 0 2.944143563231039E-002 Born 1 2.938505878222279E-002 Born 2 5.662183839575103E-005 Born 3 5.978261517786488E-008 Born 4 3.927798695904119E-011 call CALCTMAT call CALCTMAT Born 0 2.944143563231039E-002 Born 1 2.938505878222279E-002 Born 2 5.662183839575103E-005 Born 3 5.978261517786488E-008 Born 4 3.927798695904119E-011 call CALCTMAT call CALCTMAT Born 0 2.944143563231039E-002 Born 1 2.938505878222279E-002 Born 2 5.662183839575103E-005 Born 3 5.978261517786488E-008 Born 4 3.927798695904119E-011 call CALCTMAT call CALCTMAT Born 0 2.944143563231039E-002 Born 1 2.938505878222279E-002 Born 2 5.662183839575103E-005 Born 3 5.978261517786488E-008 Born 4 3.927798695904119E-011 call CALCTMAT call CALCTMAT Born 0 2.944143563231039E-002 Born 1 2.938505878222279E-002 Born 2 5.662183839575103E-005 Born 3 5.978261517786488E-008 Born 4 3.927798695904119E-011 call CALCTMAT call CALCTMAT Born 0 2.944143563231039E-002 Born 1 2.938505878222279E-002 Born 2 5.662183839575103E-005 Born 3 5.978261517786488E-008 Born 4 3.927798695904119E-011 call CALCTMAT call CALCTMAT Born 0 2.944143563231039E-002 Born 1 2.938505878222279E-002 Born 2 5.662183839575103E-005 Born 3 5.978261517786488E-008 Born 4 3.927798695904119E-011 call CALCTMAT call CALCTMAT Born 0 2.944143563231039E-002 Born 1 2.938505878222279E-002 Born 2 5.662183839575103E-005 Born 3 5.978261517786488E-008 Born 4 3.927798695904119E-011 call CALCTMAT call CALCTMAT Born 0 2.944143563231039E-002 Born 1 2.938505878222279E-002 Born 2 5.662183839575103E-005 Born 3 5.978261517786488E-008 Born 4 3.927798695904119E-011 call CALCTMAT call CALCTMAT Born 0 2.944143563231039E-002 Born 1 2.938505878222279E-002 Born 2 5.662183839575103E-005 Born 3 5.978261517786488E-008 Born 4 3.927798695904119E-011 call CALCTMAT call CALCTMAT Born 0 2.944143563231039E-002 Born 1 2.938505878222279E-002 Born 2 5.662183839575103E-005 Born 3 5.978261517786488E-008 Born 4 3.927798695904119E-011 call CALCTMAT call gdyson end call gdyson call RHOVAL, iatom: 1 Born 0 537.587111289866 Born 1 2.938505878222279E-002 Born 2 5.662183839575103E-005 Born 3 5.978261517786488E-008 Born 4 3.927798695904119E-011 end RHOVAL call RHOVAL, iatom: 2 Born 0 2.944143563231039E-002 Born 1 2.938505878222279E-002 Born 2 5.662183839575103E-005 Born 3 5.978261517786488E-008 Born 4 3.927798695904119E-011 end RHOVAL call RHOVAL, iatom: 3 Born 0 2.944143563231039E-002 Born 1 2.938505878222279E-002 Born 2 5.662183839575103E-005 Born 3 5.978261517786488E-008 Born 4 3.927798695904119E-011 end RHOVAL call RHOVAL, iatom: 4 Born 0 2.944143563231039E-002 Born 1 2.938505878222279E-002 Born 2 5.662183839575103E-005 Born 3 5.978261517786488E-008 Born 4 3.927798695904119E-011 end RHOVAL call RHOVAL, iatom: 5 Born 0 2.944143563231039E-002 Born 1 2.938505878222279E-002 Born 2 5.662183839575103E-005 Born 3 5.978261517786488E-008 Born 4 3.927798695904119E-011 end RHOVAL call RHOVAL, iatom: 6 Born 0 2.944143563231039E-002 Born 1 2.938505878222279E-002 Born 2 5.662183839575103E-005 Born 3 5.978261517786488E-008 Born 4 3.927798695904119E-011 end RHOVAL call RHOVAL, iatom: 7 Born 0 2.944143563231039E-002 Born 1 2.938505878222279E-002 Born 2 5.662183839575103E-005 Born 3 5.978261517786488E-008 Born 4 3.927798695904119E-011 end RHOVAL call RHOVAL, iatom: 8 Born 0 2.944143563231039E-002 Born 1 2.938505878222279E-002 Born 2 5.662183839575103E-005 Born 3 5.978261517786488E-008 Born 4 3.927798695904119E-011 end RHOVAL call RHOVAL, iatom: 9 Born 0 2.944143563231039E-002 Born 1 2.938505878222279E-002 Born 2 5.662183839575103E-005 Born 3 5.978261517786488E-008 Born 4 3.927798695904119E-011 end RHOVAL call RHOVAL, iatom: 10 Born 0 2.944143563231039E-002 Born 1 2.938505878222279E-002 Born 2 5.662183839575103E-005 Born 3 5.978261517786488E-008 Born 4 3.927798695904119E-011 end RHOVAL call RHOVAL, iatom: 11 Born 0 2.944143563231039E-002 Born 1 2.938505878222279E-002 Born 2 5.662183839575103E-005 Born 3 5.978261517786488E-008 Born 4 3.927798695904119E-011 end RHOVAL call RHOVAL, iatom: 12 Born 0 2.944143563231039E-002 Born 1 2.938505878222279E-002 Born 2 5.662183839575103E-005 Born 3 5.978261517786488E-008 Born 4 3.927798695904119E-011 end RHOVAL call RHOVAL, iatom: 13 Born 0 2.944143563231039E-002 Born 1 2.938505878222279E-002 Born 2 5.662183839575103E-005 Born 3 5.978261517786488E-008 Born 4 3.927798695904119E-011 end RHOVAL [energyloop] Energy ie= 29 call CALCTMAT Born 0 48.3450769069708 Born 1 2.837397264435167E-002 Born 2 5.530474461003980E-005 Born 3 5.876191279799924E-008 Born 4 3.874063491578931E-011 call CALCTMAT call CALCTMAT Born 0 2.842901003219037E-002 Born 1 2.837397264435167E-002 Born 2 5.530474461003980E-005 Born 3 5.876191279799924E-008 Born 4 3.874063491578931E-011 call CALCTMAT call CALCTMAT Born 0 2.842901003219037E-002 Born 1 2.837397264435167E-002 Born 2 5.530474461003980E-005 Born 3 5.876191279799924E-008 Born 4 3.874063491578931E-011 call CALCTMAT call CALCTMAT Born 0 2.842901003219037E-002 Born 1 2.837397264435167E-002 Born 2 5.530474461003980E-005 Born 3 5.876191279799924E-008 Born 4 3.874063491578931E-011 call CALCTMAT call CALCTMAT Born 0 2.842901003219037E-002 Born 1 2.837397264435167E-002 Born 2 5.530474461003980E-005 Born 3 5.876191279799924E-008 Born 4 3.874063491578931E-011 call CALCTMAT call CALCTMAT Born 0 2.842901003219037E-002 Born 1 2.837397264435167E-002 Born 2 5.530474461003980E-005 Born 3 5.876191279799924E-008 Born 4 3.874063491578931E-011 call CALCTMAT call CALCTMAT Born 0 2.842901003219037E-002 Born 1 2.837397264435167E-002 Born 2 5.530474461003980E-005 Born 3 5.876191279799924E-008 Born 4 3.874063491578931E-011 call CALCTMAT call CALCTMAT Born 0 2.842901003219037E-002 Born 1 2.837397264435167E-002 Born 2 5.530474461003980E-005 Born 3 5.876191279799924E-008 Born 4 3.874063491578931E-011 call CALCTMAT call CALCTMAT Born 0 2.842901003219037E-002 Born 1 2.837397264435167E-002 Born 2 5.530474461003980E-005 Born 3 5.876191279799924E-008 Born 4 3.874063491578931E-011 call CALCTMAT call CALCTMAT Born 0 2.842901003219037E-002 Born 1 2.837397264435167E-002 Born 2 5.530474461003980E-005 Born 3 5.876191279799924E-008 Born 4 3.874063491578931E-011 call CALCTMAT call CALCTMAT Born 0 2.842901003219037E-002 Born 1 2.837397264435167E-002 Born 2 5.530474461003980E-005 Born 3 5.876191279799924E-008 Born 4 3.874063491578931E-011 call CALCTMAT call CALCTMAT Born 0 2.842901003219037E-002 Born 1 2.837397264435167E-002 Born 2 5.530474461003980E-005 Born 3 5.876191279799924E-008 Born 4 3.874063491578931E-011 call CALCTMAT call CALCTMAT Born 0 2.842901003219037E-002 Born 1 2.837397264435167E-002 Born 2 5.530474461003980E-005 Born 3 5.876191279799924E-008 Born 4 3.874063491578931E-011 call CALCTMAT call gdyson end call gdyson call RHOVAL, iatom: 1 Born 0 496.811685396006 Born 1 2.837397264435167E-002 Born 2 5.530474461003980E-005 Born 3 5.876191279799924E-008 Born 4 3.874063491578931E-011 end RHOVAL call RHOVAL, iatom: 2 Born 0 2.842901003219037E-002 Born 1 2.837397264435167E-002 Born 2 5.530474461003980E-005 Born 3 5.876191279799924E-008 Born 4 3.874063491578931E-011 end RHOVAL call RHOVAL, iatom: 3 Born 0 2.842901003219037E-002 Born 1 2.837397264435167E-002 Born 2 5.530474461003980E-005 Born 3 5.876191279799924E-008 Born 4 3.874063491578931E-011 end RHOVAL call RHOVAL, iatom: 4 Born 0 2.842901003219037E-002 Born 1 2.837397264435167E-002 Born 2 5.530474461003980E-005 Born 3 5.876191279799924E-008 Born 4 3.874063491578931E-011 end RHOVAL call RHOVAL, iatom: 5 Born 0 2.842901003219037E-002 Born 1 2.837397264435167E-002 Born 2 5.530474461003980E-005 Born 3 5.876191279799924E-008 Born 4 3.874063491578931E-011 end RHOVAL call RHOVAL, iatom: 6 Born 0 2.842901003219037E-002 Born 1 2.837397264435167E-002 Born 2 5.530474461003980E-005 Born 3 5.876191279799924E-008 Born 4 3.874063491578931E-011 end RHOVAL call RHOVAL, iatom: 7 Born 0 2.842901003219037E-002 Born 1 2.837397264435167E-002 Born 2 5.530474461003980E-005 Born 3 5.876191279799924E-008 Born 4 3.874063491578931E-011 end RHOVAL call RHOVAL, iatom: 8 Born 0 2.842901003219037E-002 Born 1 2.837397264435167E-002 Born 2 5.530474461003980E-005 Born 3 5.876191279799924E-008 Born 4 3.874063491578931E-011 end RHOVAL call RHOVAL, iatom: 9 Born 0 2.842901003219037E-002 Born 1 2.837397264435167E-002 Born 2 5.530474461003980E-005 Born 3 5.876191279799924E-008 Born 4 3.874063491578931E-011 end RHOVAL call RHOVAL, iatom: 10 Born 0 2.842901003219037E-002 Born 1 2.837397264435167E-002 Born 2 5.530474461003980E-005 Born 3 5.876191279799924E-008 Born 4 3.874063491578931E-011 end RHOVAL call RHOVAL, iatom: 11 Born 0 2.842901003219037E-002 Born 1 2.837397264435167E-002 Born 2 5.530474461003980E-005 Born 3 5.876191279799924E-008 Born 4 3.874063491578931E-011 end RHOVAL call RHOVAL, iatom: 12 Born 0 2.842901003219037E-002 Born 1 2.837397264435167E-002 Born 2 5.530474461003980E-005 Born 3 5.876191279799924E-008 Born 4 3.874063491578931E-011 end RHOVAL call RHOVAL, iatom: 13 Born 0 2.842901003219037E-002 Born 1 2.837397264435167E-002 Born 2 5.530474461003980E-005 Born 3 5.876191279799924E-008 Born 4 3.874063491578931E-011 end RHOVAL [energyloop] Energy ie= 30 call CALCTMAT Born 0 39.6682244867229 Born 1 2.731009871496214E-002 Born 2 5.375548961263260E-005 Born 3 5.742148064623417E-008 Born 4 3.797608751303259E-011 call CALCTMAT call CALCTMAT Born 0 2.736356918135368E-002 Born 1 2.731009871496214E-002 Born 2 5.375548961263260E-005 Born 3 5.742148064623417E-008 Born 4 3.797608751303259E-011 call CALCTMAT call CALCTMAT Born 0 2.736356918135368E-002 Born 1 2.731009871496214E-002 Born 2 5.375548961263260E-005 Born 3 5.742148064623417E-008 Born 4 3.797608751303259E-011 call CALCTMAT call CALCTMAT Born 0 2.736356918135368E-002 Born 1 2.731009871496214E-002 Born 2 5.375548961263260E-005 Born 3 5.742148064623417E-008 Born 4 3.797608751303259E-011 call CALCTMAT call CALCTMAT Born 0 2.736356918135368E-002 Born 1 2.731009871496214E-002 Born 2 5.375548961263260E-005 Born 3 5.742148064623417E-008 Born 4 3.797608751303259E-011 call CALCTMAT call CALCTMAT Born 0 2.736356918135368E-002 Born 1 2.731009871496214E-002 Born 2 5.375548961263260E-005 Born 3 5.742148064623417E-008 Born 4 3.797608751303259E-011 call CALCTMAT call CALCTMAT Born 0 2.736356918135368E-002 Born 1 2.731009871496214E-002 Born 2 5.375548961263260E-005 Born 3 5.742148064623417E-008 Born 4 3.797608751303259E-011 call CALCTMAT call CALCTMAT Born 0 2.736356918135368E-002 Born 1 2.731009871496214E-002 Born 2 5.375548961263260E-005 Born 3 5.742148064623417E-008 Born 4 3.797608751303259E-011 call CALCTMAT call CALCTMAT Born 0 2.736356918135368E-002 Born 1 2.731009871496214E-002 Born 2 5.375548961263260E-005 Born 3 5.742148064623417E-008 Born 4 3.797608751303259E-011 call CALCTMAT call CALCTMAT Born 0 2.736356918135368E-002 Born 1 2.731009871496214E-002 Born 2 5.375548961263260E-005 Born 3 5.742148064623417E-008 Born 4 3.797608751303259E-011 call CALCTMAT call CALCTMAT Born 0 2.736356918135368E-002 Born 1 2.731009871496214E-002 Born 2 5.375548961263260E-005 Born 3 5.742148064623417E-008 Born 4 3.797608751303259E-011 call CALCTMAT call CALCTMAT Born 0 2.736356918135368E-002 Born 1 2.731009871496214E-002 Born 2 5.375548961263260E-005 Born 3 5.742148064623417E-008 Born 4 3.797608751303259E-011 call CALCTMAT call CALCTMAT Born 0 2.736356918135368E-002 Born 1 2.731009871496214E-002 Born 2 5.375548961263260E-005 Born 3 5.742148064623417E-008 Born 4 3.797608751303259E-011 call CALCTMAT call gdyson end call gdyson call RHOVAL, iatom: 1 Born 0 461.829565361811 Born 1 2.731009871496214E-002 Born 2 5.375548961263260E-005 Born 3 5.742148064623417E-008 Born 4 3.797608751303259E-011 end RHOVAL call RHOVAL, iatom: 2 Born 0 2.736356918135368E-002 Born 1 2.731009871496214E-002 Born 2 5.375548961263260E-005 Born 3 5.742148064623417E-008 Born 4 3.797608751303259E-011 end RHOVAL call RHOVAL, iatom: 3 Born 0 2.736356918135368E-002 Born 1 2.731009871496214E-002 Born 2 5.375548961263260E-005 Born 3 5.742148064623417E-008 Born 4 3.797608751303259E-011 end RHOVAL call RHOVAL, iatom: 4 Born 0 2.736356918135368E-002 Born 1 2.731009871496214E-002 Born 2 5.375548961263260E-005 Born 3 5.742148064623417E-008 Born 4 3.797608751303259E-011 end RHOVAL call RHOVAL, iatom: 5 Born 0 2.736356918135368E-002 Born 1 2.731009871496214E-002 Born 2 5.375548961263260E-005 Born 3 5.742148064623417E-008 Born 4 3.797608751303259E-011 end RHOVAL call RHOVAL, iatom: 6 Born 0 2.736356918135368E-002 Born 1 2.731009871496214E-002 Born 2 5.375548961263260E-005 Born 3 5.742148064623417E-008 Born 4 3.797608751303259E-011 end RHOVAL call RHOVAL, iatom: 7 Born 0 2.736356918135368E-002 Born 1 2.731009871496214E-002 Born 2 5.375548961263260E-005 Born 3 5.742148064623417E-008 Born 4 3.797608751303259E-011 end RHOVAL call RHOVAL, iatom: 8 Born 0 2.736356918135368E-002 Born 1 2.731009871496214E-002 Born 2 5.375548961263260E-005 Born 3 5.742148064623417E-008 Born 4 3.797608751303259E-011 end RHOVAL call RHOVAL, iatom: 9 Born 0 2.736356918135368E-002 Born 1 2.731009871496214E-002 Born 2 5.375548961263260E-005 Born 3 5.742148064623417E-008 Born 4 3.797608751303259E-011 end RHOVAL call RHOVAL, iatom: 10 Born 0 2.736356918135368E-002 Born 1 2.731009871496214E-002 Born 2 5.375548961263260E-005 Born 3 5.742148064623417E-008 Born 4 3.797608751303259E-011 end RHOVAL call RHOVAL, iatom: 11 Born 0 2.736356918135368E-002 Born 1 2.731009871496214E-002 Born 2 5.375548961263260E-005 Born 3 5.742148064623417E-008 Born 4 3.797608751303259E-011 end RHOVAL call RHOVAL, iatom: 12 Born 0 2.736356918135368E-002 Born 1 2.731009871496214E-002 Born 2 5.375548961263260E-005 Born 3 5.742148064623417E-008 Born 4 3.797608751303259E-011 end RHOVAL call RHOVAL, iatom: 13 Born 0 2.736356918135368E-002 Born 1 2.731009871496214E-002 Born 2 5.375548961263260E-005 Born 3 5.742148064623417E-008 Born 4 3.797608751303259E-011 end RHOVAL [energyloop] Energy ie= 31 call CALCTMAT Born 0 30.1850920837202 Born 1 2.636149413037318E-002 Born 2 5.229585793527682E-005 Born 3 5.609867899462841E-008 Born 4 3.719829050204460E-011 call CALCTMAT call CALCTMAT Born 0 2.641349190685838E-002 Born 1 2.636149413037318E-002 Born 2 5.229585793527682E-005 Born 3 5.609867899462841E-008 Born 4 3.719829050204460E-011 call CALCTMAT call CALCTMAT Born 0 2.641349190685838E-002 Born 1 2.636149413037318E-002 Born 2 5.229585793527682E-005 Born 3 5.609867899462841E-008 Born 4 3.719829050204460E-011 call CALCTMAT call CALCTMAT Born 0 2.641349190685838E-002 Born 1 2.636149413037318E-002 Born 2 5.229585793527682E-005 Born 3 5.609867899462841E-008 Born 4 3.719829050204460E-011 call CALCTMAT call CALCTMAT Born 0 2.641349190685838E-002 Born 1 2.636149413037318E-002 Born 2 5.229585793527682E-005 Born 3 5.609867899462841E-008 Born 4 3.719829050204460E-011 call CALCTMAT call CALCTMAT Born 0 2.641349190685838E-002 Born 1 2.636149413037318E-002 Born 2 5.229585793527682E-005 Born 3 5.609867899462841E-008 Born 4 3.719829050204460E-011 call CALCTMAT call CALCTMAT Born 0 2.641349190685838E-002 Born 1 2.636149413037318E-002 Born 2 5.229585793527682E-005 Born 3 5.609867899462841E-008 Born 4 3.719829050204460E-011 call CALCTMAT call CALCTMAT Born 0 2.641349190685838E-002 Born 1 2.636149413037318E-002 Born 2 5.229585793527682E-005 Born 3 5.609867899462841E-008 Born 4 3.719829050204460E-011 call CALCTMAT call CALCTMAT Born 0 2.641349190685838E-002 Born 1 2.636149413037318E-002 Born 2 5.229585793527682E-005 Born 3 5.609867899462841E-008 Born 4 3.719829050204460E-011 call CALCTMAT call CALCTMAT Born 0 2.641349190685838E-002 Born 1 2.636149413037318E-002 Born 2 5.229585793527682E-005 Born 3 5.609867899462841E-008 Born 4 3.719829050204460E-011 call CALCTMAT call CALCTMAT Born 0 2.641349190685838E-002 Born 1 2.636149413037318E-002 Born 2 5.229585793527682E-005 Born 3 5.609867899462841E-008 Born 4 3.719829050204460E-011 call CALCTMAT call CALCTMAT Born 0 2.641349190685838E-002 Born 1 2.636149413037318E-002 Born 2 5.229585793527682E-005 Born 3 5.609867899462841E-008 Born 4 3.719829050204460E-011 call CALCTMAT call CALCTMAT Born 0 2.641349190685838E-002 Born 1 2.636149413037318E-002 Born 2 5.229585793527682E-005 Born 3 5.609867899462841E-008 Born 4 3.719829050204460E-011 call CALCTMAT call gdyson end call gdyson call RHOVAL, iatom: 1 Born 0 434.502313707046 Born 1 2.636149413037318E-002 Born 2 5.229585793527682E-005 Born 3 5.609867899462841E-008 Born 4 3.719829050204460E-011 end RHOVAL call RHOVAL, iatom: 2 Born 0 2.641349190685838E-002 Born 1 2.636149413037318E-002 Born 2 5.229585793527682E-005 Born 3 5.609867899462841E-008 Born 4 3.719829050204460E-011 end RHOVAL call RHOVAL, iatom: 3 Born 0 2.641349190685838E-002 Born 1 2.636149413037318E-002 Born 2 5.229585793527682E-005 Born 3 5.609867899462841E-008 Born 4 3.719829050204460E-011 end RHOVAL call RHOVAL, iatom: 4 Born 0 2.641349190685838E-002 Born 1 2.636149413037318E-002 Born 2 5.229585793527682E-005 Born 3 5.609867899462841E-008 Born 4 3.719829050204460E-011 end RHOVAL call RHOVAL, iatom: 5 Born 0 2.641349190685838E-002 Born 1 2.636149413037318E-002 Born 2 5.229585793527682E-005 Born 3 5.609867899462841E-008 Born 4 3.719829050204460E-011 end RHOVAL call RHOVAL, iatom: 6 Born 0 2.641349190685838E-002 Born 1 2.636149413037318E-002 Born 2 5.229585793527682E-005 Born 3 5.609867899462841E-008 Born 4 3.719829050204460E-011 end RHOVAL call RHOVAL, iatom: 7 Born 0 2.641349190685838E-002 Born 1 2.636149413037318E-002 Born 2 5.229585793527682E-005 Born 3 5.609867899462841E-008 Born 4 3.719829050204460E-011 end RHOVAL call RHOVAL, iatom: 8 Born 0 2.641349190685838E-002 Born 1 2.636149413037318E-002 Born 2 5.229585793527682E-005 Born 3 5.609867899462841E-008 Born 4 3.719829050204460E-011 end RHOVAL call RHOVAL, iatom: 9 Born 0 2.641349190685838E-002 Born 1 2.636149413037318E-002 Born 2 5.229585793527682E-005 Born 3 5.609867899462841E-008 Born 4 3.719829050204460E-011 end RHOVAL call RHOVAL, iatom: 10 Born 0 2.641349190685838E-002 Born 1 2.636149413037318E-002 Born 2 5.229585793527682E-005 Born 3 5.609867899462841E-008 Born 4 3.719829050204460E-011 end RHOVAL call RHOVAL, iatom: 11 Born 0 2.641349190685838E-002 Born 1 2.636149413037318E-002 Born 2 5.229585793527682E-005 Born 3 5.609867899462841E-008 Born 4 3.719829050204460E-011 end RHOVAL call RHOVAL, iatom: 12 Born 0 2.641349190685838E-002 Born 1 2.636149413037318E-002 Born 2 5.229585793527682E-005 Born 3 5.609867899462841E-008 Born 4 3.719829050204460E-011 end RHOVAL call RHOVAL, iatom: 13 Born 0 2.641349190685838E-002 Born 1 2.636149413037318E-002 Born 2 5.229585793527682E-005 Born 3 5.609867899462841E-008 Born 4 3.719829050204460E-011 end RHOVAL [energyloop] Energy ie= 32 call CALCTMAT Born 0 20.6410330003150 Born 1 2.564474066101645E-002 Born 2 5.115917699182854E-005 Born 3 5.504404787767919E-008 Born 4 3.655522748215002E-011 call CALCTMAT call CALCTMAT Born 0 2.569559299372177E-002 Born 1 2.564474066101645E-002 Born 2 5.115917699182854E-005 Born 3 5.504404787767919E-008 Born 4 3.655522748215002E-011 call CALCTMAT call CALCTMAT Born 0 2.569559299372177E-002 Born 1 2.564474066101645E-002 Born 2 5.115917699182854E-005 Born 3 5.504404787767919E-008 Born 4 3.655522748215002E-011 call CALCTMAT call CALCTMAT Born 0 2.569559299372177E-002 Born 1 2.564474066101645E-002 Born 2 5.115917699182854E-005 Born 3 5.504404787767919E-008 Born 4 3.655522748215002E-011 call CALCTMAT call CALCTMAT Born 0 2.569559299372177E-002 Born 1 2.564474066101645E-002 Born 2 5.115917699182854E-005 Born 3 5.504404787767919E-008 Born 4 3.655522748215002E-011 call CALCTMAT call CALCTMAT Born 0 2.569559299372177E-002 Born 1 2.564474066101645E-002 Born 2 5.115917699182854E-005 Born 3 5.504404787767919E-008 Born 4 3.655522748215002E-011 call CALCTMAT call CALCTMAT Born 0 2.569559299372177E-002 Born 1 2.564474066101645E-002 Born 2 5.115917699182854E-005 Born 3 5.504404787767919E-008 Born 4 3.655522748215002E-011 call CALCTMAT call CALCTMAT Born 0 2.569559299372177E-002 Born 1 2.564474066101645E-002 Born 2 5.115917699182854E-005 Born 3 5.504404787767919E-008 Born 4 3.655522748215002E-011 call CALCTMAT call CALCTMAT Born 0 2.569559299372177E-002 Born 1 2.564474066101645E-002 Born 2 5.115917699182854E-005 Born 3 5.504404787767919E-008 Born 4 3.655522748215002E-011 call CALCTMAT call CALCTMAT Born 0 2.569559299372177E-002 Born 1 2.564474066101645E-002 Born 2 5.115917699182854E-005 Born 3 5.504404787767919E-008 Born 4 3.655522748215002E-011 call CALCTMAT call CALCTMAT Born 0 2.569559299372177E-002 Born 1 2.564474066101645E-002 Born 2 5.115917699182854E-005 Born 3 5.504404787767919E-008 Born 4 3.655522748215002E-011 call CALCTMAT call CALCTMAT Born 0 2.569559299372177E-002 Born 1 2.564474066101645E-002 Born 2 5.115917699182854E-005 Born 3 5.504404787767919E-008 Born 4 3.655522748215002E-011 call CALCTMAT call CALCTMAT Born 0 2.569559299372177E-002 Born 1 2.564474066101645E-002 Born 2 5.115917699182854E-005 Born 3 5.504404787767919E-008 Born 4 3.655522748215002E-011 call CALCTMAT call gdyson end call gdyson call RHOVAL, iatom: 1 Born 0 415.565746836884 Born 1 2.564474066101645E-002 Born 2 5.115917699182854E-005 Born 3 5.504404787767919E-008 Born 4 3.655522748215002E-011 end RHOVAL call RHOVAL, iatom: 2 Born 0 2.569559299372177E-002 Born 1 2.564474066101645E-002 Born 2 5.115917699182854E-005 Born 3 5.504404787767919E-008 Born 4 3.655522748215002E-011 end RHOVAL call RHOVAL, iatom: 3 Born 0 2.569559299372177E-002 Born 1 2.564474066101645E-002 Born 2 5.115917699182854E-005 Born 3 5.504404787767919E-008 Born 4 3.655522748215002E-011 end RHOVAL call RHOVAL, iatom: 4 Born 0 2.569559299372177E-002 Born 1 2.564474066101645E-002 Born 2 5.115917699182854E-005 Born 3 5.504404787767919E-008 Born 4 3.655522748215002E-011 end RHOVAL call RHOVAL, iatom: 5 Born 0 2.569559299372177E-002 Born 1 2.564474066101645E-002 Born 2 5.115917699182854E-005 Born 3 5.504404787767919E-008 Born 4 3.655522748215002E-011 end RHOVAL call RHOVAL, iatom: 6 Born 0 2.569559299372177E-002 Born 1 2.564474066101645E-002 Born 2 5.115917699182854E-005 Born 3 5.504404787767919E-008 Born 4 3.655522748215002E-011 end RHOVAL call RHOVAL, iatom: 7 Born 0 2.569559299372177E-002 Born 1 2.564474066101645E-002 Born 2 5.115917699182854E-005 Born 3 5.504404787767919E-008 Born 4 3.655522748215002E-011 end RHOVAL call RHOVAL, iatom: 8 Born 0 2.569559299372177E-002 Born 1 2.564474066101645E-002 Born 2 5.115917699182854E-005 Born 3 5.504404787767919E-008 Born 4 3.655522748215002E-011 end RHOVAL call RHOVAL, iatom: 9 Born 0 2.569559299372177E-002 Born 1 2.564474066101645E-002 Born 2 5.115917699182854E-005 Born 3 5.504404787767919E-008 Born 4 3.655522748215002E-011 end RHOVAL call RHOVAL, iatom: 10 Born 0 2.569559299372177E-002 Born 1 2.564474066101645E-002 Born 2 5.115917699182854E-005 Born 3 5.504404787767919E-008 Born 4 3.655522748215002E-011 end RHOVAL call RHOVAL, iatom: 11 Born 0 2.569559299372177E-002 Born 1 2.564474066101645E-002 Born 2 5.115917699182854E-005 Born 3 5.504404787767919E-008 Born 4 3.655522748215002E-011 end RHOVAL call RHOVAL, iatom: 12 Born 0 2.569559299372177E-002 Born 1 2.564474066101645E-002 Born 2 5.115917699182854E-005 Born 3 5.504404787767919E-008 Born 4 3.655522748215002E-011 end RHOVAL call RHOVAL, iatom: 13 Born 0 2.569559299372177E-002 Born 1 2.564474066101645E-002 Born 2 5.115917699182854E-005 Born 3 5.504404787767919E-008 Born 4 3.655522748215002E-011 end RHOVAL [energyloop] Energy ie= 33 call CALCTMAT Born 0 11.3440200013881 Born 1 2.522772032922867E-002 Born 2 5.048710470921019E-005 Born 3 5.441294566571403E-008 Born 4 3.616832642130784E-011 call CALCTMAT call CALCTMAT Born 0 2.527789582378826E-002 Born 1 2.522772032922867E-002 Born 2 5.048710470921019E-005 Born 3 5.441294566571403E-008 Born 4 3.616832642130784E-011 call CALCTMAT call CALCTMAT Born 0 2.527789582378826E-002 Born 1 2.522772032922867E-002 Born 2 5.048710470921019E-005 Born 3 5.441294566571403E-008 Born 4 3.616832642130784E-011 call CALCTMAT call CALCTMAT Born 0 2.527789582378826E-002 Born 1 2.522772032922867E-002 Born 2 5.048710470921019E-005 Born 3 5.441294566571403E-008 Born 4 3.616832642130784E-011 call CALCTMAT call CALCTMAT Born 0 2.527789582378826E-002 Born 1 2.522772032922867E-002 Born 2 5.048710470921019E-005 Born 3 5.441294566571403E-008 Born 4 3.616832642130784E-011 call CALCTMAT call CALCTMAT Born 0 2.527789582378826E-002 Born 1 2.522772032922867E-002 Born 2 5.048710470921019E-005 Born 3 5.441294566571403E-008 Born 4 3.616832642130784E-011 call CALCTMAT call CALCTMAT Born 0 2.527789582378826E-002 Born 1 2.522772032922867E-002 Born 2 5.048710470921019E-005 Born 3 5.441294566571403E-008 Born 4 3.616832642130784E-011 call CALCTMAT call CALCTMAT Born 0 2.527789582378826E-002 Born 1 2.522772032922867E-002 Born 2 5.048710470921019E-005 Born 3 5.441294566571403E-008 Born 4 3.616832642130784E-011 call CALCTMAT call CALCTMAT Born 0 2.527789582378826E-002 Born 1 2.522772032922867E-002 Born 2 5.048710470921019E-005 Born 3 5.441294566571403E-008 Born 4 3.616832642130784E-011 call CALCTMAT call CALCTMAT Born 0 2.527789582378826E-002 Born 1 2.522772032922867E-002 Born 2 5.048710470921019E-005 Born 3 5.441294566571403E-008 Born 4 3.616832642130784E-011 call CALCTMAT call CALCTMAT Born 0 2.527789582378826E-002 Born 1 2.522772032922867E-002 Born 2 5.048710470921019E-005 Born 3 5.441294566571403E-008 Born 4 3.616832642130784E-011 call CALCTMAT call CALCTMAT Born 0 2.527789582378826E-002 Born 1 2.522772032922867E-002 Born 2 5.048710470921019E-005 Born 3 5.441294566571403E-008 Born 4 3.616832642130784E-011 call CALCTMAT call CALCTMAT Born 0 2.527789582378826E-002 Born 1 2.522772032922867E-002 Born 2 5.048710470921019E-005 Born 3 5.441294566571403E-008 Born 4 3.616832642130784E-011 call CALCTMAT call gdyson end call gdyson call RHOVAL, iatom: 1 Born 0 405.104308678815 Born 1 2.522772032922867E-002 Born 2 5.048710470921019E-005 Born 3 5.441294566571403E-008 Born 4 3.616832642130784E-011 end RHOVAL call RHOVAL, iatom: 2 Born 0 2.527789582378826E-002 Born 1 2.522772032922867E-002 Born 2 5.048710470921019E-005 Born 3 5.441294566571403E-008 Born 4 3.616832642130784E-011 end RHOVAL call RHOVAL, iatom: 3 Born 0 2.527789582378826E-002 Born 1 2.522772032922867E-002 Born 2 5.048710470921019E-005 Born 3 5.441294566571403E-008 Born 4 3.616832642130784E-011 end RHOVAL call RHOVAL, iatom: 4 Born 0 2.527789582378826E-002 Born 1 2.522772032922867E-002 Born 2 5.048710470921019E-005 Born 3 5.441294566571403E-008 Born 4 3.616832642130784E-011 end RHOVAL call RHOVAL, iatom: 5 Born 0 2.527789582378826E-002 Born 1 2.522772032922867E-002 Born 2 5.048710470921019E-005 Born 3 5.441294566571403E-008 Born 4 3.616832642130784E-011 end RHOVAL call RHOVAL, iatom: 6 Born 0 2.527789582378826E-002 Born 1 2.522772032922867E-002 Born 2 5.048710470921019E-005 Born 3 5.441294566571403E-008 Born 4 3.616832642130784E-011 end RHOVAL call RHOVAL, iatom: 7 Born 0 2.527789582378826E-002 Born 1 2.522772032922867E-002 Born 2 5.048710470921019E-005 Born 3 5.441294566571403E-008 Born 4 3.616832642130784E-011 end RHOVAL call RHOVAL, iatom: 8 Born 0 2.527789582378826E-002 Born 1 2.522772032922867E-002 Born 2 5.048710470921019E-005 Born 3 5.441294566571403E-008 Born 4 3.616832642130784E-011 end RHOVAL call RHOVAL, iatom: 9 Born 0 2.527789582378826E-002 Born 1 2.522772032922867E-002 Born 2 5.048710470921019E-005 Born 3 5.441294566571403E-008 Born 4 3.616832642130784E-011 end RHOVAL call RHOVAL, iatom: 10 Born 0 2.527789582378826E-002 Born 1 2.522772032922867E-002 Born 2 5.048710470921019E-005 Born 3 5.441294566571403E-008 Born 4 3.616832642130784E-011 end RHOVAL call RHOVAL, iatom: 11 Born 0 2.527789582378826E-002 Born 1 2.522772032922867E-002 Born 2 5.048710470921019E-005 Born 3 5.441294566571403E-008 Born 4 3.616832642130784E-011 end RHOVAL call RHOVAL, iatom: 12 Born 0 2.527789582378826E-002 Born 1 2.522772032922867E-002 Born 2 5.048710470921019E-005 Born 3 5.441294566571403E-008 Born 4 3.616832642130784E-011 end RHOVAL call RHOVAL, iatom: 13 Born 0 2.527789582378826E-002 Born 1 2.522772032922867E-002 Born 2 5.048710470921019E-005 Born 3 5.441294566571403E-008 Born 4 3.616832642130784E-011 end RHOVAL [energyloop] Energy ie= 34 call CALCTMAT Born 0 32.8379447102206 Born 1 2.392603264640363E-002 Born 2 4.834792547076390E-005 Born 3 5.237556458360943E-008 Born 4 3.491563909458649E-011 call CALCTMAT call CALCTMAT Born 0 2.397405527360883E-002 Born 1 2.392603264640363E-002 Born 2 4.834792547076390E-005 Born 3 5.237556458360943E-008 Born 4 3.491563909458649E-011 call CALCTMAT call CALCTMAT Born 0 2.397405527360883E-002 Born 1 2.392603264640363E-002 Born 2 4.834792547076390E-005 Born 3 5.237556458360943E-008 Born 4 3.491563909458649E-011 call CALCTMAT call CALCTMAT Born 0 2.397405527360883E-002 Born 1 2.392603264640363E-002 Born 2 4.834792547076390E-005 Born 3 5.237556458360943E-008 Born 4 3.491563909458649E-011 call CALCTMAT call CALCTMAT Born 0 2.397405527360883E-002 Born 1 2.392603264640363E-002 Born 2 4.834792547076390E-005 Born 3 5.237556458360943E-008 Born 4 3.491563909458649E-011 call CALCTMAT call CALCTMAT Born 0 2.397405527360883E-002 Born 1 2.392603264640363E-002 Born 2 4.834792547076390E-005 Born 3 5.237556458360943E-008 Born 4 3.491563909458649E-011 call CALCTMAT call CALCTMAT Born 0 2.397405527360883E-002 Born 1 2.392603264640363E-002 Born 2 4.834792547076390E-005 Born 3 5.237556458360943E-008 Born 4 3.491563909458649E-011 call CALCTMAT call CALCTMAT Born 0 2.397405527360883E-002 Born 1 2.392603264640363E-002 Born 2 4.834792547076390E-005 Born 3 5.237556458360943E-008 Born 4 3.491563909458649E-011 call CALCTMAT call CALCTMAT Born 0 2.397405527360883E-002 Born 1 2.392603264640363E-002 Born 2 4.834792547076390E-005 Born 3 5.237556458360943E-008 Born 4 3.491563909458649E-011 call CALCTMAT call CALCTMAT Born 0 2.397405527360883E-002 Born 1 2.392603264640363E-002 Born 2 4.834792547076390E-005 Born 3 5.237556458360943E-008 Born 4 3.491563909458649E-011 call CALCTMAT call CALCTMAT Born 0 2.397405527360883E-002 Born 1 2.392603264640363E-002 Born 2 4.834792547076390E-005 Born 3 5.237556458360943E-008 Born 4 3.491563909458649E-011 call CALCTMAT call CALCTMAT Born 0 2.397405527360883E-002 Born 1 2.392603264640363E-002 Born 2 4.834792547076390E-005 Born 3 5.237556458360943E-008 Born 4 3.491563909458649E-011 call CALCTMAT call CALCTMAT Born 0 2.397405527360883E-002 Born 1 2.392603264640363E-002 Born 2 4.834792547076390E-005 Born 3 5.237556458360943E-008 Born 4 3.491563909458649E-011 call CALCTMAT call gdyson end call gdyson call RHOVAL, iatom: 1 Born 0 374.661885653901 Born 1 2.392603264640363E-002 Born 2 4.834792547076390E-005 Born 3 5.237556458360943E-008 Born 4 3.491563909458649E-011 end RHOVAL call RHOVAL, iatom: 2 Born 0 2.397405527360883E-002 Born 1 2.392603264640363E-002 Born 2 4.834792547076390E-005 Born 3 5.237556458360943E-008 Born 4 3.491563909458649E-011 end RHOVAL call RHOVAL, iatom: 3 Born 0 2.397405527360883E-002 Born 1 2.392603264640363E-002 Born 2 4.834792547076390E-005 Born 3 5.237556458360943E-008 Born 4 3.491563909458649E-011 end RHOVAL call RHOVAL, iatom: 4 Born 0 2.397405527360883E-002 Born 1 2.392603264640363E-002 Born 2 4.834792547076390E-005 Born 3 5.237556458360943E-008 Born 4 3.491563909458649E-011 end RHOVAL call RHOVAL, iatom: 5 Born 0 2.397405527360883E-002 Born 1 2.392603264640363E-002 Born 2 4.834792547076390E-005 Born 3 5.237556458360943E-008 Born 4 3.491563909458649E-011 end RHOVAL call RHOVAL, iatom: 6 Born 0 2.397405527360883E-002 Born 1 2.392603264640363E-002 Born 2 4.834792547076390E-005 Born 3 5.237556458360943E-008 Born 4 3.491563909458649E-011 end RHOVAL call RHOVAL, iatom: 7 Born 0 2.397405527360883E-002 Born 1 2.392603264640363E-002 Born 2 4.834792547076390E-005 Born 3 5.237556458360943E-008 Born 4 3.491563909458649E-011 end RHOVAL call RHOVAL, iatom: 8 Born 0 2.397405527360883E-002 Born 1 2.392603264640363E-002 Born 2 4.834792547076390E-005 Born 3 5.237556458360943E-008 Born 4 3.491563909458649E-011 end RHOVAL call RHOVAL, iatom: 9 Born 0 2.397405527360883E-002 Born 1 2.392603264640363E-002 Born 2 4.834792547076390E-005 Born 3 5.237556458360943E-008 Born 4 3.491563909458649E-011 end RHOVAL call RHOVAL, iatom: 10 Born 0 2.397405527360883E-002 Born 1 2.392603264640363E-002 Born 2 4.834792547076390E-005 Born 3 5.237556458360943E-008 Born 4 3.491563909458649E-011 end RHOVAL call RHOVAL, iatom: 11 Born 0 2.397405527360883E-002 Born 1 2.392603264640363E-002 Born 2 4.834792547076390E-005 Born 3 5.237556458360943E-008 Born 4 3.491563909458649E-011 end RHOVAL call RHOVAL, iatom: 12 Born 0 2.397405527360883E-002 Born 1 2.392603264640363E-002 Born 2 4.834792547076390E-005 Born 3 5.237556458360943E-008 Born 4 3.491563909458649E-011 end RHOVAL call RHOVAL, iatom: 13 Born 0 2.397405527360883E-002 Born 1 2.392603264640363E-002 Born 2 4.834792547076390E-005 Born 3 5.237556458360943E-008 Born 4 3.491563909458649E-011 end RHOVAL [energyloop] Energy ie= 35 call CALCTMAT Born 0 90.6986949152372 Born 1 1.960482916329082E-002 Born 2 4.093093096802389E-005 Born 3 4.509859224517493E-008 Born 4 3.035412098290990E-011 call CALCTMAT call CALCTMAT Born 0 1.964539600100335E-002 Born 1 1.960482916329082E-002 Born 2 4.093093096802389E-005 Born 3 4.509859224517493E-008 Born 4 3.035412098290990E-011 call CALCTMAT call CALCTMAT Born 0 1.964539600100335E-002 Born 1 1.960482916329082E-002 Born 2 4.093093096802389E-005 Born 3 4.509859224517493E-008 Born 4 3.035412098290990E-011 call CALCTMAT call CALCTMAT Born 0 1.964539600100335E-002 Born 1 1.960482916329082E-002 Born 2 4.093093096802389E-005 Born 3 4.509859224517493E-008 Born 4 3.035412098290990E-011 call CALCTMAT call CALCTMAT Born 0 1.964539600100335E-002 Born 1 1.960482916329082E-002 Born 2 4.093093096802389E-005 Born 3 4.509859224517493E-008 Born 4 3.035412098290990E-011 call CALCTMAT call CALCTMAT Born 0 1.964539600100335E-002 Born 1 1.960482916329082E-002 Born 2 4.093093096802389E-005 Born 3 4.509859224517493E-008 Born 4 3.035412098290990E-011 call CALCTMAT call CALCTMAT Born 0 1.964539600100335E-002 Born 1 1.960482916329082E-002 Born 2 4.093093096802389E-005 Born 3 4.509859224517493E-008 Born 4 3.035412098290990E-011 call CALCTMAT call CALCTMAT Born 0 1.964539600100335E-002 Born 1 1.960482916329082E-002 Born 2 4.093093096802389E-005 Born 3 4.509859224517493E-008 Born 4 3.035412098290990E-011 call CALCTMAT call CALCTMAT Born 0 1.964539600100335E-002 Born 1 1.960482916329082E-002 Born 2 4.093093096802389E-005 Born 3 4.509859224517493E-008 Born 4 3.035412098290990E-011 call CALCTMAT call CALCTMAT Born 0 1.964539600100335E-002 Born 1 1.960482916329082E-002 Born 2 4.093093096802389E-005 Born 3 4.509859224517493E-008 Born 4 3.035412098290990E-011 call CALCTMAT call CALCTMAT Born 0 1.964539600100335E-002 Born 1 1.960482916329082E-002 Born 2 4.093093096802389E-005 Born 3 4.509859224517493E-008 Born 4 3.035412098290990E-011 call CALCTMAT call CALCTMAT Born 0 1.964539600100335E-002 Born 1 1.960482916329082E-002 Born 2 4.093093096802389E-005 Born 3 4.509859224517493E-008 Born 4 3.035412098290990E-011 call CALCTMAT call CALCTMAT Born 0 1.964539600100335E-002 Born 1 1.960482916329082E-002 Born 2 4.093093096802389E-005 Born 3 4.509859224517493E-008 Born 4 3.035412098290990E-011 call CALCTMAT call gdyson end call gdyson call RHOVAL, iatom: 1 Born 0 292.047500099087 Born 1 1.960482916329082E-002 Born 2 4.093093096802389E-005 Born 3 4.509859224517493E-008 Born 4 3.035412098290990E-011 end RHOVAL call RHOVAL, iatom: 2 Born 0 1.964539600100335E-002 Born 1 1.960482916329082E-002 Born 2 4.093093096802389E-005 Born 3 4.509859224517493E-008 Born 4 3.035412098290990E-011 end RHOVAL call RHOVAL, iatom: 3 Born 0 1.964539600100335E-002 Born 1 1.960482916329082E-002 Born 2 4.093093096802389E-005 Born 3 4.509859224517493E-008 Born 4 3.035412098290990E-011 end RHOVAL call RHOVAL, iatom: 4 Born 0 1.964539600100335E-002 Born 1 1.960482916329082E-002 Born 2 4.093093096802389E-005 Born 3 4.509859224517493E-008 Born 4 3.035412098290990E-011 end RHOVAL call RHOVAL, iatom: 5 Born 0 1.964539600100335E-002 Born 1 1.960482916329082E-002 Born 2 4.093093096802389E-005 Born 3 4.509859224517493E-008 Born 4 3.035412098290990E-011 end RHOVAL call RHOVAL, iatom: 6 Born 0 1.964539600100335E-002 Born 1 1.960482916329082E-002 Born 2 4.093093096802389E-005 Born 3 4.509859224517493E-008 Born 4 3.035412098290990E-011 end RHOVAL call RHOVAL, iatom: 7 Born 0 1.964539600100335E-002 Born 1 1.960482916329082E-002 Born 2 4.093093096802389E-005 Born 3 4.509859224517493E-008 Born 4 3.035412098290990E-011 end RHOVAL call RHOVAL, iatom: 8 Born 0 1.964539600100335E-002 Born 1 1.960482916329082E-002 Born 2 4.093093096802389E-005 Born 3 4.509859224517493E-008 Born 4 3.035412098290990E-011 end RHOVAL call RHOVAL, iatom: 9 Born 0 1.964539600100335E-002 Born 1 1.960482916329082E-002 Born 2 4.093093096802389E-005 Born 3 4.509859224517493E-008 Born 4 3.035412098290990E-011 end RHOVAL call RHOVAL, iatom: 10 Born 0 1.964539600100335E-002 Born 1 1.960482916329082E-002 Born 2 4.093093096802389E-005 Born 3 4.509859224517493E-008 Born 4 3.035412098290990E-011 end RHOVAL call RHOVAL, iatom: 11 Born 0 1.964539600100335E-002 Born 1 1.960482916329082E-002 Born 2 4.093093096802389E-005 Born 3 4.509859224517493E-008 Born 4 3.035412098290990E-011 end RHOVAL call RHOVAL, iatom: 12 Born 0 1.964539600100335E-002 Born 1 1.960482916329082E-002 Born 2 4.093093096802389E-005 Born 3 4.509859224517493E-008 Born 4 3.035412098290990E-011 end RHOVAL call RHOVAL, iatom: 13 Born 0 1.964539600100335E-002 Born 1 1.960482916329082E-002 Born 2 4.093093096802389E-005 Born 3 4.509859224517493E-008 Born 4 3.035412098290990E-011 end RHOVAL [energyloop] Energy ie= 36 call CALCTMAT Born 0 68.6948942730146 Born 1 1.565298445214322E-002 Born 2 3.385551439326130E-005 Born 3 3.797107298352139E-008 Born 4 2.581032822044391E-011 call CALCTMAT call CALCTMAT Born 0 1.568643982807796E-002 Born 1 1.565298445214322E-002 Born 2 3.385551439326130E-005 Born 3 3.797107298352139E-008 Born 4 2.581032822044391E-011 call CALCTMAT call CALCTMAT Born 0 1.568643982807796E-002 Born 1 1.565298445214322E-002 Born 2 3.385551439326130E-005 Born 3 3.797107298352139E-008 Born 4 2.581032822044391E-011 call CALCTMAT call CALCTMAT Born 0 1.568643982807796E-002 Born 1 1.565298445214322E-002 Born 2 3.385551439326130E-005 Born 3 3.797107298352139E-008 Born 4 2.581032822044391E-011 call CALCTMAT call CALCTMAT Born 0 1.568643982807796E-002 Born 1 1.565298445214322E-002 Born 2 3.385551439326130E-005 Born 3 3.797107298352139E-008 Born 4 2.581032822044391E-011 call CALCTMAT call CALCTMAT Born 0 1.568643982807796E-002 Born 1 1.565298445214322E-002 Born 2 3.385551439326130E-005 Born 3 3.797107298352139E-008 Born 4 2.581032822044391E-011 call CALCTMAT call CALCTMAT Born 0 1.568643982807796E-002 Born 1 1.565298445214322E-002 Born 2 3.385551439326130E-005 Born 3 3.797107298352139E-008 Born 4 2.581032822044391E-011 call CALCTMAT call CALCTMAT Born 0 1.568643982807796E-002 Born 1 1.565298445214322E-002 Born 2 3.385551439326130E-005 Born 3 3.797107298352139E-008 Born 4 2.581032822044391E-011 call CALCTMAT call CALCTMAT Born 0 1.568643982807796E-002 Born 1 1.565298445214322E-002 Born 2 3.385551439326130E-005 Born 3 3.797107298352139E-008 Born 4 2.581032822044391E-011 call CALCTMAT call CALCTMAT Born 0 1.568643982807796E-002 Born 1 1.565298445214322E-002 Born 2 3.385551439326130E-005 Born 3 3.797107298352139E-008 Born 4 2.581032822044391E-011 call CALCTMAT call CALCTMAT Born 0 1.568643982807796E-002 Born 1 1.565298445214322E-002 Born 2 3.385551439326130E-005 Born 3 3.797107298352139E-008 Born 4 2.581032822044391E-011 call CALCTMAT call CALCTMAT Born 0 1.568643982807796E-002 Born 1 1.565298445214322E-002 Born 2 3.385551439326130E-005 Born 3 3.797107298352139E-008 Born 4 2.581032822044391E-011 call CALCTMAT call CALCTMAT Born 0 1.568643982807796E-002 Born 1 1.565298445214322E-002 Born 2 3.385551439326130E-005 Born 3 3.797107298352139E-008 Born 4 2.581032822044391E-011 call CALCTMAT call gdyson end call gdyson call RHOVAL, iatom: 1 Born 0 236.720772012278 Born 1 1.565298445214322E-002 Born 2 3.385551439326130E-005 Born 3 3.797107298352139E-008 Born 4 2.581032822044391E-011 end RHOVAL call RHOVAL, iatom: 2 Born 0 1.568643982807796E-002 Born 1 1.565298445214322E-002 Born 2 3.385551439326130E-005 Born 3 3.797107298352139E-008 Born 4 2.581032822044391E-011 end RHOVAL call RHOVAL, iatom: 3 Born 0 1.568643982807796E-002 Born 1 1.565298445214322E-002 Born 2 3.385551439326130E-005 Born 3 3.797107298352139E-008 Born 4 2.581032822044391E-011 end RHOVAL call RHOVAL, iatom: 4 Born 0 1.568643982807796E-002 Born 1 1.565298445214322E-002 Born 2 3.385551439326130E-005 Born 3 3.797107298352139E-008 Born 4 2.581032822044391E-011 end RHOVAL call RHOVAL, iatom: 5 Born 0 1.568643982807796E-002 Born 1 1.565298445214322E-002 Born 2 3.385551439326130E-005 Born 3 3.797107298352139E-008 Born 4 2.581032822044391E-011 end RHOVAL call RHOVAL, iatom: 6 Born 0 1.568643982807796E-002 Born 1 1.565298445214322E-002 Born 2 3.385551439326130E-005 Born 3 3.797107298352139E-008 Born 4 2.581032822044391E-011 end RHOVAL call RHOVAL, iatom: 7 Born 0 1.568643982807796E-002 Born 1 1.565298445214322E-002 Born 2 3.385551439326130E-005 Born 3 3.797107298352139E-008 Born 4 2.581032822044391E-011 end RHOVAL call RHOVAL, iatom: 8 Born 0 1.568643982807796E-002 Born 1 1.565298445214322E-002 Born 2 3.385551439326130E-005 Born 3 3.797107298352139E-008 Born 4 2.581032822044391E-011 end RHOVAL call RHOVAL, iatom: 9 Born 0 1.568643982807796E-002 Born 1 1.565298445214322E-002 Born 2 3.385551439326130E-005 Born 3 3.797107298352139E-008 Born 4 2.581032822044391E-011 end RHOVAL call RHOVAL, iatom: 10 Born 0 1.568643982807796E-002 Born 1 1.565298445214322E-002 Born 2 3.385551439326130E-005 Born 3 3.797107298352139E-008 Born 4 2.581032822044391E-011 end RHOVAL call RHOVAL, iatom: 11 Born 0 1.568643982807796E-002 Born 1 1.565298445214322E-002 Born 2 3.385551439326130E-005 Born 3 3.797107298352139E-008 Born 4 2.581032822044391E-011 end RHOVAL call RHOVAL, iatom: 12 Born 0 1.568643982807796E-002 Born 1 1.565298445214322E-002 Born 2 3.385551439326130E-005 Born 3 3.797107298352139E-008 Born 4 2.581032822044391E-011 end RHOVAL call RHOVAL, iatom: 13 Born 0 1.568643982807796E-002 Born 1 1.565298445214322E-002 Born 2 3.385551439326130E-005 Born 3 3.797107298352139E-008 Born 4 2.581032822044391E-011 end RHOVAL [energyloop] Energy ie= 37 call CALCTMAT Born 0 20.4955552986746 Born 1 1.526800960445822E-002 Born 2 3.349878622734872E-005 Born 3 3.778823751178791E-008 Born 4 2.575826227328656E-011 call CALCTMAT call CALCTMAT Born 0 1.530114101409487E-002 Born 1 1.526800960445822E-002 Born 2 3.349878622734872E-005 Born 3 3.778823751178791E-008 Born 4 2.575826227328656E-011 call CALCTMAT call CALCTMAT Born 0 1.530114101409487E-002 Born 1 1.526800960445822E-002 Born 2 3.349878622734872E-005 Born 3 3.778823751178791E-008 Born 4 2.575826227328656E-011 call CALCTMAT call CALCTMAT Born 0 1.530114101409487E-002 Born 1 1.526800960445822E-002 Born 2 3.349878622734872E-005 Born 3 3.778823751178791E-008 Born 4 2.575826227328656E-011 call CALCTMAT call CALCTMAT Born 0 1.530114101409487E-002 Born 1 1.526800960445822E-002 Born 2 3.349878622734872E-005 Born 3 3.778823751178791E-008 Born 4 2.575826227328656E-011 call CALCTMAT call CALCTMAT Born 0 1.530114101409487E-002 Born 1 1.526800960445822E-002 Born 2 3.349878622734872E-005 Born 3 3.778823751178791E-008 Born 4 2.575826227328656E-011 call CALCTMAT call CALCTMAT Born 0 1.530114101409487E-002 Born 1 1.526800960445822E-002 Born 2 3.349878622734872E-005 Born 3 3.778823751178791E-008 Born 4 2.575826227328656E-011 call CALCTMAT call CALCTMAT Born 0 1.530114101409487E-002 Born 1 1.526800960445822E-002 Born 2 3.349878622734872E-005 Born 3 3.778823751178791E-008 Born 4 2.575826227328656E-011 call CALCTMAT call CALCTMAT Born 0 1.530114101409487E-002 Born 1 1.526800960445822E-002 Born 2 3.349878622734872E-005 Born 3 3.778823751178791E-008 Born 4 2.575826227328656E-011 call CALCTMAT call CALCTMAT Born 0 1.530114101409487E-002 Born 1 1.526800960445822E-002 Born 2 3.349878622734872E-005 Born 3 3.778823751178791E-008 Born 4 2.575826227328656E-011 call CALCTMAT call CALCTMAT Born 0 1.530114101409487E-002 Born 1 1.526800960445822E-002 Born 2 3.349878622734872E-005 Born 3 3.778823751178791E-008 Born 4 2.575826227328656E-011 call CALCTMAT call CALCTMAT Born 0 1.530114101409487E-002 Born 1 1.526800960445822E-002 Born 2 3.349878622734872E-005 Born 3 3.778823751178791E-008 Born 4 2.575826227328656E-011 call CALCTMAT call CALCTMAT Born 0 1.530114101409487E-002 Born 1 1.526800960445822E-002 Born 2 3.349878622734872E-005 Born 3 3.778823751178791E-008 Born 4 2.575826227328656E-011 call CALCTMAT call gdyson end call gdyson call RHOVAL, iatom: 1 Born 0 219.169664118297 Born 1 1.526800960445822E-002 Born 2 3.349878622734872E-005 Born 3 3.778823751178791E-008 Born 4 2.575826227328656E-011 end RHOVAL call RHOVAL, iatom: 2 Born 0 1.530114101409487E-002 Born 1 1.526800960445822E-002 Born 2 3.349878622734872E-005 Born 3 3.778823751178791E-008 Born 4 2.575826227328656E-011 end RHOVAL call RHOVAL, iatom: 3 Born 0 1.530114101409487E-002 Born 1 1.526800960445822E-002 Born 2 3.349878622734872E-005 Born 3 3.778823751178791E-008 Born 4 2.575826227328656E-011 end RHOVAL call RHOVAL, iatom: 4 Born 0 1.530114101409487E-002 Born 1 1.526800960445822E-002 Born 2 3.349878622734872E-005 Born 3 3.778823751178791E-008 Born 4 2.575826227328656E-011 end RHOVAL call RHOVAL, iatom: 5 Born 0 1.530114101409487E-002 Born 1 1.526800960445822E-002 Born 2 3.349878622734872E-005 Born 3 3.778823751178791E-008 Born 4 2.575826227328656E-011 end RHOVAL call RHOVAL, iatom: 6 Born 0 1.530114101409487E-002 Born 1 1.526800960445822E-002 Born 2 3.349878622734872E-005 Born 3 3.778823751178791E-008 Born 4 2.575826227328656E-011 end RHOVAL call RHOVAL, iatom: 7 Born 0 1.530114101409487E-002 Born 1 1.526800960445822E-002 Born 2 3.349878622734872E-005 Born 3 3.778823751178791E-008 Born 4 2.575826227328656E-011 end RHOVAL call RHOVAL, iatom: 8 Born 0 1.530114101409487E-002 Born 1 1.526800960445822E-002 Born 2 3.349878622734872E-005 Born 3 3.778823751178791E-008 Born 4 2.575826227328656E-011 end RHOVAL call RHOVAL, iatom: 9 Born 0 1.530114101409487E-002 Born 1 1.526800960445822E-002 Born 2 3.349878622734872E-005 Born 3 3.778823751178791E-008 Born 4 2.575826227328656E-011 end RHOVAL call RHOVAL, iatom: 10 Born 0 1.530114101409487E-002 Born 1 1.526800960445822E-002 Born 2 3.349878622734872E-005 Born 3 3.778823751178791E-008 Born 4 2.575826227328656E-011 end RHOVAL call RHOVAL, iatom: 11 Born 0 1.530114101409487E-002 Born 1 1.526800960445822E-002 Born 2 3.349878622734872E-005 Born 3 3.778823751178791E-008 Born 4 2.575826227328656E-011 end RHOVAL call RHOVAL, iatom: 12 Born 0 1.530114101409487E-002 Born 1 1.526800960445822E-002 Born 2 3.349878622734872E-005 Born 3 3.778823751178791E-008 Born 4 2.575826227328656E-011 end RHOVAL call RHOVAL, iatom: 13 Born 0 1.530114101409487E-002 Born 1 1.526800960445822E-002 Born 2 3.349878622734872E-005 Born 3 3.778823751178791E-008 Born 4 2.575826227328656E-011 end RHOVAL [energyloop] Energy ie= 38 call CALCTMAT Born 0 32.7694350094906 Born 1 1.617391037162179E-002 Born 2 3.587107638191531E-005 Born 3 4.058177585342137E-008 Born 4 2.769467112597992E-011 call CALCTMAT call CALCTMAT Born 0 1.620949985798657E-002 Born 1 1.617391037162179E-002 Born 2 3.587107638191531E-005 Born 3 4.058177585342137E-008 Born 4 2.769467112597992E-011 call CALCTMAT call CALCTMAT Born 0 1.620949985798657E-002 Born 1 1.617391037162179E-002 Born 2 3.587107638191531E-005 Born 3 4.058177585342137E-008 Born 4 2.769467112597992E-011 call CALCTMAT call CALCTMAT Born 0 1.620949985798657E-002 Born 1 1.617391037162179E-002 Born 2 3.587107638191531E-005 Born 3 4.058177585342137E-008 Born 4 2.769467112597992E-011 call CALCTMAT call CALCTMAT Born 0 1.620949985798657E-002 Born 1 1.617391037162179E-002 Born 2 3.587107638191531E-005 Born 3 4.058177585342137E-008 Born 4 2.769467112597992E-011 call CALCTMAT call CALCTMAT Born 0 1.620949985798657E-002 Born 1 1.617391037162179E-002 Born 2 3.587107638191531E-005 Born 3 4.058177585342137E-008 Born 4 2.769467112597992E-011 call CALCTMAT call CALCTMAT Born 0 1.620949985798657E-002 Born 1 1.617391037162179E-002 Born 2 3.587107638191531E-005 Born 3 4.058177585342137E-008 Born 4 2.769467112597992E-011 call CALCTMAT call CALCTMAT Born 0 1.620949985798657E-002 Born 1 1.617391037162179E-002 Born 2 3.587107638191531E-005 Born 3 4.058177585342137E-008 Born 4 2.769467112597992E-011 call CALCTMAT call CALCTMAT Born 0 1.620949985798657E-002 Born 1 1.617391037162179E-002 Born 2 3.587107638191531E-005 Born 3 4.058177585342137E-008 Born 4 2.769467112597992E-011 call CALCTMAT call CALCTMAT Born 0 1.620949985798657E-002 Born 1 1.617391037162179E-002 Born 2 3.587107638191531E-005 Born 3 4.058177585342137E-008 Born 4 2.769467112597992E-011 call CALCTMAT call CALCTMAT Born 0 1.620949985798657E-002 Born 1 1.617391037162179E-002 Born 2 3.587107638191531E-005 Born 3 4.058177585342137E-008 Born 4 2.769467112597992E-011 call CALCTMAT call CALCTMAT Born 0 1.620949985798657E-002 Born 1 1.617391037162179E-002 Born 2 3.587107638191531E-005 Born 3 4.058177585342137E-008 Born 4 2.769467112597992E-011 call CALCTMAT call CALCTMAT Born 0 1.620949985798657E-002 Born 1 1.617391037162179E-002 Born 2 3.587107638191531E-005 Born 3 4.058177585342137E-008 Born 4 2.769467112597992E-011 call CALCTMAT call gdyson end call gdyson call RHOVAL, iatom: 1 Born 0 199.492237315418 Born 1 1.617391037162179E-002 Born 2 3.587107638191531E-005 Born 3 4.058177585342137E-008 Born 4 2.769467112597992E-011 end RHOVAL call RHOVAL, iatom: 2 Born 0 1.620949985798657E-002 Born 1 1.617391037162179E-002 Born 2 3.587107638191531E-005 Born 3 4.058177585342137E-008 Born 4 2.769467112597992E-011 end RHOVAL call RHOVAL, iatom: 3 Born 0 1.620949985798657E-002 Born 1 1.617391037162179E-002 Born 2 3.587107638191531E-005 Born 3 4.058177585342137E-008 Born 4 2.769467112597992E-011 end RHOVAL call RHOVAL, iatom: 4 Born 0 1.620949985798657E-002 Born 1 1.617391037162179E-002 Born 2 3.587107638191531E-005 Born 3 4.058177585342137E-008 Born 4 2.769467112597992E-011 end RHOVAL call RHOVAL, iatom: 5 Born 0 1.620949985798657E-002 Born 1 1.617391037162179E-002 Born 2 3.587107638191531E-005 Born 3 4.058177585342137E-008 Born 4 2.769467112597992E-011 end RHOVAL call RHOVAL, iatom: 6 Born 0 1.620949985798657E-002 Born 1 1.617391037162179E-002 Born 2 3.587107638191531E-005 Born 3 4.058177585342137E-008 Born 4 2.769467112597992E-011 end RHOVAL call RHOVAL, iatom: 7 Born 0 1.620949985798657E-002 Born 1 1.617391037162179E-002 Born 2 3.587107638191531E-005 Born 3 4.058177585342137E-008 Born 4 2.769467112597992E-011 end RHOVAL call RHOVAL, iatom: 8 Born 0 1.620949985798657E-002 Born 1 1.617391037162179E-002 Born 2 3.587107638191531E-005 Born 3 4.058177585342137E-008 Born 4 2.769467112597992E-011 end RHOVAL call RHOVAL, iatom: 9 Born 0 1.620949985798657E-002 Born 1 1.617391037162179E-002 Born 2 3.587107638191531E-005 Born 3 4.058177585342137E-008 Born 4 2.769467112597992E-011 end RHOVAL call RHOVAL, iatom: 10 Born 0 1.620949985798657E-002 Born 1 1.617391037162179E-002 Born 2 3.587107638191531E-005 Born 3 4.058177585342137E-008 Born 4 2.769467112597992E-011 end RHOVAL call RHOVAL, iatom: 11 Born 0 1.620949985798657E-002 Born 1 1.617391037162179E-002 Born 2 3.587107638191531E-005 Born 3 4.058177585342137E-008 Born 4 2.769467112597992E-011 end RHOVAL call RHOVAL, iatom: 12 Born 0 1.620949985798657E-002 Born 1 1.617391037162179E-002 Born 2 3.587107638191531E-005 Born 3 4.058177585342137E-008 Born 4 2.769467112597992E-011 end RHOVAL call RHOVAL, iatom: 13 Born 0 1.620949985798657E-002 Born 1 1.617391037162179E-002 Born 2 3.587107638191531E-005 Born 3 4.058177585342137E-008 Born 4 2.769467112597992E-011 end RHOVAL [energyloop] Energy ie= 39 call CALCTMAT Born 0 36.5597647332469 Born 1 1.714819328416897E-002 Born 2 3.838945778571456E-005 Born 3 4.353852100111867E-008 Born 4 2.973422967071365E-011 call CALCTMAT call CALCTMAT Born 0 1.718638827116990E-002 Born 1 1.714819328416897E-002 Born 2 3.838945778571456E-005 Born 3 4.353852100111867E-008 Born 4 2.973422967071365E-011 call CALCTMAT call CALCTMAT Born 0 1.718638827116990E-002 Born 1 1.714819328416897E-002 Born 2 3.838945778571456E-005 Born 3 4.353852100111867E-008 Born 4 2.973422967071365E-011 call CALCTMAT call CALCTMAT Born 0 1.718638827116990E-002 Born 1 1.714819328416897E-002 Born 2 3.838945778571456E-005 Born 3 4.353852100111867E-008 Born 4 2.973422967071365E-011 call CALCTMAT call CALCTMAT Born 0 1.718638827116990E-002 Born 1 1.714819328416897E-002 Born 2 3.838945778571456E-005 Born 3 4.353852100111867E-008 Born 4 2.973422967071365E-011 call CALCTMAT call CALCTMAT Born 0 1.718638827116990E-002 Born 1 1.714819328416897E-002 Born 2 3.838945778571456E-005 Born 3 4.353852100111867E-008 Born 4 2.973422967071365E-011 call CALCTMAT call CALCTMAT Born 0 1.718638827116990E-002 Born 1 1.714819328416897E-002 Born 2 3.838945778571456E-005 Born 3 4.353852100111867E-008 Born 4 2.973422967071365E-011 call CALCTMAT call CALCTMAT Born 0 1.718638827116990E-002 Born 1 1.714819328416897E-002 Born 2 3.838945778571456E-005 Born 3 4.353852100111867E-008 Born 4 2.973422967071365E-011 call CALCTMAT call CALCTMAT Born 0 1.718638827116990E-002 Born 1 1.714819328416897E-002 Born 2 3.838945778571456E-005 Born 3 4.353852100111867E-008 Born 4 2.973422967071365E-011 call CALCTMAT call CALCTMAT Born 0 1.718638827116990E-002 Born 1 1.714819328416897E-002 Born 2 3.838945778571456E-005 Born 3 4.353852100111867E-008 Born 4 2.973422967071365E-011 call CALCTMAT call CALCTMAT Born 0 1.718638827116990E-002 Born 1 1.714819328416897E-002 Born 2 3.838945778571456E-005 Born 3 4.353852100111867E-008 Born 4 2.973422967071365E-011 call CALCTMAT call CALCTMAT Born 0 1.718638827116990E-002 Born 1 1.714819328416897E-002 Born 2 3.838945778571456E-005 Born 3 4.353852100111867E-008 Born 4 2.973422967071365E-011 call CALCTMAT call CALCTMAT Born 0 1.718638827116990E-002 Born 1 1.714819328416897E-002 Born 2 3.838945778571456E-005 Born 3 4.353852100111867E-008 Born 4 2.973422967071365E-011 call CALCTMAT call gdyson end call gdyson call RHOVAL, iatom: 1 Born 0 175.540232137148 Born 1 1.714819328416897E-002 Born 2 3.838945778571456E-005 Born 3 4.353852100111867E-008 Born 4 2.973422967071365E-011 end RHOVAL call RHOVAL, iatom: 2 Born 0 1.718638827116990E-002 Born 1 1.714819328416897E-002 Born 2 3.838945778571456E-005 Born 3 4.353852100111867E-008 Born 4 2.973422967071365E-011 end RHOVAL call RHOVAL, iatom: 3 Born 0 1.718638827116990E-002 Born 1 1.714819328416897E-002 Born 2 3.838945778571456E-005 Born 3 4.353852100111867E-008 Born 4 2.973422967071365E-011 end RHOVAL call RHOVAL, iatom: 4 Born 0 1.718638827116990E-002 Born 1 1.714819328416897E-002 Born 2 3.838945778571456E-005 Born 3 4.353852100111867E-008 Born 4 2.973422967071365E-011 end RHOVAL call RHOVAL, iatom: 5 Born 0 1.718638827116990E-002 Born 1 1.714819328416897E-002 Born 2 3.838945778571456E-005 Born 3 4.353852100111867E-008 Born 4 2.973422967071365E-011 end RHOVAL call RHOVAL, iatom: 6 Born 0 1.718638827116990E-002 Born 1 1.714819328416897E-002 Born 2 3.838945778571456E-005 Born 3 4.353852100111867E-008 Born 4 2.973422967071365E-011 end RHOVAL call RHOVAL, iatom: 7 Born 0 1.718638827116990E-002 Born 1 1.714819328416897E-002 Born 2 3.838945778571456E-005 Born 3 4.353852100111867E-008 Born 4 2.973422967071365E-011 end RHOVAL call RHOVAL, iatom: 8 Born 0 1.718638827116990E-002 Born 1 1.714819328416897E-002 Born 2 3.838945778571456E-005 Born 3 4.353852100111867E-008 Born 4 2.973422967071365E-011 end RHOVAL call RHOVAL, iatom: 9 Born 0 1.718638827116990E-002 Born 1 1.714819328416897E-002 Born 2 3.838945778571456E-005 Born 3 4.353852100111867E-008 Born 4 2.973422967071365E-011 end RHOVAL call RHOVAL, iatom: 10 Born 0 1.718638827116990E-002 Born 1 1.714819328416897E-002 Born 2 3.838945778571456E-005 Born 3 4.353852100111867E-008 Born 4 2.973422967071365E-011 end RHOVAL call RHOVAL, iatom: 11 Born 0 1.718638827116990E-002 Born 1 1.714819328416897E-002 Born 2 3.838945778571456E-005 Born 3 4.353852100111867E-008 Born 4 2.973422967071365E-011 end RHOVAL call RHOVAL, iatom: 12 Born 0 1.718638827116990E-002 Born 1 1.714819328416897E-002 Born 2 3.838945778571456E-005 Born 3 4.353852100111867E-008 Born 4 2.973422967071365E-011 end RHOVAL call RHOVAL, iatom: 13 Born 0 1.718638827116990E-002 Born 1 1.714819328416897E-002 Born 2 3.838945778571456E-005 Born 3 4.353852100111867E-008 Born 4 2.973422967071365E-011 end RHOVAL [energyloop] Energy ie= 40 call CALCTMAT Born 0 40.7815572097402 Born 1 1.814975351687359E-002 Born 2 4.094798112969772E-005 Born 3 4.653466068867102E-008 Born 4 3.180703909700458E-011 call CALCTMAT call CALCTMAT Born 0 1.819059064523787E-002 Born 1 1.814975351687359E-002 Born 2 4.094798112969772E-005 Born 3 4.653466068867102E-008 Born 4 3.180703909700458E-011 call CALCTMAT call CALCTMAT Born 0 1.819059064523787E-002 Born 1 1.814975351687359E-002 Born 2 4.094798112969772E-005 Born 3 4.653466068867102E-008 Born 4 3.180703909700458E-011 call CALCTMAT call CALCTMAT Born 0 1.819059064523787E-002 Born 1 1.814975351687359E-002 Born 2 4.094798112969772E-005 Born 3 4.653466068867102E-008 Born 4 3.180703909700458E-011 call CALCTMAT call CALCTMAT Born 0 1.819059064523787E-002 Born 1 1.814975351687359E-002 Born 2 4.094798112969772E-005 Born 3 4.653466068867102E-008 Born 4 3.180703909700458E-011 call CALCTMAT call CALCTMAT Born 0 1.819059064523787E-002 Born 1 1.814975351687359E-002 Born 2 4.094798112969772E-005 Born 3 4.653466068867102E-008 Born 4 3.180703909700458E-011 call CALCTMAT call CALCTMAT Born 0 1.819059064523787E-002 Born 1 1.814975351687359E-002 Born 2 4.094798112969772E-005 Born 3 4.653466068867102E-008 Born 4 3.180703909700458E-011 call CALCTMAT call CALCTMAT Born 0 1.819059064523787E-002 Born 1 1.814975351687359E-002 Born 2 4.094798112969772E-005 Born 3 4.653466068867102E-008 Born 4 3.180703909700458E-011 call CALCTMAT call CALCTMAT Born 0 1.819059064523787E-002 Born 1 1.814975351687359E-002 Born 2 4.094798112969772E-005 Born 3 4.653466068867102E-008 Born 4 3.180703909700458E-011 call CALCTMAT call CALCTMAT Born 0 1.819059064523787E-002 Born 1 1.814975351687359E-002 Born 2 4.094798112969772E-005 Born 3 4.653466068867102E-008 Born 4 3.180703909700458E-011 call CALCTMAT call CALCTMAT Born 0 1.819059064523787E-002 Born 1 1.814975351687359E-002 Born 2 4.094798112969772E-005 Born 3 4.653466068867102E-008 Born 4 3.180703909700458E-011 call CALCTMAT call CALCTMAT Born 0 1.819059064523787E-002 Born 1 1.814975351687359E-002 Born 2 4.094798112969772E-005 Born 3 4.653466068867102E-008 Born 4 3.180703909700458E-011 call CALCTMAT call CALCTMAT Born 0 1.819059064523787E-002 Born 1 1.814975351687359E-002 Born 2 4.094798112969772E-005 Born 3 4.653466068867102E-008 Born 4 3.180703909700458E-011 call CALCTMAT call gdyson end call gdyson call RHOVAL, iatom: 1 Born 0 146.575086423216 Born 1 1.814975351687359E-002 Born 2 4.094798112969772E-005 Born 3 4.653466068867102E-008 Born 4 3.180703909700458E-011 end RHOVAL call RHOVAL, iatom: 2 Born 0 1.819059064523787E-002 Born 1 1.814975351687359E-002 Born 2 4.094798112969772E-005 Born 3 4.653466068867102E-008 Born 4 3.180703909700458E-011 end RHOVAL call RHOVAL, iatom: 3 Born 0 1.819059064523787E-002 Born 1 1.814975351687359E-002 Born 2 4.094798112969772E-005 Born 3 4.653466068867102E-008 Born 4 3.180703909700458E-011 end RHOVAL call RHOVAL, iatom: 4 Born 0 1.819059064523787E-002 Born 1 1.814975351687359E-002 Born 2 4.094798112969772E-005 Born 3 4.653466068867102E-008 Born 4 3.180703909700458E-011 end RHOVAL call RHOVAL, iatom: 5 Born 0 1.819059064523787E-002 Born 1 1.814975351687359E-002 Born 2 4.094798112969772E-005 Born 3 4.653466068867102E-008 Born 4 3.180703909700458E-011 end RHOVAL call RHOVAL, iatom: 6 Born 0 1.819059064523787E-002 Born 1 1.814975351687359E-002 Born 2 4.094798112969772E-005 Born 3 4.653466068867102E-008 Born 4 3.180703909700458E-011 end RHOVAL call RHOVAL, iatom: 7 Born 0 1.819059064523787E-002 Born 1 1.814975351687359E-002 Born 2 4.094798112969772E-005 Born 3 4.653466068867102E-008 Born 4 3.180703909700458E-011 end RHOVAL call RHOVAL, iatom: 8 Born 0 1.819059064523787E-002 Born 1 1.814975351687359E-002 Born 2 4.094798112969772E-005 Born 3 4.653466068867102E-008 Born 4 3.180703909700458E-011 end RHOVAL call RHOVAL, iatom: 9 Born 0 1.819059064523787E-002 Born 1 1.814975351687359E-002 Born 2 4.094798112969772E-005 Born 3 4.653466068867102E-008 Born 4 3.180703909700458E-011 end RHOVAL call RHOVAL, iatom: 10 Born 0 1.819059064523787E-002 Born 1 1.814975351687359E-002 Born 2 4.094798112969772E-005 Born 3 4.653466068867102E-008 Born 4 3.180703909700458E-011 end RHOVAL call RHOVAL, iatom: 11 Born 0 1.819059064523787E-002 Born 1 1.814975351687359E-002 Born 2 4.094798112969772E-005 Born 3 4.653466068867102E-008 Born 4 3.180703909700458E-011 end RHOVAL call RHOVAL, iatom: 12 Born 0 1.819059064523787E-002 Born 1 1.814975351687359E-002 Born 2 4.094798112969772E-005 Born 3 4.653466068867102E-008 Born 4 3.180703909700458E-011 end RHOVAL call RHOVAL, iatom: 13 Born 0 1.819059064523787E-002 Born 1 1.814975351687359E-002 Born 2 4.094798112969772E-005 Born 3 4.653466068867102E-008 Born 4 3.180703909700458E-011 end RHOVAL [energyloop] Energy ie= 41 call CALCTMAT Born 0 45.2119678093093 Born 1 1.910680963376249E-002 Born 2 4.336627170010163E-005 Born 3 4.936018628202413E-008 Born 4 3.376810171080530E-011 call CALCTMAT call CALCTMAT Born 0 1.915013869479992E-002 Born 1 1.910680963376249E-002 Born 2 4.336627170010163E-005 Born 3 4.936018628202413E-008 Born 4 3.376810171080530E-011 call CALCTMAT call CALCTMAT Born 0 1.915013869479992E-002 Born 1 1.910680963376249E-002 Born 2 4.336627170010163E-005 Born 3 4.936018628202413E-008 Born 4 3.376810171080530E-011 call CALCTMAT call CALCTMAT Born 0 1.915013869479992E-002 Born 1 1.910680963376249E-002 Born 2 4.336627170010163E-005 Born 3 4.936018628202413E-008 Born 4 3.376810171080530E-011 call CALCTMAT call CALCTMAT Born 0 1.915013869479992E-002 Born 1 1.910680963376249E-002 Born 2 4.336627170010163E-005 Born 3 4.936018628202413E-008 Born 4 3.376810171080530E-011 call CALCTMAT call CALCTMAT Born 0 1.915013869479992E-002 Born 1 1.910680963376249E-002 Born 2 4.336627170010163E-005 Born 3 4.936018628202413E-008 Born 4 3.376810171080530E-011 call CALCTMAT call CALCTMAT Born 0 1.915013869479992E-002 Born 1 1.910680963376249E-002 Born 2 4.336627170010163E-005 Born 3 4.936018628202413E-008 Born 4 3.376810171080530E-011 call CALCTMAT call CALCTMAT Born 0 1.915013869479992E-002 Born 1 1.910680963376249E-002 Born 2 4.336627170010163E-005 Born 3 4.936018628202413E-008 Born 4 3.376810171080530E-011 call CALCTMAT call CALCTMAT Born 0 1.915013869479992E-002 Born 1 1.910680963376249E-002 Born 2 4.336627170010163E-005 Born 3 4.936018628202413E-008 Born 4 3.376810171080530E-011 call CALCTMAT call CALCTMAT Born 0 1.915013869479992E-002 Born 1 1.910680963376249E-002 Born 2 4.336627170010163E-005 Born 3 4.936018628202413E-008 Born 4 3.376810171080530E-011 call CALCTMAT call CALCTMAT Born 0 1.915013869479992E-002 Born 1 1.910680963376249E-002 Born 2 4.336627170010163E-005 Born 3 4.936018628202413E-008 Born 4 3.376810171080530E-011 call CALCTMAT call CALCTMAT Born 0 1.915013869479992E-002 Born 1 1.910680963376249E-002 Born 2 4.336627170010163E-005 Born 3 4.936018628202413E-008 Born 4 3.376810171080530E-011 call CALCTMAT call CALCTMAT Born 0 1.915013869479992E-002 Born 1 1.910680963376249E-002 Born 2 4.336627170010163E-005 Born 3 4.936018628202413E-008 Born 4 3.376810171080530E-011 call CALCTMAT call gdyson end call gdyson call RHOVAL, iatom: 1 Born 0 112.218627638515 Born 1 1.910680963376249E-002 Born 2 4.336627170010163E-005 Born 3 4.936018628202413E-008 Born 4 3.376810171080530E-011 end RHOVAL call RHOVAL, iatom: 2 Born 0 1.915013869479992E-002 Born 1 1.910680963376249E-002 Born 2 4.336627170010163E-005 Born 3 4.936018628202413E-008 Born 4 3.376810171080530E-011 end RHOVAL call RHOVAL, iatom: 3 Born 0 1.915013869479992E-002 Born 1 1.910680963376249E-002 Born 2 4.336627170010163E-005 Born 3 4.936018628202413E-008 Born 4 3.376810171080530E-011 end RHOVAL call RHOVAL, iatom: 4 Born 0 1.915013869479992E-002 Born 1 1.910680963376249E-002 Born 2 4.336627170010163E-005 Born 3 4.936018628202413E-008 Born 4 3.376810171080530E-011 end RHOVAL call RHOVAL, iatom: 5 Born 0 1.915013869479992E-002 Born 1 1.910680963376249E-002 Born 2 4.336627170010163E-005 Born 3 4.936018628202413E-008 Born 4 3.376810171080530E-011 end RHOVAL call RHOVAL, iatom: 6 Born 0 1.915013869479992E-002 Born 1 1.910680963376249E-002 Born 2 4.336627170010163E-005 Born 3 4.936018628202413E-008 Born 4 3.376810171080530E-011 end RHOVAL call RHOVAL, iatom: 7 Born 0 1.915013869479992E-002 Born 1 1.910680963376249E-002 Born 2 4.336627170010163E-005 Born 3 4.936018628202413E-008 Born 4 3.376810171080530E-011 end RHOVAL call RHOVAL, iatom: 8 Born 0 1.915013869479992E-002 Born 1 1.910680963376249E-002 Born 2 4.336627170010163E-005 Born 3 4.936018628202413E-008 Born 4 3.376810171080530E-011 end RHOVAL call RHOVAL, iatom: 9 Born 0 1.915013869479992E-002 Born 1 1.910680963376249E-002 Born 2 4.336627170010163E-005 Born 3 4.936018628202413E-008 Born 4 3.376810171080530E-011 end RHOVAL call RHOVAL, iatom: 10 Born 0 1.915013869479992E-002 Born 1 1.910680963376249E-002 Born 2 4.336627170010163E-005 Born 3 4.936018628202413E-008 Born 4 3.376810171080530E-011 end RHOVAL call RHOVAL, iatom: 11 Born 0 1.915013869479992E-002 Born 1 1.910680963376249E-002 Born 2 4.336627170010163E-005 Born 3 4.936018628202413E-008 Born 4 3.376810171080530E-011 end RHOVAL call RHOVAL, iatom: 12 Born 0 1.915013869479992E-002 Born 1 1.910680963376249E-002 Born 2 4.336627170010163E-005 Born 3 4.936018628202413E-008 Born 4 3.376810171080530E-011 end RHOVAL call RHOVAL, iatom: 13 Born 0 1.915013869479992E-002 Born 1 1.910680963376249E-002 Born 2 4.336627170010163E-005 Born 3 4.936018628202413E-008 Born 4 3.376810171080530E-011 end RHOVAL [energyloop] Energy ie= 42 call CALCTMAT Born 0 49.4214926920900 Born 1 1.991573972688480E-002 Born 2 4.538759559604092E-005 Born 3 5.171667339428333E-008 Born 4 3.539110448712687E-011 call CALCTMAT call CALCTMAT Born 0 1.996114609203874E-002 Born 1 1.991573972688480E-002 Born 2 4.538759559604092E-005 Born 3 5.171667339428333E-008 Born 4 3.539110448712687E-011 call CALCTMAT call CALCTMAT Born 0 1.996114609203874E-002 Born 1 1.991573972688480E-002 Born 2 4.538759559604092E-005 Born 3 5.171667339428333E-008 Born 4 3.539110448712687E-011 call CALCTMAT call CALCTMAT Born 0 1.996114609203874E-002 Born 1 1.991573972688480E-002 Born 2 4.538759559604092E-005 Born 3 5.171667339428333E-008 Born 4 3.539110448712687E-011 call CALCTMAT call CALCTMAT Born 0 1.996114609203874E-002 Born 1 1.991573972688480E-002 Born 2 4.538759559604092E-005 Born 3 5.171667339428333E-008 Born 4 3.539110448712687E-011 call CALCTMAT call CALCTMAT Born 0 1.996114609203874E-002 Born 1 1.991573972688480E-002 Born 2 4.538759559604092E-005 Born 3 5.171667339428333E-008 Born 4 3.539110448712687E-011 call CALCTMAT call CALCTMAT Born 0 1.996114609203874E-002 Born 1 1.991573972688480E-002 Born 2 4.538759559604092E-005 Born 3 5.171667339428333E-008 Born 4 3.539110448712687E-011 call CALCTMAT call CALCTMAT Born 0 1.996114609203874E-002 Born 1 1.991573972688480E-002 Born 2 4.538759559604092E-005 Born 3 5.171667339428333E-008 Born 4 3.539110448712687E-011 call CALCTMAT call CALCTMAT Born 0 1.996114609203874E-002 Born 1 1.991573972688480E-002 Born 2 4.538759559604092E-005 Born 3 5.171667339428333E-008 Born 4 3.539110448712687E-011 call CALCTMAT call CALCTMAT Born 0 1.996114609203874E-002 Born 1 1.991573972688480E-002 Born 2 4.538759559604092E-005 Born 3 5.171667339428333E-008 Born 4 3.539110448712687E-011 call CALCTMAT call CALCTMAT Born 0 1.996114609203874E-002 Born 1 1.991573972688480E-002 Born 2 4.538759559604092E-005 Born 3 5.171667339428333E-008 Born 4 3.539110448712687E-011 call CALCTMAT call CALCTMAT Born 0 1.996114609203874E-002 Born 1 1.991573972688480E-002 Born 2 4.538759559604092E-005 Born 3 5.171667339428333E-008 Born 4 3.539110448712687E-011 call CALCTMAT call CALCTMAT Born 0 1.996114609203874E-002 Born 1 1.991573972688480E-002 Born 2 4.538759559604092E-005 Born 3 5.171667339428333E-008 Born 4 3.539110448712687E-011 call CALCTMAT call gdyson end call gdyson call RHOVAL, iatom: 1 Born 0 73.6204043485122 Born 1 1.991573972688480E-002 Born 2 4.538759559604092E-005 Born 3 5.171667339428333E-008 Born 4 3.539110448712687E-011 end RHOVAL call RHOVAL, iatom: 2 Born 0 1.996114609203874E-002 Born 1 1.991573972688480E-002 Born 2 4.538759559604092E-005 Born 3 5.171667339428333E-008 Born 4 3.539110448712687E-011 end RHOVAL call RHOVAL, iatom: 3 Born 0 1.996114609203874E-002 Born 1 1.991573972688480E-002 Born 2 4.538759559604092E-005 Born 3 5.171667339428333E-008 Born 4 3.539110448712687E-011 end RHOVAL call RHOVAL, iatom: 4 Born 0 1.996114609203874E-002 Born 1 1.991573972688480E-002 Born 2 4.538759559604092E-005 Born 3 5.171667339428333E-008 Born 4 3.539110448712687E-011 end RHOVAL call RHOVAL, iatom: 5 Born 0 1.996114609203874E-002 Born 1 1.991573972688480E-002 Born 2 4.538759559604092E-005 Born 3 5.171667339428333E-008 Born 4 3.539110448712687E-011 end RHOVAL call RHOVAL, iatom: 6 Born 0 1.996114609203874E-002 Born 1 1.991573972688480E-002 Born 2 4.538759559604092E-005 Born 3 5.171667339428333E-008 Born 4 3.539110448712687E-011 end RHOVAL call RHOVAL, iatom: 7 Born 0 1.996114609203874E-002 Born 1 1.991573972688480E-002 Born 2 4.538759559604092E-005 Born 3 5.171667339428333E-008 Born 4 3.539110448712687E-011 end RHOVAL call RHOVAL, iatom: 8 Born 0 1.996114609203874E-002 Born 1 1.991573972688480E-002 Born 2 4.538759559604092E-005 Born 3 5.171667339428333E-008 Born 4 3.539110448712687E-011 end RHOVAL call RHOVAL, iatom: 9 Born 0 1.996114609203874E-002 Born 1 1.991573972688480E-002 Born 2 4.538759559604092E-005 Born 3 5.171667339428333E-008 Born 4 3.539110448712687E-011 end RHOVAL call RHOVAL, iatom: 10 Born 0 1.996114609203874E-002 Born 1 1.991573972688480E-002 Born 2 4.538759559604092E-005 Born 3 5.171667339428333E-008 Born 4 3.539110448712687E-011 end RHOVAL call RHOVAL, iatom: 11 Born 0 1.996114609203874E-002 Born 1 1.991573972688480E-002 Born 2 4.538759559604092E-005 Born 3 5.171667339428333E-008 Born 4 3.539110448712687E-011 end RHOVAL call RHOVAL, iatom: 12 Born 0 1.996114609203874E-002 Born 1 1.991573972688480E-002 Born 2 4.538759559604092E-005 Born 3 5.171667339428333E-008 Born 4 3.539110448712687E-011 end RHOVAL call RHOVAL, iatom: 13 Born 0 1.996114609203874E-002 Born 1 1.991573972688480E-002 Born 2 4.538759559604092E-005 Born 3 5.171667339428333E-008 Born 4 3.539110448712687E-011 end RHOVAL [energyloop] Energy ie= 43 call CALCTMAT Born 0 52.7831067938861 Born 1 2.045641088991560E-002 Born 2 4.671717974459264E-005 Born 3 5.326185074172452E-008 Born 4 3.645962693897034E-011 call CALCTMAT call CALCTMAT Born 0 2.050317760269906E-002 Born 1 2.045641088991560E-002 Born 2 4.671717974459264E-005 Born 3 5.326185074172452E-008 Born 4 3.645962693897034E-011 call CALCTMAT call CALCTMAT Born 0 2.050317760269906E-002 Born 1 2.045641088991560E-002 Born 2 4.671717974459264E-005 Born 3 5.326185074172452E-008 Born 4 3.645962693897034E-011 call CALCTMAT call CALCTMAT Born 0 2.050317760269906E-002 Born 1 2.045641088991560E-002 Born 2 4.671717974459264E-005 Born 3 5.326185074172452E-008 Born 4 3.645962693897034E-011 call CALCTMAT call CALCTMAT Born 0 2.050317760269906E-002 Born 1 2.045641088991560E-002 Born 2 4.671717974459264E-005 Born 3 5.326185074172452E-008 Born 4 3.645962693897034E-011 call CALCTMAT call CALCTMAT Born 0 2.050317760269906E-002 Born 1 2.045641088991560E-002 Born 2 4.671717974459264E-005 Born 3 5.326185074172452E-008 Born 4 3.645962693897034E-011 call CALCTMAT call CALCTMAT Born 0 2.050317760269906E-002 Born 1 2.045641088991560E-002 Born 2 4.671717974459264E-005 Born 3 5.326185074172452E-008 Born 4 3.645962693897034E-011 call CALCTMAT call CALCTMAT Born 0 2.050317760269906E-002 Born 1 2.045641088991560E-002 Born 2 4.671717974459264E-005 Born 3 5.326185074172452E-008 Born 4 3.645962693897034E-011 call CALCTMAT call CALCTMAT Born 0 2.050317760269906E-002 Born 1 2.045641088991560E-002 Born 2 4.671717974459264E-005 Born 3 5.326185074172452E-008 Born 4 3.645962693897034E-011 call CALCTMAT call CALCTMAT Born 0 2.050317760269906E-002 Born 1 2.045641088991560E-002 Born 2 4.671717974459264E-005 Born 3 5.326185074172452E-008 Born 4 3.645962693897034E-011 call CALCTMAT call CALCTMAT Born 0 2.050317760269906E-002 Born 1 2.045641088991560E-002 Born 2 4.671717974459264E-005 Born 3 5.326185074172452E-008 Born 4 3.645962693897034E-011 call CALCTMAT call CALCTMAT Born 0 2.050317760269906E-002 Born 1 2.045641088991560E-002 Born 2 4.671717974459264E-005 Born 3 5.326185074172452E-008 Born 4 3.645962693897034E-011 call CALCTMAT call CALCTMAT Born 0 2.050317760269906E-002 Born 1 2.045641088991560E-002 Born 2 4.671717974459264E-005 Born 3 5.326185074172452E-008 Born 4 3.645962693897034E-011 call CALCTMAT call gdyson end call gdyson call RHOVAL, iatom: 1 Born 0 46.5290431804412 Born 1 2.045641088991560E-002 Born 2 4.671717974459264E-005 Born 3 5.326185074172452E-008 Born 4 3.645962693897034E-011 end RHOVAL call RHOVAL, iatom: 2 Born 0 2.050317760269906E-002 Born 1 2.045641088991560E-002 Born 2 4.671717974459264E-005 Born 3 5.326185074172452E-008 Born 4 3.645962693897034E-011 end RHOVAL call RHOVAL, iatom: 3 Born 0 2.050317760269906E-002 Born 1 2.045641088991560E-002 Born 2 4.671717974459264E-005 Born 3 5.326185074172452E-008 Born 4 3.645962693897034E-011 end RHOVAL call RHOVAL, iatom: 4 Born 0 2.050317760269906E-002 Born 1 2.045641088991560E-002 Born 2 4.671717974459264E-005 Born 3 5.326185074172452E-008 Born 4 3.645962693897034E-011 end RHOVAL call RHOVAL, iatom: 5 Born 0 2.050317760269906E-002 Born 1 2.045641088991560E-002 Born 2 4.671717974459264E-005 Born 3 5.326185074172452E-008 Born 4 3.645962693897034E-011 end RHOVAL call RHOVAL, iatom: 6 Born 0 2.050317760269906E-002 Born 1 2.045641088991560E-002 Born 2 4.671717974459264E-005 Born 3 5.326185074172452E-008 Born 4 3.645962693897034E-011 end RHOVAL call RHOVAL, iatom: 7 Born 0 2.050317760269906E-002 Born 1 2.045641088991560E-002 Born 2 4.671717974459264E-005 Born 3 5.326185074172452E-008 Born 4 3.645962693897034E-011 end RHOVAL call RHOVAL, iatom: 8 Born 0 2.050317760269906E-002 Born 1 2.045641088991560E-002 Born 2 4.671717974459264E-005 Born 3 5.326185074172452E-008 Born 4 3.645962693897034E-011 end RHOVAL call RHOVAL, iatom: 9 Born 0 2.050317760269906E-002 Born 1 2.045641088991560E-002 Born 2 4.671717974459264E-005 Born 3 5.326185074172452E-008 Born 4 3.645962693897034E-011 end RHOVAL call RHOVAL, iatom: 10 Born 0 2.050317760269906E-002 Born 1 2.045641088991560E-002 Born 2 4.671717974459264E-005 Born 3 5.326185074172452E-008 Born 4 3.645962693897034E-011 end RHOVAL call RHOVAL, iatom: 11 Born 0 2.050317760269906E-002 Born 1 2.045641088991560E-002 Born 2 4.671717974459264E-005 Born 3 5.326185074172452E-008 Born 4 3.645962693897034E-011 end RHOVAL call RHOVAL, iatom: 12 Born 0 2.050317760269906E-002 Born 1 2.045641088991560E-002 Born 2 4.671717974459264E-005 Born 3 5.326185074172452E-008 Born 4 3.645962693897034E-011 end RHOVAL call RHOVAL, iatom: 13 Born 0 2.050317760269906E-002 Born 1 2.045641088991560E-002 Born 2 4.671717974459264E-005 Born 3 5.326185074172452E-008 Born 4 3.645962693897034E-011 end RHOVAL 02.05.2018 16:34:28: <<<<<<<<<<<<<<<<<<< end energyloop <<<<<<<<<<<<<<<<<<< 02.05.2018 16:34:28: >>>>>>>>>>>>>>>>>>>>> WRMOMS >>>>>>>>>>>>>>>>>>>>> ############################################ l-decomposed valence charges ############################################ ATOM Ne ========================== 1 s = 0.70326287 p = 0.74547339 d = 9.55348615 ns 9.55348615 ------------------- TOT 10.99999290 ========================== 2 s = 0.70326287 p = 0.74547339 d = 9.55348615 ns 9.55348615 ------------------- TOT 10.99999290 ========================== 3 s = 0.70326287 p = 0.74547339 d = 9.55348615 ns 9.55348615 ------------------- TOT 10.99999290 ========================== 4 s = 0.70326287 p = 0.74547339 d = 9.55348615 ns 9.55348615 ------------------- TOT 10.99999290 ========================== 5 s = 0.70326287 p = 0.74547339 d = 9.55348615 ns 9.55348615 ------------------- TOT 10.99999290 ========================== 6 s = 0.70326287 p = 0.74547339 d = 9.55348615 ns 9.55348615 ------------------- TOT 10.99999290 ========================== 7 s = 0.70326287 p = 0.74547339 d = 9.55348615 ns 9.55348615 ------------------- TOT 10.99999290 ========================== 8 s = 0.70326287 p = 0.74547339 d = 9.55348615 ns 9.55348615 ------------------- TOT 10.99999290 ========================== 9 s = 0.70326287 p = 0.74547339 d = 9.55348615 ns 9.55348615 ------------------- TOT 10.99999290 ========================== 10 s = 0.70326287 p = 0.74547339 d = 9.55348615 ns 9.55348615 ------------------- TOT 10.99999290 ========================== 11 s = 0.70326287 p = 0.74547339 d = 9.55348615 ns 9.55348615 ------------------- TOT 10.99999290 ========================== 12 s = 0.70326287 p = 0.74547339 d = 9.55348615 ns 9.55348615 ------------------- TOT 10.99999290 ========================== 13 s = 0.70326287 p = 0.74547339 d = 9.55348615 ns 9.55348615 ------------------- TOT 10.99999290 ############################################ 02.05.2018 16:34:28: <<<<<<<<<<<<<<<<<<< end WRMOMS <<<<<<<<<<<<<<<<<<< 02.05.2018 16:34:28: >>>>>>>>>>>>>>>>>>>>> rhocore >>>>>>>>>>>>>>>>>>>>> ---------------------------------------------------- ------- MODULE RHOCORE ------- ---------------------------------------------------- ATOM 1 nuclear charge 29.000000 core charge = 18.000000 ATOM 2 nuclear charge 29.000000 core charge = 18.000000 ATOM 3 nuclear charge 29.000000 core charge = 18.000000 ATOM 4 nuclear charge 29.000000 core charge = 18.000000 ATOM 5 nuclear charge 29.000000 core charge = 18.000000 ATOM 6 nuclear charge 29.000000 core charge = 18.000000 ATOM 7 nuclear charge 29.000000 core charge = 18.000000 ATOM 8 nuclear charge 29.000000 core charge = 18.000000 ATOM 9 nuclear charge 29.000000 core charge = 18.000000 ATOM 10 nuclear charge 29.000000 core charge = 18.000000 ATOM 11 nuclear charge 29.000000 core charge = 18.000000 ATOM 12 nuclear charge 29.000000 core charge = 18.000000 ATOM 13 nuclear charge 29.000000 core charge = 18.000000 02.05.2018 16:34:28: <<<<<<<<<<<<<<<<<<< end rhocore <<<<<<<<<<<<<<<<<<< 02.05.2018 16:34:28: >>>>>>>>>>>>>>>>>>>>> rhototb >>>>>>>>>>>>>>>>>>>>> Atom 1 charge in wigner seitz cell = 28.999993 +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ITERATION 1 charge neutrality in unit cell = -0.000007 Atom 2 charge in wigner seitz cell = 28.999993 +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ITERATION 1 charge neutrality in unit cell = -0.000007 Atom 3 charge in wigner seitz cell = 28.999993 +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ITERATION 1 charge neutrality in unit cell = -0.000007 Atom 4 charge in wigner seitz cell = 28.999993 +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ITERATION 1 charge neutrality in unit cell = -0.000007 Atom 5 charge in wigner seitz cell = 28.999993 +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ITERATION 1 charge neutrality in unit cell = -0.000007 Atom 6 charge in wigner seitz cell = 28.999993 +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ITERATION 1 charge neutrality in unit cell = -0.000007 Atom 7 charge in wigner seitz cell = 28.999993 +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ITERATION 1 charge neutrality in unit cell = -0.000007 Atom 8 charge in wigner seitz cell = 28.999993 +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ITERATION 1 charge neutrality in unit cell = -0.000007 Atom 9 charge in wigner seitz cell = 28.999993 +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ITERATION 1 charge neutrality in unit cell = -0.000007 Atom 10 charge in wigner seitz cell = 28.999993 +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ITERATION 1 charge neutrality in unit cell = -0.000007 Atom 11 charge in wigner seitz cell = 28.999993 +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ITERATION 1 charge neutrality in unit cell = -0.000007 Atom 12 charge in wigner seitz cell = 28.999993 +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ITERATION 1 charge neutrality in unit cell = -0.000007 Atom 13 charge in wigner seitz cell = 28.999993 +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ITERATION 1 charge neutrality in unit cell = -0.000007 TOTAL mag. moment in unit cell = 0.000000 02.05.2018 16:34:28: <<<<<<<<<<<<<<<<<<< end rhototb <<<<<<<<<<<<<<<<<<< 02.05.2018 16:34:28: >>>>>>>>>>>>>>>>>>>>> vintras >>>>>>>>>>>>>>>>>>>>> 02.05.2018 16:34:28: <<<<<<<<<<<<<<<<<<< end vintras <<<<<<<<<<<<<<<<<<< 02.05.2018 16:34:28: >>>>>>>>>>>>>>>>>>>>> vinters2010 >>>>>>>>>>>>>>>>>>>>> 02.05.2018 16:34:28: <<<<<<<<<<<<<<<<<<< end vinters2010 <<<<<<<<<<<<<<<<<<< 02.05.2018 16:34:28: >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>> 02.05.2018 16:34:28: >>>>>>>>>>>>>>>>>>>>> total energy >>>>>>>>>>>>>>>>>>>>> 02.05.2018 16:34:28: >>>>>>>>>>>>>>>>>>>>> vxcdrv >>>>>>>>>>>>>>>>>>>>> SPHERE : read LEBEDEV mesh SPHERE for GGA: read LEBEDEV mesh 02.05.2018 16:34:29: <<<<<<<<<<<<<<<<<<< end vxcdrv <<<<<<<<<<<<<<<<<<< 02.05.2018 16:34:29: >>>>>>>>>>>>>>>>>>>>> shift >>>>>>>>>>>>>>>>>>>>> 02.05.2018 16:34:29: <<<<<<<<<<<<<<<<<<< end shift <<<<<<<<<<<<<<<<<<< 02.05.2018 16:34:29: >>>>>>>>>>>>>>>>>>>>> convoldrv >>>>>>>>>>>>>>>>>>>>> 02.05.2018 16:34:29: <<<<<<<<<<<<<<<<<<< end convoldrv <<<<<<<<<<<<<<<<<<< 02.05.2018 16:34:29: >>>>>>>>>>>>>>>>>>>>> mixstr >>>>>>>>>>>>>>>>>>>>> rms-error for atom 1 :v+ + v- = 2.8353D-05 rms-error non spherical contribution for atom 1 :v+ + v- = 3.8872D-06 rms-error for atom 2 :v+ + v- = 2.2917D-05 rms-error non spherical contribution for atom 2 :v+ + v- = 3.9836D-06 rms-error for atom 3 :v+ + v- = 2.2917D-05 rms-error non spherical contribution for atom 3 :v+ + v- = 3.9836D-06 rms-error for atom 4 :v+ + v- = 2.2917D-05 rms-error non spherical contribution for atom 4 :v+ + v- = 3.9836D-06 rms-error for atom 5 :v+ + v- = 2.2917D-05 rms-error non spherical contribution for atom 5 :v+ + v- = 3.9836D-06 rms-error for atom 6 :v+ + v- = 2.2917D-05 rms-error non spherical contribution for atom 6 :v+ + v- = 3.9836D-06 rms-error for atom 7 :v+ + v- = 2.2917D-05 rms-error non spherical contribution for atom 7 :v+ + v- = 3.9836D-06 rms-error for atom 8 :v+ + v- = 2.2917D-05 rms-error non spherical contribution for atom 8 :v+ + v- = 3.9836D-06 rms-error for atom 9 :v+ + v- = 2.2917D-05 rms-error non spherical contribution for atom 9 :v+ + v- = 3.9836D-06 rms-error for atom 10 :v+ + v- = 2.2917D-05 rms-error non spherical contribution for atom 10 :v+ + v- = 3.9836D-06 rms-error for atom 11 :v+ + v- = 2.2917D-05 rms-error non spherical contribution for atom 11 :v+ + v- = 3.9836D-06 rms-error for atom 12 :v+ + v- = 2.2917D-05 rms-error non spherical contribution for atom 12 :v+ + v- = 3.9836D-06 rms-error for atom 13 :v+ + v- = 2.2917D-05 rms-error non spherical contribution for atom 13 :v+ + v- = 3.9836D-06 ITERATION 1 average rms-error : v+ + v- = 2.3716D-05 02.05.2018 16:34:29: <<<<<<<<<<<<<<<<<<< end MIXSTR <<<<<<<<<<<<<<<<<<< 02.05.2018 16:34:29: >>>>>>>>>>>>>>>>>>>>> copy pot >>>>>>>>>>>>>>>>>>>>> cutting pot. ispin 1 iatom 1 ilm 2 rms 2.182707633879282E-016 cutting pot. ispin 1 iatom 1 ilm 3 rms 5.844088511327905E-018 cutting pot. ispin 1 iatom 1 ilm 4 rms 1.092021048410059E-016 cutting pot. ispin 1 iatom 1 ilm 5 rms 3.924036326963361E-018 cutting pot. ispin 1 iatom 1 ilm 6 rms 4.099801138120275E-018 cutting pot. ispin 1 iatom 1 ilm 7 rms 3.191052120412400E-015 cutting pot. ispin 1 iatom 1 ilm 8 rms 4.085454378948014E-018 cutting pot. ispin 1 iatom 1 ilm 9 rms 2.840230802634682E-017 cutting pot. ispin 1 iatom 1 ilm 10 rms 3.057325248813506E-017 cutting pot. ispin 1 iatom 1 ilm 11 rms 6.142776808700814E-018 cutting pot. ispin 1 iatom 1 ilm 12 rms 4.395023408127421E-017 cutting pot. ispin 1 iatom 1 ilm 13 rms 1.060923151118771E-017 cutting pot. ispin 1 iatom 1 ilm 14 rms 3.814748787845336E-017 cutting pot. ispin 1 iatom 1 ilm 15 rms 6.125847572779645E-017 cutting pot. ispin 1 iatom 1 ilm 16 rms 2.551995594577827E-017 cutting pot. ispin 1 iatom 1 ilm 17 rms 5.593256584488974E-018 cutting pot. ispin 1 iatom 1 ilm 18 rms 5.373323826539147E-018 cutting pot. ispin 1 iatom 1 ilm 19 rms 5.658625496648344E-018 cutting pot. ispin 1 iatom 1 ilm 20 rms 4.277119391780127E-018 cutting pot. ispin 1 iatom 1 ilm 22 rms 2.978027452123457E-018 cutting pot. ispin 1 iatom 1 ilm 23 rms 4.034402648119293E-017 cutting pot. ispin 1 iatom 1 ilm 24 rms 9.835834315429481E-018 cutting pot. ispin 1 iatom 2 ilm 4 rms 8.329841179861112E-017 cutting pot. ispin 1 iatom 2 ilm 5 rms 5.040788154918720E-017 cutting pot. ispin 1 iatom 2 ilm 7 rms 8.589447583157010E-009 cutting pot. ispin 1 iatom 2 ilm 8 rms 1.071762464672335E-016 cutting pot. ispin 1 iatom 2 ilm 9 rms 1.487735949478320E-008 cutting pot. ispin 1 iatom 2 ilm 11 rms 6.688790580405780E-018 cutting pot. ispin 1 iatom 2 ilm 12 rms 8.876225337539469E-008 cutting pot. ispin 1 iatom 2 ilm 14 rms 2.541740807459400E-017 cutting pot. ispin 1 iatom 2 ilm 15 rms 2.120411734850151E-008 cutting pot. ispin 1 iatom 2 ilm 16 rms 2.776459360583316E-017 cutting pot. ispin 1 iatom 2 ilm 17 rms 5.876504178466578E-018 cutting pot. ispin 1 iatom 2 ilm 18 rms 1.440395083985368E-008 cutting pot. ispin 1 iatom 2 ilm 19 rms 1.089340743781811E-017 cutting pot. ispin 1 iatom 2 ilm 20 rms 5.444181689233039E-009 cutting pot. ispin 1 iatom 2 ilm 22 rms 4.592983096197480E-018 cutting pot. ispin 1 iatom 2 ilm 23 rms 1.421050950457609E-008 cutting pot. ispin 1 iatom 2 ilm 24 rms 1.456225999672988E-017 cutting pot. ispin 1 iatom 3 ilm 2 rms 2.445526638207978E-016 cutting pot. ispin 1 iatom 3 ilm 5 rms 5.068473345588518E-017 cutting pot. ispin 1 iatom 3 ilm 6 rms 4.271161011487525E-017 cutting pot. ispin 1 iatom 3 ilm 7 rms 8.589447482904832E-009 cutting pot. ispin 1 iatom 3 ilm 9 rms 1.487735951807313E-008 cutting pot. ispin 1 iatom 3 ilm 10 rms 2.884328472783518E-017 cutting pot. ispin 1 iatom 3 ilm 11 rms 7.521842016255427E-018 cutting pot. ispin 1 iatom 3 ilm 12 rms 3.196760388616825E-017 cutting pot. ispin 1 iatom 3 ilm 14 rms 8.876225339981247E-008 cutting pot. ispin 1 iatom 3 ilm 15 rms 2.120411733289856E-008 cutting pot. ispin 1 iatom 3 ilm 17 rms 5.542852319513888E-018 cutting pot. ispin 1 iatom 3 ilm 18 rms 5.304034437666049E-018 cutting pot. ispin 1 iatom 3 ilm 19 rms 1.153801918567533E-017 cutting pot. ispin 1 iatom 3 ilm 20 rms 5.363829548153365E-018 cutting pot. ispin 1 iatom 3 ilm 22 rms 5.444181688990360E-009 cutting pot. ispin 1 iatom 3 ilm 23 rms 1.421050945794560E-008 cutting pot. ispin 1 iatom 3 ilm 24 rms 1.440395083964488E-008 cutting pot. ispin 1 iatom 4 ilm 2 rms 2.189979068896397E-016 cutting pot. ispin 1 iatom 4 ilm 5 rms 5.017508560851354E-017 cutting pot. ispin 1 iatom 4 ilm 6 rms 1.415653334151507E-017 cutting pot. ispin 1 iatom 4 ilm 7 rms 8.589447550201435E-009 cutting pot. ispin 1 iatom 4 ilm 9 rms 1.487735942362276E-008 cutting pot. ispin 1 iatom 4 ilm 10 rms 2.711049581022614E-017 cutting pot. ispin 1 iatom 4 ilm 11 rms 6.848141464220735E-018 cutting pot. ispin 1 iatom 4 ilm 12 rms 3.077466007149667E-017 cutting pot. ispin 1 iatom 4 ilm 14 rms 8.876225338592621E-008 cutting pot. ispin 1 iatom 4 ilm 15 rms 2.120411735933366E-008 cutting pot. ispin 1 iatom 4 ilm 17 rms 5.469715555144180E-018 cutting pot. ispin 1 iatom 4 ilm 18 rms 5.378142452491868E-018 cutting pot. ispin 1 iatom 4 ilm 19 rms 1.100442622211780E-017 cutting pot. ispin 1 iatom 4 ilm 20 rms 5.855663918715988E-018 cutting pot. ispin 1 iatom 4 ilm 22 rms 5.444181687035236E-009 cutting pot. ispin 1 iatom 4 ilm 23 rms 1.421050947254997E-008 cutting pot. ispin 1 iatom 4 ilm 24 rms 1.440395083416970E-008 cutting pot. ispin 1 iatom 5 ilm 4 rms 1.369274147240638E-016 cutting pot. ispin 1 iatom 5 ilm 5 rms 5.117397342234163E-017 cutting pot. ispin 1 iatom 5 ilm 7 rms 8.589447582964682E-009 cutting pot. ispin 1 iatom 5 ilm 8 rms 1.079324836520910E-016 cutting pot. ispin 1 iatom 5 ilm 9 rms 1.487735944362237E-008 cutting pot. ispin 1 iatom 5 ilm 11 rms 7.417395117325362E-018 cutting pot. ispin 1 iatom 5 ilm 12 rms 8.876225339421749E-008 cutting pot. ispin 1 iatom 5 ilm 14 rms 2.827612231082990E-017 cutting pot. ispin 1 iatom 5 ilm 15 rms 2.120411734293116E-008 cutting pot. ispin 1 iatom 5 ilm 16 rms 3.168667779627268E-017 cutting pot. ispin 1 iatom 5 ilm 17 rms 5.404191638210069E-018 cutting pot. ispin 1 iatom 5 ilm 18 rms 1.440395083428639E-008 cutting pot. ispin 1 iatom 5 ilm 19 rms 1.017229078308099E-017 cutting pot. ispin 1 iatom 5 ilm 20 rms 5.444181687320482E-009 cutting pot. ispin 1 iatom 5 ilm 22 rms 4.992589103230517E-018 cutting pot. ispin 1 iatom 5 ilm 23 rms 1.421050949809492E-008 cutting pot. ispin 1 iatom 5 ilm 24 rms 1.398814545682633E-017 cutting pot. ispin 1 iatom 6 ilm 3 rms 5.359659804095511E-017 cutting pot. ispin 1 iatom 6 ilm 6 rms 7.877972876149539E-018 cutting pot. ispin 1 iatom 6 ilm 7 rms 1.717889497033300E-008 cutting pot. ispin 1 iatom 6 ilm 8 rms 7.466533577420547E-018 cutting pot. ispin 1 iatom 6 ilm 9 rms 8.127558458340584E-017 cutting pot. ispin 1 iatom 6 ilm 11 rms 7.046351788870317E-018 cutting pot. ispin 1 iatom 6 ilm 12 rms 8.286128181393520E-008 cutting pot. ispin 1 iatom 6 ilm 13 rms 9.892389538648227E-018 cutting pot. ispin 1 iatom 6 ilm 14 rms 8.286128179854605E-008 cutting pot. ispin 1 iatom 6 ilm 15 rms 4.681065230275482E-018 cutting pot. ispin 1 iatom 6 ilm 17 rms 5.934171591829852E-018 cutting pot. ispin 1 iatom 6 ilm 18 rms 3.293117030057929E-018 cutting pot. ispin 1 iatom 6 ilm 19 rms 1.539847116731539E-008 cutting pot. ispin 1 iatom 6 ilm 20 rms 5.181724021406438E-018 cutting pot. ispin 1 iatom 6 ilm 22 rms 3.758407855007890E-018 cutting pot. ispin 1 iatom 6 ilm 23 rms 4.577989108960422E-017 cutting pot. ispin 1 iatom 6 ilm 24 rms 5.475702747687035E-018 cutting pot. ispin 1 iatom 7 ilm 3 rms 1.079350444996099E-016 cutting pot. ispin 1 iatom 7 ilm 6 rms 5.086209012360769E-017 cutting pot. ispin 1 iatom 7 ilm 7 rms 1.717889497105660E-008 cutting pot. ispin 1 iatom 7 ilm 8 rms 4.021023055925614E-018 cutting pot. ispin 1 iatom 7 ilm 9 rms 2.350598548694815E-017 cutting pot. ispin 1 iatom 7 ilm 11 rms 6.450772904675289E-018 cutting pot. ispin 1 iatom 7 ilm 12 rms 8.286128179798134E-008 cutting pot. ispin 1 iatom 7 ilm 13 rms 1.666206887625774E-017 cutting pot. ispin 1 iatom 7 ilm 14 rms 8.286128180894729E-008 cutting pot. ispin 1 iatom 7 ilm 15 rms 1.188559719379768E-017 cutting pot. ispin 1 iatom 7 ilm 17 rms 6.236055191936251E-018 cutting pot. ispin 1 iatom 7 ilm 18 rms 6.761392603858148E-018 cutting pot. ispin 1 iatom 7 ilm 19 rms 1.539847115531468E-008 cutting pot. ispin 1 iatom 7 ilm 20 rms 6.476371221838739E-018 cutting pot. ispin 1 iatom 7 ilm 22 rms 3.673585715406546E-018 cutting pot. ispin 1 iatom 7 ilm 23 rms 3.753020897676450E-017 cutting pot. ispin 1 iatom 7 ilm 24 rms 5.431495974683499E-018 cutting pot. ispin 1 iatom 8 ilm 3 rms 6.275882074554196E-018 cutting pot. ispin 1 iatom 8 ilm 6 rms 5.716180161963539E-018 cutting pot. ispin 1 iatom 8 ilm 7 rms 1.717889491100841E-008 cutting pot. ispin 1 iatom 8 ilm 8 rms 4.623021073962762E-018 cutting pot. ispin 1 iatom 8 ilm 9 rms 2.879691579879304E-017 cutting pot. ispin 1 iatom 8 ilm 11 rms 6.807417127591016E-018 cutting pot. ispin 1 iatom 8 ilm 12 rms 8.286128183095379E-008 cutting pot. ispin 1 iatom 8 ilm 13 rms 1.014761891081200E-017 cutting pot. ispin 1 iatom 8 ilm 14 rms 8.286128182122669E-008 cutting pot. ispin 1 iatom 8 ilm 15 rms 1.613996943469612E-017 cutting pot. ispin 1 iatom 8 ilm 17 rms 5.495639143782229E-018 cutting pot. ispin 1 iatom 8 ilm 18 rms 3.331227938671716E-018 cutting pot. ispin 1 iatom 8 ilm 19 rms 1.539847115544482E-008 cutting pot. ispin 1 iatom 8 ilm 20 rms 5.723233044907993E-018 cutting pot. ispin 1 iatom 8 ilm 22 rms 3.137547784739411E-018 cutting pot. ispin 1 iatom 8 ilm 23 rms 4.207360788228706E-017 cutting pot. ispin 1 iatom 8 ilm 24 rms 3.851743880562915E-018 cutting pot. ispin 1 iatom 9 ilm 3 rms 6.247730963661820E-018 cutting pot. ispin 1 iatom 9 ilm 6 rms 4.195092280046967E-018 cutting pot. ispin 1 iatom 9 ilm 7 rms 1.717889498742727E-008 cutting pot. ispin 1 iatom 9 ilm 8 rms 5.804183437986847E-017 cutting pot. ispin 1 iatom 9 ilm 9 rms 4.655145242685757E-017 cutting pot. ispin 1 iatom 9 ilm 11 rms 6.599823949644258E-018 cutting pot. ispin 1 iatom 9 ilm 12 rms 8.286128181319565E-008 cutting pot. ispin 1 iatom 9 ilm 13 rms 1.059250345569976E-017 cutting pot. ispin 1 iatom 9 ilm 14 rms 8.286128182908395E-008 cutting pot. ispin 1 iatom 9 ilm 15 rms 4.035726351702172E-018 cutting pot. ispin 1 iatom 9 ilm 17 rms 4.961920901828487E-018 cutting pot. ispin 1 iatom 9 ilm 18 rms 2.841484492992720E-018 cutting pot. ispin 1 iatom 9 ilm 19 rms 1.539847115436178E-008 cutting pot. ispin 1 iatom 9 ilm 20 rms 5.841701775348142E-018 cutting pot. ispin 1 iatom 9 ilm 22 rms 3.393189604534966E-018 cutting pot. ispin 1 iatom 9 ilm 23 rms 3.142233047788132E-017 cutting pot. ispin 1 iatom 9 ilm 24 rms 8.649095599844414E-018 cutting pot. ispin 1 iatom 10 ilm 4 rms 1.095679405350081E-016 cutting pot. ispin 1 iatom 10 ilm 5 rms 5.718416054831099E-017 cutting pot. ispin 1 iatom 10 ilm 7 rms 8.589447599047317E-009 cutting pot. ispin 1 iatom 10 ilm 8 rms 1.150142581329100E-016 cutting pot. ispin 1 iatom 10 ilm 9 rms 1.487735948059610E-008 cutting pot. ispin 1 iatom 10 ilm 11 rms 8.068148740147714E-018 cutting pot. ispin 1 iatom 10 ilm 12 rms 8.876225340485048E-008 cutting pot. ispin 1 iatom 10 ilm 14 rms 1.861994264271608E-017 cutting pot. ispin 1 iatom 10 ilm 15 rms 2.120411734810874E-008 cutting pot. ispin 1 iatom 10 ilm 16 rms 2.698305739216703E-017 cutting pot. ispin 1 iatom 10 ilm 17 rms 5.742668870273675E-018 cutting pot. ispin 1 iatom 10 ilm 18 rms 1.440395083439355E-008 cutting pot. ispin 1 iatom 10 ilm 19 rms 1.206968191357568E-017 cutting pot. ispin 1 iatom 10 ilm 20 rms 5.444181685251312E-009 cutting pot. ispin 1 iatom 10 ilm 22 rms 5.882063454959873E-018 cutting pot. ispin 1 iatom 10 ilm 23 rms 1.421050950269904E-008 cutting pot. ispin 1 iatom 10 ilm 24 rms 1.532146576336964E-017 cutting pot. ispin 1 iatom 11 ilm 2 rms 2.172093586800773E-016 cutting pot. ispin 1 iatom 11 ilm 5 rms 5.798748500657465E-017 cutting pot. ispin 1 iatom 11 ilm 6 rms 5.324770638540941E-017 cutting pot. ispin 1 iatom 11 ilm 7 rms 8.589447551113661E-009 cutting pot. ispin 1 iatom 11 ilm 9 rms 1.487735953673347E-008 cutting pot. ispin 1 iatom 11 ilm 10 rms 2.489419289332987E-017 cutting pot. ispin 1 iatom 11 ilm 11 rms 7.922793717725229E-018 cutting pot. ispin 1 iatom 11 ilm 12 rms 2.311046969678176E-017 cutting pot. ispin 1 iatom 11 ilm 14 rms 8.876225340516106E-008 cutting pot. ispin 1 iatom 11 ilm 15 rms 2.120411733100171E-008 cutting pot. ispin 1 iatom 11 ilm 17 rms 5.314357688317553E-018 cutting pot. ispin 1 iatom 11 ilm 18 rms 6.670422699275166E-018 cutting pot. ispin 1 iatom 11 ilm 19 rms 1.181206265489376E-017 cutting pot. ispin 1 iatom 11 ilm 20 rms 5.572412928730883E-018 cutting pot. ispin 1 iatom 11 ilm 22 rms 5.444181686197693E-009 cutting pot. ispin 1 iatom 11 ilm 23 rms 1.421050946239448E-008 cutting pot. ispin 1 iatom 11 ilm 24 rms 1.440395083508684E-008 cutting pot. ispin 1 iatom 12 ilm 2 rms 2.159320893449742E-016 cutting pot. ispin 1 iatom 12 ilm 5 rms 5.703421591822546E-017 cutting pot. ispin 1 iatom 12 ilm 6 rms 4.512261460078996E-018 cutting pot. ispin 1 iatom 12 ilm 7 rms 8.589447554216885E-009 cutting pot. ispin 1 iatom 12 ilm 9 rms 1.487735939342233E-008 cutting pot. ispin 1 iatom 12 ilm 10 rms 2.502920545018466E-017 cutting pot. ispin 1 iatom 12 ilm 11 rms 7.972134123272679E-018 cutting pot. ispin 1 iatom 12 ilm 12 rms 2.311552870801708E-017 cutting pot. ispin 1 iatom 12 ilm 14 rms 8.876225338749764E-008 cutting pot. ispin 1 iatom 12 ilm 15 rms 2.120411734341989E-008 cutting pot. ispin 1 iatom 12 ilm 17 rms 5.783776082637889E-018 cutting pot. ispin 1 iatom 12 ilm 18 rms 5.242578959198815E-018 cutting pot. ispin 1 iatom 12 ilm 19 rms 1.215644837293716E-017 cutting pot. ispin 1 iatom 12 ilm 20 rms 4.947126504703233E-018 cutting pot. ispin 1 iatom 12 ilm 22 rms 5.444181686451657E-009 cutting pot. ispin 1 iatom 12 ilm 23 rms 1.421050945096464E-008 cutting pot. ispin 1 iatom 12 ilm 24 rms 1.440395083355729E-008 cutting pot. ispin 1 iatom 13 ilm 4 rms 1.085485284989964E-016 cutting pot. ispin 1 iatom 13 ilm 5 rms 5.900378854351368E-017 cutting pot. ispin 1 iatom 13 ilm 7 rms 8.589447521675721E-009 cutting pot. ispin 1 iatom 13 ilm 8 rms 1.146733584537564E-016 cutting pot. ispin 1 iatom 13 ilm 9 rms 1.487735942352113E-008 cutting pot. ispin 1 iatom 13 ilm 11 rms 6.998992570531662E-018 cutting pot. ispin 1 iatom 13 ilm 12 rms 8.876225341342551E-008 cutting pot. ispin 1 iatom 13 ilm 14 rms 1.495091302786317E-017 cutting pot. ispin 1 iatom 13 ilm 15 rms 2.120411732833824E-008 cutting pot. ispin 1 iatom 13 ilm 16 rms 1.414099384947571E-017 cutting pot. ispin 1 iatom 13 ilm 17 rms 5.730809024812981E-018 cutting pot. ispin 1 iatom 13 ilm 18 rms 1.440395083528906E-008 cutting pot. ispin 1 iatom 13 ilm 19 rms 1.166690458395086E-017 cutting pot. ispin 1 iatom 13 ilm 20 rms 5.444181687443790E-009 cutting pot. ispin 1 iatom 13 ilm 22 rms 5.226663317416961E-018 cutting pot. ispin 1 iatom 13 ilm 23 rms 1.421050947777347E-008 cutting pot. ispin 1 iatom 13 ilm 24 rms 1.544666676892021E-017 02.05.2018 16:34:29: <<<<<<<<<<<<<<<<<<< end copy pot <<<<<<<<<<<<<<<<<<< 02.05.2018 16:34:29: >>>>>>>>>>>>>>>>>>>>> rites >>>>>>>>>>>>>>>>>>>>> 02.05.2018 16:34:29: <<<<<<<<<<<<<<<<<<< end rites <<<<<<<<<<<<<<<<<<< 02.05.2018 16:34:29: >>>>>>>>>>>>>>>>>>>>> ETOTB1 >>>>>>>>>>>>>>>>>>>>> ================================ TOTAL ENERGIES =============================== Total energies atom 1 ----------------------- single particle energies paramagnetic core contribution : s = -1466.08520122 p = -426.10413944 valence contribution : s = -0.28957171 p = -0.20962696 d = -1.90185160 ns 0.00061576 -------------------------------------------------------------------- total contribution of the single particle energies : -1894.58977517 band energy per atom : -2.4004345126 coulomb contribution : 0 1423.32498391 1 0.00000000 2 0.00000000 3 0.00000000 4 -0.00022621 -------------------------------------------------------------------- tot. coulomb contribution : 1423.32475770 ex.-cor. contribution : 0 -130.07914910 1 0.00000000 2 0.00000000 3 0.00000000 4 0.00110307 -------------------------------------------------------------------- tot. ex.-cor. contribution : -130.07804603 eff. pot. contribution : -2710.47617687 total double counting contribution : -1417.22946520 Total contribution of atom 1 = -3311.81924037 Total energies atom 2 ----------------------- single particle energies paramagnetic core contribution : s = -1466.08520122 p = -426.10413944 valence contribution : s = -0.28957171 p = -0.20962696 d = -1.90185160 ns 0.00061576 -------------------------------------------------------------------- total contribution of the single particle energies : -1894.58977517 band energy per atom : -2.4004345126 coulomb contribution : 0 1423.32498390 1 0.00000000 2 0.00000000 3 0.00000000 4 -0.00022622 -------------------------------------------------------------------- tot. coulomb contribution : 1423.32475768 ex.-cor. contribution : 0 -130.07914910 1 0.00000000 2 0.00000000 3 0.00000000 4 0.00110307 -------------------------------------------------------------------- tot. ex.-cor. contribution : -130.07804603 eff. pot. contribution : -2710.47617687 total double counting contribution : -1417.22946522 Total contribution of atom 2 = -3311.81924039 Total energies atom 3 ----------------------- single particle energies paramagnetic core contribution : s = -1466.08520122 p = -426.10413944 valence contribution : s = -0.28957171 p = -0.20962696 d = -1.90185160 ns 0.00061576 -------------------------------------------------------------------- total contribution of the single particle energies : -1894.58977517 band energy per atom : -2.4004345126 coulomb contribution : 0 1423.32498390 1 0.00000000 2 0.00000000 3 0.00000000 4 -0.00022622 -------------------------------------------------------------------- tot. coulomb contribution : 1423.32475768 ex.-cor. contribution : 0 -130.07914910 1 0.00000000 2 0.00000000 3 0.00000000 4 0.00110307 -------------------------------------------------------------------- tot. ex.-cor. contribution : -130.07804603 eff. pot. contribution : -2710.47617687 total double counting contribution : -1417.22946522 Total contribution of atom 3 = -3311.81924039 Total energies atom 4 ----------------------- single particle energies paramagnetic core contribution : s = -1466.08520122 p = -426.10413944 valence contribution : s = -0.28957171 p = -0.20962696 d = -1.90185160 ns 0.00061576 -------------------------------------------------------------------- total contribution of the single particle energies : -1894.58977517 band energy per atom : -2.4004345126 coulomb contribution : 0 1423.32498390 1 0.00000000 2 0.00000000 3 0.00000000 4 -0.00022622 -------------------------------------------------------------------- tot. coulomb contribution : 1423.32475768 ex.-cor. contribution : 0 -130.07914910 1 0.00000000 2 0.00000000 3 0.00000000 4 0.00110307 -------------------------------------------------------------------- tot. ex.-cor. contribution : -130.07804603 eff. pot. contribution : -2710.47617687 total double counting contribution : -1417.22946522 Total contribution of atom 4 = -3311.81924039 Total energies atom 5 ----------------------- single particle energies paramagnetic core contribution : s = -1466.08520122 p = -426.10413944 valence contribution : s = -0.28957171 p = -0.20962696 d = -1.90185160 ns 0.00061576 -------------------------------------------------------------------- total contribution of the single particle energies : -1894.58977517 band energy per atom : -2.4004345126 coulomb contribution : 0 1423.32498390 1 0.00000000 2 0.00000000 3 0.00000000 4 -0.00022622 -------------------------------------------------------------------- tot. coulomb contribution : 1423.32475768 ex.-cor. contribution : 0 -130.07914910 1 0.00000000 2 0.00000000 3 0.00000000 4 0.00110307 -------------------------------------------------------------------- tot. ex.-cor. contribution : -130.07804603 eff. pot. contribution : -2710.47617687 total double counting contribution : -1417.22946522 Total contribution of atom 5 = -3311.81924039 Total energies atom 6 ----------------------- single particle energies paramagnetic core contribution : s = -1466.08520122 p = -426.10413944 valence contribution : s = -0.28957171 p = -0.20962696 d = -1.90185160 ns 0.00061576 -------------------------------------------------------------------- total contribution of the single particle energies : -1894.58977517 band energy per atom : -2.4004345126 coulomb contribution : 0 1423.32498390 1 0.00000000 2 0.00000000 3 0.00000000 4 -0.00022622 -------------------------------------------------------------------- tot. coulomb contribution : 1423.32475768 ex.-cor. contribution : 0 -130.07914910 1 0.00000000 2 0.00000000 3 0.00000000 4 0.00110307 -------------------------------------------------------------------- tot. ex.-cor. contribution : -130.07804603 eff. pot. contribution : -2710.47617687 total double counting contribution : -1417.22946522 Total contribution of atom 6 = -3311.81924039 Total energies atom 7 ----------------------- single particle energies paramagnetic core contribution : s = -1466.08520122 p = -426.10413944 valence contribution : s = -0.28957171 p = -0.20962696 d = -1.90185160 ns 0.00061576 -------------------------------------------------------------------- total contribution of the single particle energies : -1894.58977517 band energy per atom : -2.4004345126 coulomb contribution : 0 1423.32498390 1 0.00000000 2 0.00000000 3 0.00000000 4 -0.00022622 -------------------------------------------------------------------- tot. coulomb contribution : 1423.32475768 ex.-cor. contribution : 0 -130.07914910 1 0.00000000 2 0.00000000 3 0.00000000 4 0.00110307 -------------------------------------------------------------------- tot. ex.-cor. contribution : -130.07804603 eff. pot. contribution : -2710.47617687 total double counting contribution : -1417.22946522 Total contribution of atom 7 = -3311.81924039 Total energies atom 8 ----------------------- single particle energies paramagnetic core contribution : s = -1466.08520122 p = -426.10413944 valence contribution : s = -0.28957171 p = -0.20962696 d = -1.90185160 ns 0.00061576 -------------------------------------------------------------------- total contribution of the single particle energies : -1894.58977517 band energy per atom : -2.4004345126 coulomb contribution : 0 1423.32498390 1 0.00000000 2 0.00000000 3 0.00000000 4 -0.00022622 -------------------------------------------------------------------- tot. coulomb contribution : 1423.32475768 ex.-cor. contribution : 0 -130.07914910 1 0.00000000 2 0.00000000 3 0.00000000 4 0.00110307 -------------------------------------------------------------------- tot. ex.-cor. contribution : -130.07804603 eff. pot. contribution : -2710.47617687 total double counting contribution : -1417.22946522 Total contribution of atom 8 = -3311.81924039 Total energies atom 9 ----------------------- single particle energies paramagnetic core contribution : s = -1466.08520122 p = -426.10413944 valence contribution : s = -0.28957171 p = -0.20962696 d = -1.90185160 ns 0.00061576 -------------------------------------------------------------------- total contribution of the single particle energies : -1894.58977517 band energy per atom : -2.4004345126 coulomb contribution : 0 1423.32498390 1 0.00000000 2 0.00000000 3 0.00000000 4 -0.00022622 -------------------------------------------------------------------- tot. coulomb contribution : 1423.32475768 ex.-cor. contribution : 0 -130.07914910 1 0.00000000 2 0.00000000 3 0.00000000 4 0.00110307 -------------------------------------------------------------------- tot. ex.-cor. contribution : -130.07804603 eff. pot. contribution : -2710.47617687 total double counting contribution : -1417.22946522 Total contribution of atom 9 = -3311.81924039 Total energies atom 10 ----------------------- single particle energies paramagnetic core contribution : s = -1466.08520122 p = -426.10413944 valence contribution : s = -0.28957171 p = -0.20962696 d = -1.90185160 ns 0.00061576 -------------------------------------------------------------------- total contribution of the single particle energies : -1894.58977517 band energy per atom : -2.4004345126 coulomb contribution : 0 1423.32498390 1 0.00000000 2 0.00000000 3 0.00000000 4 -0.00022622 -------------------------------------------------------------------- tot. coulomb contribution : 1423.32475768 ex.-cor. contribution : 0 -130.07914910 1 0.00000000 2 0.00000000 3 0.00000000 4 0.00110307 -------------------------------------------------------------------- tot. ex.-cor. contribution : -130.07804603 eff. pot. contribution : -2710.47617687 total double counting contribution : -1417.22946522 Total contribution of atom 10 = -3311.81924039 Total energies atom 11 ----------------------- single particle energies paramagnetic core contribution : s = -1466.08520122 p = -426.10413944 valence contribution : s = -0.28957171 p = -0.20962696 d = -1.90185160 ns 0.00061576 -------------------------------------------------------------------- total contribution of the single particle energies : -1894.58977517 band energy per atom : -2.4004345126 coulomb contribution : 0 1423.32498390 1 0.00000000 2 0.00000000 3 0.00000000 4 -0.00022622 -------------------------------------------------------------------- tot. coulomb contribution : 1423.32475768 ex.-cor. contribution : 0 -130.07914910 1 0.00000000 2 0.00000000 3 0.00000000 4 0.00110307 -------------------------------------------------------------------- tot. ex.-cor. contribution : -130.07804603 eff. pot. contribution : -2710.47617687 total double counting contribution : -1417.22946522 Total contribution of atom 11 = -3311.81924039 Total energies atom 12 ----------------------- single particle energies paramagnetic core contribution : s = -1466.08520122 p = -426.10413944 valence contribution : s = -0.28957171 p = -0.20962696 d = -1.90185160 ns 0.00061576 -------------------------------------------------------------------- total contribution of the single particle energies : -1894.58977517 band energy per atom : -2.4004345126 coulomb contribution : 0 1423.32498390 1 0.00000000 2 0.00000000 3 0.00000000 4 -0.00022622 -------------------------------------------------------------------- tot. coulomb contribution : 1423.32475768 ex.-cor. contribution : 0 -130.07914910 1 0.00000000 2 0.00000000 3 0.00000000 4 0.00110307 -------------------------------------------------------------------- tot. ex.-cor. contribution : -130.07804603 eff. pot. contribution : -2710.47617687 total double counting contribution : -1417.22946522 Total contribution of atom 12 = -3311.81924039 Total energies atom 13 ----------------------- single particle energies paramagnetic core contribution : s = -1466.08520122 p = -426.10413944 valence contribution : s = -0.28957171 p = -0.20962696 d = -1.90185160 ns 0.00061576 -------------------------------------------------------------------- total contribution of the single particle energies : -1894.58977517 band energy per atom : -2.4004345126 coulomb contribution : 0 1423.32498390 1 0.00000000 2 0.00000000 3 0.00000000 4 -0.00022622 -------------------------------------------------------------------- tot. coulomb contribution : 1423.32475768 ex.-cor. contribution : 0 -130.07914910 1 0.00000000 2 0.00000000 3 0.00000000 4 0.00110307 -------------------------------------------------------------------- tot. ex.-cor. contribution : -130.07804603 eff. pot. contribution : -2710.47617687 total double counting contribution : -1417.22946522 Total contribution of atom 13 = -3311.81924039 sum of band energies : -31.2056486635 ---------------------------------------------------------------------- ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TOTAL ENERGY in ryd. : -43053.65012505 eV : -585779.35287144 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 02.05.2018 16:34:29: <<<<<<<<<<<<<<<<<<< end ETOTB1 <<<<<<<<<<<<<<<<<<< 02.05.2018 16:34:29: >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> 02.05.2018 16:34:29: >>>>>>>>>>>>>>>>>>>>> end program >>>>>>>>>>>>>>>>>>>>> 02.05.2018 16:34:29: >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> PK!]]9masci_tools/tests/files/kkrimp_parser/test2/out_potentialCu29 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kkrimp_v1.2-26-g84cbc08_serial_20180502163421 2.38779078000000 4.82381975000676 2.38779078000000 29.00000 3.41096 0.6285993399 0.7168465117 484 0.25000000D-01 0.39783834D-03 5 1 0 -6.48338926687D+02 0 -7.71318775307D+01 0 -7.57179639043D+00 1 -6.65450234120D+01 1 -4.47233316155D+00 484 199 25 1 2.1759441523018D+02 2.1819475080749D+02 2.1881026236697D+02 2.1917688185765D+02 2.1944135872046D+02 2.1965147406096D+02 2.1982711562857D+02 2.1997904825423D+02 2.2011373491322D+02 2.2023534840148D+02 2.2034673451484D+02 2.2044992337168D+02 2.2054641278738D+02 2.2063734116153D+02 2.2072359294082D+02 2.2080587063205D+02 2.2088474038225D+02 2.2096066680867D+02 2.2103403469802D+02 2.2110516797233D+02 2.2117434060218D+02 2.2124178803200D+02 2.2130771274044D+02 2.2137229176865D+02 2.2143567942083D+02 2.2149801263952D+02 2.2155941208437D+02 2.2161998625148D+02 2.2167983158616D+02 2.2173903583539D+02 2.2179767756105D+02 2.2185582900557D+02 2.2191355521989D+02 2.2197091660943D+02 2.2202796780683D+02 2.2208476000181D+02 2.2214133963982D+02 2.2219775058279D+02 2.2225402975912D+02 2.2231022136274D+02 2.2236635669203D+02 2.2242246888432D+02 2.2247858808059D+02 2.2253474336281D+02 2.2259096113770D+02 2.2264726703007D+02 2.2270368423197D+02 2.2276023536191D+02 2.2281694078753D+02 2.2287382045783D+02 2.2293089220513D+02 2.2298817355560D+02 2.2304568001469D+02 2.2310342685981D+02 2.2316142741226D+02 2.2321969481495D+02 2.2327824029306D+02 2.2333707491898D+02 2.2339620786334D+02 2.2345564814863D+02 2.2351540289195D+02 2.2357547904851D+02 2.2363588164683D+02 2.2369661552312D+02 2.2375768354952D+02 2.2381908836002D+02 2.2388083057214D+02 2.2394291050486D+02 2.2400532639407D+02 2.2406807610284D+02 2.2413115533076D+02 2.2419455931677D+02 2.2425828104263D+02 2.2432231292836D+02 2.2438664502980D+02 2.2445126672689D+02 2.2451616491525D+02 2.2458132568737D+02 2.2464673251819D+02 2.2471236793925D+02 2.2477821171821D+02 2.2484424252598D+02 2.2491043611020D+02 2.2497676695536D+02 2.2504320645021D+02 2.2510972454100D+02 2.2517628789281D+02 2.2524286153598D+02 2.2530940702151D+02 2.2537588406077D+02 2.2544224867516D+02 2.2550845482934D+02 2.2557445257532D+02 2.2564018967957D+02 2.2570560976184D+02 2.2577065391661D+02 2.2583525884706D+02 2.2589935848143D+02 2.2596288210274D+02 2.2602575596069D+02 2.2608790139794D+02 2.2614923645843D+02 2.2620967401113D+02 2.2626912335583D+02 2.2632748834555D+02 2.2638466899108D+02 2.2644055958332D+02 2.2649505029826D+02 2.2654802532084D+02 2.2659936445204D+02 2.2664894123635D+02 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6.060000136494637E-002 gref->gmat 6.999999750405550E-004 gonsite->density 8.839999884366989E-002 vpot->tmat 5.270000174641609E-002 gref->gmat 6.000000284984708E-004 gonsite->density 9.040000289678574E-002 vpot->tmat 5.449999868869781E-002 gref->gmat 1.099999994039536E-003 gonsite->density 9.260000288486481E-002 vpot->tmat 5.050000175833702E-002 gref->gmat 6.000000284984708E-004 gonsite->density 9.309999644756317E-002 vpot->tmat 5.130000039935112E-002 gref->gmat 6.999999750405550E-004 gonsite->density 0.113700002431870 vpot->tmat 5.429999902844429E-002 gref->gmat 1.099999994039536E-003 gonsite->density 0.103399999439716 vpot->tmat 7.169999927282333E-002 gref->gmat 1.000000047497451E-003 gonsite->density 0.110699996352196 vpot->tmat 6.109999865293503E-002 gref->gmat 1.000000047497451E-003 gonsite->density 0.109099999070168 vpot->tmat 5.959999933838844E-002 gref->gmat 8.999999845400453E-004 gonsite->density 0.132799997925758 vpot->tmat 6.899999827146530E-002 gref->gmat 1.200000056996942E-003 gonsite->density 0.173999994993210 vpot->tmat 9.459999948740005E-002 gref->gmat 1.200000056996942E-003 gonsite->density 0.173099994659424 vpot->tmat 0.112300001084805 gref->gmat 5.200000014156103E-003 gonsite->density 0.286199986934662 vpot->tmat 8.320000022649765E-002 gref->gmat 1.300000003539026E-003 gonsite->density 0.155599996447563 vpot->tmat 7.039999961853027E-002 gref->gmat 1.300000003539026E-003 gonsite->density 0.144099995493889 vpot->tmat 7.150000333786011E-002 gref->gmat 1.099999994039536E-003 gonsite->density 0.122800000011921 vpot->tmat 5.119999870657921E-002 gref->gmat 6.000000284984708E-004 gonsite->density 8.850000053644180E-002 vpot->tmat 4.930000007152557E-002 gref->gmat 7.999999797903001E-004 gonsite->density 8.780000358819962E-002 vpot->tmat 5.009999871253967E-002 gref->gmat 6.000000284984708E-004 gonsite->density 8.969999849796295E-002 vpot->tmat 7.090000063180923E-002 gref->gmat 6.999999750405550E-004 gonsite->density 0.107100002467632 vpot->tmat 5.790000036358833E-002 gref->gmat 6.999999750405550E-004 gonsite->density 0.106299996376038 vpot->tmat 6.199999898672104E-002 gref->gmat 8.999999845400453E-004 gonsite->density 0.103600002825260 vpot->tmat 0.107400000095367 gref->gmat 1.900000032037497E-003 gonsite->density 0.115599997341633 vpot->tmat 6.100000068545341E-002 gref->gmat 6.000000284984708E-004 gonsite->density 8.749999850988388E-002 vpot->tmat 5.059999972581863E-002 gref->gmat 2.099999925121665E-003 gonsite->density 8.540000021457672E-002 vpot->tmat 4.859999939799309E-002 gref->gmat 4.300000146031380E-003 gonsite->density 9.549999982118607E-002 vpot->tmat 4.820000007748604E-002 gref->gmat 5.100000184029341E-003 gonsite->density 8.479999750852585E-002 vpot->tmat 6.520000100135803E-002 gref->gmat 6.999999750405550E-004 gonsite->density 8.900000154972076E-002 vpot->tmat 5.810000002384186E-002 gref->gmat 1.799999969080091E-003 gonsite->density 9.499999880790710E-002 vpot->tmat 4.820000007748604E-002 gref->gmat 6.999999750405550E-004 gonsite->density 0.103799998760223 vpot->tmat 6.539999693632126E-002 gref->gmat 1.000000047497451E-003 gonsite->density 0.143099993467331 vpot->tmat 8.219999819993973E-002 gref->gmat 1.000000047497451E-003 gonsite->density 9.920000284910202E-002 vpot->tmat 5.499999970197678E-002 gref->gmat 6.000000284984708E-004 gonsite->density 8.630000054836273E-002 vpot->tmat 5.350000038743019E-002 gref->gmat 3.100000089034438E-003 gonsite->density 9.629999846220016E-002 vpot->tmat 4.919999837875366E-002 gref->gmat 6.999999750405550E-004 gonsite->density 9.380000084638596E-002 vpot->tmat 5.029999837279320E-002 gref->gmat 6.000000284984708E-004 gonsite->density 8.449999988079071E-002 vpot->tmat 5.070000141859055E-002 gref->gmat 7.999999797903001E-004 gonsite->density 8.720000088214874E-002 vpot->tmat 4.899999871850014E-002 gref->gmat 6.000000284984708E-004 gonsite->density 8.680000156164169E-002 vpot->tmat 5.370000004768372E-002 gref->gmat 6.000000284984708E-004 gonsite->density 0.106399998068810 vpot->tmat 4.980000108480453E-002 gref->gmat 7.100000046193600E-003 gonsite->density 8.669999986886978E-002 vpot->tmat 4.800000041723251E-002 gref->gmat 6.999999750405550E-004 gonsite->density 8.579999953508377E-002 energyloop 7.41410017013550 energy loop 7.41410017013550 time after energy loop 0.556599974632263 Iteration number 001 7.97079992294312 Total running time 8.07380008697510 PK!E-tutu4masci_tools/tests/files/kkrimp_parser/test2/shapefun 13 1.000000000000E+00 4 135 NPAN,MESHN; Shape number 1; # serial: voro_v1.0-16-g2d2b8f1_serial_20180425223937 10 47 24 54 0.495000000000D+00 0.555555555556D-03 0.495555555556D+00 0.555555555556D-03 0.496111111111D+00 0.555555555556D-03 0.496666666667D+00 0.555555555556D-03 0.497222222222D+00 0.555555555556D-03 0.497777777778D+00 0.555555555556D-03 0.498333333333D+00 0.555555555556D-03 0.498888888889D+00 0.555555555556D-03 0.499444444444D+00 0.555555555556D-03 0.500000000000D+00 0.555555555556D-03 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exc: Vosko,Wilk,Nusair #serial: kkrimp_v1.2-26-g84cbc08_serial_20180502163421 2.38779078000000 4.82381975000676 2.38779078000000 29.00000 3.41096 0.6285993399 0.7168465117 484 0.25000000D-01 0.39783834D-03 5 1 0 -6.48338926687D+02 0 -7.71318775307D+01 0 -7.57179639043D+00 1 -6.65450234120D+01 1 -4.47233316155D+00 484 199 25 1 2.1759441563850D+02 2.1819475121581D+02 2.1881026277529D+02 2.1917688226597D+02 2.1944135912878D+02 2.1965147446928D+02 2.1982711603689D+02 2.1997904866255D+02 2.2011373532154D+02 2.2023534880980D+02 2.2034673492315D+02 2.2044992377999D+02 2.2054641319570D+02 2.2063734156985D+02 2.2072359334914D+02 2.2080587104037D+02 2.2088474079057D+02 2.2096066721699D+02 2.2103403510634D+02 2.2110516838065D+02 2.2117434101050D+02 2.2124178844032D+02 2.2130771314876D+02 2.2137229217697D+02 2.2143567982915D+02 2.2149801304784D+02 2.2155941249269D+02 2.2161998665980D+02 2.2167983199448D+02 2.2173903624371D+02 2.2179767796937D+02 2.2185582941389D+02 2.2191355562821D+02 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0.489416882068D-01 0.462158470294D-01 0.435973409458D-01 0.410795209987D-01 0.386569888181D-01 0.363253544515D-01 0.340810409377D-01 0.319211255624D-01 0.298432102497D-01 0.278453153280D-01 0.259257922156D-01 0.240832515371D-01 0.223165039000D-01 0.206245111227D-01 0.190063461227D-01 0.174611600124D-01 0.159881552105D-01 0.145865635856D-01 0.132556288181D-01 0.119945923008D-01 0.108026820106D-01 0.967910387520D-02 0.862303523121D-02 0.763362003566D-02 0.670996554319D-02 0.585114020384D-02 0.505617257596D-02 0.432405107641D-02 0.365372441826D-02 0.304410260828D-02 0.249405839542D-02 0.200242907626D-02 0.156801858040D-02 0.118959976698D-02 0.865916875895D-03 0.595688086562D-03 0.377608141186D-03 0.210351001681D-03 0.925725079864D-04 0.229130169002D-04 -0.594900858547D-13 81 0.000000000000D+00 0.000000000000D+00 0.000000000000D+00 0.000000000000D+00 0.000000000000D+00 0.000000000000D+00 0.000000000000D+00 0.000000000000D+00 0.000000000000D+00 0.000000000000D+00 0.000000000000D+00 -0.979799203734D-01 -0.174039052415D+00 -0.231036038218D+00 -0.271523786318D+00 -0.297779885546D+00 -0.311834045795D+00 -0.315492858980D+00 -0.310362143852D+00 -0.297867111826D+00 -0.279270567219D+00 -0.255689333976D+00 -0.228109081836D+00 -0.197397707714D+00 -0.164317412676D+00 -0.129535600998D+00 -0.936347153865D-01 -0.571211112219D-01 -0.204330626145D-01 0.160520159776D-01 0.520110569948D-01 0.871694676443D-01 0.121295836768D+00 0.154197165048D+00 0.185714568251D+00 0.215719408081D+00 0.244109809548D+00 0.270807527723D+00 0.295755130311D+00 0.318913465661D+00 0.340259388763D+00 0.359783720384D+00 0.377489416858D+00 0.393389930201D+00 0.407507740141D+00 0.419873041409D+00 0.430522571212D+00 0.439498563251D+00 0.446847815925D+00 0.452620863540D+00 0.456871240411D+00 0.459654828693D+00 0.461029281639D+00 0.461053514800D+00 0.459787258350D+00 0.457290664405D+00 0.453623963772D+00 0.448847167075D+00 0.443019805740D+00 0.436200708676D+00 0.428447810968D+00 0.419817991186D+00 0.410366934280D+00 0.400149017304D+00 0.389217215491D+00 0.377623026420D+00 0.365416410278D+00 0.352645744354D+00 0.339357790146D+00 0.325597671582D+00 0.311408863019D+00 0.296833185816D+00 0.281910812404D+00 0.266680276860D+00 0.251178491138D+00 0.235440766146D+00 0.219500836983D+00 0.203390891699D+00 0.187141603008D+00 0.170782162470D+00 0.170782162470D+00 0.157902910290D+00 0.147435151619D+00 0.138332909150D+00 0.130206153984D+00 0.122828026618D+00 0.116047566083D+00 0.109757139712D+00 0.103876767571D+00 0.983453969002D-01 0.931155572972D-01 0.881498571163D-01 0.834185684345D-01 0.788978971823D-01 0.745687063085D-01 0.704155506318D-01 0.664259332265D-01 0.625897235849D-01 0.588986966237D-01 0.553461637082D-01 0.519266748958D-01 0.486357770709D-01 0.454698164684D-01 0.424257768139D-01 0.395011462901D-01 0.366938080115D-01 0.340019497921D-01 0.314239898339D-01 0.289585156121D-01 0.266042337418D-01 0.243599290092D-01 0.222244310713D-01 0.201965875819D-01 0.182752427090D-01 0.164592201804D-01 0.147473101285D-01 0.131382591244D-01 0.116307628806D-01 0.102234611895D-01 0.891493471958D-02 0.770370335957D-02 0.658822583760D-02 0.556690038820D-02 0.463806627207D-02 0.380000598301D-02 0.305094799877D-02 0.238906995839D-02 0.181250216122D-02 0.131933130164D-02 0.907604367683D-03 0.575332637913D-03 0.320495729523D-03 0.141045648670D-03 0.349108110181D-04 -0.908372818246D-13 PK!g刱,masci_tools/tests/files/voronoi/atominfo.txt# serial: voro_v1.0-6-gf0c2ac3_serial_20171207092915 ATOMINFO ZAT LMXC KFG FAC 0.00 1 3 3 0 0 1 1 1 1. 199 2.3166000 0.4696902 0.00 1 3 3 0 0 1 1 1 1. 199 2.3166000 0.4696902 26.00 1 3 3 0 0 1 1 1 1. 199 2.3166000 0.4696902 26.00 1 3 3 0 0 1 1 1 1. 199 2.3166000 0.4696902 0.00 1 3 3 0 0 1 1 1 1. 199 2.3166000 0.4696902 0.00 1 3 3 0 0 1 1 1 1. 199 2.3166000 0.4696902 NCLS= 1 LEFTBASIS CLS LEFTMTREF 0.00000000E+00 0.00000000E+00 -0.70710700E+00 1 2.31660 RIGHBASIS CLS RIGHMTREF -0.50000000E+00 0.00000000E+00 0.42426410E+01 1 2.31660 1 1 1 1 1 1 PK!EӲ)masci_tools/tests/files/voronoi/inputcardRUNOPT NEWSOSOL ALATBASIS= 5.423514 BRAVAIS 1.000000 0.000000 0.000000 0.500000 0.707107 0.000000 0.000000 0.000000 0.348432 NAEZ= 6 0.000000 0.707107 0.000000 0.000000 0.000000 0.707107 0.000000 0.707107 1.414214 0.000000 0.000000 2.121320 0.000000 0.707107 2.828427 0.000000 0.000000 3.535534 CARTESIAN= True INTERFACE= True = 1 0.000000 1.414214 -0.707107 ZPERIODL= 0.000000 0.707107 -0.707107 = 1 0.000000 -0.707107 4.242641 ZPERIODR= 0.000000 -0.707107 0.707107 0.000000 0.000000 26.000000 26.000000 0.000000 0.000000 NSPIN= 2 LMAX= 2 RCLUSTZ= 1.500000 RMAX= 7.000000 GMAX= 65.000000 PK!|kff+masci_tools/tests/files/voronoi/out_voronoi########################################## This is the Voronoi program Code version: v1.0-6-gf0c2ac3 Compile options:serial-O2 -r8 -traceback -i8-mkl -Wl,-stack_size,0x40000000,-stack_addr,0xf0000000 serial number for files:voro_v1.0-6-gf0c2ac3_serial_20171207092915 ########################################## ********************************************************** * SCREENED KKR POTENTIAL PREPARATION UTILITY * * * ********************************************************** Begin Structure Surface geometry readinput: CARTESIAN= T NAEZ= 6 *** SLAB - INTERFACE CALCULATION *** Number of LEFT Host Layers : 10 with 1 basis Number of RIGHT Host Layers : 10 with 1 basis Left side periodicity : 0.00000 0.70711 -0.70711 Right side periodicity : 0.00000 -0.70711 0.70711 Geommetry used : ATOM TX TY TZ --------------- Left Host -------------- 10 0.000000 7.778177 -7.071070 9 0.000000 7.071070 -6.363963 8 0.000000 6.363963 -5.656856 7 0.000000 5.656856 -4.949749 6 0.000000 4.949749 -4.242642 5 0.000000 4.242642 -3.535535 4 0.000000 3.535535 -2.828428 3 0.000000 2.828428 -2.121321 2 0.000000 2.121321 -1.414214 1 0.000000 1.414214 -0.707107 --------------- S L A B -------------- 1 0.000000 0.707107 0.000000 2 0.000000 0.000000 0.707107 3 0.000000 0.707107 1.414214 4 0.000000 0.000000 2.121320 5 0.000000 0.707107 2.828427 6 0.000000 0.000000 3.535534 --------------- Right Host -------------- 1 0.000000 -0.707107 4.242641 2 0.000000 -1.414214 4.949748 3 0.000000 -2.121321 5.656855 4 0.000000 -2.828428 6.363962 5 0.000000 -3.535535 7.071069 6 0.000000 -4.242642 7.778176 7 0.000000 -4.949749 8.485283 8 0.000000 -5.656856 9.192390 9 0.000000 -6.363963 9.899497 10 0.000000 -7.071070 10.606604 Begin define volume weights End Define volume weights End Structure Parameters Used for the cluster calculation Clusters inside spheres with radius R = 1.50000000000000 RBASIS 0.00000000 0.70710700 0.00000000 1 0.00000000 0.00000000 0.70710700 2 0.00000000 0.70710700 1.41421400 3 0.00000000 0.00000000 2.12132000 4 0.00000000 0.70710700 2.82842700 5 0.00000000 0.00000000 3.53553400 6 0.00000000 1.41421400 -0.70710700 7 0 0.00000000 -0.70710700 4.24264100 8 0 NATYP not found, setting NATYP=NAEZ. NAEZ= 6 ; NATYP= 6 ; NSPIN= 2 NATYP 6 Z lmx KFG cls pot ntc MTFAC irns MT Size ---+--------------------------------------------------------------------------- 0. 0 0000 0 0 0 0.0000 0 0.1000E+11 1.0000 0. 0 0000 0 0 0 0.0000 0 0.1000E+11 1.0000 26. 0 0000 0 0 0 0.0000 0 0.1000E+11 1.0000 26. 0 0000 0 0 0 0.0000 0 0.1000E+11 1.0000 0. 0 0000 0 0 0 0.0000 0 0.1000E+11 1.0000 0. 0 0000 0 0 0 0.0000 0 0.1000E+11 1.0000 ---+---+-------+---+---+---+-------+---+--------------------------------------- ---+--------------------------------------------------------------------------- full potential calculation - cut off of non spherical potential > representive atom no. 1 irns : 0 irnsd : 1399 representive atom no. 2 irns : 0 irnsd : 1399 representive atom no. 3 irns : 0 irnsd : 1399 representive atom no. 4 irns : 0 irnsd : 1399 representive atom no. 5 irns : 0 irnsd : 1399 representive atom no. 6 irns : 0 irnsd : 1399 ---+--------------+--------------+--------------+------------------------------ KAOEZ 1 2 3 4 5 6 NCLS NREF 0 0 ------------------------------------------------------------------------------- TEST OPTIONS: // // // // // // // // // // // // // // ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- EXECUTION OPTIONS: NEWSOSOL// // // // // // // ------------------------------------------------------------------------------- I12=" " I13=" " I19=" " -------+-------+-------+------------------------------------------------------- >>>>>>>>> RINPUT99 EXITS NOW <<<<<<<<<< True basis vectors (not normalized): 5.42351400 0.00000000 0.00000000 2.71175700 3.83500471 0.00000000 0.00000000 0.00000000 0.00000000 Reciprocal lattice vectors, in units 2pi/a: 1.00000000 -0.70710656 0.00000000 0.00000000 1.41421312 0.00000000 0.00000000 0.00000000 0.00000000 >>> RRGEN: generation of real space mesh rr(nr) r : 13.32 r**2 : 177.50 n1,n2,n3 : 12 12 0 542 real space vectors created. position of atoms in unit cell : --------------- Left Host -------------- 10 0.000000 7.778177 -7.071070 1 9 0.000000 7.071070 -6.363963 1 8 0.000000 6.363963 -5.656856 1 7 0.000000 5.656856 -4.949749 1 6 0.000000 4.949749 -4.242642 1 5 0.000000 4.242642 -3.535535 1 4 0.000000 3.535535 -2.828428 1 3 0.000000 2.828428 -2.121321 1 2 0.000000 2.121321 -1.414214 1 1 0.000000 1.414214 -0.707107 1 --------------- S L A B -------------- 1 0.000000 0.707107 0.000000 1 2 0.000000 0.000000 0.707107 2 3 0.000000 0.707107 1.414214 3 4 0.000000 0.000000 2.121320 4 5 0.000000 0.707107 2.828427 5 6 0.000000 0.000000 3.535534 6 --------------- Right Host -------------- 1 0.000000 -0.707107 4.242641 1 2 0.000000 -1.414214 4.949748 1 3 0.000000 -2.121321 5.656855 1 4 0.000000 -2.828428 6.363962 1 5 0.000000 -3.535535 7.071069 1 6 0.000000 -4.242642 7.778176 1 7 0.000000 -4.949749 8.485283 1 8 0.000000 -5.656856 9.192390 1 9 0.000000 -6.363963 9.899497 1 10 0.000000 -7.071070 10.606604 1 >>> CLSGEN99: generation of cluster coordinates RCUT = 1.50000000000000 RCUTXY = 1.50000000000000 Spherical Clusters are created clsgen_voronoi: Max. cluster size found: 27 clsgen_voronoi: Max. cluster size found: 27 clsgen_voronoi: Max. cluster size found: 27 clsgen_voronoi: Max. cluster size found: 27 clsgen_voronoi: Max. cluster size found: 27 clsgen_voronoi: Max. cluster size found: 27 clsgen_voronoi: Max. cluster size found: 27 clsgen_voronoi: Max. cluster size found: 27 clsgen_voronoi: Cluster No. 1 sites: 27 1 1 0 0.0000 0.0000 0.0000 0.0000 1 -7 0 -0.5000 0.0000 -0.7071 0.8660 1 -7 5 0.5000 0.0000 -0.7071 0.8660 1 1 3 -0.5000 -0.7071 0.0000 0.8660 1 1 1 0.5000 -0.7071 0.0000 0.8660 1 1 2 -0.5000 0.7071 0.0000 0.8660 1 1 4 0.5000 0.7071 0.0000 0.8660 1 2 0 -0.5000 0.0000 0.7071 0.8660 1 2 5 0.5000 0.0000 0.7071 0.8660 1 -7 1 0.0000 -0.7071 -0.7071 1.0000 1 -7 4 0.0000 0.7071 -0.7071 1.0000 1 1 6 -1.0000 0.0000 0.0000 1.0000 1 1 5 1.0000 0.0000 0.0000 1.0000 1 2 1 0.0000 -0.7071 0.7071 1.0000 1 2 4 0.0000 0.7071 0.7071 1.0000 1 -7 1 0.0000 0.0000 -1.4142 1.4142 1 -7 3 -1.0000 -0.7071 -0.7071 1.4142 1 -7 12 1.0000 -0.7071 -0.7071 1.4142 1 -7 2 -1.0000 0.7071 -0.7071 1.4142 1 -7 9 1.0000 0.7071 -0.7071 1.4142 1 1 8 0.0000 -1.4142 0.0000 1.4142 1 1 7 0.0000 1.4142 0.0000 1.4142 1 2 3 -1.0000 -0.7071 0.7071 1.4142 1 2 12 1.0000 -0.7071 0.7071 1.4142 1 2 2 -1.0000 0.7071 0.7071 1.4142 1 2 9 1.0000 0.7071 0.7071 1.4142 1 3 0 0.0000 0.0000 1.4142 1.4142 Clusters from clsgen_voronoi: CLSGEN_VORONOI: Atom 1 Rmthlf 0.4330128 cluster 1 Sites 27 CLSGEN_VORONOI: Atom 2 Rmthlf 0.4330128 cluster 1 Sites 27 CLSGEN_VORONOI: Atom 3 Rmthlf 0.4330124 cluster 1 Sites 27 CLSGEN_VORONOI: Atom 4 Rmthlf 0.4330124 cluster 1 Sites 27 CLSGEN_VORONOI: Atom 5 Rmthlf 0.4330128 cluster 1 Sites 27 CLSGEN_VORONOI: Atom 6 Rmthlf 0.4330128 cluster 1 Sites 27 Clusters from clsgen_tb in outer region, left: CLSGEN_VORONOI: Atom 7 Rmthlf 0.4330128 cluster 1 Sites 27 Clusters from clsgen_tb in outer region, right: CLSGEN_VORONOI: Atom 8 Rmthlf 0.4330128 cluster 1 Sites 27 Sub clsgen_voronoi exiting <<<<<<<<<<<<< Preparing neighbours of Site: 1 Number of considered neighbours is: 100 Max. neighbour distance is: 1.41421400000000 Entering VORONOI12 for atom= 1 Polyhedron properties Number of faces : 14 The Volume is : 0.500000309449000 Voronoi subroutine: RMT= 0.43301279E+00; ROUT= 0.55901713E+00; RATIO= 77.46 % Preparing neighbours of Site: 2 Number of considered neighbours is: 100 Max. neighbour distance is: 1.41421400000000 Entering VORONOI12 for atom= 2 Polyhedron properties Number of faces : 14 The Volume is : 0.500000309449000 Voronoi subroutine: RMT= 0.43301279E+00; ROUT= 0.55901713E+00; RATIO= 77.46 % Preparing neighbours of Site: 3 Number of considered neighbours is: 100 Max. neighbour distance is: 1.41421400000000 Entering VORONOI12 for atom= 3 Polyhedron properties Number of faces : 14 The Volume is : 0.500000309449000 Voronoi subroutine: RMT= 0.43301279E+00; ROUT= 0.55901713E+00; RATIO= 77.46 % Preparing neighbours of Site: 4 Number of considered neighbours is: 100 Max. neighbour distance is: 1.41421400000000 Entering VORONOI12 for atom= 4 Polyhedron properties Number of faces : 14 The Volume is : 0.500000309449000 Voronoi subroutine: RMT= 0.43301279E+00; ROUT= 0.55901713E+00; RATIO= 77.46 % Preparing neighbours of Site: 5 Number of considered neighbours is: 100 Max. neighbour distance is: 1.41421400000000 Entering VORONOI12 for atom= 5 Polyhedron properties Number of faces : 14 The Volume is : 0.500000309449000 Voronoi subroutine: RMT= 0.43301279E+00; ROUT= 0.55901713E+00; RATIO= 77.46 % Preparing neighbours of Site: 6 Number of considered neighbours is: 100 Max. neighbour distance is: 1.41421400000000 Entering VORONOI12 for atom= 6 Polyhedron properties Number of faces : 14 The Volume is : 0.500000309449000 Voronoi subroutine: RMT= 0.43301279E+00; ROUT= 0.55901713E+00; RATIO= 77.46 % Found 1 inequivalent cells. Found 1 inequivalent shapes. % Atom 1 cellref 1 shaperef 1 idshape 1 % Atom 2 cellref 1 shaperef 1 idshape 1 % Atom 3 cellref 1 shaperef 1 idshape 1 % Atom 4 cellref 1 shaperef 1 idshape 1 % Atom 5 cellref 1 shaperef 1 idshape 1 % Atom 6 cellref 1 shaperef 1 idshape 1 Constructing shape 1 with rep. atom 1 No. of panels by sub FINDPANELS for shape: 1: 4 0.4330127912224414 0.5000000000000000 0.5303302226483245 0.5590171327647299 Suggested number of points before muffintinization: 68 Calculating Shape: 1 -------------------------------------------------- I SUITABLE RADIAL MESH I I ******************** I I IPAN FROM TO POINTS I I I I 1 0.4330127912224414E+00 0.5000000000000000E+00 63 I I 2 0.5000000000000000E+00 0.5303302226483245E+00 32 I I 3 0.5303302226483245E+00 0.5590171327647299E+00 30 I -------------------------------------------------- Faces for polyhedron...... 14 Volume ....(alat^3)....... 0.50000031 ASA Sphere (a.u.)......... 2.67038976 MT Sphere (a.u.)......... 2.34845094 MTRADIUS,RMTCL 2.34845093537399 2.34845093537399 RMT OF SHAPE 1 REDUCED TO 2.32496642602025 Your shape function will be updated to match to the smaller Muffin Tin sphere. New RMT (a.u.)............ 2.32496643 Percentage Change ........ 1.00 rmt = 2.32496642602025 rmax = 3.03183724578937 Shapes construction finished. <<<<<<<<<<<<<<<<<<<<<<--->>>>>>>>>>>>>>>>>>>>> meshn 135 Writing out shape 1 ******************************************* Analyzing lattice finised ... Number of SITES.............. 6 Number of CLUSTERS .......... 1 Number of CELLS.............. 1 Number of SHAPES............. 1 Number of constructed shapes. 1 Shape... 1 has cluster.. 1 extra shift.. 0.0000 0.0000 0.0000 for atom.. 1 Shape... 1 has cluster.. 1 extra shift.. 0.0000 0.0000 0.0000 for atom.. 2 Shape... 1 has cluster.. 1 extra shift.. 0.0000 0.0000 0.0000 for atom.. 3 Shape... 1 has cluster.. 1 extra shift.. 0.0000 0.0000 0.0000 for atom.. 4 Shape... 1 has cluster.. 1 extra shift.. 0.0000 0.0000 0.0000 for atom.. 5 Shape... 1 has cluster.. 1 extra shift.. 0.0000 0.0000 0.0000 for atom.. 6 ****** Volume for each atom ****** RMAX is the maximum radius of the shape, RMT is updated Atom .. 1 Volume(alat^3) : 0.50000031 RMT : 2.32497 RMAX : 3.03184 Atom .. 2 Volume(alat^3) : 0.50000031 RMT : 2.32497 RMAX : 3.03184 Atom .. 3 Volume(alat^3) : 0.50000031 RMT : 2.32497 RMAX : 3.03184 Atom .. 4 Volume(alat^3) : 0.50000031 RMT : 2.32497 RMAX : 3.03184 Atom .. 5 Volume(alat^3) : 0.50000031 RMT : 2.32497 RMAX : 3.03184 Atom .. 6 Volume(alat^3) : 0.50000031 RMT : 2.32497 RMAX : 3.03184 Total volume (alat^3) ... 3.00000186 Total Volume (a.u.^3) .... 478.59022070 Bravais cross prod.(alat^3): 0.70710700 +++++++++++ Note about volumes +++++++++++++++++ Volume is probably different if you are in 2d mode In case of 3d mode and volume inconsistency try increasing the cluster atoms by changing RCLUSTZ and RCLUSTXY in the inputcard ++++++++++++++++++++++++++++++++++++++++ Preparing potentials ................. No potential file specified I will use jellium potentials Full Potential Output MESHN_ALL(IDSHAPE(IAT)) 1 1 135 MESHN_ALL(IDSHAPE(IAT)) 2 1 135 MESHN_ALL(IDSHAPE(IAT)) 3 1 135 MESHN_ALL(IDSHAPE(IAT)) 4 1 135 MESHN_ALL(IDSHAPE(IAT)) 5 1 135 MESHN_ALL(IDSHAPE(IAT)) 6 1 135 **** JELLSTART POTENTIALS **** From atom No. 1 to atom No. 6 Generating potential for atom 1 at site 1 with shape 1 Using database ....: ElementDataBase/Vac0.pot ************************************* Potential Interpolation Program Using the Jellium Database v1.0 ************************************* Jellium Fermi Energy : 0.40924 Ry Potential Atomic Number : 0.00 Number of Core States : 0 All other states are above : 0.0000 Ry in Energy ********************************************** Jellium Potential Read In 1501 points Using database ....: ElementDataBase/Vac0.pot ************************************* Potential Interpolation Program Using the Jellium Database v1.0 ************************************* Jellium Fermi Energy : 0.40924 Ry Potential Atomic Number : 0.00 Number of Core States : 0 All other states are above : 0.0000 Ry in Energy ********************************************** Jellium Potential Read In 1501 points Generating potential for atom 2 at site 2 with shape 1 Using database ....: ElementDataBase/Vac0.pot ************************************* Potential Interpolation Program Using the Jellium Database v1.0 ************************************* Jellium Fermi Energy : 0.40924 Ry Potential Atomic Number : 0.00 Number of Core States : 0 All other states are above : 0.0000 Ry in Energy ********************************************** Jellium Potential Read In 1501 points Using database ....: ElementDataBase/Vac0.pot ************************************* Potential Interpolation Program Using the Jellium Database v1.0 ************************************* Jellium Fermi Energy : 0.40924 Ry Potential Atomic Number : 0.00 Number of Core States : 0 All other states are above : 0.0000 Ry in Energy ********************************************** Jellium Potential Read In 1501 points Generating potential for atom 3 at site 3 with shape 1 Using database ....: ElementDataBase/Fe26.pot ************************************* Potential Interpolation Program Using the Jellium Database v1.0 ************************************* Jellium Fermi Energy : 0.40924 Ry Potential Atomic Number : 26.00 Number of Core States : 5 All other states are above : -0.4000 Ry in Energy ********************************************** Jellium Potential Read In 1501 points Using database ....: ElementDataBase/Fe26.pots2 ************************************* Potential Interpolation Program Using the Jellium Database v1.0 ************************************* Jellium Fermi Energy : 0.40924 Ry Potential Atomic Number : 26.00 Number of Core States : 5 All other states are above : -0.4000 Ry in Energy ********************************************** Jellium Potential Read In 1501 points Generating potential for atom 4 at site 4 with shape 1 Using database ....: ElementDataBase/Fe26.pot ************************************* Potential Interpolation Program Using the Jellium Database v1.0 ************************************* Jellium Fermi Energy : 0.40924 Ry Potential Atomic Number : 26.00 Number of Core States : 5 All other states are above : -0.4000 Ry in Energy ********************************************** Jellium Potential Read In 1501 points Using database ....: ElementDataBase/Fe26.pots2 ************************************* Potential Interpolation Program Using the Jellium Database v1.0 ************************************* Jellium Fermi Energy : 0.40924 Ry Potential Atomic Number : 26.00 Number of Core States : 5 All other states are above : -0.4000 Ry in Energy ********************************************** Jellium Potential Read In 1501 points Generating potential for atom 5 at site 5 with shape 1 Using database ....: ElementDataBase/Vac0.pot ************************************* Potential Interpolation Program Using the Jellium Database v1.0 ************************************* Jellium Fermi Energy : 0.40924 Ry Potential Atomic Number : 0.00 Number of Core States : 0 All other states are above : 0.0000 Ry in Energy ********************************************** Jellium Potential Read In 1501 points Using database ....: ElementDataBase/Vac0.pot ************************************* Potential Interpolation Program Using the Jellium Database v1.0 ************************************* Jellium Fermi Energy : 0.40924 Ry Potential Atomic Number : 0.00 Number of Core States : 0 All other states are above : 0.0000 Ry in Energy ********************************************** Jellium Potential Read In 1501 points Generating potential for atom 6 at site 6 with shape 1 Using database ....: ElementDataBase/Vac0.pot ************************************* Potential Interpolation Program Using the Jellium Database v1.0 ************************************* Jellium Fermi Energy : 0.40924 Ry Potential Atomic Number : 0.00 Number of Core States : 0 All other states are above : 0.0000 Ry in Energy ********************************************** Jellium Potential Read In 1501 points Using database ....: ElementDataBase/Vac0.pot ************************************* Potential Interpolation Program Using the Jellium Database v1.0 ************************************* Jellium Fermi Energy : 0.40924 Ry Potential Atomic Number : 0.00 Number of Core States : 0 All other states are above : 0.0000 Ry in Energy ********************************************** Jellium Potential Read In 1501 points >>> CLSGEN_TB: generation of cluster coordinates RCUT = 1.50000000000000 RCUTXY = 1.50000000000000 Spherical Clusters are created clsgen_tb: cluster size of site: 1 : 27 clsgen_tb: Touching RMT of site: 1 : 0.433012791222441 clsgen_tb: cluster size of site: 2 : 27 clsgen_tb: Touching RMT of site: 2 : 0.433012791222441 clsgen_tb: cluster size of site: 3 : 27 clsgen_tb: Touching RMT of site: 3 : 0.433012382974205 clsgen_tb: cluster size of site: 4 : 27 clsgen_tb: Touching RMT of site: 4 : 0.433012382974205 clsgen_tb: cluster size of site: 5 : 27 clsgen_tb: Touching RMT of site: 5 : 0.433012791222441 clsgen_tb: cluster size of site: 6 : 27 clsgen_tb: Touching RMT of site: 6 : 0.433012791222441 clsgen_tb: cluster size of site: 7 : 27 clsgen_tb: Touching RMT of site: 7 : 0.433012791222441 clsgen_tb: cluster size of site: 8 : 27 clsgen_tb: Touching RMT of site: 8 : 0.433012791222441 clsgen_voronoi: Cluster No. 1 sites: 27 1 1 0 0.0000 0.0000 0.0000 0.0000 1 -7 0 -0.5000 0.0000 -0.7071 0.8660 1 -7 5 0.5000 0.0000 -0.7071 0.8660 1 1 3 -0.5000 -0.7071 0.0000 0.8660 1 1 1 0.5000 -0.7071 0.0000 0.8660 1 1 2 -0.5000 0.7071 0.0000 0.8660 1 1 4 0.5000 0.7071 0.0000 0.8660 1 2 0 -0.5000 0.0000 0.7071 0.8660 1 2 5 0.5000 0.0000 0.7071 0.8660 1 -7 1 0.0000 -0.7071 -0.7071 1.0000 1 -7 4 0.0000 0.7071 -0.7071 1.0000 1 1 6 -1.0000 0.0000 0.0000 1.0000 1 1 5 1.0000 0.0000 0.0000 1.0000 1 2 1 0.0000 -0.7071 0.7071 1.0000 1 2 4 0.0000 0.7071 0.7071 1.0000 1 -7 1 0.0000 0.0000 -1.4142 1.4142 1 -7 3 -1.0000 -0.7071 -0.7071 1.4142 1 -7 12 1.0000 -0.7071 -0.7071 1.4142 1 -7 2 -1.0000 0.7071 -0.7071 1.4142 1 -7 9 1.0000 0.7071 -0.7071 1.4142 1 1 8 0.0000 -1.4142 0.0000 1.4142 1 1 7 0.0000 1.4142 0.0000 1.4142 1 2 3 -1.0000 -0.7071 0.7071 1.4142 1 2 12 1.0000 -0.7071 0.7071 1.4142 1 2 2 -1.0000 0.7071 0.7071 1.4142 1 2 9 1.0000 0.7071 0.7071 1.4142 1 3 0 0.0000 0.0000 1.4142 1.4142 Clusters from clsgen_tb: CLSGEN_TB: Atom 1 Refpot 1 Rmtref 2.3166000 TB-cluster 1 Sites 27 CLSGEN_TB: Atom 2 Refpot 1 Rmtref 2.3166000 TB-cluster 1 Sites 27 CLSGEN_TB: Atom 3 Refpot 1 Rmtref 2.3166000 TB-cluster 1 Sites 27 CLSGEN_TB: Atom 4 Refpot 1 Rmtref 2.3166000 TB-cluster 1 Sites 27 CLSGEN_TB: Atom 5 Refpot 1 Rmtref 2.3166000 TB-cluster 1 Sites 27 CLSGEN_TB: Atom 6 Refpot 1 Rmtref 2.3166000 TB-cluster 1 Sites 27 Clusters from clsgen_tb in outer region, left: CLSGEN_TB: Atom 7 Refpot 1 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0.8660255824 64.55 3 0.4330127912 0.5590171328 77.46 0.8660247659 64.55 4 0.4330127912 0.5590171328 77.46 0.8660247659 64.55 5 0.4330127912 0.5590171328 77.46 0.8660255824 64.55 6 0.4330127912 0.5590171328 77.46 0.8660255824 64.55 PK!qǃ masci_tools/tests/input.temp.txtALATBASIS= 1.00000000000000 BRAVAIS 1.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 1.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 1.00000000000000 NAEZ= 1 0.00000000000000 0.00000000000000 0.00000000000000 NSPIN= 2 26.00000000000000 LMAX= 2 RCLUSTZ= 1.50000000000000 RMAX= 7.00000000000000 GMAX= 65.00000000000000 PK! )masci_tools/tests/input.temp_unsorted.txtNAEZ= 1 BRAVAIS 1.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 1.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 1.00000000000000 ALATBASIS= 1.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 NSPIN= 2 26.00000000000000 LMAX= 2 GMAX= 65.00000000000000 RCLUSTZ= 1.50000000000000 RMAX= 7.00000000000000 PK!masci_tools/tests/inputcardALATBASIS= 1.00000000000000 BRAVAIS 1.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 1.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 1.00000000000000 NAEZ= 1 0.00000000000000 0.00000000000000 0.00000000000000 NSPIN= 1 0.00000000000000 LMAX= 2 RCLUSTZ= 1.20000000000000 RMAX= 1.00000000000000 GMAX= 1.00000000000000 FILES potential shapenew PK!&<<masci_tools/tests/run_all.sh#!/usr/bin/env sh pytest --cov-report=term-missing --cov=.. PK!v177$masci_tools/tests/run_all_covhtml.sh#!/usr/bin/env sh pytest -v --cov-report=html --cov=.. PK!lOd%%*masci_tools/tests/test_common_functions.py# -*- coding: utf-8 -*- """ @author: ruess """ import pytest from masci_tools.io.common_functions import (interpolate_dos, get_alat_from_bravais, search_string, angles_to_vec, vec_to_angles, get_version_info, get_corestates_from_potential, get_highest_core_state, get_ef_from_potfile) class Test_common_functions(): """ Tests for the common functions from tools.common_functions """ def test_interpolate_dos(self): from numpy import load, loadtxt, shape d0 = '../tests/files/interpol/' ef, dos, dos_int = interpolate_dos(d0, return_original=True) assert ef == 0.5256 dos_ref = loadtxt(d0+'new3.dos') assert (dos_int.reshape(shape(dos_ref))-dos_ref).max()<10**-4 assert (dos == load(d0+'/ref_dos.npy')).all() def test_get_alat_from_bravais(self): from numpy import array, sqrt bravais = array([[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]]) alat = get_alat_from_bravais(bravais) assert abs(alat - sqrt(2)/2) < 10**-10 def test_search_string(self): txt = open('files/kkr/kkr_run_dos_output/output.0.txt', 'r').readlines() alatline = search_string('ALAT', txt) noline = search_string('ALT', txt) assert alatline == 23 assert noline == -1 def test_angles_to_vec(self): from numpy import pi, sqrt, array, sum vec = angles_to_vec(2., 45./180.*pi, 45./180.*pi) assert abs(vec[0] - 1.) < 10**-10 assert abs(vec[1] - 1.) < 10**-10 assert abs(vec[2] - sqrt(2)) < 10**-10 vec = angles_to_vec(array([2., 3.]), array([45./180.*pi, pi]), array([45./180.*pi, pi/2])) assert sum(abs(vec - array([[1., 1., sqrt(2)], [0, 0, -3]]))) < 10**-10 def test_vec_to_angles(self): from numpy import array, sqrt, sum, pi m, t, p = vec_to_angles(array([[0, 0, 1], [1, 1, sqrt(2)]])) assert sum(abs(m - array([1, 2]))) < 10**-10 assert sum(abs(t - array([0, pi/4.]))) < 10**-10 assert sum(abs(p - array([0, pi/4.]))) < 10**-10 m, t, p = vec_to_angles([1, 1, sqrt(2)]) assert (m, t, p) == (2, pi/4., pi/4.) def test_get_version_info(self): version = get_version_info('files/kkr/kkr_run_dos_output/output.0.txt') assert version == ('v2.2-22-g4f8f5ff', 'openmp-mac', 'kkrjm_v2.2-22-g4f8f5ff_openmp-mac_20171214102522') def test_get_corestates_from_potential(self): from numpy import sum, array corestates = get_corestates_from_potential('files/kkr/kkr_run_dos_output/out_potential') ref = ([8, 8, 8, 8], [array([-1866.96096949, -275.8348967 , -50.32089052, -6.5316706 , -248.12312965, -41.13200278, -3.832432 , -26.5129925 ]), array([-1866.96096949, -275.8348967 , -50.32089052, -6.5316706 , -248.12312965, -41.13200278, -3.832432 , -26.5129925 ]), array([-1866.96096949, -275.8348967 , -50.32089052, -6.5316706 , -248.12312965, -41.13200278, -3.832432 , -26.5129925 ]), array([-1866.96096949, -275.8348967 , -50.32089052, -6.5316706 , -248.12312965, -41.13200278, -3.832432 , -26.5129925 ])], [array([0, 0, 0, 0, 1, 1, 1, 2]), array([0, 0, 0, 0, 1, 1, 1, 2]), array([0, 0, 0, 0, 1, 1, 1, 2]), array([0, 0, 0, 0, 1, 1, 1, 2])]) assert corestates[0] == ref[0] assert sum(abs(array(corestates[1]) - array(ref[1]))) < 10**-7 assert sum(abs(array(corestates[2]) - array(ref[2]))) < 10**-7 def test_get_highest_core_state(self): from numpy import array ncore = 8 ener = array([-1866.96096949, -275.8348967 , -50.32089052, -6.5316706 , -248.12312965, -41.13200278, -3.832432 , -26.5129925 ]) lval = array([0, 0, 0, 0, 1, 1, 1, 2]) out = get_highest_core_state(ncore, ener, lval) assert out == (1, -3.832432, '4p') def test_get_ef_from_potfile(self): ef = get_ef_from_potfile('files/kkr/kkr_run_dos_output/out_potential') assert ef == 1.05 PK!088&masci_tools/tests/test_kkrimp_tools.py#!/usr/bin/env python3 # -*- coding: utf-8 -*- #import pytest from masci_tools.io.parsers.kkrimp_parser_functions import modify_potential, kkrimp_parser_functions class Test_modify_potential(): """ Tests for the modify_potential class functions. """ def test_shapefun_from_scoef(self): shapefun_path = '../tests/files/mod_pot/test2/shapefun' scoefpath = '../tests/files/mod_pot/test2/scoef' atom2shapes = [1] shapefun_new = '../tests/files/mod_pot/test2/shapefun_new' modify_potential().shapefun_from_scoef(scoefpath, shapefun_path, atom2shapes, shapefun_new) reftxt = [' 7\n', ' 1.000000000000E+00\n', ' 3 135 NPAN,MESHN; Shape number 1; # serial: voro_v1.0-16-g2d2b8f1_serial_20180516213647\n', ' 10 70 55\n', ' 0.495000000000D+00 0.555555555556D-03 0.495555555556D+00 0.555555555556D-03\n', ' 0.496111111111D+00 0.555555555556D-03 0.496666666667D+00 0.555555555556D-03\n', ' 0.497222222222D+00 0.555555555556D-03 0.497777777778D+00 0.555555555556D-03\n', ' 0.498333333333D+00 0.555555555556D-03 0.498888888889D+00 0.555555555556D-03\n', ' 0.499444444444D+00 0.555555555556D-03 0.500000000000D+00 0.555555555556D-03\n', ' 0.500000000000D+00 0.300154755343D-02 0.503001547553D+00 0.300154755343D-02\n', ' 0.506003095107D+00 0.300154755343D-02 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0.223686334081D-02\n', ' 0.162822637464D-02 0.112010180264D-02 0.710035283844D-03 0.395533403271D-03\n', ' 0.174068670187D-03 0.430844801113D-04 -0.125071680895D-12\n', ' 77\n', ' 0.000000000000D+00 0.000000000000D+00 0.000000000000D+00 0.000000000000D+00\n', ' 0.000000000000D+00 0.000000000000D+00 0.000000000000D+00 0.000000000000D+00\n', ' 0.000000000000D+00 0.000000000000D+00 0.000000000000D+00 -0.643071732209D-01\n', ' -0.114227072733D+00 -0.151635911453D+00 -0.178209240157D+00 -0.195441909001D+00\n', ' -0.204666077730D+00 -0.207067467039D+00 -0.203700024146D+00 -0.195499158236D+00\n', ' -0.183293685821D+00 -0.167816612099D+00 -0.149714861810D+00 -0.129558061846D+00\n', ' -0.107846467724D+00 -0.850181169764D-01 -0.614552842961D-01 -0.374903059721D-01\n', ' -0.134108345054D-01 0.105354216260D-01 0.341364234511D-01 0.572119474482D-01\n', ' 0.796101115036D-01 0.101204244350D+00 0.121890065481D+00 0.141583145707D+00\n', ' 0.160216621403D+00 0.177739138065D+00 0.194113001148D+00 0.209312514243D+00\n', ' 0.223322486585D+00 0.236136893566D+00 0.247757675516D+00 0.258193661399D+00\n', ' 0.267459605338D+00 0.275575325044D+00 0.282564932253D+00 0.288456146215D+00\n', ' 0.293279682129D+00 0.297068707182D+00 0.299858357558D+00 0.301685310398D+00\n', ' 0.302587405270D+00 0.302603310223D+00 0.301772227971D+00 0.300133638159D+00\n', ' 0.297727072080D+00 0.294591916516D+00 0.290767243732D+00 0.286291664915D+00\n', ' 0.281203204606D+00 0.275539193924D+00 0.269336180580D+00 0.262629853871D+00\n', ' 0.255454983039D+00 0.247845367497D+00 0.239833797619D+00 0.231452024878D+00\n', ' 0.222730740254D+00 0.213699559940D+00 0.204387017466D+00 0.194820561451D+00\n', ' 0.185026558269D+00 0.175030298997D+00 0.164856010062D+00 0.154526867078D+00\n', ' 0.144065011405D+00 0.133491569030D+00 0.122826671379D+00 0.112089477754D+00\n', ' 0.112089477754D+00 0.103636436582D+00 0.967661312431D-01 0.907920553210D-01\n', ' 0.854582211008D-01 0.806157338563D-01 0.761655133573D-01 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0.000000000000D+00 0.000000000000D+00 0.000000000000D+00 0.000000000000D+00\n', ' 0.000000000000D+00 0.000000000000D+00 0.000000000000D+00 0.000000000000D+00\n', ' 0.000000000000D+00 0.000000000000D+00 0.000000000000D+00 -0.979799203734D-01\n', ' -0.174039052415D+00 -0.231036038218D+00 -0.271523786318D+00 -0.297779885546D+00\n', ' -0.311834045795D+00 -0.315492858980D+00 -0.310362143852D+00 -0.297867111826D+00\n', ' -0.279270567219D+00 -0.255689333976D+00 -0.228109081836D+00 -0.197397707714D+00\n', ' -0.164317412676D+00 -0.129535600998D+00 -0.936347153865D-01 -0.571211112219D-01\n', ' -0.204330626145D-01 0.160520159776D-01 0.520110569948D-01 0.871694676443D-01\n', ' 0.121295836768D+00 0.154197165048D+00 0.185714568251D+00 0.215719408081D+00\n', ' 0.244109809548D+00 0.270807527723D+00 0.295755130311D+00 0.318913465661D+00\n', ' 0.340259388763D+00 0.359783720384D+00 0.377489416858D+00 0.393389930201D+00\n', ' 0.407507740141D+00 0.419873041409D+00 0.430522571212D+00 0.439498563251D+00\n', ' 0.446847815925D+00 0.452620863540D+00 0.456871240411D+00 0.459654828693D+00\n', ' 0.461029281639D+00 0.461053514800D+00 0.459787258350D+00 0.457290664405D+00\n', ' 0.453623963772D+00 0.448847167075D+00 0.443019805740D+00 0.436200708676D+00\n', ' 0.428447810968D+00 0.419817991186D+00 0.410366934280D+00 0.400149017304D+00\n', ' 0.389217215491D+00 0.377623026420D+00 0.365416410278D+00 0.352645744354D+00\n', ' 0.339357790146D+00 0.325597671582D+00 0.311408863019D+00 0.296833185816D+00\n', ' 0.281910812404D+00 0.266680276860D+00 0.251178491138D+00 0.235440766146D+00\n', ' 0.219500836983D+00 0.203390891699D+00 0.187141603008D+00 0.170782162470D+00\n', ' 0.170782162470D+00 0.157902910290D+00 0.147435151619D+00 0.138332909150D+00\n', ' 0.130206153984D+00 0.122828026618D+00 0.116047566083D+00 0.109757139712D+00\n', ' 0.103876767571D+00 0.983453969002D-01 0.931155572972D-01 0.881498571163D-01\n', ' 0.834185684345D-01 0.788978971823D-01 0.745687063085D-01 0.704155506318D-01\n', ' 0.664259332265D-01 0.625897235849D-01 0.588986966237D-01 0.553461637082D-01\n', ' 0.519266748958D-01 0.486357770709D-01 0.454698164684D-01 0.424257768139D-01\n', ' 0.395011462901D-01 0.366938080115D-01 0.340019497921D-01 0.314239898339D-01\n', ' 0.289585156121D-01 0.266042337418D-01 0.243599290092D-01 0.222244310713D-01\n', ' 0.201965875819D-01 0.182752427090D-01 0.164592201804D-01 0.147473101285D-01\n', ' 0.131382591244D-01 0.116307628806D-01 0.102234611895D-01 0.891493471958D-02\n', ' 0.770370335957D-02 0.658822583760D-02 0.556690038820D-02 0.463806627207D-02\n', ' 0.380000598301D-02 0.305094799877D-02 0.238906995839D-02 0.181250216122D-02\n', ' 0.131933130164D-02 0.907604367683D-03 0.575332637913D-03 0.320495729523D-03\n', ' 0.141045648670D-03 0.349108110181D-04 -0.908372818246D-13\n'] txt = open(shapefun_new).readlines() print(txt) assert txt==reftxt def test_neworder_potential_no_replace(self): path = '../tests/files/mod_pot/test1/' pot = path+'pot' out_pot = path+'pot_new' neworder = [0,1,2] # test 1: neworder_potential standard modify_potential().neworder_potential(pot, out_pot, neworder) reftxt = ['Au79 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kkrimp_v1.2-26-g84cbc08_serial_20180502163421 \n', ' 2.38779078000000 4.82381975000676 2.38779078000000 \n', ' 29.00000\n', ' 3.41096 0.6285993399 0.7168465117\n', '484\n', ' 0.25000000D-01 0.39783834D-03\n', ' 5 1\n', ' 0 -6.48338926687D+02\n', ' 0 -7.71318775307D+01\n', ' 0 -7.57179639043D+00\n', ' 1 -6.65450234120D+01\n', ' 1 -4.47233316155D+00\n', ' 484 199 25 1\n', ' 2.1759441523018D+02 2.1819475080749D+02 2.1881026236697D+02 2.1917688185765D+02\n', ' 2.1944135872046D+02 2.1965147406096D+02 2.1982711562857D+02 2.1997904825423D+02\n', ' 2.2011373491322D+02 2.2023534840148D+02 2.2034673451484D+02 2.2044992337168D+02\n', ' 2.2054641278738D+02 2.2063734116153D+02 2.2072359294082D+02 2.2080587063205D+02\n', ' 2.2088474038225D+02 2.2096066680867D+02 2.2103403469802D+02 2.2110516797233D+02\n', ' 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2.1013319445476D-02 1.9853444215347D-02 1.8722817644358D-02 1.7622095203602D-02\n', ' 1.6551872098183D-02 1.5512687662081D-02 1.4505029245866D-02 1.3529336095302D-02\n', ' 1.2586002782135D-02 1.1675382613260D-02 1.0797790646587D-02 9.9535066750428D-03\n', ' 9.1427778673996D-03 8.3658213690287D-03 7.6228266051164D-03 6.9139575373293D-03\n', ' 6.2393546641741D-03 5.5991369703535D-03 4.9934036564146D-03 4.4222358143422D-03\n', ' 3.8856979163174D-03 3.3838392475291D-03 2.9166951811619D-03 2.4842883967824D-03\n', ' 2.0866299663400D-03 1.7237203838651D-03 1.3955504849965D-03 1.1021023113631D-03\n', ' 8.4334988391467D-04 6.1925992316241D-04 4.2979249456172D-04 2.7490160366047D-04\n', ' 1.5453572988574D-04 6.8638313718914D-05 1.7148193518295D-05 2.6046694427370D-15\n', ' 1\n', 'Cu29 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kkrimp_v1.2-26-g84cbc08_serial_20180502163421 \n', ' 2.38779078000000 4.82381975000676 2.38779078000000 \n', ' 29.00000\n', ' 3.41096 0.6285993399 0.7168465117\n', '484\n', 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3.1242969669806D-02 2.9881549265998D-02 2.8541362217064D-02 2.7223733465121D-02\n', ' 2.5929882970362D-02 2.4660932656633D-02 2.3417912569221D-02 2.2201767110226D-02\n', ' 2.1013360562385D-02 1.9853482661711D-02 1.8722853530924D-02 1.7622128638860D-02\n', ' 1.6551903188381D-02 1.5512716511243D-02 1.4505055955811D-02 1.3529360765665D-02\n', ' 1.2586025510391D-02 1.1675403494748D-02 1.0797809774534D-02 9.9535241405909D-03\n', ' 9.1427937596346D-03 8.3658357750065D-03 7.6228396098920D-03 6.9139692239858D-03\n', ' 6.2393651138520D-03 5.5991462622808D-03 4.9934118679366D-03 4.4222430209513D-03\n', ' 3.8857041916842D-03 3.3838446635318D-03 2.9166998079174D-03 2.4842923026759D-03\n', ' 2.0866332180555D-03 1.7237230464154D-03 1.3955526217530D-03 1.1021039840857D-03\n', ' 8.4335115278083D-04 6.1926084679667D-04 4.2979313006454D-04 2.7490200663692D-04\n', ' 1.5453595447388D-04 6.8638412617807D-05 1.7148218015763D-05 2.6046745821324D-15\n', ' 1\n', 'Cu29 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kkrimp_v1.2-26-g84cbc08_serial_20180502163421 \n', ' 2.38779078000000 4.82381975000676 2.38779078000000 \n', ' 29.00000\n', ' 3.41096 0.6285993399 0.7168465117\n', '484\n', ' 0.25000000D-01 0.39783834D-03\n', ' 5 1\n', ' 0 -6.48338926687D+02\n', ' 0 -7.71318775307D+01\n', ' 0 -7.57179639043D+00\n', ' 1 -6.65450234120D+01\n', ' 1 -4.47233316155D+00\n', ' 484 199 25 1\n', ' 2.1759441563850D+02 2.1819475121581D+02 2.1881026277529D+02 2.1917688226597D+02\n', ' 2.1944135912878D+02 2.1965147446928D+02 2.1982711603689D+02 2.1997904866255D+02\n', ' 2.2011373532154D+02 2.2023534880980D+02 2.2034673492315D+02 2.2044992377999D+02\n', ' 2.2054641319570D+02 2.2063734156985D+02 2.2072359334914D+02 2.2080587104037D+02\n', ' 2.2088474079057D+02 2.2096066721699D+02 2.2103403510634D+02 2.2110516838065D+02\n', ' 2.2117434101050D+02 2.2124178844032D+02 2.2130771314876D+02 2.2137229217697D+02\n', ' 2.2143567982915D+02 2.2149801304784D+02 2.2155941249269D+02 2.2161998665980D+02\n', ' 2.2167983199448D+02 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2.4863342436704D-02 2.3490956455181D-02 2.2153178083525D-02 2.0850782882928D-02\n', ' 1.9584475106806D-02 1.8354892901183D-02 1.7162612904308D-02 1.6008154836202D-02\n', ' 1.4891985557848D-02 1.3814523105064D-02 1.2776140256870D-02 1.1777168066229D-02\n', ' 1.0817898984733D-02 9.8985899398210D-03 9.0194650600126D-03 8.1807183450144D-03\n', ' 7.3825160325766D-03 6.6249989050499D-03 5.9082843358347D-03 5.2324682720632D-03\n', ' 4.5976269960944D-03 4.0038188207973D-03 3.4510855982040D-03 2.9394541610729D-03\n', ' 2.4689376079033D-03 2.0395365212476D-03 1.6512400557334D-03 1.3040269608203D-03\n', ' 9.9786649580119D-04 7.3271928200883D-04 5.0853806644997D-04 3.2526842597670D-04\n', ' 1.8284939888544D-04 8.1214061348428D-05 2.0290044257939D-05 3.3281712055412D-15\n', ' 25\n', ' 3.8565390690777D-03 4.0952509964394D-03 4.3237753654734D-03 4.5392323340571D-03\n', ' 4.7392774161014D-03 4.9220556533332D-03 5.0861782472521D-03 5.2306788542157D-03\n', ' 5.3549849172102D-03 5.4588767055582D-03 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4.0688968091129D-02 4.4959440327214D-02 4.9665370980325D-02 5.4851820453957D-02\n', ' 6.0569211520691D-02 6.6873579504843D-02 7.3827403038884D-02 8.1499874974843D-02\n', ' 8.9967889585518D-02 8.9984369231237D-02 9.0384025691213D-02 9.0785011659116D-02\n', ' 9.1187330241102D-02 9.1590984543533D-02 9.1995977678565D-02 9.2402312758491D-02\n', ' 9.2809992901379D-02 9.3219021225379D-02 9.3629400854492D-02 9.3629400854492D-02\n', ' 9.2672017689632D-02 9.1943611658241D-02 9.1419826609075D-02 9.1077771392490D-02\n', ' 9.0895937779238D-02 9.0854127174252D-02 9.0933379997361D-02 9.1115912053514D-02\n', ' 9.1385053084379D-02 9.1725190882112D-02 9.2121717244278D-02 9.2560978367455D-02\n', ' 9.3030226857552D-02 9.3517577281578D-02 9.4011963192864D-02 9.4503096984443D-02\n', ' 9.4981431128921D-02 9.5438121677756D-02 9.5864993094842D-02 9.6254504898374D-02\n', ' 9.6599719604321D-02 9.6894272120925D-02 9.7132340429337D-02 9.7308617417405D-02\n', ' 9.7418283996416D-02 9.7456983140480D-02 9.7420795193823D-02 9.7306213917911D-02\n', ' 9.7110123796749D-02 9.6829777929112D-02 9.6462777166294D-02 9.6007049715950D-02\n', ' 9.5460831968948D-02 9.4822649701765D-02 9.4091300473128D-02 9.3265836315089D-02\n', ' 9.2345547592521D-02 9.1329947094416D-02 9.0218755255100D-02 8.9011885559865D-02\n', ' 8.7709431041754D-02 8.6311650917511D-02 8.4818958278386D-02 8.3231907878144D-02\n', ' 8.1551184945407D-02 7.9777594048276D-02 7.9777594048276D-02 7.8187442161728D-02\n', ' 7.6615766860262D-02 7.5045706805297D-02 7.3474482438473D-02 7.1902716041724D-02\n', ' 7.0331576415060D-02 6.8763203975420D-02 6.7199432473560D-02 6.5642660983431D-02\n', ' 6.4094798981413D-02 6.2558192650946D-02 6.1034654039491D-02 5.9526373949261D-02\n', ' 5.8035008083464D-02 5.6562556671095D-02 5.5110501282245D-02 5.3680643030607D-02\n', ' 5.2274288883357D-02 5.0893044245276D-02 4.9538048985998D-02 4.8210721932109D-02\n', ' 4.6912047142905D-02 4.5643268765105D-02 4.5643268765105D-02 4.4170995379302D-02\n', ' 4.2699195811547D-02 4.1230695316563D-02 3.9768126189104D-02 3.8313938689130D-02\n', ' 3.6870410795753D-02 3.5439658334443D-02 3.4023644002444D-02 3.2624186672055D-02\n', ' 3.1242969669806D-02 2.9881549265998D-02 2.8541362217064D-02 2.7223733465121D-02\n', ' 2.5929882970362D-02 2.4660932656633D-02 2.3417912569221D-02 2.2201767110226D-02\n', ' 2.1013360562385D-02 1.9853482661711D-02 1.8722853530924D-02 1.7622128638860D-02\n', ' 1.6551903188381D-02 1.5512716511243D-02 1.4505055955811D-02 1.3529360765665D-02\n', ' 1.2586025510391D-02 1.1675403494748D-02 1.0797809774534D-02 9.9535241405909D-03\n', ' 9.1427937596346D-03 8.3658357750065D-03 7.6228396098920D-03 6.9139692239858D-03\n', ' 6.2393651138520D-03 5.5991462622808D-03 4.9934118679365D-03 4.4222430209513D-03\n', ' 3.8857041916842D-03 3.3838446635318D-03 2.9166998079174D-03 2.4842923026759D-03\n', ' 2.0866332180555D-03 1.7237230464154D-03 1.3955526217530D-03 1.1021039840857D-03\n', ' 8.4335115278083D-04 6.1926084679667D-04 4.2979313006454D-04 2.7490200663692D-04\n', ' 1.5453595447388D-04 6.8638412617807D-05 1.7148218015763D-05 2.6046745821324D-15\n', ' 1\n'] txt = open(out_pot).readlines() assert txt==reftxt def test_neworder_potential_with_replace(self): path = '../tests/files/mod_pot/test1/' pot1 = path+'out_potential' pot2 = path+'pot' out_pot = path+'pot_new' neworder = [0,1,2] # test 2: neworder_potential with replace from second potential replace_newpos = [[0, 0], [2, 0]] modify_potential().neworder_potential(pot1, out_pot, neworder, potfile_2=pot2, replace_from_pot2=replace_newpos) # now compare to reference: reftxt = ['Au79 POTENTIAL exc: Vosko,Wilk,Nusair #serial: kkrimp_v1.2-26-g84cbc08_serial_20180502163421 \n', ' 2.38779078000000 4.82381975000676 2.38779078000000 \n', ' 29.00000\n', ' 3.41096 0.6285993399 0.7168465117\n', '484\n', ' 0.25000000D-01 0.39783834D-03\n', ' 5 1\n', ' 0 -6.48338926687D+02\n', ' 0 -7.71318775307D+01\n', ' 0 -7.57179639043D+00\n', ' 1 -6.65450234120D+01\n', ' 1 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6.0569215002497D-02 6.6873583352908D-02 7.3827407291734D-02 8.1499879675057D-02\n', ' 8.9967894780152D-02 8.9984374425869D-02 9.0384030909205D-02 9.0785016900547D-02\n', ' 9.1187335506051D-02 9.1590989832078D-02 9.1995982990786D-02 9.2402318094468D-02\n', ' 9.2809998261191D-02 9.3219026609106D-02 9.3629406262214D-02 9.3629406262214D-02\n', ' 9.2672012673557D-02 9.1943596638802D-02 9.1419801993342D-02 9.1077737574588D-02\n', ' 9.0895895140750D-02 9.0854076084609D-02 9.0933320814217D-02 9.1115845123114D-02\n', ' 9.1384978741907D-02 9.1725109452037D-02 9.2121629040681D-02 9.2560883694350D-02\n', ' 9.3030126009198D-02 9.3517470542773D-02 9.4011850839240D-02 9.4502979282743D-02\n', ' 9.4981308337275D-02 9.5437994045939D-02 9.5864860864534D-02 9.6254368303401D-02\n', ' 9.6599578870901D-02 9.6894127467891D-02 9.7132192068369D-02 9.7308465553241D-02\n', ' 9.7418128827068D-02 9.7456824857432D-02 9.7420633982233D-02 9.7306049956797D-02\n', ' 9.7109957259180D-02 9.6829608982385D-02 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3.6870328166183D-02 3.5439579881171D-02 3.4023569587845D-02 3.2624116160602D-02\n', ' 3.1242902928121D-02 2.9881486162896D-02 2.8541302623585D-02 2.7223677254557D-02\n', ' 2.5929830018273D-02 2.4660882840859D-02 2.3417865769890D-02 2.2201723209754D-02\n', ' 2.1013319445476D-02 1.9853444215347D-02 1.8722817644358D-02 1.7622095203602D-02\n', ' 1.6551872098183D-02 1.5512687662081D-02 1.4505029245866D-02 1.3529336095302D-02\n', ' 1.2586002782135D-02 1.1675382613260D-02 1.0797790646587D-02 9.9535066750428D-03\n', ' 9.1427778673996D-03 8.3658213690287D-03 7.6228266051164D-03 6.9139575373293D-03\n', ' 6.2393546641741D-03 5.5991369703535D-03 4.9934036564146D-03 4.4222358143422D-03\n', ' 3.8856979163174D-03 3.3838392475291D-03 2.9166951811619D-03 2.4842883967824D-03\n', ' 2.0866299663400D-03 1.7237203838651D-03 1.3955504849965D-03 1.1021023113631D-03\n', ' 8.4334988391467D-04 6.1925992316241D-04 4.2979249456172D-04 2.7490160366047D-04\n', ' 1.5453572988574D-04 6.8638313718914D-05 1.7148193518295D-05 2.6046694427370D-15\n', ' 1\n'] txt = open(out_pot).readlines() assert txt==reftxt class Test_kkrimp_parser_functions(): """ Tests for the KKRimp parser functions. """ def test_parse_outfiles_full(self): path = './files/kkrimp_parser/test2/' files = {} files['outfile'] = path+'out_kkrimp' files['out_log'] = path+'out_log.000.txt' files['out_pot'] = path+'out_potential' files['out_enersp_at'] = path+'out_energysp_per_atom_eV' files['out_enertot_at'] = path+'out_energytotal_per_atom_eV' files['out_timing'] = path+'out_timing.000.txt' files['kkrflex_llyfac'] = path+'out_timing.000.txt' files['kkrflex_angles'] = path+'out_timing.000.txt' files['out_spinmoms'] = path+'out_magneticmoments.txt' files['out_orbmoms'] = path+'out_magneticmoments.txt' s, m, o = kkrimp_parser_functions().parse_kkrimp_outputfile({}, files) print('\nsuccess?\n{}\n'.format(s)) print('\nmessages?\n{}\n'.format(m)) print('\nout_dict?\n{}\n'.format(o)) ref = {'nspin': 1, 'single_particle_energies': [-444.3596464334259, -444.35964643713214, -444.35964643713214, -444.35964643713214, -444.35964643713214, -444.35964643713214, -444.35964643713214, -444.35964643713214, -444.35964643713214, -444.35964643713214, -444.35964643713214, -444.35964643713214, -444.35964643713214], 'energy_contour_group': {'epoints_weights': [[0.0, -0.0394094337777778], [0.0, -0.0630550940444444], [0.0, -0.0394094337777778], [-0.0024769822541747, 0.0], [-0.0057404630128926, 0.0], [-0.0089479779326236, 0.0], [-0.0120610679922089, 0.0], [-0.0150463937353027, 0.0], [-0.0178722499181652, 0.0], [-0.020508665764491, 0.0], [-0.0229276891406109, 0.0], [-0.0251036755825742, 0.0], [-0.0270135580801038, 0.0], [-0.0286370908964098, 0.0], [-0.0299570639079892, 0.0], [-0.0309594849201664, 0.0], [-0.0316337279339673, 0.0], [-0.0319726457580817, 0.0], [-0.0319726457580817, 0.0], [-0.0316337279339673, 0.0], [-0.0309594849201664, 0.0], [-0.0299570639079892, 0.0], [-0.0286370908964098, 0.0], [-0.0270135580801038, 0.0], [-0.0251036755825742, 0.0], [-0.0229276891406109, 0.0], [-0.020508665764491, 0.0], [-0.0178722499181652, 0.0], [-0.0150463937353027, 0.0], [-0.0120610679922089, 0.0], [-0.0089479779326236, 0.0], [-0.0057404630128926, 0.0], [-0.0024769822541747, 0.0], [-0.0279266575629318, 0.0], [-0.04448270793805, 0.0], [-0.0243618157190317, 0.0], [0.0, 0.0202677088], [0.0, 0.0202677088], [0.0, 0.0202677088], [0.0, 0.0202677088], [0.0, 0.0202677088], [0.0, 0.0202677088], [0.0, 0.0202677088]], 'emin_unit': 'Rydberg', 'emin': -0.5, 'epoints_contour': [[-0.5, 0.0251161406545832], [-0.5, 0.1114275488745601], [-0.5, 0.197738957094537], [-0.4984831014391768, 0.2228550977491202], [-0.4920252138125773, 0.2228550977491202], [-0.4804788460927884, 0.2228550977491202], [-0.4639637959265489, 0.2228550977491202], [-0.4426548073399023, 0.2228550977491202], [-0.4167776840778908, 0.2228550977491202], [-0.3866067042643217, 0.2228550977491202], [-0.3524616771279685, 0.2228550977491202], [-0.3147045433772342, 0.2228550977491202], [-0.273735535341155, 0.2228550977491202], [-0.2299889331560792, 0.2228550977491202], [-0.1839284607372149, 0.2228550977491202], [-0.1360423699231033, 0.2228550977491202], [-0.0868382647445915, 0.2228550977491202], [-0.0368377206159634, 0.2228550977491202], [0.0134292445445464, 0.2228550977491202], [0.0634297886731745, 0.2228550977491202], [0.1126338938516863, 0.2228550977491202], [0.1605199846657979, 0.2228550977491202], [0.2065804570846622, 0.2228550977491202], [0.2503270592697379, 0.2228550977491202], [0.2912960673058172, 0.2228550977491202], [0.3290532010565514, 0.2228550977491202], [0.3631982281929046, 0.2228550977491202], [0.3933692080064737, 0.2228550977491202], [0.4192463312684852, 0.2228550977491202], [0.4405553198551319, 0.2228550977491202], [0.4570703700213714, 0.2228550977491202], [0.4686167377411602, 0.2228550977491202], [0.4750746253677597, 0.2228550977491202], [0.4943938904856447, 0.2228550977491202], [0.5554567937782341, 0.2228550977491202], [0.615192526540722, 0.2228550977491202], [0.628599339928583, 0.2069368764813259], [0.628599339928583, 0.1751004339457373], [0.628599339928583, 0.1432639914101487], [0.628599339928583, 0.1114275488745601], [0.628599339928583, 0.0795911063389715], [0.628599339928583, 0.0477546638033829], [0.628599339928583, 0.0159182212677943]], 'epoints_contour_unit': 'Rydberg', 'number_of_energy_points': 43}, 'energy': -585774.7465183247, 'warnings_group': {'number_of_warnings': 0, 'warnings_list': []}, 'energy_unit': 'eV', 'charge_core_states_per_atom': [18.0, 18.0, 18.0, 18.0, 18.0, 18.0, 18.0, 18.0, 18.0, 18.0, 18.0, 18.0, 18.0], 'timings_group': {'Total running time': 8.0738000869751, 'energyloop': 7.4141001701355, 'time until scf starts': 0.102099999785423, 'gref->gmat': 0.06130000069970265, 'vpot->tmat': 2.6435999982059, 'Iteration number': 7.97079992294312, 'gonsite->density': 4.697899959981443}, 'core_states_group': {'energy_highest_lying_core_state_per_atom_unit': 'Rydberg', 'energy_highest_lying_core_state_per_atom': [-4.47233316155, -4.47233316155, -4.47233316155, -4.47233316155, -4.47233316155, -4.47233316155, -4.47233316155, -4.47233316155, -4.47233316155, -4.47233316155, -4.47233316155, -4.47233316155, -4.47233316155], 'number_of_core_states_per_atom': [5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5, 5], 'descr_highest_lying_core_state_per_atom': ['3p', '3p', '3p', '3p', '3p', '3p', '3p', '3p', '3p', '3p', '3p', '3p', '3p']}, 'total_energy_Ry': -43053.65012505, 'fermi_energy': 0.6285993399, 'convergence_group': {'strmix': 0.05, 'rms': 2.3716e-05, 'rms_unit': 'unitless', 'qbound': 1e-07, 'calculation_converged': False, 'nsteps_exhausted': True, 'brymix': 0.05, 'number_of_iterations_max': 1, 'number_of_iterations': 1, 'rms_per_atom': [2.8353e-05, 2.2917e-05, 2.2917e-05, 2.2917e-05, 2.2917e-05, 2.2917e-05, 2.2917e-05, 2.2917e-05, 2.2917e-05, 2.2917e-05, 2.2917e-05, 2.2917e-05, 2.2917e-05], 'fcm': 2.0, 'rms_all_iterations': [2.3716e-05], 'total_energy_Ry_all_iterations': [-43053.65012505], 'imix': 0}, 'total_energy_Ry_unit': 'Rydberg', 'use_newsosol': False, 'total_energies_atom_unit': 'eV', 'charge_core_states_per_atom_unit': 'electron charge', 'total_energies_atom': [-350719.5210815695, -350719.52108157217, -350719.52108157217, -350719.52108157217, -350719.52108157217, -350719.52108157217, -350719.52108157217, -350719.52108157217, -350719.52108157217, -350719.52108157217, -350719.52108157217, -350719.52108157217, -350719.52108157217], 'charge_valence_states_per_atom_unit': 'electron charge', 'timings_unit': 'seconds', 'total_charge_per_atom_unit': 'electron charge', 'code_info_group': {'code_version': 'v1.2-26-g84cbc08', 'calculation_serial_number': '20180502163421', 'compile_options': 'serial'}, 'single_particle_energies_unit': 'eV', 'fermi_energy_units': 'Ry', 'charge_valence_states_per_atom': [10.999993, 10.999993, 10.999993, 10.999993, 10.999993, 10.999993, 10.999993, 10.999993, 10.999993, 10.999993, 10.999993, 10.999993, 10.999993], 'number_of_atoms_in_unit_cell': 13, 'total_charge_per_atom': [28.999993, 28.999993, 28.999993, 28.999993, 28.999993, 28.999993, 28.999993, 28.999993, 28.999993, 28.999993, 28.999993, 28.999993, 28.999993]} assert s assert m==[] assert o==ref def test_parse_file_errors(self): files = {} files['outfile'] = 'no_file_there' files['out_log'] = 'no_file_there' files['out_pot'] = 'no_file_there' files['out_enersp_at'] = 'no_file_there' files['out_enertot_at'] = 'no_file_there' files['out_timing'] = 'no_file_there' files['kkrflex_llyfac'] = 'no_file_there' files['kkrflex_angles'] = 'no_file_there' files['out_spinmoms'] = 'no_file_there' files['out_orbmoms'] = 'no_file_there' s, m, o = kkrimp_parser_functions().parse_kkrimp_outputfile({}, files) print('\nsuccess?\n{}\n'.format(s)) print('\nmessages?\n{}\n'.format(m)) print('\nout_dict?\n{}\n'.format(o)) assert (not s) assert m==['Error parsing output of KKRimp: Version Info', 'Error parsing output of KKRimp: rms-error', 'Error parsing output of KKRimp: nspin/natom', 'Error parsing output of KKRimp: spin moment per atom', 'Error parsing output of KKRimp: orbital moment', 'Error parsing output of KKRimp: EF', 'Error parsing output of KKRimp: total energy', 'Error parsing output of KKRimp: search for warnings', 'Error parsing output of KKRimp: timings', 'Error parsing output of KKRimp: single particle energies', 'Error parsing output of KKRimp: charges', 'Error parsing output of KKRimp: energy contour', 'Error parsing output of KKRimp: core_states', 'Error parsing output of KKRimp: scfinfo'] assert o=={'convergence_group': {}} PK!W;n;n#masci_tools/tests/test_kkrparams.py#!/usr/bin/env python3 # -*- coding: utf-8 -*- """ Created on Wed Nov 15 16:43:31 2017 @author: ruess """ import pytest from masci_tools.io.kkr_params import kkrparams # helper functions def check_full_dict(p,p0): """ helper function that compares full dictionary """ from numpy import ndarray, array for key in [i[0] for i in p.get_set_values()]: v = p.get_value(key) v0 = p0.get_value(key) if type(v) != list and type(v) != ndarray: if v!=v0: print(key, v, v0) assert v==v0 elif type(v[0]) != str: if abs(array(v)-array(v0)).max()>=10**-14: print(key, abs(array(v)-array(v0)).max()) assert abs(array(v)-array(v0)).max()<10**-14 else: if set(v)-set(v0)!=set(): print(key, set(v)-set(v0)) assert set(v)-set(v0)==set() # tests class Test_create_and_set_keys(): def test_create_params_with_inital_values(self): p = kkrparams(RBASIS=[0,0,0], params_type='voronoi') assert type(p)==kkrparams assert p.values[''] == [0,0,0] def test_default_values(self): p = kkrparams() assert p.values['EMIN'] is None def test_set_single_value(self): p = kkrparams() p.set_value('EMIN', 2) assert p.values['EMIN'] == 2. assert p.values['EMAX'] is None def test_set_multiple_values(self): p = kkrparams() p.set_multiple_values(EMIN=1, EMAX=2) assert p.values['EMIN']== 1. assert p.values['EMAX']== 2. class Test_capture_wrong_input(): def test_wrong_input_type(self): p = kkrparams() known_error = False try: p.set_value('EMIN', '2') except TypeError: known_error = True assert known_error known_error = False try: p.set_value('EMIN', False) except TypeError: known_error = True assert known_error def test_wrong_input_array_dimension(self): p = kkrparams() from numpy import array, sqrt bravais = array([[0.7071067812, -0.5, 0.0], [0.7071067812, 0.5, 0.0], [sqrt(2), 0.0, 0.866025404]]) # atom positions in relative coordinates basis_vectors = [] for iatom in range(6): tmp = array([0, 0, 0])+iatom*array([0.5, 0.5, bravais[2, 2]]) tmp[0] = tmp[0]%1 tmp[1] = tmp[1]%1 print(iatom, tmp) basis_vectors.append(tmp) basis_vectors = array(basis_vectors) p.set_value('INTERFACE', True) p.set_value('', array([[1,1],[0,1]])) def test_input_consistency_check_fail(self): knownError = False try: p = kkrparams(ZATOM=29., LMAX=2, NAEZ=1, BRAVAIS=[[1,0,0],[0,1,0],[0,0,1]], RMAX=7, GMAX=65, NSPIN=2, RBASIS=[0,0,0], ALATBASIS=1) p.set_value('LDAU_PARA', [1,2]) p._check_input_consistency() except TypeError: knownError = True assert knownError def test_inconsistency_bulk_mode_bravais(self): p = kkrparams(LMAX=2, NAEZ=1, BRAVAIS=[[1,0,0],[0,1,0],[0,0,0]], NSPIN=2, RBASIS=[0,0,0], ALATBASIS=1, RMAX=7, GMAX=65, ZATOM=29.) knownError = False try: p.fill_keywords_to_inputfile() except ValueError: knownError = True assert knownError class Test_get_info(): def test_get_mandatory(self): p = kkrparams() manlist = p.get_all_mandatory() assert set(manlist)==set(['LMAX', 'NAEZ', 'BRAVAIS', 'RMAX', 'GMAX', 'NSPIN', '', 'ALATBASIS', '']) def test_get_set_values(self): p = kkrparams() setlist = p.get_set_values() assert setlist==[] def test_get_set_values2(self): from numpy import array p = kkrparams() p.set_multiple_values(EMIN=1, EMAX=2) setlist = p.get_set_values() assert set(array(setlist).flatten()) == set(array([['EMIN', 1.], ['EMAX', 2.]]).flatten()) def test_get_description(self): p = kkrparams() desc = p.get_description('EMIN') assert desc=='Accuracy, Valence energy contour: Lower value (in Ryd) for the energy contour' def test_get_type(self): p = kkrparams() tlist = p.get_type('BRAVAIS') assert tlist == [float, float, float, float, float, float, float, float, float] def test_is_mandatory(self): p = kkrparams() man = p.is_mandatory('EMAX') assert (not man) def test_get_value(self): p = kkrparams(LMAX=3) # check for KeyError if wrong key is checked known_error = False try: p.get_value('something_wrong') except KeyError: known_error = True assert known_error # check for returning unset value npol = p.get_value('NPOL') assert npol == None # check correct LMAX value lmax = p.get_value('LMAX') assert lmax == 3 # check for returning lists for RUNOPT and TESTOPT runopt = p.get_value('RUNOPT') testopt = p.get_value('TESTOPT') assert runopt == [] assert testopt == [] p = kkrparams(TESTOPT=['test1', 'test2'], RUNOPT=['NEWSOSOL']) runopt = p.get_value('RUNOPT') testopt = p.get_value('TESTOPT') assert runopt == ['NEWSOSOL'] assert set(testopt) == set(['test1', 'test2']) class Test_fill_inputfile(): def test_fill_inputfile_minimal_Voronoi(self): p = kkrparams(ZATOM=29., LMAX=2, NAEZ=1, BRAVAIS=[[1,0,0],[0,1,0],[0,0,1]], RCLUSTZ=1.5, NSPIN=2, RBASIS=[0,0,0], ALATBASIS=1) p.fill_keywords_to_inputfile(is_voro_calc=True) txt = open('inputcard').readlines() ref = ['ALATBASIS= 1.00000000000000\n', 'BRAVAIS\n', '1.00000000000000 0.00000000000000 0.00000000000000\n', '0.00000000000000 1.00000000000000 0.00000000000000\n', '0.00000000000000 0.00000000000000 1.00000000000000\n', 'NAEZ= 1\n', '\n', '0.00000000000000 0.00000000000000 0.00000000000000\n', '\n', '29.00000000000000\n', 'NSPIN= 2\n', 'LMAX= 2\n', 'RCLUSTZ= 1.50000000000000\n'] done=False while not done: try: txt.remove('\n') except ValueError: done = True assert len(txt)==len(ref) txt.sort() ref.sort() print(txt, ref) for i in range(len(txt)): print(i, txt[i], ref[i]) assert set(txt[i].split())==set(ref[i].split()) def test_fill_inputfile_KKR(self): reffile = ['ALATBASIS= 1.00000000000000\n', 'BRAVAIS\n', '1.00000000000000 0.00000000000000 0.00000000000000\n', '\n', '29.00000000000000\n', '0.00000000000000 1.00000000000000 0.00000000000000\n', '0.00000000000000 0.00000000000000 1.00000000000000\n', 'NAEZ= 1\n', '\n', '0.00000000000000 0.00000000000000 0.00000000000000\n', 'NSPIN= 2\n', 'LMAX= 2\n', 'RCLUSTZ= 1.50000000000000\n', 'RMAX= 7.00000000000000\n', 'GMAX= 65.00000000000000\n'] p = kkrparams(ZATOM=29., LMAX=2, NAEZ=1, BRAVAIS=[[1,0,0],[0,1,0],[0,0,1]], RMAX=7, GMAX=65, RCLUSTZ=1.5, NSPIN=2, RBASIS=[0,0,0], ALATBASIS=1) p.fill_keywords_to_inputfile() txt = open('inputcard').readlines() done=False while not done: try: txt.remove('\n') except ValueError: done = True assert len(txt)==len(reffile) txt.sort() reffile.sort() for i in range(len(txt)): assert set(txt[i].split())==set(reffile[i].split()) def test_fill_inputfile_empty_check(self): p = kkrparams(LMAX=2, NAEZ=1) known_error = False try: p.fill_keywords_to_inputfile() except ValueError: known_error = True assert known_error def test_fill_inputfile_all_keys(self): """Example filling all keys""" from numpy import array, sqrt alat=5.416871386 naez=6 bravais=array([[0.7071067812, -0.5, 0.0], [0.7071067812, 0.5, 0.0], [sqrt(2), 0.0, 0.866025404]]) lmax=2 nspin=2 nucl_numbers=[0,0,26,27,26,27,0,0] cpa_info = [naez+2, [1., 1., 0.98, 0.02, 0.98, 0.02, 1., 1.], [1, 2, 3, 3, 4, 4, 5, 6]] npol=4 npt1, npt2, npt3 = 3, 10, 3 tempr= 800 basis_vectors = [] for iatom in range(naez): tmp = array([0, 0, 0])+iatom*array([0.5, 0.5, bravais[2, 2]]) tmp[0] = tmp[0]%1 tmp[1] = tmp[1]%1 print(iatom, tmp) basis_vectors.append(tmp) basis_vectors = array(basis_vectors) natyp = cpa_info[0] cpa_conc = cpa_info[1] cpa_sites = cpa_info[2] ins=1 kshape=ins rmax, gmax= 7, 65 rcls=1.5 bzdivide=[10,10,0] emin=-0.4 p = kkrparams() p.set_multiple_values(ZATOM=nucl_numbers, RBASIS=basis_vectors, BRAVAIS=bravais, NAEZ=naez, ALATBASIS=alat) p.set_multiple_values(NSPIN=nspin, LMAX=lmax, NPOL=npol, NPT1=npt1, NPT2=npt2, NPT3=npt3, TEMPR=tempr) p.set_multiple_values(RMAX=rmax, GMAX=gmax) p.set_multiple_values(RCLUSTZ=rcls, BZDIVIDE=bzdivide, EMIN=emin) p.set_multiple_values(INS=ins, KSHAPE=kshape) p.set_multiple_values(INTERFACE=True, NLBASIS=1, NRBASIS=1, ZPERIODL=array([-0.5, -0.5, -bravais[2, 2]]), ZPERIODR=array([0.5, 0.5, bravais[2, 2]]), RBLEFT=basis_vectors[0]+array([-0.5, -0.5, -bravais[2, 2]]), RBRIGHT=basis_vectors[naez-1]+array([0.5, 0.5, bravais[2, 2]])) p.set_value('LINIPOL', True) p.set_value('XINIPOL', [1 for i in range(natyp)]) p.set_value('HFIELD', 0.02) p.set_value('NSTEPS', 1) p.set_value('IMIX', 0) p.set_value('STRMIX', 0.01) p.set_value('CARTESIAN', False) p.set_multiple_values(KAOEZR=1, KAOEZL=1, FPRADIUS=[-1 for i in range(natyp)], RCLUSTXY=rcls, TKSEMI=800,EMAX=1, NPOLSEMI=0, N2SEMI=0, N1SEMI=0, N3SEMI=0, FSEMICORE=0, KVREL=1, NCHEB=7, VCONST=0, SOCSCL=[1 for i in range(natyp)], LAMBDA_XC=1, FCM=20, ITDBRY=20, KREADLDAU=0, RUNOPT=['LDAU', 'SEMICORE', 'IRGENDWAS FALSCHES'], TESTOPT=['TSTOPTX0', 'TSTOPTX1', 'TSTOPTX2', 'TSTOPTX3', 'TSTOPTX4', 'TSTOPTX5', 'TSTOPTX6', 'TSTOPTX7', 'TSTOPTX8', 'TSTOPTXYZZZZZZ'], QBOUND=10**-3, NPAN_LOG=3, NPAN_EQ=4, CPAINFO=[10**-3, 20], LLOYD=0, EMUSEMI=0, ICST=2, TOLRDIF=0.01, BRYMIX=0.01, EBOTSEMI=0, NRIGHTHO=10, KEXCOR=2, NLEFTHOS=10, R_LOG=0.4, LDAU_PARA=[1, 2, 0, 0, 0], NAT_LDAU=0, RMTREFL=2.3, RMTREFR=2.3, DELTAE=[10**-5, 0], RMTREF=[2.3 for i in range(natyp)]) p.set_value('', [1 for i in range(natyp)]) p.set_multiple_values(NATYP=natyp, SITE=cpa_sites) p.set_value('', cpa_conc) p.set_value('FILES', ['output.pot', '']) p.fill_keywords_to_inputfile(is_voro_calc=True) def test_set_rmtcore(self): #test rmtcore from numpy import array from masci_tools.io.common_functions import search_string para_dict = dict([(u'INS', 0), (u'RCLUSTZ', 1.69), (u'LMAX', 2), (u'GMAX', 65.0), (u'', [0.3535533906, 0.3535533906, 0.3535533906, 0.3535533906]), (u'RMAX', 7.0), (u'NSPIN', 1)]) zatom = array([ 47., 47., 47., 47.]) alat = 7.8692316414074615 natom = 4 positions = array([[ 0. , 0. , 0. ], [ 0. , 0.5, 0.5], [ 0.5, 0. , 0.5], [ 0.5, 0.5, 0. ]]) bravais = array([[ 1., 0., 0.], [ 0., 1., 0.], [ 0., 0., 1.]]) k =kkrparams(**para_dict) k.set_multiple_values(ZATOM=zatom, NAEZ=natom, ALATBASIS=alat, RBASIS=positions, BRAVAIS=bravais) k.fill_keywords_to_inputfile() txt = open('inputcard').readlines() naez = int(txt[search_string('NAEZ', txt)].split()[-1]) rmtcore = [] l_offset = search_string('RMTCORE', txt) for iatom in range(naez): rmtcore_at = float(txt[l_offset+1+iatom].split()[-1]) rmtcore.append(rmtcore_at) maxdiff = (max(abs(array(para_dict['']) - array(rmtcore)))) assert maxdiff < 10**-6 def test_set_kkrimp_params_full(self): p = kkrparams(params_type='kkrimp') p.set_multiple_values(CALCORBITALMOMENT=0, RUNFLAG='', QBOUND=10**-7, NSPIN=1, TESTFLAG='', NPAN_EQ=7, CALCFORCE=0, NPAN_LOGPANELFAC=2, SPINORBIT=0, ITDBRY=20, NPAN_LOG=5, INS=1, ICST=2, CALCJIJMAT=0, NCHEB=10, HFIELD=[0.00, 0], BRYMIX=0.05, KVREL=1, IMIX=0, RADIUS_MIN=-1, NCOLL=0, RADIUS_LOGPANELS=0.6, MIXFAC=0.05, SCFSTEPS=1, XC='LDA-VWN') p.fill_keywords_to_inputfile(output='config.cfg') reftxt = ['RUNFLAG=\n', 'TESTFLAG=\n', '\n', 'INS= 1\n', 'KVREL= 1\n', 'NSPIN= 1\n', '\n', 'SCFSTEPS= 1\n', 'IMIX= 0\n', 'ITDBRY= 20\n', 'MIXFAC= 0.05000000000000\n', 'BRYMIX= 0.05000000000000\n', 'QBOUND= 1.000000e-07\n', '\n', 'XC= LDA-VWN\n', 'ICST= 2\n', 'SPINORBIT= 0\n', 'NCOLL= 0\n', 'NPAN_LOGPANELFAC= 2\n', 'RADIUS_LOGPANELS= 0.60000000000000\n', 'RADIUS_MIN= -1\n', 'NPAN_LOG= 5\n', 'NPAN_EQ= 7\n', 'NCHEB= 10\n', '\n', 'HFIELD= 0.00000000000000 0\n', '\n', 'CALCORBITALMOMENT= 0\n', 'CALCFORCE= 0\n', 'CALCJIJMAT= 0\n'] txt = open('config.cfg').readlines() assert txt==reftxt class Test_read_inputfile(): def test_read_minimal_inputfile(self): p = kkrparams(ZATOM=26., LMAX=2, NAEZ=1, BRAVAIS=[[1,0,0],[0,1,0],[0,0,1]], RCLUSTZ=1.5, NSPIN=2, RBASIS=[0,0,0], ALATBASIS=1) p.fill_keywords_to_inputfile(is_voro_calc=True) p2 = kkrparams(params_type='voronoi') p2.read_keywords_from_inputcard() check_full_dict(p,p2) def test_read_unsorted_inputfile(self): p = kkrparams(ZATOM=26., LMAX=2, NAEZ=1, BRAVAIS=[[1,0,0],[0,1,0],[0,0,1]], RCLUSTZ=1.5, NSPIN=2, RBASIS=[0,0,0], ALATBASIS=1, RMAX=7, GMAX=65) p.fill_keywords_to_inputfile(output='input.temp.txt') txt = open('input.temp.txt', 'r').readlines() # exchange some lines tmp = txt[0]; txt[0] = txt[5]; txt[5]=tmp tmp = txt[-1]; txt[-1] = txt[-2]; txt[-2]=tmp tmp = txt[-2]; txt[-2] = txt[-4]; txt[-4]=tmp tmp = txt[-3]; txt[-3] = txt[-1]; txt[-1]=tmp open('input.temp_unsorted.txt', 'w').writelines(txt) p2 = kkrparams() p2.read_keywords_from_inputcard(inputcard='input.temp_unsorted.txt') print(p2.get_dict()) print(dict(p2.get_set_values())) check_full_dict(p,p2) def test_read_slab(self): from numpy import array from masci_tools.io.common_functions import get_Ang2aBohr p = kkrparams(params_type='kkr') # automatically read keywords from inpucard p.read_keywords_from_inputcard(inputcard='../tests/files/kkr/import_calc_old_style/inputcard') # convert some read-in stuff back from Ang. units to alat units rbl = p.get_value('') rbr = p.get_value('') zper_l = p.get_value('ZPERIODL') zper_r = p.get_value('ZPERIODR') ang2alat = get_Ang2aBohr()/p.get_value('ALATBASIS') if rbl is not None: p.set_value('', array(rbl)*ang2alat) if rbr is not None: p.set_value('', array(rbr)*ang2alat) if zper_l is not None: p.set_value('ZPERIODL', array(zper_l)*ang2alat) if zper_r is not None: p.set_value('ZPERIODR', array(zper_r)*ang2alat) # set parameters of expected values manually p0 = kkrparams(RUNOPT=['xigid-ef','LLOYD', 'ewald2d', 'NEWSOSOL', 'DOS'], TESTOPT=['ie','RMESH','clusters','MPIenerg','fullBZ','DOS'], LMAX=3, NSPIN=2, NATYP=80, NAEZ=80, CARTESIAN=True, ALATBASIS=20.156973053, BRAVAIS=[[0.38437499, 0., 0.], [0.19218749, -0.33287851, 0.], [0.19218749, -0.11095950, 1.]], INTERFACE=True, NRIGHTHO=10, NLEFTHOS=10, NLBASIS=10, NRBASIS=10, ZPERIODL=[-1.92187500000000e-01, 1.10959504859881e-01, -1.00000000000000e+00], ZPERIODR=[1.92187500000000e-01, -1.10959504859881e-01, 1.00000000000000e+00], RCLUSTZ=0.65, RCLUSTXY=0.65, EMIN=-1.2, EMAX=1.2, TEMPR=473., NPOL=7, NPT1=7, NPT2=40, NPT3=6, KSHAPE=2, INS=1, ICST=2, KEXCOR=2, HFIELD=0, VCONST=0, NPAN_LOG=17, NPAN_EQ=7, NCHEB=12, R_LOG=0.8, BZDIVIDE=[40, 40, 1], NSTEPS=500, IMIX=5, STRMIX=0.02, FCM=20., QBOUND=10**-7, BRYMIX=0.02, ITDBRY=30, LINIPOL=False, FILES=['potential', 'shapefun'], RMAX=15., GMAX=900.) p0.set_value('', [0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 52.0, 0.0, 51.0, 0.0, 52.0, 0.0, 51.0, 0.0, 52.0, 0.0, 52.0, 0.0, 51.0, 0.0, 52.0, 0.0, 51.0, 0.0, 52.0, 0.0, 52.0, 0.0, 51.0, 0.0, 52.0, 0.0, 51.0, 0.0, 52.0, 0.0, 52.0, 0.0, 51.0, 0.0, 52.0, 0.0, 51.0, 0.0, 52.0, 0.0, 52.0, 0.0, 51.0, 0.0, 52.0, 0.0, 51.0, 0.0, 52.0, 0.0, 52.0, 0.0, 51.0, 0.0, 52.0, 0.0, 51.0, 0.0, 52.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0]) p0.set_value('', [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10]) p0.set_multiple_values(KAOEZR=[i for i in range(1,11)], KAOEZL=[i for i in range(1,11)], KVREL=1, RMTREFL=[2.2671000, 2.2671000, 2.4948000, 2.3562000, 2.3562000, 2.3562000, 2.4948000, 2.2671000, 2.2671000, 2.5740000], RMTREFR=[2.2671000, 2.2671000, 2.4948000, 2.3562000, 2.3562000, 2.3562000, 2.4948000, 2.2671000, 2.2671000, 2.5740000]) p0.set_multiple_values(RMTREF=[2.2671000, 2.2671000, 2.4948000, 2.3562000, 2.3562000, 2.3562000, 2.4948000, 2.2671000, 2.2671000, 2.5740000, 2.2671000, 2.2671000, 2.4948000, 2.3562000, 2.3562000, 2.3562000, 2.4948000, 2.2671000, 2.2671000, 2.5740000, 2.2671000, 2.2671000, 2.4948000, 2.3562000, 2.3562000, 2.3562000, 2.4948000, 2.2671000, 2.2671000, 2.5740000, 2.2671000, 2.2671000, 2.4948000, 2.3562000, 2.3562000, 2.3562000, 2.4948000, 2.2671000, 2.2671000, 2.5740000, 2.2671000, 2.2671000, 2.4948000, 2.3562000, 2.3562000, 2.3562000, 2.4948000, 2.2671000, 2.2671000, 2.5740000, 2.2671000, 2.2671000, 2.4948000, 2.3562000, 2.3562000, 2.3562000, 2.4948000, 2.2671000, 2.2671000, 2.5740000, 2.2671000, 2.2671000, 2.4948000, 2.3562000, 2.3562000, 2.3562000, 2.4948000, 2.2671000, 2.2671000, 2.5740000, 2.2671000, 2.2671000, 2.4948000, 2.3562000, 2.3562000, 2.3562000, 2.4948000, 2.2671000, 2.2671000, 2.5740000]) p0.set_multiple_values(RBLEFT=[[-1.92187500000000e-01, 1.10959504859881e-01, -1.00000000000000e+00], [ 8.32667268468867e-17, 2.77555756156289e-17, -9.49500000000000e-01], [ 1.92187500000000e-01, -1.10959504859881e-01, -8.33000000000000e-01], [ 3.84375000000000e-01, -2.21919009719762e-01, -7.16500000000000e-01], [ 8.32667268468867e-17, 0.00000000000000e+00, -6.33000000000000e-01], [ 1.92187500000000e-01, -1.10959504859881e-01, -5.49500000000000e-01], [ 3.84375000000000e-01, -2.21919009719762e-01, -4.33000000000000e-01], [ 2.77555756156289e-17, 1.38777878078145e-17, -3.16500000000000e-01], [ 1.92187500000000e-01, -1.10959504859881e-01, -2.66000000000000e-01], [ 3.84375000000000e-01, -2.21919009719762e-01, -1.33000000000000e-01]], RBRIGHT=[[1.53750000000000e+00, -8.87676038879049e-01, 8.00000000000000e+00], [1.72968750000000e+00, -9.98635543738930e-01, 8.05050000000000e+00], [1.92187500000000e+00, -1.10959504859881e+00, 8.16700000000000e+00], [2.11406250000000e+00, -1.22055455345869e+00, 8.28350000000000e+00], [1.72968750000000e+00, -9.98635543738930e-01, 8.36700000000000e+00], [1.92187500000000e+00, -1.10959504859881e+00, 8.45050000000000e+00], [2.11406250000000e+00, -1.22055455345869e+00, 8.56700000000000e+00], [1.72968750000000e+00, -9.98635543738930e-01, 8.68350000000000e+00], [1.92187500000000e+00, -1.10959504859881e+00, 8.73400000000000e+00], [2.11406250000000e+00, -1.22055455345869e+00, 8.86700000000000e+00]], RBASIS=[[0.0, 0.0, 0.0], [0.1921875, -0.110959504859881, 0.0505000000000001], [0.384375, -0.221919009719762, 0.167], [0.5765625, -0.332878514579644, 0.2835], [0.1921875, -0.110959504859881, 0.367], [0.384375, -0.221919009719762, 0.4505], [0.5765625, -0.332878514579644, 0.567], [0.1921875, -0.110959504859881, 0.6835], [0.384375, -0.221919009719762, 0.734], [0.5765625, -0.332878514579644, 0.867], [0.1921875, -0.110959504859881, 1.0], [0.384375, -0.221919009719762, 1.0505], [0.5765625, -0.332878514579643, 1.167], [0.76875, -0.443838019439525, 1.2835], [0.384375, -0.221919009719762, 1.367], [0.5765625, -0.332878514579643, 1.4505], [0.76875, -0.443838019439525, 1.567], [0.384375, -0.221919009719762, 1.6835], [0.5765625, -0.332878514579643, 1.734], [0.76875, -0.443838019439525, 1.867], [0.384375, -0.221919009719762, 2.0], [0.5765625, -0.332878514579643, 2.0505], [0.76875, -0.443838019439525, 2.167], [0.9609375, -0.554797524299406, 2.2835], [0.5765625, -0.332878514579643, 2.367], [0.76875, -0.443838019439525, 2.4505], [0.9609375, -0.554797524299406, 2.567], [0.5765625, -0.332878514579643, 2.6835], [0.76875, -0.443838019439525, 2.734], [0.9609375, -0.554797524299406, 2.867], [0.5765625, -0.332878514579643, 3.0], [0.76875, -0.443838019439525, 3.0505], [0.9609375, -0.554797524299406, 3.167], [1.153125, -0.665757029159287, 3.2835], [0.76875, -0.443838019439525, 3.367], [0.9609375, -0.554797524299406, 3.4505], [1.153125, -0.665757029159287, 3.567], [0.76875, -0.443838019439525, 3.6835], [0.9609375, -0.554797524299406, 3.734], [1.153125, -0.665757029159287, 3.867], [0.76875, -0.443838019439525, 4.0], [0.9609375, -0.554797524299406, 4.0505], [1.153125, -0.665757029159287, 4.167], [1.3453125, -0.776716534019168, 4.2835], [0.9609375, -0.554797524299406, 4.367], [1.153125, -0.665757029159287, 4.4505], [1.3453125, -0.776716534019168, 4.567], [0.9609375, -0.554797524299406, 4.6835], [1.153125, -0.665757029159287, 4.734], [1.3453125, -0.776716534019168, 4.867], [0.9609375, -0.554797524299406, 5.0], [1.153125, -0.665757029159287, 5.0505], [1.3453125, -0.776716534019168, 5.167], [1.5375, -0.887676038879049, 5.2835], [1.153125, -0.665757029159287, 5.367], [1.3453125, -0.776716534019168, 5.4505], [1.5375, -0.887676038879049, 5.567], [1.153125, -0.665757029159287, 5.6835], [1.3453125, -0.776716534019168, 5.734], [1.5375, -0.887676038879049, 5.867], [1.153125, -0.665757029159287, 6.0], [1.3453125, -0.776716534019168, 6.0505], [1.5375, -0.887676038879049, 6.167], [1.7296875, -0.99863554373893, 6.2835], [1.3453125, -0.776716534019168, 6.367], [1.5375, -0.887676038879049, 6.4505], [1.7296875, -0.99863554373893, 6.567], [1.3453125, -0.776716534019168, 6.6835], [1.5375, -0.887676038879049, 6.734], [1.7296875, -0.99863554373893, 6.867], [1.3453125, -0.776716534019168, 7.0], [1.5375, -0.887676038879049, 7.0505], [1.7296875, -0.99863554373893, 7.167], [1.921875, -1.10959504859881, 7.2835], [1.5375, -0.887676038879049, 7.367], [1.7296875, -0.99863554373893, 7.4505], [1.921875, -1.10959504859881, 7.567], [1.5375, -0.887676038879049, 7.6835], [1.7296875, -0.99863554373893, 7.734], [1.921875, -1.10959504859881, 7.867]]) # check all values check_full_dict(p,p0) class Test_other(): def test_get_missing_keys(self): p = kkrparams() missing = p.get_missing_keys() assert set(missing)==set(['', 'BRAVAIS', 'LMAX', 'GMAX', 'RMAX', 'NAEZ', '', 'NSPIN', 'ALATBASIS']) missing = p.get_missing_keys(use_aiida=True) assert set(missing)==set(['LMAX', 'GMAX', 'RMAX', 'NSPIN']) p = kkrparams(params_type='voronoi', EMIN=-2, LMAX=3) missing = p.get_missing_keys() assert set(missing)==set(['', 'BRAVAIS', 'RCLUSTZ', 'NAEZ', '', 'NSPIN', 'ALATBASIS']) def test_set_value_None(self): p = kkrparams() p.set_value('EMIN', -1) assert p.values['EMIN'] == -1 p.set_value('EMIN',None) assert p.values['EMIN'] == -1 p.remove_value('EMIN') assert p.values['EMIN'] is None def test_set_potname_empty(self): p = kkrparams() p.set_multiple_values(RMAX=1, GMAX=1, NSPIN=1, RBASIS=[0,0,0], LMAX=2, RCLUSTZ=1.2, NAEZ=1, ZATOM=[0], BRAVAIS=[[1,0,0],[0,1,0],[0,0,1]], ALATBASIS=1, FILES=['','shapenew']) p.fill_keywords_to_inputfile() from masci_tools.io.common_functions import search_string txt = open('inputcard').readlines() itmp = search_string('FILES', txt) potname = txt[itmp+2].split()[0] shapename = txt[itmp+4].split()[0] assert 'potential' == potname assert 'shapenew' == shapename def test_get_dict(self): d0 = {'': None, 'ICST': None, '': None, 'N1SEMI': None, '': None, '': None, '': None, 'XINIPOL': None, 'EMAX': None, '': None, 'NLEFTHOS': None, '': [0.0], 'RCLUSTXY': None, 'NPAN_EQ': None, '': None, 'BRAVAIS': [[1, 0, 0], [0, 1, 0], [0, 0, 1]], 'INS': None, 'NAT_LDAU': None, '': None, 'ZPERIODL': None, 'TESTOPT': None, 'KEXCOR': None, '': None, 'TEMPR': None, 'EBOTSEMI': None, 'NATYP': None, 'RUNOPT': None, 'HFIELD': None, 'NPOL': None, 'RCLUSTZ': 1.2, 'ZPERIODR': None, 'N3SEMI': None, 'LMAX': 2, 'ITDBRY': None, '': None, '': None, 'STRMIX': None, 'CPAINFO': None, 'FCM': None, '': None, 'NPAN_LOG': None, 'CARTESIAN': None, 'FSEMICORE': None, 'LAMBDA_XC': None, 'GMAX': None, '': None, 'RMAX': None, 'NCHEB': None, 'EMIN': None, 'NAEZ': 1, '': None, 'KREADLDAU': None, '': [0, 0, 0], '': None, 'NPT2': None, 'NPT3': None, 'NPT1': None, 'N2SEMI': None, 'NPOLSEMI': None, '': None, 'FILES': ['', 'shapenew'], 'LDAU_PARA': None, 'NSPIN': 1, 'QBOUND': None, 'NRIGHTHO': None, 'KVREL': None, 'TKSEMI': None, '': None, 'NSTEPS': None, 'KSHAPE': None, '': None, 'LINIPOL': None, 'BZDIVIDE': None, 'INTERFACE': None, 'BRYMIX': None, 'EMUSEMI': None, 'ALATBASIS': 1.0, 'R_LOG': None, 'IMIX': None, 'VCONST': None, 'JIJRAD': None, 'JIJRADXY': None, 'JIJSITEI': None, 'JIJSITEJ': None} p = kkrparams() p.set_multiple_values(RMAX=1, GMAX=1, NSPIN=1, RBASIS=[0,0,0], LMAX=2, RCLUSTZ=1.2, NAEZ=1, ZATOM=[0], BRAVAIS=[[1,0,0],[0,1,0],[0,0,1]], ALATBASIS=1, FILES=['','shapenew']) assert set(d0.keys()) == set(p.get_dict().keys()) l0 = ['', 'KSHAPE', 'ZPERIODL', '', '', '', 'NAEZ', 'CARTESIAN', '', '', 'INTERFACE', 'BRAVAIS', 'ALATBASIS', 'ZPERIODR'] assert p.get_dict(group='lattice').keys() == l0 l0 = ['ZPERIODL', '', '', '', '', 'INTERFACE', 'ZPERIODR'] assert l0 == p.get_dict(group='lattice', subgroup='2D mode').keys() def test_get_KKRcalc_parameter_defaults(self): d = kkrparams.get_KKRcalc_parameter_defaults() from masci_tools.io.kkr_params import __kkr_default_params__ d0 = __kkr_default_params__ assert d[0]==d0 PK!񅈀ZZ-masci_tools/tests/test_kkrparser_functions.py# -*- coding: utf-8 -*- """ @author: ruess """ import pytest from masci_tools.io.parsers.kkrparser_functions import parse_kkr_outputfile, check_error_category class Test_kkr_parser_functions(): """ Tests for the kkr parser functions """ #some global definitions global dref, grouping_ref, outfile, outfile_0init, outfile_000, timing_file, potfile_out, nonco_out_file dref = {'nspin': 2, 'single_particle_energies': [0.3301642569173711, 1.5169676617833023, 38.200748406400834, 38.200748406400834, 1.5169676617833023, 0.3301642569173711], 'energy_contour_group': {'emin_unit': 'Rydberg', 'emin': -0.6, 'npol': 7, 'temperature_unit': 'Kelvin', 'n1': 3, 'n2': 32, 'n3': 3, 'number_of_energy_points': 45, 'temperature': 800.0}, 'energy': -69143.0041551653, 'warnings_group': {'number_of_warnings': 1, 'warnings_list': ['WARNING: HFIELD>0.0 found, set KHFIELD to 1']}, 'energy_unit': 'eV', 'charge_core_states_per_atom': [0.0, 0.0, 18.0, 18.0, 0.0, 0.0], 'ewald_sum_group': {'rsum_number_of_vectors': 425, 'gsum_cutoff_unit': '1/a_Bohr', 'rsum_number_of_shells': 74, 'gsum_cutoff': 11.98427, 'rsum_cutoff': 37.9646, 'gsum_number_of_shells': 1496, 'ewald_summation_mode': '3D', 'rsum_cutoff_unit': 'a_Bohr', 'gsum_number_of_vectors': 16167}, 'timings_group': {'main1a ': '22.6248', 'main0': '1.101', 'main2': '0.4791', 'main1c ': '46.1649', 'Time in Iteration': '72.2019', 'main1b ': '2.9331'}, 'core_states_group': {'energy_highest_lying_core_state_per_atom_unit': 'Rydberg', 'energy_highest_lying_core_state_per_atom': [None, None, None, None, -3.38073664131, -3.38073663703, -3.38073664131, -3.38073663703, None, None, None, None], 'number_of_core_states_per_atom': [0, 0, 0, 0, 5, 5, 5, 5, 0, 0, 0, 0], 'descr_highest_lying_core_state_per_atom': ['no core states', 'no core states', 'no core states', 'no core states', '3p', '3p', '3p', '3p', 'no core states', 'no core states', 'no core states', 'no core states']}, 'total_energy_Ry': -5081.91711436, 'direct_bravais_matrix_unit': 'alat', 'fermi_energy': 0.4930109676, 'convergence_group': {'rms': 0.23807, 'strmix': 0.01, 'calculation_converged': False, 'charge_neutrality': -0.275847, 'orbital_moment_per_atom_all_iterations': [[-0.0, -0.0, 0.0, 0.0, -0.0, -0.0], [-0.0, -0.0, -0.0, -0.0, -0.0, -0.0], [-0.0, -0.0, -0.0, -0.0, -0.0, -0.0], [-0.0, -0.0, -0.0, -0.0, -0.0, -0.0], [-0.0, -0.0, -0.0, -0.0, -0.0, -0.0], [-0.0, 0.0, -0.0, -0.0, 0.0, -0.0], [-0.0, 0.0, -0.0, -0.0, 0.0, -0.0], [-0.0, 0.0, -0.0, -0.0, 0.0, -0.0], [0.0, 0.0, -0.0, -0.0, 0.0, 0.0], [0.0, 0.0, -0.0, -0.0, 0.0, 0.0]], 'fermi_energy_all_iterations_units': 'Ry', 'dos_at_fermi_energy_all_iterations': [10.238607, 15.315281, 15.391192, 15.298192, 15.258272, 15.20493, 15.159147, 15.114337, 15.072376, 15.032559], 'rms_unit': 'unitless', 'charge_neutrality_all_iterations': [-4.899746, -0.590384, -0.298448, -0.371115, -0.329622, -0.324519, -0.309258, -0.298029, -0.286475, -0.275847], 'qbound': 0.0, 'rms_per_atom': [0.31221, 0.092203, 0.15861, 0.15861, 0.092203, 0.31221], 'rms_all_iterations': [2.3466, 0.2333, 0.23309, 0.23439, 0.23513, 0.23596, 0.23664, 0.23724, 0.23771, 0.23807], 'imix': 0, 'nsteps_exhausted': True, 'number_of_iterations_max': 10, 'total_spin_moment_all_iterations': [0.0, 0.0, -0.0, -0.0, -0.0, -0.0, -0.0, -0.0, -0.0, -0.0], 'idtbry': 40, 'charge_neutrality_unit': 'electrons', 'total_energy_Ry_all_iterations': [-5079.95190252, -5081.86670188, -5081.87281356, -5081.88207486, -5081.88933086, -5081.89617526, -5081.9022393, -5081.90772537, -5081.91266074, -5081.91711436], 'fcm': 20.0, 'number_of_iterations': 10, 'spin_moment_per_atom_all_iterations': [[0.0, 0.0, 0.0, 0.0, 0.0, 0.0], [0.0, 0.0, -0.0, -0.0, 0.0, 0.0], [0.0, 0.0, -0.0, -0.0, 0.0, 0.0], [0.0, 0.0, -0.0, -0.0, 0.0, 0.0], [0.0, 0.0, -0.0, -0.0, 0.0, 0.0], [0.0, 0.0, -0.0, -0.0, 0.0, 0.0], [0.0, 0.0, -0.0, -0.0, 0.0, 0.0], [0.0, 0.0, -0.0, -0.0, 0.0, 0.0], [0.0, 0.0, -0.0, -0.0, 0.0, 0.0], [0.0, 0.0, -0.0, -0.0, 0.0, 0.0]], 'fermi_energy_all_iterations': [0.459241, 0.4656657829, 0.468897589, 0.4729407141, 0.4765411904, 0.4800983619, 0.4834984885, 0.4867848704, 0.4899526366, 0.4930109676], 'brymix': 0.01}, 'total_energy_Ry_unit': 'Rydberg', 'use_newsosol': True, 'two_pi_over_alat_internal_unit': '1/a_Bohr', 'magnetism_group': {'spin_moment_unit': 'mu_Bohr', 'total_spin_moment_unit': 'mu_Bohr', 'spin_moment_per_atom': [0.0, 0.0, -0.0, -0.0, 0.0, 0.0], 'spin_moment_angles_per_atom_unit': 'degree', 'orbital_moment_per_atom': [0.0, 0.0, -0.0, -0.0, 0.0, 0.0], 'spin_moment_vector_per_atom': [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-0.0, -0.0, -0.0], [-0.0, -0.0, -0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]], 'spin_moment_angles_per_atom': [[0.0, 0.0], [0.0, 0.0], [0.0, 0.0], [0.0, 0.0], [0.0, 0.0], [0.0, 0.0]], 'total_spin_moment': -0.0, 'orbital_moment_unit': 'mu_Bohr', 'total_orbital_moment': 0.0}, 'charge_core_states_per_atom_unit': 'electron charge', 'reciprocal_bravais_matrix': [[1.0, -0.707107], [0.0, 1.414214]], 'two_pi_over_alat_internal': 1.15850818, 'fermi_energy_units': 'Ry', 'alat_internal_unit': 'a_Bohr', 'charge_valence_states_per_atom_unit': 'electron charge', 'parser_warnings': [], 'kmesh_group': {'kmesh_energypoint': [4, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 3, 3, 2, 1], 'number_different_kmeshes': 4, 'number_kpoints_per_kmesh': {'n_kx': [10, 7, 5, 3], 'n_ky': [10, 7, 5, 3], 'n_kz': [10, 7, 5, 3], 'number_of_kpts': [1000, 343, 125, 27]}}, 'direct_bravais_matrix': [[1.0, 0.0], [0.5, 0.707107]], 'symmetries_group': {'number_of_used_symmetries': 1, 'number_of_lattice_symmetries': 4, 'symmetry_description': {'E': {'has_inversion': 0, 'euler_angles': [0.0, 0.0, 0.0], 'is_unitary': 1}}}, 'alat_internal': 5.423514, 'timings_unit': 'seconds', 'total_charge_per_atom_unit': 'electron charge', 'code_info_group': {'code_version': 'v2.2-22-g4f8f5ff', 'calculation_serial_number': 'kkrjm_v2.2-22-g4f8f5ff_openmp_20171208103325', 'compile_options': 'openmp'}, 'single_particle_energies_unit': 'eV', 'dos_at_fermi_energy': 15.032559, 'charge_valence_states_per_atom': [0.004026, 0.229862, 7.628188999999999, 7.628188999999999, 0.229862, 0.004026], 'reciprocal_bravais_matrix_unit': '2*pi / alat', 'number_of_atoms_in_unit_cell': 6, 'total_charge_per_atom': [0.0, 0.0, 26.0, 26.0, 0.0, 0.0]} grouping_ref = ['energy_contour_group', 'warnings_group', 'ewald_sum_group', 'timings_group', 'core_states_group', 'convergence_group', 'magnetism_group', 'kmesh_group', 'symmetries_group', 'code_info_group'] path0 = './files/kkr/kkr_run_slab_soc_simple/' outfile = path0+'out_kkr' outfile_0init = path0+'output.0.txt' outfile_000 = path0+'output.000.txt' timing_file = path0+'out_timing.000.txt' potfile_out = path0+'out_potential' nonco_out_file = path0+'nonco_angle_out.dat' def test_complete_kkr_output(self): """ Parse complete output of kkr calculation """ out_dict = {} success, msg_list, out_dict = parse_kkr_outputfile(out_dict, outfile, outfile_0init, outfile_000, timing_file, potfile_out, nonco_out_file) out_dict['parser_warnings'] = msg_list assert success assert set(out_dict.keys()) == set(dref.keys()) assert out_dict == dref assert msg_list == [] groups = [i for i in out_dict.keys() if 'group' in i] assert set(groups) == set(grouping_ref) def test_mag_orbmom_kkr_output(self): """ Parse complete output of kkr calculation with orbital moments """ dref = {'nspin': 2, 'single_particle_energies': [0.2097247970611916, 1.2887334935546728, 37.826589199624905, 37.826589199624905, 1.2887334935546728, 0.2097247970611916], 'energy_contour_group': {'emin_unit': 'Rydberg', 'emin': -0.6, 'npol': 7, 'temperature_unit': 'Kelvin', 'n1': 3, 'n2': 32, 'n3': 3, 'number_of_energy_points': 45, 'temperature': 800.0}, 'energy': -69143.56589518131, 'warnings_group': {'number_of_warnings': 1, 'warnings_list': ['WARNING: HFIELD>0.0 found, set KHFIELD to 1']}, 'energy_unit': 'eV', 'charge_core_states_per_atom': [0.0, 0.0, 18.0, 18.0, 0.0, 0.0], 'ewald_sum_group': {'rsum_number_of_vectors': 425, 'gsum_cutoff_unit': '1/a_Bohr', 'rsum_number_of_shells': 74, 'gsum_cutoff': 11.98427, 'rsum_cutoff': 37.9646, 'gsum_number_of_shells': 1496, 'ewald_summation_mode': '3D', 'rsum_cutoff_unit': 'a_Bohr', 'gsum_number_of_vectors': 16167}, 'timings_group': {'main1a ': '22.7591', 'main0': '1.1051', 'main2': '0.4782', 'main1c ': '46.5031', 'Time in Iteration': '72.7002', 'main1b ': '2.9598'}, 'core_states_group': {'energy_highest_lying_core_state_per_atom_unit': 'Rydberg', 'energy_highest_lying_core_state_per_atom': [None, None, None, None, -3.3177936736, -3.43532196688, -3.3177936736, -3.43532196688, None, None, None, None], 'number_of_core_states_per_atom': [0, 0, 0, 0, 5, 5, 5, 5, 0, 0, 0, 0], 'descr_highest_lying_core_state_per_atom': ['no core states', 'no core states', 'no core states', 'no core states', '3p', '3p', '3p', '3p', 'no core states', 'no core states', 'no core states', 'no core states']}, 'total_energy_Ry': -5081.95840149, 'direct_bravais_matrix_unit': 'alat', 'fermi_energy': 0.4900727042, 'convergence_group': {'rms': 0.21679, 'strmix': 0.01, 'calculation_converged': False, 'charge_neutrality': -0.171726, 'orbital_moment_per_atom_all_iterations': [[-0.0, -0.0001, -0.0063, -0.0063, -0.0001, -0.0], [0.0, -0.0001, 0.0464, 0.0464, -0.0001, 0.0], [0.0, -0.0001, 0.052, 0.052, -0.0001, 0.0], [0.0, -0.0001, 0.053, 0.053, -0.0001, 0.0], [0.0, -0.0001, 0.0539, 0.0539, -0.0001, 0.0], [0.0, -0.0001, 0.0547, 0.0547, -0.0001, 0.0], [0.0, -0.0001, 0.0558, 0.0558, -0.0001, 0.0], [0.0, -0.0002, 0.0572, 0.0572, -0.0002, 0.0], [0.0, -0.0002, 0.0585, 0.0585, -0.0002, 0.0], [-0.0, -0.0002, 0.0599, 0.0599, -0.0002, -0.0]], 'fermi_energy_all_iterations_units': 'Ry', 'dos_at_fermi_energy_all_iterations': [10.778086, 13.756463, 13.070528, 12.371442, 11.652055, 10.987681, 10.402299, 9.890784, 9.437221, 9.013371], 'rms_unit': 'unitless', 'charge_neutrality_all_iterations': [-4.914607, -0.4306, -0.254987, -0.262482, -0.239525, -0.215776, -0.190357, -0.173403, -0.168785, -0.171726], 'qbound': 0.0, 'rms_per_atom': [0.26244, 0.052778, 0.17549, 0.17549, 0.052778, 0.26244], 'rms_all_iterations': [2.17, 0.22841, 0.22738, 0.22601, 0.22458, 0.22304, 0.22139, 0.21969, 0.21811, 0.21679], 'imix': 0, 'nsteps_exhausted': True, 'number_of_iterations_max': 10, 'total_spin_moment_all_iterations': [1.150471, 2.201148, 2.530913, 2.835644, 3.131747, 3.409436, 3.669548, 3.912214, 4.137758, 4.346569], 'idtbry': 40, 'charge_neutrality_unit': 'electrons', 'total_energy_Ry_all_iterations': [-5080.21763742, -5081.87827258, -5081.89042264, -5081.90349614, -5081.91552341, -5081.92632203, -5081.93573754, -5081.94396567, -5081.95138589, -5081.95840149], 'fcm': 20.0, 'number_of_iterations': 10, 'spin_moment_per_atom_all_iterations': [[0.0005, 0.0214, 0.5534, 0.5534, 0.0214, 0.0005], [0.0005, 0.0156, 1.0844, 1.0844, 0.0156, 0.0005], [0.0005, 0.0152, 1.2497, 1.2497, 0.0152, 0.0005], [0.0005, 0.0159, 1.4015, 1.4015, 0.0159, 0.0005], [0.0005, 0.0166, 1.5488, 1.5488, 0.0166, 0.0005], [0.0005, 0.0174, 1.6869, 1.6869, 0.0174, 0.0005], [0.0004, 0.0181, 1.8162, 1.8162, 0.0181, 0.0004], [0.0004, 0.0187, 1.937, 1.937, 0.0187, 0.0004], [0.0004, 0.0193, 2.0492, 2.0492, 0.0193, 0.0004], [0.0003, 0.02, 2.153, 2.153, 0.02, 0.0003]], 'fermi_energy_all_iterations': [0.459241, 0.4644579419, 0.4677093646, 0.4712454875, 0.4746715679, 0.4779445657, 0.4809944912, 0.4839164583, 0.4868973048, 0.4900727042], 'brymix': 0.01}, 'total_energy_Ry_unit': 'Rydberg', 'use_newsosol': True, 'two_pi_over_alat_internal_unit': '1/a_Bohr', 'magnetism_group': {'spin_moment_unit': 'mu_Bohr', 'total_spin_moment_unit': 'mu_Bohr', 'spin_moment_per_atom': [0.0003, 0.02, 2.153, 2.153, 0.02, 0.0003], 'spin_moment_angles_per_atom_unit': 'degree', 'orbital_moment_per_atom': [-0.0, -0.0002, 0.0599, 0.0599, -0.0002, -0.0], 'spin_moment_vector_per_atom': [[0.0, 0.0, 0.0003], [0.0, 0.0, 0.02], [0.0, 0.0, 2.153], [0.0, 0.0, 2.153], [0.0, 0.0, 0.02], [0.0, 0.0, 0.0003]], 'spin_moment_angles_per_atom': [[0.0, 0.0], [0.0, 0.0], [0.0, 0.0], [0.0, 0.0], [0.0, 0.0], [0.0, 0.0]], 'total_spin_moment': 4.346569, 'orbital_moment_unit': 'mu_Bohr', 'total_orbital_moment': 0.1194}, 'charge_core_states_per_atom_unit': 'electron charge', 'reciprocal_bravais_matrix': [[1.0, -0.707107], [0.0, 1.414214]], 'two_pi_over_alat_internal': 1.15850818, 'fermi_energy_units': 'Ry', 'alat_internal_unit': 'a_Bohr', 'charge_valence_states_per_atom_unit': 'electron charge', 'parser_warnings': [], 'kmesh_group': {'kmesh_energypoint': [4, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 3, 3, 2, 1], 'number_different_kmeshes': 4, 'number_kpoints_per_kmesh': {'n_kx': [10, 7, 5, 3], 'n_ky': [10, 7, 5, 3], 'n_kz': [10, 7, 5, 3], 'number_of_kpts': [1000, 343, 125, 27]}}, 'direct_bravais_matrix': [[1.0, 0.0], [0.5, 0.707107]], 'symmetries_group': {'number_of_used_symmetries': 1, 'number_of_lattice_symmetries': 4, 'symmetry_description': {'E': {'has_inversion': 0, 'euler_angles': [0.0, 0.0, 0.0], 'is_unitary': 1}}}, 'alat_internal': 5.423514, 'timings_unit': 'seconds', 'total_charge_per_atom_unit': 'electron charge', 'code_info_group': {'code_version': 'v2.2-22-g4f8f5ff', 'calculation_serial_number': 'kkrjm_v2.2-22-g4f8f5ff_openmp_20171208132839', 'compile_options': 'openmp'}, 'single_particle_energies_unit': 'eV', 'dos_at_fermi_energy': 9.013371, 'charge_valence_states_per_atom': [0.003503, 0.21339, 7.697244000000001, 7.697244000000001, 0.21339, 0.003503], 'reciprocal_bravais_matrix_unit': '2*pi / alat', 'number_of_atoms_in_unit_cell': 6, 'total_charge_per_atom': [0.0, 0.0, 26.0, 26.0, 0.0, 0.0]} path0 = './files/kkr/kkr_run_slab_soc_mag/' outfile = path0+'out_kkr' outfile_0init = path0+'output.0.txt' outfile_000 = path0+'output.000.txt' timing_file = path0+'out_timing.000.txt' potfile_out = path0+'out_potential' nonco_out_file = path0+'nonco_angle_out.dat' out_dict = {} success, msg_list, out_dict = parse_kkr_outputfile(out_dict, outfile, outfile_0init, outfile_000, timing_file, potfile_out, nonco_out_file) out_dict['parser_warnings'] = msg_list assert success assert set(out_dict.keys()) == set(dref.keys()) assert out_dict == dref assert msg_list == [] def test_nosoc_kkr_output(self): """ Parse complete output of kkr calculation nosoc, magnetic """ dref = {'nspin': 2, 'single_particle_energies': [0.3300528004408107, 1.5175235386980168, 38.20540868007191, 38.20540868007191, 1.5175235386980168, 0.3300528004408107], 'energy_contour_group': {'emin_unit': 'Rydberg', 'emin': -0.6, 'npol': 7, 'temperature_unit': 'Kelvin', 'n1': 3, 'n2': 32, 'n3': 3, 'number_of_energy_points': 45, 'temperature': 800.0}, 'energy': -69142.98679430102, 'warnings_group': {'number_of_warnings': 1, 'warnings_list': ['WARNING: HFIELD>0.0 found, set KHFIELD to 1']}, 'energy_unit': 'eV', 'charge_core_states_per_atom': [0.0, 0.0, 18.0, 18.0, 0.0, 0.0], 'ewald_sum_group': {'rsum_number_of_vectors': 425, 'gsum_cutoff_unit': '1/a_Bohr', 'rsum_number_of_shells': 74, 'gsum_cutoff': 11.98427, 'rsum_cutoff': 37.9646, 'gsum_number_of_shells': 1496, 'ewald_summation_mode': '3D', 'rsum_cutoff_unit': 'a_Bohr', 'gsum_number_of_vectors': 16167}, 'timings_group': {'main1a ': '4.7957', 'main0': '0.976', 'main2': '0.5074', 'main1c ': '10.57', 'Time in Iteration': '17.4351', 'main1b ': '1.562'}, 'core_states_group': {'energy_highest_lying_core_state_per_atom_unit': 'Rydberg', 'energy_highest_lying_core_state_per_atom': [None, None, None, None, -3.3808088817, -3.3808088774, -3.3808088817, -3.3808088774, None, None, None, None], 'number_of_core_states_per_atom': [0, 0, 0, 0, 5, 5, 5, 5, 0, 0, 0, 0], 'descr_highest_lying_core_state_per_atom': ['no core states', 'no core states', 'no core states', 'no core states', '3p', '3p', '3p', '3p', 'no core states', 'no core states', 'no core states', 'no core states']}, 'total_energy_Ry': -5081.91583836, 'direct_bravais_matrix_unit': 'alat', 'fermi_energy': 0.4928139832, 'convergence_group': {'rms': 0.23827, 'strmix': 0.01, 'calculation_converged': False, 'charge_neutrality': -0.275844, 'fermi_energy_all_iterations_units': 'Ry', 'dos_at_fermi_energy_all_iterations': [10.260433, 15.367202, 15.427578, 15.336628, 15.293781, 15.239316, 15.191993, 15.145917, 15.102739, 15.061817], 'rms_unit': 'unitless', 'charge_neutrality_all_iterations': [-4.90193, -0.576195, -0.303203, -0.369647, -0.330104, -0.324371, -0.309302, -0.298009, -0.286475, -0.275844], 'qbound': 0.0, 'rms_per_atom': [0.31264, 0.092533, 0.15846, 0.15846, 0.092533, 0.31264], 'rms_all_iterations': [2.3414, 0.23344, 0.23332, 0.2346, 0.23535, 0.23618, 0.23686, 0.23745, 0.23792, 0.23827], 'imix': 0, 'nsteps_exhausted': True, 'number_of_iterations_max': 10, 'total_spin_moment_all_iterations': [0.0, 0.0, -0.0, -0.0, -0.0, -0.0, -0.0, -0.0, -0.0, -0.0], 'idtbry': 40, 'charge_neutrality_unit': 'electrons', 'total_energy_Ry_all_iterations': [-5079.95660683, -5081.8656148, -5081.87192003, -5081.88104897, -5081.88827002, -5081.89505638, -5081.90107597, -5081.90651978, -5081.91141803, -5081.91583836], 'fcm': 20.0, 'number_of_iterations': 10, 'spin_moment_per_atom_all_iterations': [[0.0, 0.0, 0.0, 0.0, 0.0, 0.0], [0.0, 0.0, -0.0, -0.0, 0.0, 0.0], [0.0, 0.0, -0.0, -0.0, 0.0, 0.0], [0.0, 0.0, -0.0, -0.0, 0.0, 0.0], [0.0, 0.0, -0.0, -0.0, 0.0, 0.0], [0.0, 0.0, -0.0, -0.0, 0.0, 0.0], [0.0, 0.0, -0.0, -0.0, 0.0, 0.0], [0.0, 0.0, -0.0, -0.0, 0.0, 0.0], [0.0, 0.0, -0.0, -0.0, 0.0, 0.0], [0.0, 0.0, -0.0, -0.0, 0.0, 0.0]], 'fermi_energy_all_iterations': [0.459241, 0.4654901812, 0.4687657284, 0.472782771, 0.476380134, 0.4799276602, 0.4833209134, 0.4866002281, 0.4897616294, 0.4928139832], 'brymix': 0.01}, 'total_energy_Ry_unit': 'Rydberg', 'use_newsosol': False, 'two_pi_over_alat_internal_unit': '1/a_Bohr', 'magnetism_group': {'spin_moment_unit': 'mu_Bohr', 'total_spin_moment': -0.0, 'total_spin_moment_unit': 'mu_Bohr', 'spin_moment_per_atom': [0.0, 0.0, -0.0, -0.0, 0.0, 0.0]}, 'charge_core_states_per_atom_unit': 'electron charge', 'reciprocal_bravais_matrix': [[1.0, -0.707107], [0.0, 1.414214]], 'two_pi_over_alat_internal': 1.15850818, 'fermi_energy_units': 'Ry', 'alat_internal_unit': 'a_Bohr', 'charge_valence_states_per_atom_unit': 'electron charge', 'parser_warnings': [], 'kmesh_group': {'kmesh_energypoint': [4, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 3, 3, 2, 1, 4, 3, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 4, 3, 3, 2, 1], 'number_different_kmeshes': 4, 'number_kpoints_per_kmesh': {'n_kx': [10, 7, 5, 3], 'n_ky': [10, 7, 5, 3], 'n_kz': [10, 7, 5, 3], 'number_of_kpts': [310, 112, 45, 12]}}, 'direct_bravais_matrix': [[1.0, 0.0], [0.5, 0.707107]], 'symmetries_group': {'number_of_used_symmetries': 4, 'number_of_lattice_symmetries': 4, 'symmetry_description': {'C2z': {'has_inversion': 0, 'euler_angles': [180.0, 0.0, 0.0], 'is_unitary': 1}, 'IC2x': {'has_inversion': 1, 'euler_angles': [180.0, 180.0, 0.0], 'is_unitary': 1}, 'IC2y': {'has_inversion': 1, 'euler_angles': [0.0, 180.0, 0.0], 'is_unitary': 1}, 'E': {'has_inversion': 0, 'euler_angles': [0.0, 0.0, 0.0], 'is_unitary': 1}}}, 'alat_internal': 5.423514, 'timings_unit': 'seconds', 'total_charge_per_atom_unit': 'electron charge', 'code_info_group': {'code_version': 'v2.2-22-g4f8f5ff', 'calculation_serial_number': 'kkrjm_v2.2-22-g4f8f5ff_openmp_20171208160428', 'compile_options': 'openmp'}, 'single_particle_energies_unit': 'eV', 'dos_at_fermi_energy': 15.061817, 'charge_valence_states_per_atom': [0.004028, 0.229975, 7.628074000000002, 7.628074000000002, 0.229975, 0.004028], 'reciprocal_bravais_matrix_unit': '2*pi / alat', 'number_of_atoms_in_unit_cell': 6, 'total_charge_per_atom': [0.0, 0.0, 26.0, 26.0, 0.0, 0.0]} path0 = './files/kkr/kkr_run_slab_nosoc/' outfile = path0+'out_kkr' outfile_0init = path0+'output.0.txt' outfile_000 = path0+'output.000.txt' timing_file = path0+'out_timing.000.txt' potfile_out = path0+'out_potential' nonco_out_file = path0+'nonco_angle_out.dat' out_dict = {} success, msg_list, out_dict = parse_kkr_outputfile(out_dict, outfile, outfile_0init, outfile_000, timing_file, potfile_out, nonco_out_file) out_dict['parser_warnings'] = msg_list assert success assert set(out_dict.keys()) == set(dref.keys()) assert out_dict == dref assert msg_list == [] def test_missing_outfile(self): """ Parse kkr output where out_kkr is missing. Compares error messages """ out_dict = {} success, msg_list, out_dict = parse_kkr_outputfile(out_dict, 'wrong_name', outfile_0init, outfile_000, timing_file, potfile_out, nonco_out_file) out_dict['parser_warnings'] = msg_list assert not success assert set(msg_list) == set(['Error parsing output of KKR: Version Info', 'Error parsing output of KKR: rms-error', 'Error parsing output of KKR: charge neutrality', 'Error parsing output of KKR: total magnetic moment', 'Error parsing output of KKR: spin moment per atom', 'Error parsing output of KKR: orbital moment', 'Error parsing output of KKR: EF', 'Error parsing output of KKR: DOS@EF', 'Error parsing output of KKR: total energy', 'Error parsing output of KKR: search for warnings', 'Error parsing output of KKR: charges', 'Error parsing output of KKR: scfinfo']) def test_missing_outfile0init(self): """ Parse kkr output where output.0.txt is missing. Compares error messages """ out_dict = {} success, msg_list, out_dict = parse_kkr_outputfile(out_dict, outfile, 'wrong_name', outfile_000, timing_file, potfile_out, nonco_out_file) out_dict['parser_warnings'] = msg_list assert not success assert set(msg_list) == set(['Error parsing output of KKR: nspin/natom', 'Error parsing output of KKR: spin moment per atom', 'Error parsing output of KKR: orbital moment', 'Error parsing output of KKR: energy contour', 'Error parsing output of KKR: alat, 2*pi/alat', 'Error parsing output of KKR: scfinfo', 'Error parsing output of KKR: kmesh', 'Error parsing output of KKR: symmetries', 'Error parsing output of KKR: ewald summation for madelung poterntial', 'Error parsing output of KKR: lattice vectors (direct/reciprocal)']) def test_missing_outfile000(self): """ Parse kkr output where output.000.txt is missing. Compares error messages """ out_dict = {} success, msg_list, out_dict = parse_kkr_outputfile(out_dict, outfile, outfile_0init, 'wrong_name', timing_file, potfile_out, nonco_out_file) out_dict['parser_warnings'] = msg_list assert not success assert set(msg_list) == set(['Error parsing output of KKR: rms-error', 'Error parsing output of KKR: single particle energies', 'Error parsing output of KKR: charges', 'Error parsing output of KKR: scfinfo', 'Error parsing output of KKR: kmesh']) def test_missing_timingfile(self): """ Parse kkr output where out_timing.000.txt is missing. Compares error messages """ out_dict = {} success, msg_list, out_dict = parse_kkr_outputfile(out_dict, outfile, outfile_0init, outfile_000, 'wrong_name', potfile_out, nonco_out_file) out_dict['parser_warnings'] = msg_list assert not success assert msg_list == ['Error parsing output of KKR: timings'] def test_missing_potfile(self): """ Parse kkr output where out_potential is missing. Compares error messages """ out_dict = {} success, msg_list, out_dict = parse_kkr_outputfile(out_dict, outfile, outfile_0init, outfile_000, timing_file, 'wrong_name', nonco_out_file) out_dict['parser_warnings'] = msg_list assert not success assert msg_list == ['Error parsing output of KKR: core_states'] def test_missing_nonco_angles(self): """ Parse kkr output where out_potential is missing. Compares error messages """ path0 = './files/kkr/kkr_run_slab_soc_mag/' outfile = path0+'out_kkr' outfile_0init = path0+'output.0.txt' outfile_000 = path0+'output.000.txt' timing_file = path0+'out_timing.000.txt' potfile_out = path0+'out_potential' out_dict = {} success, msg_list, out_dict = parse_kkr_outputfile(out_dict, outfile, outfile_0init, outfile_000, timing_file, potfile_out, 'wrong_name') out_dict['parser_warnings'] = msg_list assert not success assert msg_list == ['Error parsing output of KKR: spin moment per atom'] def test_check_error_category(self): """ Check check_error_category function used in parser after parse_kkr_outputfile is used """ fname = 'nonco_angles_out.dat' err_cat, err_msg = (2, "Error! NONCO_ANGLES_OUT not found {}".format(fname)) assert not check_error_category(err_cat, err_msg, {'use_newsosol': False}) assert check_error_category(err_cat, err_msg, {'use_newsosol': True}) def test_parse_dosout(self): """ Parse output of dos calculation since ouput changes slightly (e.g. no ewald sum) """ path0 = './files/kkr/kkr_run_dos_output/' outfile = path0+'out_kkr' outfile_0init = path0+'output.0.txt' outfile_000 = path0+'output.000.txt' timing_file = path0+'out_timing.000.txt' potfile_out = path0+'out_potential' dref = {'nspin': 1, 'single_particle_energies': [489.0712275918133, 489.0712275918133, 489.0712275918133, 489.0712275918133], 'energy_contour_group': {'emin_unit': 'Rydberg', 'emin': -1.0, 'npol': 0, 'temperature_unit': 'Kelvin', 'n1': 0, 'n2': 21, 'n3': 0, 'number_of_energy_points': 21, 'temperature': 200.0}, 'energy': -390210.3784078399, 'warnings_group': {'number_of_warnings': 0, 'warnings_list': []}, 'energy_unit': 'eV', 'charge_core_states_per_atom': [], 'timings_group': {'main1c - serial part': '0.0054', 'main0': '0.136', 'main2': '0.2291', 'main1b - calctref13': '0.1511', 'main1c ': '0.7165', 'main1a - tbref': '0.9809', 'Time in Iteration': '5.9128', 'main1b ': '3.537', 'main1a ': '1.4302'}, 'core_states_group': {'energy_highest_lying_core_state_per_atom_unit': 'Rydberg', 'energy_highest_lying_core_state_per_atom': [-3.83243200276, -3.83243200276, -3.83243200276, -3.83243200276], 'number_of_core_states_per_atom': [8, 8, 8, 8], 'descr_highest_lying_core_state_per_atom': ['4p', '4p', '4p', '4p']}, 'total_energy_Ry': -28679.93406508, 'direct_bravais_matrix_unit': 'alat', 'fermi_energy': 1.05, 'convergence_group': {'strmix': 0.0, 'rms': 12.977, 'rms_unit': 'unitless', 'qbound': 0.0, 'calculation_converged': False, 'nsteps_exhausted': True, 'brymix': 0.01, 'charge_neutrality': -137.449522, 'number_of_iterations_max': 1, 'number_of_iterations': 1, 'rms_per_atom': [12.977, 12.977, 12.977, 12.977], 'fcm': 20.0, 'fermi_energy_all_iterations': [1.05], 'dos_at_fermi_energy_all_iterations': [3.672746], 'rms_all_iterations': [12.977], 'idtbry': 40, 'fermi_energy_all_iterations_units': 'Ry', 'charge_neutrality_unit': 'electrons', 'charge_neutrality_all_iterations': [-137.449522], 'total_energy_Ry_all_iterations': [-28679.93406508], 'imix': 0}, 'total_energy_Ry_unit': 'Rydberg', 'use_newsosol': False, 'two_pi_over_alat_internal_unit': '1/a_Bohr', 'charge_core_states_per_atom_unit': 'electron charge', 'reciprocal_bravais_matrix': [[1.0, 0.0, 0.0], [0.0, 1.0, 1.0], [0.0, 0.0, 0.0]], 'two_pi_over_alat_internal': 0.79844546, 'fermi_energy_units': 'Ry', 'alat_internal_unit': 'a_Bohr', 'charge_valence_states_per_atom_unit': 'electron charge', 'parser_warnings': [], 'kmesh_group': {'kmesh_energypoint': [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1], 'number_different_kmeshes': 1, 'number_kpoints_per_kmesh': {'n_kx': [10], 'n_ky': [10], 'n_kz': [10], 'number_of_kpts': [216]}}, 'direct_bravais_matrix': [[1.0, 0.0, 0.0], [0.0, 1.0, 1.0], [0.0, 0.0, 0.0]], 'symmetries_group': {'number_of_used_symmetries': 8, 'number_of_lattice_symmetries': 8, 'symmetry_description': {'E': {'has_inversion': 0, 'euler_angles': [0.0, 0.0, 0.0], 'is_unitary': 1}, 'C2z': {'has_inversion': 0, 'euler_angles': [180.0, 0.0, 0.0], 'is_unitary': 1}, 'C2x': {'has_inversion': 0, 'euler_angles': [180.0, 180.0, 0.0], 'is_unitary': 1}, 'C2y': {'has_inversion': 0, 'euler_angles': [0.0, 180.0, 0.0], 'is_unitary': 1}, 'IC2z': {'has_inversion': 1, 'euler_angles': [180.0, 0.0, 0.0], 'is_unitary': 1}, 'IC2x': {'has_inversion': 1, 'euler_angles': [180.0, 180.0, 0.0], 'is_unitary': 1}, 'IC2y': {'has_inversion': 1, 'euler_angles': [0.0, 180.0, 0.0], 'is_unitary': 1}, 'IE': {'has_inversion': 1, 'euler_angles': [0.0, 0.0, 0.0], 'is_unitary': 1}}}, 'alat_internal': 7.869273, 'timings_unit': 'seconds', 'total_charge_per_atom_unit': 'electron charge', 'code_info_group': {'code_version': 'v2.2-22-g4f8f5ff', 'calculation_serial_number': 'kkrjm_v2.2-22-g4f8f5ff_openmp-mac_20171214102522', 'compile_options': 'openmp-mac'}, 'single_particle_energies_unit': 'eV', 'dos_at_fermi_energy': 3.672746, 'reciprocal_bravais_matrix_unit': '2*pi / alat', 'number_of_atoms_in_unit_cell': 4, 'total_charge_per_atom': []} out_dict = {} success, msg_list, out_dict = parse_kkr_outputfile(out_dict, outfile, outfile_0init, outfile_000, timing_file, potfile_out, 'wrong_name') out_dict['parser_warnings'] = msg_list assert success assert msg_list == [] assert set(out_dict.keys()) == set(dref.keys()) assert out_dict == dref def test_parse_3Dsymmetries(self): """ Parse output of a dos calculation in 3D (used to fail due to symmetries reading) """ p = './files/kkr/parser_3Dsymmetries/' dref = {'nspin': 2, 'single_particle_energies': [49.62180968957991, 49.62180968957991, 49.62180968957991, 49.62180968957991], 'energy_contour_group': {'emin_unit': 'Rydberg', 'emin': -0.673499, 'npol': 0, 'temperature_unit': 'Kelvin', 'n1': 0, 'n2': 61, 'n3': 0, 'number_of_energy_points': 61, 'temperature': 400.0}, 'energy': -374811.44613886473, 'warnings_group': {'number_of_warnings': 0, 'warnings_list': []}, 'energy_unit': 'eV', 'charge_core_states_per_atom': [], 'timings_group': {'main1c - serial part': '0.0136', 'main0': '0.1273', 'main2': '0.1171', 'main1b - calctref13': '0.4801', 'main1c ': '0.0975', 'main1a - tbref': '0.5523', 'Time in Iteration': '61.063', 'main1b ': '60.1609', 'main1a ': '0.6874'}, 'core_states_group': {'energy_highest_lying_core_state_per_atom_unit': 'Rydberg', 'energy_highest_lying_core_state_per_atom': [-3.5445692, -3.5445692, -3.5445692, -3.5445692, -3.5445692, -3.5445692, -3.5445692, -3.5445692], 'number_of_core_states_per_atom': [8, 8, 8, 8, 8, 8, 8, 8], 'descr_highest_lying_core_state_per_atom': ['4p', '4p', '4p', '4p', '4p', '4p', '4p', '4p']}, 'total_energy_Ry': -27548.13340937, 'direct_bravais_matrix_unit': 'alat', 'fermi_energy': 0.153577, 'convergence_group': {'rms': 18.83, 'strmix': 0.0, 'calculation_converged': False, 'charge_neutrality': -147.800777, 'fermi_energy_all_iterations_units': 'Ry', 'dos_at_fermi_energy_all_iterations': [7.537613], 'rms_unit': 'unitless', 'charge_neutrality_all_iterations': [-147.800777], 'qbound': 0.0, 'rms_per_atom': [18.83, 18.83, 18.83, 18.83], 'rms_all_iterations': [18.83], 'imix': 0, 'nsteps_exhausted': True, 'number_of_iterations_max': 1, 'total_spin_moment_all_iterations': [0.0], 'idtbry': 40, 'charge_neutrality_unit': 'electrons', 'total_energy_Ry_all_iterations': [-27548.13340937], 'fcm': 20.0, 'number_of_iterations': 1, 'spin_moment_per_atom_all_iterations': [[0.0, 0.0, 0.0, 0.0]], 'fermi_energy_all_iterations': [0.153577], 'brymix': 0.01}, 'total_energy_Ry_unit': 'Rydberg', 'use_newsosol': False, 'two_pi_over_alat_internal_unit': '1/a_Bohr', 'magnetism_group': {'spin_moment_unit': 'mu_Bohr', 'total_spin_moment': 0.0, 'total_spin_moment_unit': 'mu_Bohr', 'spin_moment_per_atom': [0.0, 0.0, 0.0, 0.0]}, 'charge_core_states_per_atom_unit': 'electron charge', 'reciprocal_bravais_matrix': [[1.0, 0.0, 0.0], [0.0, 1.0, 1.0], [0.0, 0.0, 0.0]], 'two_pi_over_alat_internal': 0.79844546, 'fermi_energy_units': 'Ry', 'alat_internal_unit': 'a_Bohr', 'charge_valence_states_per_atom_unit': 'electron charge', 'kmesh_group': {'kmesh_energypoint': [1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1], 'number_different_kmeshes': 1, 'number_kpoints_per_kmesh': {'n_kx': [20], 'n_ky': [20], 'n_kz': [20], 'number_of_kpts': [1331]}}, 'direct_bravais_matrix': [[1.0, 0.0, 0.0], [0.0, 1.0, 1.0], [0.0, 0.0, 0.0]], 'symmetries_group': {'number_of_used_symmetries': 8, 'number_of_lattice_symmetries': 8, 'symmetry_description': {'E': {'has_inversion': 0, 'euler_angles': [0.0, 0.0, 0.0], 'is_unitary': 1}, 'C2z': {'has_inversion': 0, 'euler_angles': [180.0, 0.0, 0.0], 'is_unitary': 1}, 'C2x': {'has_inversion': 0, 'euler_angles': [180.0, 180.0, 0.0], 'is_unitary': 1}, 'C2y': {'has_inversion': 0, 'euler_angles': [0.0, 180.0, 0.0], 'is_unitary': 1}, 'IC2z': {'has_inversion': 1, 'euler_angles': [180.0, 0.0, 0.0], 'is_unitary': 1}, 'IC2x': {'has_inversion': 1, 'euler_angles': [180.0, 180.0, 0.0], 'is_unitary': 1}, 'IC2y': {'has_inversion': 1, 'euler_angles': [0.0, 180.0, 0.0], 'is_unitary': 1}, 'IE': {'has_inversion': 1, 'euler_angles': [0.0, 0.0, 0.0], 'is_unitary': 1}}}, 'alat_internal': 7.869273, 'timings_unit': 'seconds', 'total_charge_per_atom_unit': 'electron charge', 'code_info_group': {'code_version': 'v2.2-23-g4a095c6', 'calculation_serial_number': 'kkrjm_v2.2-23-g4a095c6_openmp-mac_20180105092029', 'compile_options': 'openmp-mac'}, 'single_particle_energies_unit': 'eV', 'dos_at_fermi_energy': 7.537613, 'reciprocal_bravais_matrix_unit': '2*pi / alat', 'number_of_atoms_in_unit_cell': 4, 'total_charge_per_atom': []} success, msg_list, out_dict = parse_kkr_outputfile({}, p+'out_kkr', p+'output.0.txt', p+'output.000.txt', p+'out_timing.000.txt', p+'out_potential', p+'nonco_angle_out.dat') assert success assert msg_list == [] assert set(out_dict.keys()) == set(dref.keys()) assert out_dict == dref def test_Nan_output(self): """ Parse output of a dos calculation in 3D (used to fail due to symmetries reading) """ p = './files/kkr/parser_3Dsymmetries/' success, msg_list, out_dict = parse_kkr_outputfile({}, p+'out_kkr', p+'output.0.txt', p+'output.000.txt', p+'out_timing.000.txt', p+'out_potential', p+'nonco_angle_out.dat', p+'output.2.txt') from numpy import isnan captured_nan = False for key, val in out_dict['convergence_group'].iteritems(): if key in ['charge_neutrality', 'rms']: if isnan(val): captured_nan = True elif key in ['charge_neutrality_all_iterations', 'dos_at_fermi_energy_all_iterations', 'fermi_energy_all_iterations', 'rms_all_iterations', 'total_energy_Ry_all_iterations', 'rms_per_atom']: for isub in val: if isnan(isub): captured_nan = True assert success assert not captured_nan PK!zd9b)K)K.masci_tools/tests/test_voroparser_functions.py# -*- coding: utf-8 -*- """ @author: ruess """ import pytest from masci_tools.io.parsers.voroparser_functions import parse_voronoi_output class Test_voronoi_parser_functions(): """ Tests for the voronoi parser functions """ #some global definitions global dref, grouping_ref, outfile, potfile, atominfo, radii, inputfile dref = {'volumes_group': {'volume_total': 3.00000186, 'volume_unit': 'alat^3', 'volume_atoms': [{'iatom': 1, 'v_atom': 0.50000031}, {'iatom': 2, 'v_atom': 0.50000031}, {'iatom': 3, 'v_atom': 0.50000031}, {'iatom': 4, 'v_atom': 0.50000031}, {'iatom': 5, 'v_atom': 0.50000031}, {'iatom': 6, 'v_atom': 0.50000031}]}, 'parser_version': 'some_version_number', 'emin_minus_efermi_Ry_units': 'Ry', 'emin_minus_efermi_Ry': -0.90924099999999997, 'emin': -0.5, 'emin_minus_efermi_units': 'eV', 'emin_minus_efermi': -12.370853917196168, 'alat_unit': 'a_Bohr', 'radii_atoms_group': [{'rout': 0.5590171328, 'iatom': 1, 'dist_nn': 0.8660255824, 'rout_over_dist_nn': 64.55, 'rmt0_over_rout': 77.46, 'rmt0': 0.4330127912}, {'rout': 0.5590171328, 'iatom': 2, 'dist_nn': 0.8660255824, 'rout_over_dist_nn': 64.55, 'rmt0_over_rout': 77.46, 'rmt0': 0.4330127912}, {'rout': 0.5590171328, 'iatom': 3, 'dist_nn': 0.8660247659, 'rout_over_dist_nn': 64.55, 'rmt0_over_rout': 77.46, 'rmt0': 0.4330127912}, {'rout': 0.5590171328, 'iatom': 4, 'dist_nn': 0.8660247659, 'rout_over_dist_nn': 64.55, 'rmt0_over_rout': 77.46, 'rmt0': 0.4330127912}, {'rout': 0.5590171328, 'iatom': 5, 'dist_nn': 0.8660255824, 'rout_over_dist_nn': 64.55, 'rmt0_over_rout': 77.46, 'rmt0': 0.4330127912}, {'rout': 0.5590171328, 'iatom': 6, 'dist_nn': 0.8660255824, 'rout_over_dist_nn': 64.55, 'rmt0_over_rout': 77.46, 'rmt0': 0.4330127912}, {'radii_units': 'alat'}], 'shapes': [1, 1, 1, 1, 1, 1], 'code_info_group': {'code_version': 'v1.0-6-gf0c2ac3', 'calculation_serial_number': 'voro_v1.0-6-gf0c2ac3_serial_20171207092915', 'compile_options': 'serial-O2 -r8 -traceback -i8-mkl -Wl,-stack_size,0x40000000,-stack_addr,0xf0000000'}, 'fpradius_atoms_unit': 'alat', 'alat': 5.423514, 'radial_meshpoints': [484.0, 484.0, 484.0, 484.0, 484.0, 484.0, 484.0, 484.0, 484.0, 484.0, 484.0, 484.0], 'parser_warnings': [], 'start_from_jellium_potentials': True, 'core_states_group': {'energy_highest_lying_core_state_per_atom_unit': 'Rydberg', 'energy_highest_lying_core_state_per_atom': [None, None, None, None, -3.3287908000000002, -3.3287908000000002, -3.3287908000000002, -3.3287908000000002, None, None, None, None], 'number_of_core_states_per_atom': [0, 0, 0, 0, 5, 5, 5, 5, 0, 0, 0, 0], 'descr_highest_lying_core_state_per_atom': ['no core states', 'no core states', 'no core states', 'no core states', '3p', '3p', '3p', '3p', 'no core states', 'no core states', 'no core states', 'no core states']}, 'emin_units': 'Ry', 'fpradius_atoms': [0.4696902, 0.4696902, 0.4696902, 0.4696902, 0.4696902, 0.4696902], 'cluster_info_group': {'cluster_info_atoms': [{'rmt_ref': 2.3166, 'refpot': 1, 'iatom': 1, 'tb_cluster_id': 1, 'sites': 27}, {'rmt_ref': 2.3166, 'refpot': 1, 'iatom': 2, 'tb_cluster_id': 1, 'sites': 27}, {'rmt_ref': 2.3166, 'refpot': 1, 'iatom': 3, 'tb_cluster_id': 1, 'sites': 27}, {'rmt_ref': 2.3166, 'refpot': 1, 'iatom': 4, 'tb_cluster_id': 1, 'sites': 27}, {'rmt_ref': 2.3166, 'refpot': 1, 'iatom': 5, 'tb_cluster_id': 1, 'sites': 27}, {'rmt_ref': 2.3166, 'refpot': 1, 'iatom': 6, 'tb_cluster_id': 1, 'sites': 27}, {'rmt_ref': 2.3166, 'refpot': 1, 'iatom': 7, 'tb_cluster_id': 1, 'sites': 27}, {'rmt_ref': 2.3166, 'refpot': 1, 'iatom': 8, 'tb_cluster_id': 1, 'sites': 27}], 'number_of_clusters': 1}} grouping_ref = ['volumes_group', 'radii_atoms_group', 'code_info_group', 'core_states_group', 'cluster_info_group'] path0 = '../tests/files/voronoi/' outfile = path0+'out_voronoi' potfile = path0+'output.pot' atominfo = path0+'atominfo.txt' radii = path0+'radii.dat' inputfile = path0+'inputcard' def test_complete_voro_output(self): """ Parse complete output of voronoi calculation and compare out_dict, grouping, warnings """ out_dict = {'parser_version': 'some_version_number'} success, msg_list, out_dict = parse_voronoi_output(out_dict, outfile, potfile, atominfo, radii, inputfile) out_dict['parser_warnings'] = msg_list assert success assert msg_list == [] assert out_dict == dref groups = [i for i in out_dict.keys() if 'group' in i] assert set(groups) == set(grouping_ref) def test_missing_outfile(self): """ Parse output where out_voronoi is missing and compare error messages/rest of out_dict """ out_dict = {'parser_version': 'some_version_number'} success, msg_list, out_dict = parse_voronoi_output(out_dict, '', potfile, atominfo, radii, inputfile) out_dict['parser_warnings'] = msg_list dref2 = {'parser_version': 'some_version_number', 'alat_unit': 'a_Bohr', 'alat': 5.423514, 'radial_meshpoints': [484.0, 484.0, 484.0, 484.0, 484.0, 484.0, 484.0, 484.0, 484.0, 484.0, 484.0, 484.0], 'parser_warnings': ['Error parsing output of voronoi: Version Info', "Error parsing output of voronoi: 'EMIN'", 'Error parsing output of voronoi: Cluster Info', 'Error parsing output of voronoi: Jellium startpot', 'Error parsing output of voronoi: SHAPE Info', 'Error parsing output of voronoi: Volume Info', 'Error parsing output of voronoi: radii.dat Info', 'Error parsing output of voronoi: full potential radius'], 'core_states_group': {'energy_highest_lying_core_state_per_atom_unit': 'Rydberg', 'energy_highest_lying_core_state_per_atom': [None, None, None, None, -3.3287908, -3.3287908, -3.3287908, -3.3287908, None, None, None, None], 'number_of_core_states_per_atom': [0, 0, 0, 0, 5, 5, 5, 5, 0, 0, 0, 0], 'descr_highest_lying_core_state_per_atom': ['no core states', 'no core states', 'no core states', 'no core states', '3p', '3p', '3p', '3p', 'no core states', 'no core states', 'no core states', 'no core states']}} assert not success assert msg_list == ['Error parsing output of voronoi: Version Info', "Error parsing output of voronoi: 'EMIN'", 'Error parsing output of voronoi: Cluster Info', 'Error parsing output of voronoi: Jellium startpot', 'Error parsing output of voronoi: SHAPE Info', 'Error parsing output of voronoi: Volume Info', 'Error parsing output of voronoi: radii.dat Info', 'Error parsing output of voronoi: full potential radius'] assert out_dict == dref2 def test_missing_atominfo(self): """ Parse output where atominfo.txt is missing and compare error messages/rest of out_dict """ out_dict = {'parser_version': 'some_version_number'} success, msg_list, out_dict = parse_voronoi_output(out_dict, outfile, potfile, 'wrong_name', radii, inputfile) out_dict['parser_warnings'] = msg_list dref2 = {'parser_version': 'some_version_number', 'emin_minus_efermi_Ry_units': 'Ry', 'emin_minus_efermi_Ry': -0.909241, 'emin': -0.5, 'emin_minus_efermi_units': 'eV', 'emin_minus_efermi': -12.370853917196168, 'alat_unit': 'a_Bohr', 'code_info_group': {'code_version': 'v1.0-6-gf0c2ac3', 'calculation_serial_number': 'voro_v1.0-6-gf0c2ac3_serial_20171207092915', 'compile_options': 'serial-O2 -r8 -traceback -i8-mkl -Wl,-stack_size,0x40000000,-stack_addr,0xf0000000'}, 'alat': 5.423514, 'radial_meshpoints': [484.0, 484.0, 484.0, 484.0, 484.0, 484.0, 484.0, 484.0, 484.0, 484.0, 484.0, 484.0], 'parser_warnings': ['Error parsing output of voronoi: SHAPE Info', 'Error parsing output of voronoi: Volume Info', 'Error parsing output of voronoi: radii.dat Info', 'Error parsing output of voronoi: full potential radius'], 'start_from_jellium_potentials': True, 'core_states_group': {'energy_highest_lying_core_state_per_atom_unit': 'Rydberg', 'energy_highest_lying_core_state_per_atom': [None, None, None, None, -3.3287908, -3.3287908, -3.3287908, -3.3287908, None, None, None, None], 'number_of_core_states_per_atom': [0, 0, 0, 0, 5, 5, 5, 5, 0, 0, 0, 0], 'descr_highest_lying_core_state_per_atom': ['no core states', 'no core states', 'no core states', 'no core states', '3p', '3p', '3p', '3p', 'no core states', 'no core states', 'no core states', 'no core states']}, 'emin_units': 'Ry', 'cluster_info_group': {'cluster_info_atoms': [{'rmt_ref': 2.3166, 'refpot': 1, 'iatom': 1, 'tb_cluster_id': 1, 'sites': 27}, {'rmt_ref': 2.3166, 'refpot': 1, 'iatom': 2, 'tb_cluster_id': 1, 'sites': 27}, {'rmt_ref': 2.3166, 'refpot': 1, 'iatom': 3, 'tb_cluster_id': 1, 'sites': 27}, {'rmt_ref': 2.3166, 'refpot': 1, 'iatom': 4, 'tb_cluster_id': 1, 'sites': 27}, {'rmt_ref': 2.3166, 'refpot': 1, 'iatom': 5, 'tb_cluster_id': 1, 'sites': 27}, {'rmt_ref': 2.3166, 'refpot': 1, 'iatom': 6, 'tb_cluster_id': 1, 'sites': 27}, {'rmt_ref': 2.3166, 'refpot': 1, 'iatom': 7, 'tb_cluster_id': 1, 'sites': 27}, {'rmt_ref': 2.3166, 'refpot': 1, 'iatom': 8, 'tb_cluster_id': 1, 'sites': 27}], 'number_of_clusters': 1}} assert not success assert set(msg_list) == set(['Error parsing output of voronoi: SHAPE Info', 'Error parsing output of voronoi: Volume Info', 'Error parsing output of voronoi: radii.dat Info', 'Error parsing output of voronoi: full potential radius']) assert out_dict == dref2 return out_dict def test_missing_inputfile(self): """ Parse output where inputcard is missing and compare error messages/rest of out_dict """ out_dict = {'parser_version': 'some_version_number'} success, msg_list, out_dict = parse_voronoi_output(out_dict, outfile, potfile, atominfo, radii, 'wrong_name') out_dict['parser_warnings'] = msg_list dref2 = {'volumes_group': {'volume_total': 3.00000186, 'volume_unit': 'alat^3', 'volume_atoms': [{'iatom': 1, 'v_atom': 0.50000031}, {'iatom': 2, 'v_atom': 0.50000031}, {'iatom': 3, 'v_atom': 0.50000031}, {'iatom': 4, 'v_atom': 0.50000031}, {'iatom': 5, 'v_atom': 0.50000031}, {'iatom': 6, 'v_atom': 0.50000031}]}, 'parser_version': 'some_version_number', 'emin_minus_efermi_Ry_units': 'Ry', 'emin_minus_efermi_Ry': -0.909241, 'emin': -0.5, 'emin_minus_efermi_units': 'eV', 'emin_minus_efermi': -12.370853917196168, 'radii_atoms_group': [{'rout': 0.5590171328, 'iatom': 1, 'dist_nn': 0.8660255824, 'rout_over_dist_nn': 64.55, 'rmt0_over_rout': 77.46, 'rmt0': 0.4330127912}, {'rout': 0.5590171328, 'iatom': 2, 'dist_nn': 0.8660255824, 'rout_over_dist_nn': 64.55, 'rmt0_over_rout': 77.46, 'rmt0': 0.4330127912}, {'rout': 0.5590171328, 'iatom': 3, 'dist_nn': 0.8660247659, 'rout_over_dist_nn': 64.55, 'rmt0_over_rout': 77.46, 'rmt0': 0.4330127912}, {'rout': 0.5590171328, 'iatom': 4, 'dist_nn': 0.8660247659, 'rout_over_dist_nn': 64.55, 'rmt0_over_rout': 77.46, 'rmt0': 0.4330127912}, {'rout': 0.5590171328, 'iatom': 5, 'dist_nn': 0.8660255824, 'rout_over_dist_nn': 64.55, 'rmt0_over_rout': 77.46, 'rmt0': 0.4330127912}, {'rout': 0.5590171328, 'iatom': 6, 'dist_nn': 0.8660255824, 'rout_over_dist_nn': 64.55, 'rmt0_over_rout': 77.46, 'rmt0': 0.4330127912}, {'radii_units': 'alat'}], 'shapes': [1, 1, 1, 1, 1, 1], 'code_info_group': {'code_version': 'v1.0-6-gf0c2ac3', 'calculation_serial_number': 'voro_v1.0-6-gf0c2ac3_serial_20171207092915', 'compile_options': 'serial-O2 -r8 -traceback -i8-mkl -Wl,-stack_size,0x40000000,-stack_addr,0xf0000000'}, 'fpradius_atoms_unit': 'alat', 'radial_meshpoints': [484.0, 484.0, 484.0, 484.0, 484.0, 484.0, 484.0, 484.0, 484.0, 484.0, 484.0, 484.0], 'parser_warnings': ['Error parsing output of voronoi: alat'], 'start_from_jellium_potentials': True, 'core_states_group': {'energy_highest_lying_core_state_per_atom_unit': 'Rydberg', 'energy_highest_lying_core_state_per_atom': [None, None, None, None, -3.3287908, -3.3287908, -3.3287908, -3.3287908, None, None, None, None], 'number_of_core_states_per_atom': [0, 0, 0, 0, 5, 5, 5, 5, 0, 0, 0, 0], 'descr_highest_lying_core_state_per_atom': ['no core states', 'no core states', 'no core states', 'no core states', '3p', '3p', '3p', '3p', 'no core states', 'no core states', 'no core states', 'no core states']}, 'emin_units': 'Ry', 'fpradius_atoms': [0.4696902, 0.4696902, 0.4696902, 0.4696902, 0.4696902, 0.4696902], 'cluster_info_group': {'cluster_info_atoms': [{'rmt_ref': 2.3166, 'refpot': 1, 'iatom': 1, 'tb_cluster_id': 1, 'sites': 27}, {'rmt_ref': 2.3166, 'refpot': 1, 'iatom': 2, 'tb_cluster_id': 1, 'sites': 27}, {'rmt_ref': 2.3166, 'refpot': 1, 'iatom': 3, 'tb_cluster_id': 1, 'sites': 27}, {'rmt_ref': 2.3166, 'refpot': 1, 'iatom': 4, 'tb_cluster_id': 1, 'sites': 27}, {'rmt_ref': 2.3166, 'refpot': 1, 'iatom': 5, 'tb_cluster_id': 1, 'sites': 27}, {'rmt_ref': 2.3166, 'refpot': 1, 'iatom': 6, 'tb_cluster_id': 1, 'sites': 27}, {'rmt_ref': 2.3166, 'refpot': 1, 'iatom': 7, 'tb_cluster_id': 1, 'sites': 27}, {'rmt_ref': 2.3166, 'refpot': 1, 'iatom': 8, 'tb_cluster_id': 1, 'sites': 27}], 'number_of_clusters': 1}} assert not success assert msg_list == ['Error parsing output of voronoi: alat'] assert out_dict == dref2 return out_dict def test_missing_potfile(self): """ Parse output where output.pot is missing and compare error messages/rest of out_dict """ out_dict = {'parser_version': 'some_version_number'} success, msg_list, out_dict = parse_voronoi_output(out_dict, outfile, 'wrong_name', atominfo, radii, inputfile) out_dict['parser_warnings'] = msg_list dref2 = {'volumes_group': {'volume_total': 3.00000186, 'volume_unit': 'alat^3', 'volume_atoms': [{'iatom': 1, 'v_atom': 0.50000031}, {'iatom': 2, 'v_atom': 0.50000031}, {'iatom': 3, 'v_atom': 0.50000031}, {'iatom': 4, 'v_atom': 0.50000031}, {'iatom': 5, 'v_atom': 0.50000031}, {'iatom': 6, 'v_atom': 0.50000031}]}, 'parser_version': 'some_version_number', 'fpradius_atoms': [0.4696902, 0.4696902, 0.4696902, 0.4696902, 0.4696902, 0.4696902], 'alat_unit': 'a_Bohr', 'shapes': [1, 1, 1, 1, 1, 1], 'code_info_group': {'code_version': 'v1.0-6-gf0c2ac3', 'calculation_serial_number': 'voro_v1.0-6-gf0c2ac3_serial_20171207092915', 'compile_options': 'serial-O2 -r8 -traceback -i8-mkl -Wl,-stack_size,0x40000000,-stack_addr,0xf0000000'}, 'fpradius_atoms_unit': 'alat', 'alat': 5.423514, 'parser_warnings': ["Error parsing output of voronoi: 'EMIN'", 'Error parsing output of voronoi: core_states', 'Error parsing output of voronoi: radial meshpoints'], 'start_from_jellium_potentials': True, 'radii_atoms_group': [{'rout': 0.5590171328, 'iatom': 1, 'dist_nn': 0.8660255824, 'rout_over_dist_nn': 64.55, 'rmt0_over_rout': 77.46, 'rmt0': 0.4330127912}, {'rout': 0.5590171328, 'iatom': 2, 'dist_nn': 0.8660255824, 'rout_over_dist_nn': 64.55, 'rmt0_over_rout': 77.46, 'rmt0': 0.4330127912}, {'rout': 0.5590171328, 'iatom': 3, 'dist_nn': 0.8660247659, 'rout_over_dist_nn': 64.55, 'rmt0_over_rout': 77.46, 'rmt0': 0.4330127912}, {'rout': 0.5590171328, 'iatom': 4, 'dist_nn': 0.8660247659, 'rout_over_dist_nn': 64.55, 'rmt0_over_rout': 77.46, 'rmt0': 0.4330127912}, {'rout': 0.5590171328, 'iatom': 5, 'dist_nn': 0.8660255824, 'rout_over_dist_nn': 64.55, 'rmt0_over_rout': 77.46, 'rmt0': 0.4330127912}, {'rout': 0.5590171328, 'iatom': 6, 'dist_nn': 0.8660255824, 'rout_over_dist_nn': 64.55, 'rmt0_over_rout': 77.46, 'rmt0': 0.4330127912}, {'radii_units': 'alat'}], 'cluster_info_group': {'cluster_info_atoms': [{'rmt_ref': 2.3166, 'refpot': 1, 'iatom': 1, 'tb_cluster_id': 1, 'sites': 27}, {'rmt_ref': 2.3166, 'refpot': 1, 'iatom': 2, 'tb_cluster_id': 1, 'sites': 27}, {'rmt_ref': 2.3166, 'refpot': 1, 'iatom': 3, 'tb_cluster_id': 1, 'sites': 27}, {'rmt_ref': 2.3166, 'refpot': 1, 'iatom': 4, 'tb_cluster_id': 1, 'sites': 27}, {'rmt_ref': 2.3166, 'refpot': 1, 'iatom': 5, 'tb_cluster_id': 1, 'sites': 27}, {'rmt_ref': 2.3166, 'refpot': 1, 'iatom': 6, 'tb_cluster_id': 1, 'sites': 27}, {'rmt_ref': 2.3166, 'refpot': 1, 'iatom': 7, 'tb_cluster_id': 1, 'sites': 27}, {'rmt_ref': 2.3166, 'refpot': 1, 'iatom': 8, 'tb_cluster_id': 1, 'sites': 27}], 'number_of_clusters': 1}} assert not success assert msg_list == ["Error parsing output of voronoi: 'EMIN'", 'Error parsing output of voronoi: core_states', 'Error parsing output of voronoi: radial meshpoints'] assert out_dict == dref2 return out_dict def test_missing_radii(self): """ Parse output where radii.dat is missing and compare error messages/rest of out_dict """ out_dict = {'parser_version': 'some_version_number'} success, msg_list, out_dict = parse_voronoi_output(out_dict, outfile, potfile, atominfo, 'wrong_name', inputfile) out_dict['parser_warnings'] = msg_list dref2 = {'volumes_group': {'volume_total': 3.00000186, 'volume_unit': 'alat^3', 'volume_atoms': [{'iatom': 1, 'v_atom': 0.50000031}, {'iatom': 2, 'v_atom': 0.50000031}, {'iatom': 3, 'v_atom': 0.50000031}, {'iatom': 4, 'v_atom': 0.50000031}, {'iatom': 5, 'v_atom': 0.50000031}, {'iatom': 6, 'v_atom': 0.50000031}]}, 'parser_version': 'some_version_number', 'emin_minus_efermi_Ry_units': 'Ry', 'emin_minus_efermi_Ry': -0.909241, 'emin': -0.5, 'emin_minus_efermi_units': 'eV', 'emin_minus_efermi': -12.370853917196168, 'alat_unit': 'a_Bohr', 'shapes': [1, 1, 1, 1, 1, 1], 'code_info_group': {'code_version': 'v1.0-6-gf0c2ac3', 'calculation_serial_number': 'voro_v1.0-6-gf0c2ac3_serial_20171207092915', 'compile_options': 'serial-O2 -r8 -traceback -i8-mkl -Wl,-stack_size,0x40000000,-stack_addr,0xf0000000'}, 'fpradius_atoms_unit': 'alat', 'alat': 5.423514, 'radial_meshpoints': [484.0, 484.0, 484.0, 484.0, 484.0, 484.0, 484.0, 484.0, 484.0, 484.0, 484.0, 484.0], 'parser_warnings': ['Error parsing output of voronoi: radii.dat Info'], 'start_from_jellium_potentials': True, 'core_states_group': {'energy_highest_lying_core_state_per_atom_unit': 'Rydberg', 'energy_highest_lying_core_state_per_atom': [None, None, None, None, -3.3287908, -3.3287908, -3.3287908, -3.3287908, None, None, None, None], 'number_of_core_states_per_atom': [0, 0, 0, 0, 5, 5, 5, 5, 0, 0, 0, 0], 'descr_highest_lying_core_state_per_atom': ['no core states', 'no core states', 'no core states', 'no core states', '3p', '3p', '3p', '3p', 'no core states', 'no core states', 'no core states', 'no core states']}, 'emin_units': 'Ry', 'fpradius_atoms': [0.4696902, 0.4696902, 0.4696902, 0.4696902, 0.4696902, 0.4696902], 'cluster_info_group': {'cluster_info_atoms': [{'rmt_ref': 2.3166, 'refpot': 1, 'iatom': 1, 'tb_cluster_id': 1, 'sites': 27}, {'rmt_ref': 2.3166, 'refpot': 1, 'iatom': 2, 'tb_cluster_id': 1, 'sites': 27}, {'rmt_ref': 2.3166, 'refpot': 1, 'iatom': 3, 'tb_cluster_id': 1, 'sites': 27}, {'rmt_ref': 2.3166, 'refpot': 1, 'iatom': 4, 'tb_cluster_id': 1, 'sites': 27}, {'rmt_ref': 2.3166, 'refpot': 1, 'iatom': 5, 'tb_cluster_id': 1, 'sites': 27}, {'rmt_ref': 2.3166, 'refpot': 1, 'iatom': 6, 'tb_cluster_id': 1, 'sites': 27}, {'rmt_ref': 2.3166, 'refpot': 1, 'iatom': 7, 'tb_cluster_id': 1, 'sites': 27}, {'rmt_ref': 2.3166, 'refpot': 1, 'iatom': 8, 'tb_cluster_id': 1, 'sites': 27}], 'number_of_clusters': 1}} assert not success assert msg_list == ['Error parsing output of voronoi: radii.dat Info'] assert 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It provides similar functionality to Laprint, but % with an emphasis on making it more WYSIWYG, and respecting the handle % options for any given text, such as fontsize, fontweight, fontangle, % etc. % % .tex file entries can be overridden by placing a string in the % 'UserData' field of the text handle, prefixed by 'matlabfrag:'. % % For use in pdflatex, I recommend the pstool package. % % INPUTS % FileName (Required) - A string containting the name of the output files. % OPTIONS (Optional) - additional options are added in 'key' and 'value' % pairs % Key | Value % ---------------------------------------------------------------------- % 'handle' | Figure to create the .eps and .tex files from. % | default is gcf (current figure handle) % 'epspad' | [Left,Bottom,Right,Top] - Pad the eps figure by % | the number of points in the input vector. Default % | is [0,0,0,0]. % 'renderer' | ['painters','opengl','zbuffer'] - The renderer used % | to generate the figure. The default is 'painters'. % | If you have manually specified the renderer, % | matlabfrag will use this value. % 'dpi' | DPI to print the images at. Default is 300 for OpenGL % | or Z-Buffer images, and 3200 for painters images. % % EXAMPLE % plot(1:10,rand(1,10)); % set(gca,'FontSize',8); % title('badness $\phi$','interpreter','latex','fontweight','bold'); % xlabel('1 to 10','userdata','matlabfrag:\macro'); % ylabel('random','fontsize',14); % matlabfrag('RandPlot','epspad',[5,0,0,0]); % % v0.6.16 04-Apr-2010 % % Please report bugs to zebb.prime+matlabfrag@gmail.com % % Available on the Matlab File Exchange function matlabfrag(FileName,varargin) % Matlab version check v = version; v = regexp(v,'(\d+)\.(\d+)\.\d+\.\d+','tokens'); v = str2double(v{1}); if v(1) < 7 error('matlabfrag:oldMatlab','Matlabfrag requires Matlab r2007a or newer to run'); elseif v(1) == 7 if v(2) < 4 error('matlabfrag:oldMatlab','Matlabfrag requires Matlab r2007a or newer to run'); end end % Version information is taken from the above help information HelpText = help('matlabfrag'); LatestVersion = regexp(HelpText,'(v[\d\.]+\w*?) ([\d]+\-[\w]+\-[\d]+)','tokens'); LatestVersion = LatestVersion{1}; Version = LatestVersion{1}; VersionDate = LatestVersion{2}; TEXHDR = sprintf('%% Generated using matlabfrag\n%% Version: %s\n%% Version Date: %s\n%% Author: Zebb Prime',... Version,VersionDate); % Global macros REPLACEMENT_FORMAT = '%03d'; USERDATA_PREFIX = 'matlabfrag:'; NEGXTICK_COMMAND = 'matlabfragNegXTick'; ACTION_FUNC_NAME = @(x) sprintf('f%i',x); ACTION_DESC_NAME = @(x) sprintf('d%i',x); % Debug macro levels KEEP_TEMPFILE = 1; SHOW_OPTIONS = 1; PAUSE_BEFORE_PRINT = 2; PAUSE_AFTER_PRINT = 2; STEP_THROUGH_ACTIONS = 3; p = inputParser; p.FunctionName = 'matlabfrag'; p.addRequired('FileName', @(x) ischar(x) ); p.addParamValue('handle', gcf, @(x) ishandle(x) && strcmpi(get(x,'Type'),'figure') ); p.addParamValue('epspad', [0,0,0,0], @(x) isnumeric(x) && (all(size(x) == [1 4])) ); p.addParamValue('renderer', 'painters', ... @(x) any( strcmpi(x,{'painters','opengl','zbuffer'}) ) ); p.addParamValue('dpi', 300, @(x) isnumeric(x) ); p.addParamValue('debuglvl',0, @(x) isnumeric(x) && x>=0); p.parse(FileName,varargin{:}); if p.Results.debuglvl >= SHOW_OPTIONS fprintf(1,'OPTION: FileName = %s\n',p.Results.FileName); fprintf(1,'OPTION: handle = %f\n',p.Results.handle); fprintf(1,'OPTION: epspad = [%i %i %i %i]\n',p.Results.epspad); fprintf(1,'OPTION: renderer = %s\n',p.Results.renderer); fprintf(1,'OPTION: dpi = %i\n',p.Results.dpi); fprintf(1,'OPTION: debuglvl = %i\n',p.Results.debuglvl); fprintf(1,'OPTION: Parameters using their defaults:'); fprintf(1,' %s',p.UsingDefaults{:}); fprintf(1,'\n'); end if FigureHasNoText(p) return; end % Create Action and UndoAction structures, and initialise the length field % to 0. Actions.length = 0; UndoActions.length = 0; StringCounter = 0; % PsfragCmds are currently in the order: % {LatexString, ReplacementString, Alignment, TextSize, Colour, % FontAngle (1-italic,0-normal), FontWeight (1-bold,0-normal), % FixedWidth (1-true,0-false), LabelType } PsfragCmds = {}; % Before doing anthing to the figure, make sure it is fully drawn drawnow; % Set up the page size to be printed Units = get(p.Results.handle,'Units'); set(p.Results.handle,'Units','centimeters'); Pos = get(p.Results.handle,'Position'); set(p.Results.handle,'Units',Units); SetUnsetProperties('PaperUnits to cm, PaperPos to Pos',p.Results.handle,... 'PaperUnits','centimeters','PaperPosition',Pos); % Process the picture ProcessFigure(p.Results.handle); % Apply the actions resulting from the processing if p.Results.debuglvl >= STEP_THROUGH_ACTIONS disp('STEPPING: Starting to apply actions'); for ii=1:Actions.length fprintf(1,'STEPPING: Press space to apply: %s\n',Actions.( ACTION_DESC_NAME(ii) )); pause; Actions.( ACTION_FUNC_NAME(ii) )(); end disp('STEPPING: Finished applying actions'); else for ii=1:Actions.length Actions.( ACTION_FUNC_NAME(ii) )(); end end if p.Results.debuglvl >= PAUSE_BEFORE_PRINT disp('PAUSING: Paused before printing'); pause; end % Test to see if the directory (if specified) exists [pathstr,namestr] = fileparts(FileName); if ~isempty(pathstr) if ~exist(['./',pathstr],'dir') mkdir(pathstr); end % Tidy up the FileName FileName = [pathstr,filesep,namestr]; else FileName = namestr; end dpiswitch = ['-r',num2str( round( p.Results.dpi ) )]; % Unless over-ridden, check to see if 'renderermode' is 'manual' renderer = lower( p.Results.renderer ); if any( strcmpi(p.UsingDefaults,'renderer') ) if strcmpi(get(p.Results.handle,'renderermode'),'manual') renderer = lower( get(p.Results.handle,'renderer') ); if p.Results.debuglvl >= SHOW_OPTIONS fprintf(1,['OPTION: Renderer being overridden by manual renderermode.\n',... ' It is now %s.\n'],renderer); end end end if strcmpi(renderer,'painters') % If using default dpi if any( strcmpi(p.UsingDefaults,'dpi') ) current_dpi = 3200; else current_dpi = p.Results.dpi; end % Test to see whether the DPI is too high or not. temp_units = get(p.Results.handle,'units'); set(p.Results.handle,'units','inches'); temp_pos = get(p.Results.handle,'position'); set(p.Results.handle,'units',temp_units); if temp_pos(3) * current_dpi > 32000 old_dpi = current_dpi; current_dpi = 100*floor((30000 / temp_pos(3))/100); warning('matlabfrag:ImageTooWide',... ['Figure width is too large for %i DPI. Reducing\n',... 'it to %i DPI.'],old_dpi,current_dpi); end if temp_pos(4) * current_dpi > 32000 old_dpi = current_dpi; current_dpi = 100*floor((30000 / temp_pos(4))/100); warning('matlabfrag:defaultDPI:ImageTooHigh',... ['Figure height is too large for %i DPI. Reducing\n',... 'it to %i DPI.'],old_dpi,current_dpi); end dpiswitch = sprintf('-r%i',current_dpi); clear temp_units temp_pos current_dpi old_dpi % Export the image to an eps file drawnow; print(p.Results.handle,'-depsc2','-loose',dpiswitch,'-painters',FileName); FileWait( [FileName,'.eps'] ); else % If using the opengl or zbuffer renderer EpsCombine(p.Results.handle,renderer,FileName,dpiswitch,... p.Results.debuglvl>=KEEP_TEMPFILE) end if p.Results.debuglvl >= PAUSE_AFTER_PRINT disp('PAUSING: Paused after printing'); pause; end % Pad the eps if requested if any( p.Results.epspad ) fh = fopen([FileName,'.eps'],'r'); epsfile = fread(fh,inf,'uint8=>char').'; fclose(fh); bb = regexpi(epsfile,'\%\%BoundingBox:\s+(-*\d+)\s+(-*\d+)\s+(-*\d+)\s+(-*\d+)','tokens'); bb = str2double(bb{1}); epsfile = regexprep(epsfile,sprintf('%i(\\s+)%i(\\s+)%i(\\s+)%i',bb),... sprintf('%i$1%i$2%i$3%i',bb+round(p.Results.epspad.*[-1,-1,1,1]))); fh = fopen([FileName,'.eps'],'w'); fwrite(fh,epsfile); fclose(fh); end % Apply the undo action to restore the image to how % was originally if p.Results.debuglvl >= STEP_THROUGH_ACTIONS disp('Starting to apply undo actions'); for ii=UndoActions.length:-1:1 fprintf(1,'Press space to unapply: %s\n',UndoActions.( ACTION_DESC_NAME(ii) )); pause; UndoActions.( ACTION_FUNC_NAME(ii) )(); end disp('Finished applying undo actions'); else for ii=UndoActions.length:-1:1 UndoActions.( ACTION_FUNC_NAME(ii) )(); end end % Flush all drawing operations drawnow; % Sort by text size first [Y,I] = sortrows( cell2mat( PsfragCmds(:,4) ) ); %#ok<*ASGLU> Required for backward compatibility PsfragCmds = PsfragCmds(I,:); % Now sort by colour [Y,I] = sortrows( cell2mat( PsfragCmds(:,5) ), [3 2 1] ); PsfragCmds = PsfragCmds(I,:); % Now sort by font angle [Y,I] = sortrows( cell2mat( PsfragCmds(:,6) ) ); PsfragCmds = PsfragCmds(I,:); % Now sort by font weight [Y,I] = sortrows( cell2mat( PsfragCmds(:,7) ) ); PsfragCmds = PsfragCmds(I,:); % Now sort by whether it is 'fixed width' [Y,I] = sortrows( cell2mat( PsfragCmds(:,8) ) ); PsfragCmds = PsfragCmds(I,:); % Now sort by label type [Y,I] = sortrows( PsfragCmds(:,9) ); PsfragCmds = PsfragCmds(I,:); clear Y % Finally write the latex-file try fid = fopen([FileName,'.tex'],'w'); fwrite(fid,TEXHDR); writeOutNegXTick = @() fprintf(fid,'\n%%\n\\def\\%s{\\mathord{\\makebox[0pt][r]{$-$}}}',NEGXTICK_COMMAND); FontStylePrefix = 'matlabtext'; FontStyleId = double('A')-1; NewFontStyle = 1; CurrentColour = [0 0 0]; CurrentFontSize = 0; CurrentWeight = 0; CurrentAngle = 0; CurrentlyFixedWidth = 0; CurrentType = PsfragCmds{1,9}; fprintf(fid,'\n%%\n%%%% <%s>',CurrentType); if strcmpi(CurrentType,'xtick') writeOutNegXTick(); end for ii=1:size(PsfragCmds,1) % Test to see if the font size has changed if ~(CurrentFontSize == PsfragCmds{ii,4}) CurrentFontSize = PsfragCmds{ii,4}; NewFontStyle = 1; end % Test to see if the colour has changed if ~all(CurrentColour == PsfragCmds{ii,5}) CurrentColour = PsfragCmds{ii,5}; NewFontStyle = 1; end % Test to see fi the font angle has changed if ~(CurrentAngle == PsfragCmds{ii,6}) CurrentAngle = PsfragCmds{ii,6}; NewFontStyle = 1; end % Test to see if the font weight has changed if ~(CurrentWeight == PsfragCmds{ii,7}) CurrentWeight = PsfragCmds{ii,7}; NewFontStyle = 1; end % Test to see if 'fixedwidth' has changed if ~(CurrentlyFixedWidth == PsfragCmds{ii,8}) CurrentlyFixedWidth = PsfragCmds{ii,8}; NewFontStyle = 1; end % Test to see if 'type' has changed if ~strcmpi(CurrentType,PsfragCmds{ii,9}) fprintf(fid,'\n%%\n%%%% ',CurrentType); CurrentType = PsfragCmds{ii,9}; fprintf(fid,'\n%%\n%%%% <%s>',CurrentType); if strcmpi(CurrentType,'xtick') writeOutNegXTick(); end if ~NewFontStyle fprintf(fid,'\n%%'); end end if NewFontStyle FontStyleId = FontStyleId + 1; if CurrentAngle; Angle = '\itshape'; else Angle = ''; end; if CurrentWeight; Weight = '\bfseries\boldmath'; else Weight = ''; end; if CurrentlyFixedWidth; Fixed = '\ttfamily'; else Fixed = ''; end; fprintf(fid,['\n%%\n\\providecommand\\%s%s{\\color[rgb]{%.3f,%.3f,'... '%.3f}\\fontsize{%d}{%d}%s%s%s\\selectfont\\strut}%%'],FontStylePrefix,... char(FontStyleId),CurrentColour(1),CurrentColour(2),... CurrentColour(3),CurrentFontSize,CurrentFontSize,Angle,Weight,Fixed); NewFontStyle = 0; end fprintf(fid,'\n\\psfrag{%s}',PsfragCmds{ii,2}); % Only put in positioning information if it is not [bl] aligned if ~strcmp(PsfragCmds{ii,3},'bl') || ~strcmp(PsfragCmds{ii,3},'lb') fprintf(fid,'[%s][%s]',PsfragCmds{ii,3},PsfragCmds{ii,3}); end fprintf(fid,'{\\%s%s %s}%%',FontStylePrefix,... char(FontStyleId),RemoveSpaces(PsfragCmds{ii,1})); end fprintf(fid,'\n%%\n%%%% ',CurrentType); fclose(fid); catch %#ok -- needed for r2007a support err = lasterror; %#ok if fid > 0 fclose(fid); end err.stack.line rethrow( err ); end % All done! Below are the sub-functions % Find all of the 'text' and 'axes' objects in the % figure and dispatch the processing of them function ProcessFigure(parent) % Show all of the hidden handles hidden = get(0,'showhiddenhandles'); set(0,'showhiddenhandles','on'); % Get all text and axes handles axeshandles = findobj(parent,'Type','axes'); texthandles = findobj(parent,'Type','text'); % Hide all of the hidden handles again set(0,'showhiddenhandles',hidden); % Get the position of all the text objects textpos = GetTextPos(texthandles); % Freeze all axes, and process ticks. for jj=1:length(axeshandles) ProcessTicks(axeshandles(jj)); end % Process all text. for jj=1:length(texthandles) ProcessText(texthandles(jj),textpos{jj}); end end % Get all fo the text object's positions. function TextPos = GetTextPos(texthandles) TextPos = cell(1,length(texthandles)); for jj=1:length(texthandles) TextPos{jj} = get(texthandles(jj),'position'); AddUndoAction('Reset text posision', @() set(texthandles(jj),'position', TextPos{jj} )); end end % Process a text handle, extracting the appropriate data % and creating 'action' functions function ProcessText(handle,Pos) % Get some of the text properties. String = get(handle,'string'); UserData = get(handle,'UserData'); UserString = {}; % Test to see if the text is visible. If not, return. if strcmpi(get(handle,'visible'),'off'); return; end; % Process the strings alignment options [halign,valign] = GetAlignment(handle); % Test to see if UserData is valid. if ischar(UserData) if ~isempty(sscanf(UserData,'%s')) UserString = regexp(UserData,[USERDATA_PREFIX,'(.*)'],'tokens'); end end % Test for multiline strings (using cells). if iscell(String) % Error checking. Luckily Matlab is fairly nice with the way it % treats its strings in figures. assert( size(String,2) == 1 && iscellstr(String),... 'matlabfrag:WeirdError',['Weird ''String'' formatting.\n',... 'Please email the author, as this error should not occur.']); % If the cell only has 1 element, then do nothing. if size(String,1)==1 String = String{:}; else temp = sprintf('\\begin{tabular}{@{}%c@{}}%s',halign,String{1}); for jj=2:length(String) temp = sprintf('%s\\\\%s',temp,String{jj}); end String = sprintf('%s\\end{tabular}',temp); end end % Test for multiline strings using matrices if size(String,1) > 1 temp = sprintf('\\begin{tabular}{@{}%c@{}}%s',halign,... regexprep(String(1,:),' ','~')); for jj=2:size(String,1) temp = sprintf('%s\\\\%s',temp,... regexprep(String(jj,:),' ','~')); end String = sprintf('%s\\end{tabular}',temp); end % If there is no text, return. if isempty(sscanf(String,'%s')) && isempty(UserString); return; end; % Retrieve the common options [FontSize,FontAngle,FontWeight,FixedWidth] = CommonOptions(handle); % Assign a replacement action for the string CurrentReplacement = ReplacementString(); SetUnsetProperties('Replacing text string',handle,'String',CurrentReplacement); % Check for a 'UserData' property, which replaces the string with latex if ~isempty(UserString) String = cell2mat(UserString{:}); end % Replacement action for the interpreter if ~strcmpi(get(handle,'interpreter'),'none') SetUnsetProperties('Text Interpreter to none',handle,'interpreter','none'); end % Make sure the final position is the same as the original one AddAction('Reset text Pos', @() set(handle,'position',Pos) ); % Get the text colour Colour = get(handle,'color'); % Finally create the replacement command AddPsfragCommand(String,CurrentReplacement,[valign,halign],... FontSize,Colour,FontAngle,FontWeight,FixedWidth,'text'); end % Processes the position, position mode and 'ticks' of an axis, then returns. % Don't do anything if it is a legend function ProcessTicks(handle) % Return if nothing to do. if strcmpi(get(handle,'visible'),'off'); return; end; % If legend, freeze the axes and return. if strcmpi(get(handle,'tag'),'legend'); SetUnsetProperties('Legend Pos to current Pos',... handle,'Position', get(handle,'Position') ); return; end; % Make sure figure doesn't resize itself while we are messing with it. for jj=['x' 'y' 'z'] AutoTickLabel.(jj) = strcmpi(get(handle,[jj,'ticklabelmode']),'auto'); end SetUnsetProperties('TickModes to manual',handle,... 'xlimmode','manual','ylimmode','manual','zlimmode','manual',... 'xtickmode','manual','ytickmode','manual','ztickmode','manual',... 'xticklabelmode','manual','yticklabelmode','manual','zticklabelmode','manual'); SetUnsetProperties('Fix Axes Pos',handle,'position', get(handle,'position') ); try hlist = get(handle,'ScribeLegendListeners'); SetUnsetProperties('Disable legend fontname listener',hlist.fontname,'enabled','off'); catch %#ok -- required for r2007a support err = lasterror; %#ok if ~isempty(regexpi(err.message,'''enabled''')) error('matlabfrag:legendlistener',... ['Oops, it looks like Matlab has changed the way it does legend\n',... 'callbacks. Please let me know if you see this via ',... 'email']); end end % Extract common options. [FontSize,FontAngle,FontWeight,FixedWidth] = CommonOptions(handle); SetUnsetProperties('Axes font to fixed-width',handle,'FontName','fixedwidth'); FontName = 'fixedwidth'; % Loop through all axes for jj = ['x' 'y' 'z'] ticklabels = get(handle,[jj,'ticklabel']); ticks = get(handle,[jj,'tick']); lims = get(handle,[jj,'lim']); % If there are no ticks, skip to the next axis if isempty(ticks) continue; end % Trim the ticks (if they lay outside lims) if AutoTickLabel.(jj) ticks = ticks( ticks >= lims(1) ); ticks = ticks( ticks <= lims(2) ); SetUnsetProperties('Trimming tick labels',handle,[jj,'tick'],ticks); end set(handle,[jj,'tickmode'],'manual',[jj,'ticklabelmode'],'manual'); if ~isempty(ticklabels) tickcolour = get(handle,[jj,'color']); % Test to see if it is on a logarithmic scale if strcmpi(get(handle,[jj,'scale']),'log') && AutoTickLabel.(jj) % And all of the values are integers ticklabelcell = mat2cell(ticklabels,ones(1,size(ticklabels,1)),size(ticklabels,2)); if all(~isnan(str2double(ticklabelcell))) % If so, make the labels read 10^ ticklabels = cellfun(@(x) ['$10^{',RemoveSpaces(x),'}$'],... ticklabelcell,'uniformoutput',0); end % Test to see if there is a common factor elseif strcmpi(get(handle,[jj,'scale']),'linear') && AutoTickLabel.(jj) for kk=1:size(ticklabels,1) % Find the first non-NaN ratio between tick labels and tick % values scale = ticks(kk)/str2double(ticklabels(kk,:)); if ~isnan(scale); break; end; end % If the scale is not 1, then we need to place a marker near the % axis if abs(scale-1) > 1e-3 scale = log10(scale); % Make sure it is an integer. assert( abs(scale-round(scale))<1e-2, 'matlabfrag:AxesScaling:NonInteger',... ['Non integer axes scaling. This is most likely a bug in matlabfrag.\n',... 'Please let me know the ytick and yticklabel values for this plot.']); LatexScale = ['$\times10^{',num2str(round(scale)),'}$']; % Test to see if this is a 3D or 2D plot if isempty(get(handle,'zticklabel')) &&... all( get(handle,'view') == [0 90] ) %2D Plot... fairly easy. % Common required data... Xlims = get(handle,'xlim'); Ylims = get(handle,'ylim'); XAlignment = get(handle,'XAxisLocation'); YAlignment = get(handle,'YAxisLocation'); % 2D plot, so only x and y... CurrentReplacement = ReplacementString(); % X axis scale if strcmpi(jj,'x') if strcmpi(XAlignment,'bottom'); ht = text(Xlims(2),Ylims(1),CurrentReplacement,... 'fontsize',FontSize,'fontname',FontName,... 'HorizontalAlignment','center','VerticalAlignment','top',... 'parent',handle); extent = get(ht,'extent'); position = get(ht,'position'); set(ht,'position',[position(1) position(2)-1.0*extent(4) position(3)]); Alignment = 'tc'; else ht = text(Xlims(2),Ylims(2),CurrentReplacement,... 'fontsize',FontSize,'fontname',FontName,... 'HorizontalAlignment','center','VerticalAlignment','bottom',... 'parent',handle); extent = get(ht,'extent'); position = get(ht,'position'); set(ht,'position',[position(1) position(2)+1.0*extent(4) position(3)]); Alignment = 'bc'; end % Y axis scale else if strcmpi(XAlignment,'bottom') if strcmpi(YAlignment,'left') ht = text(Xlims(1),Ylims(2),CurrentReplacement,... 'fontsize',FontSize,'fontname',FontName,... 'HorizontalAlignment','center','VerticalAlignment','bottom',... 'parent',handle); else ht = text(Xlims(2),Ylims(2),CurrentReplacement,... 'fontsize',FontSize,'fontname',FontName,... 'HorizontalAlignment','center','VerticalAlignment','bottom',... 'parent',handle); end extent = get(ht,'extent'); position = get(ht,'position'); set(ht,'position',[position(1) position(2)+0.5*extent(4) position(3)]); Alignment = 'bc'; else if strcmpi(YAlignment,'left') ht = text(Xlims(1),Ylims(1),CurrentReplacement,... 'fontsize',FontSize,'fontname',FontName,... 'HorizontalAlignment','center','VerticalAlignment','top',... 'parent',handle); else ht = text(Xlims(2),Ylims(1),CurrentReplacement,... 'fontsize',FontSize,'fontname',FontName,... 'HorizontalAlignment','center','VerticalAlignment','top',... 'parent',handle); end extent = get(ht,'extent'); position = get(ht,'position'); set(ht,'position',[position(1) position(2)-0.5*extent(4) position(3)]); Alignment = 'tc'; end end % Create the replacement command AddPsfragCommand(LatexScale,CurrentReplacement,Alignment,FontSize,... tickcolour,FontAngle,FontWeight,FixedWidth,[jj,'scale']); % Delete the label AddUndoAction('Delete axis scale', @() delete(ht) ); else % Why is this so hard? warning('matlabfrag:scaled3Daxis',... ['It looks like your %s axis is scaled on a 3D plot. Unfortunately\n',... 'these are very hard to handle, so there may be a problem with\n',... 'its placement. If you know of a better algorithm for placing it,\n',... 'please let me know at zebb.prime+matlabfrag@gmail.com',... ],jj); % :-( CurrentReplacement = ReplacementString(); Xlim = get(handle,'xlim'); Ylim = get(handle,'ylim'); Zlim = get(handle,'zlim'); axlen = @(x) x(2)-x(1); switch lower( jj ) case 'x' ht = text(Xlim(1)+0.6*axlen(Xlim),... Ylim(1)-0.3*axlen(Ylim),... Zlim(1),... CurrentReplacement,'fontsize',FontSize,... 'fontname',FontName,'parent',handle); Alignment = 'bl'; case 'y' ht = text(Xlim(1)-0.3*axlen(Xlim),... Ylim(1)+0.6*axlen(Ylim),... Zlim(1),... CurrentReplacement,'fontsize',FontSize,... 'fontname',FontName,'horizontalalignment',... 'right','parent',handle); Alignment = 'br'; case 'z' ht = text(Xlim(1),Ylim(2),Zlim(2)+0.2*axlen(Zlim),... CurrentReplacement,'fontsize',FontSize,... 'fontname',FontName,'horizontalalignment',... 'right','parent',handle); Alignment = 'br'; otherwise error('matlabfrag:wtf',['Bad axis; this error shouldn''t happen.\n',... 'please report it as a bug.']); end % Create the replacement command AddPsfragCommand(LatexScale,CurrentReplacement,Alignment,FontSize,... tickcolour,FontAngle,FontWeight,FixedWidth,[jj,'scale']); % Delete the label AddUndoAction('DeleteAxesScale', @() delete(ht) ); end end end % Test whether all of the ticks are numbers, if so wrap them in $ if ~iscell(ticklabels) ticklabels = mat2cell(ticklabels,ones(1,size(ticklabels,1)),size(ticklabels,2)); end TicksAreNumbers = 1; for kk=1:size(ticklabels,1) if isempty(ticklabels{kk,:}) continue; end if isnan(str2double(ticklabels{kk,:})) TicksAreNumbers = 0; break; end end if TicksAreNumbers if strcmpi(jj,'x') for kk=1:size(ticklabels) if isempty(ticklabels{kk,:}) continue; end ticklabels{kk,:} = ['$',... RemoveSpaces( regexprep(ticklabels{kk,:},'-',['\\',NEGXTICK_COMMAND,' ']) ),... '$']; end else for kk=1:size(ticklabels) if isempty(ticklabels{kk,:}) continue; end ticklabels{kk,:} = ['$',RemoveSpaces(ticklabels{kk,:}),'$']; end end end clear TicksAreNumbers tickreplacements = cell(1,size(ticklabels,1)); % Process the X and Y tick alignment if ~strcmpi(jj,'z') switch get(handle,[jj,'axislocation']) case 'left' tickalignment = 'rc'; case 'right' tickalignment = 'lc'; case 'bottom' tickalignment = 'ct'; case 'top' tickalignment = 'cb'; otherwise tickalignment = 'cr'; warning('matlabfrag:UnknownAxisLocation',... 'Unknown axis location defaulting to ''cr'''); end else % Fixed Z tick alignment tickalignment = 'cr'; end % Now process the actual tick labels themselves... for kk=1:size(ticklabels,1) if isempty( ticklabels{kk,:} ) tickreplacements{kk} = ''; continue; end tickreplacements{kk} = ReplacementString(); AddPsfragCommand(ticklabels{kk,:},tickreplacements{kk},... tickalignment,FontSize,tickcolour,FontAngle,FontWeight,... FixedWidth,[jj,'tick']); end % Now add the replacement action... SetUnsetProperties('Tick replacement',handle,[jj,'ticklabel'],tickreplacements); end end end % of ProcessTicks % Get the next replacement string function CurrentReplacement = ReplacementString() CurrentReplacement = sprintf(REPLACEMENT_FORMAT,StringCounter); StringCounter = StringCounter+1; end % Extract and process the options that are common to text labels as % well as axes ticks function [FontSize,FontAngle,FontWeight,FixedWidth] = CommonOptions(handle) % First get the fontsize (making sure it is in points) temp_prop = get(handle,'FontUnits'); if ~strcmpi(temp_prop,'points') SetUnsetProperties('FontUnits to points',handle,'FontUnits','points'); end FontSize = get(handle,'FontSize'); % % SetUnsetProperties('FontSize to 10',handle,'Fontsize',10); % Now get the font angle (read - italics) switch get(handle,'FontAngle') case 'normal' FontAngle = 0; case 'italic' FontAngle = 1; case 'oblique' warning('matlabfrag:ObliqueFont',... 'Nobody in their right mind uses Oblique font. Defaulting to italic.'); FontAngle = 1; otherwise warning('matlabfrag:UnknownFontType',... 'Unknown FontAngle for the string "%s"',get(handle,'String')); FontAngle = 0; end % % if FontAngle % % SetUnsetProperties('FontAngle to normal',handle,'FontAngle','normal'); % % end % Now get the FontWeight (read - bold) switch get(handle,'FontWeight') case 'light' warning('matlabfrag:LightFontNotSupported',... 'Light FontWeight does not really translate to LaTeX... Defaulting to normal.'); FontWeight = 0; case 'normal' FontWeight = 0; case 'demi' warning('matlabfrag:DemiFontNotSupported',... 'Demi FontWeight does not really translate to LaTeX... Defaulting to normal.'); FontWeight = 0; case 'bold' FontWeight = 1; otherwise warning('matlabfrag:UnknownFontWeight',... 'Unknown FontWeight for the string %s',get(handle,'String')); end % % if FontWeight % % SetUnsetProperties('FontWeight to normal',handle,'FontWeight','normal'); % % end % Test to see if the font is 'fixed width' if strcmpi(get(handle,'FontName'),'FixedWidth') FixedWidth = 1; else FixedWidth = 0; end % % if ~FixedWidth % % SetUnsetProperties('Set text to FixedWidth',handle,'FontName','fixed-width'); % % end end % Adds a PsFrag command to the cell. This is a function to ensure allow a % standard calling convention to be established. function AddPsfragCommand(LatexString,ReplacementString,Alignment,... FontSize,Colour,FontAngle,FontWeight,FixedWidth,Type) PsfragCmds(size(PsfragCmds,1)+1,:) = {LatexString,ReplacementString,... Alignment,FontSize,Colour,FontAngle,FontWeight,FixedWidth,Type}; end % Set and then unset some handle properties using 'Actions' and % 'UndoActions' function SetUnsetProperties(description,handle,varargin) Props = varargin(1:2:end); PropVals = varargin(2:2:end); TempPropVals = get(handle,Props); AddAction(description, @() set(handle,Props,PropVals) ); AddUndoAction(description, @() set(handle,Props,TempPropVals) ); end % Add an 'action' function to the list of actions to perform before the % image is saved. function AddAction(description,action) Actions.length = Actions.length + 1; Actions.( ACTION_FUNC_NAME( Actions.length ) ) = action; Actions.( ACTION_DESC_NAME( Actions.length ) ) = description; end % Adds an 'undo-action' function to the list... these get processed after % the image has been saved, to restore the screen state. function AddUndoAction(description,action) UndoActions.length = UndoActions.length + 1; UndoActions.( ACTION_FUNC_NAME( UndoActions.length ) ) = action; UndoActions.( ACTION_DESC_NAME( UndoActions.length ) ) = description; end % Remove leading and trailing edge white spaces % from any string. function cropped_string = RemoveSpaces(string) if iscell(string) string = string{:}; end if isempty( string ) cropped_string = string; return; end if all( string == ' ' ) cropped_string = ''; return; end I = regexp(string,'[^\s]'); cropped_string = string(I(1):I(end)); if cropped_string(end) == '\' cropped_string = [ cropped_string, ' ' ]; end end function [halign,valign] = GetAlignment(handle) HAlign = get(handle,'HorizontalAlignment'); switch HAlign case 'left' halign = 'l'; case 'right' halign = 'r'; case 'center' halign = 'c'; otherwise warning('matlabfrag:UnknownHorizAlign',... 'Unknown text horizontal alignment for "%s", defaulting to left',string); halign = 'l'; end VAlign = get(handle,'VerticalAlignment'); switch VAlign case {'baseline','bottom','base'} valign = 'b'; case {'top','cap'} valign = 't'; case {'middle'} valign = 'c'; otherwise warning('matlabfrag:UnknownVertAlign',... 'Unknown text vertical alignment for "%s", defaulting to bottom',string); valign = 'l'; end end % Busy waits for a file to finish being created. This is necessary because % on some platforms the file isn't available immediately after performing a % print. function FileWait(filename) counter = 0; while ~exist(filename,'file') pause(0.05); assert( counter < 100, 'matlabfrag:filetimeout',... 'File Timeout. This occured after printing %s and trying to then read it.',filename); counter = counter + 1; end end % Print two versions of the file, one renderered with the renderer of % choice, and another rendererd with painters. Then perform some epscombine % magic to recombine them. function EpsCombine(handle,renderer,filename,dpiswitch,keep_tempfile) TEXTOBJ_REGEXP = ['-?\d+\s+-?\d+\s+mt(\s+-?\d+\s+rotate)?',... '\s+\(.+?\)\s+s',... '(\s+-?\d+\s+rotate)?']; TEXTHDR_REGEXP = '%%IncludeResource:\s+font.*?\n.?\n'; if keep_tempfile tmp_file = [filename,'-painters']; else tmp_file = tempname; end % Show all of the hidden handles hidden = get(0,'showhiddenhandles'); set(0,'showhiddenhandles','on'); ht = findobj(handle,'type','text'); ht = findobj(ht,'visible','on'); ha = findobj(handle,'type','axes'); % Hide all of the text handles again set(0,'showhiddenhandles',hidden); % Make the text invisible set(ht,'visible','off'); hnam = @(x) ['h',num2str(x)]; for jj=1:length(ha) tickvals.(hnam(jj)).xtl = get(ha(jj),'xticklabel'); tickvals.(hnam(jj)).ytl = get(ha(jj),'yticklabel'); tickvals.(hnam(jj)).ztl = get(ha(jj),'zticklabel'); set(ha(jj),'xticklabel','','yticklabel','','zticklabel',''); end % Now print it. drawnow; print(handle,'-depsc2','-loose',dpiswitch,... ['-',renderer],filename); FileWait([filename,'.eps']); % Restore the text set(ht,'visible','on'); for jj=1:length(ha) set(ha(jj),'xticklabel',tickvals.(hnam(jj)).xtl); set(ha(jj),'yticklabel',tickvals.(hnam(jj)).ytl); set(ha(jj),'zticklabel',tickvals.(hnam(jj)).ztl); end % Now print a painters version. drawnow; print(handle,'-depsc2','-loose',dpiswitch,... '-painters',tmp_file); FileWait([tmp_file,'.eps']); % Open it up and extract the text try fh = fopen([tmp_file,'.eps'],'r'); paintersfile = fread(fh,inf,'uint8=>char').'; fh = fclose(fh); catch %#ok -- required for r2007a support err = lasterror; %#ok if fh > 0 fh = close(fh); end rethrow( err ); end if ~keep_tempfile delete([tmp_file,'.eps']); end textobj = regexpi(paintersfile,TEXTOBJ_REGEXP,'match'); textobjpos = regexpi(paintersfile,TEXTOBJ_REGEXP); texthdr = regexpi(paintersfile,TEXTHDR_REGEXP,'match'); texthdrpos = regexpi(paintersfile,TEXTHDR_REGEXP); textData = cell(length(textobjpos)+length(texthdrpos),2); textData(:,1) = num2cell([texthdrpos.';textobjpos.']); textData(:,2) = [texthdr,textobj].'; [Ysort,Isort] = sortrows( cell2mat( textData(:,1) ) ); textData = textData(Isort,:); % Open up the target file, and read the contents. try fh = fopen([filename,'.eps'],'r'); epsfile = fread(fh,inf,'uint8=>char').'; fh = fclose(fh); catch %#ok -- this is required for r2007a support err = lasterror; %#ok if fh > 0 fh = close(fh); end rethrow( err ); end % Insert the new text findex = regexp(epsfile,'end %%Color Dict'); epsfile = sprintf('%s\n\n%s\n%s',... epsfile(1:findex-1),... sprintf('%s\n',textData{:,2}),... epsfile(findex:end)); try fh = fopen([filename,'.eps'],'w'); fwrite(fh,epsfile); fh = fclose(fh); catch %#ok -- this is required for r2007a support err = lasterror; %#ok if fh > 0 fh = fclose(fh); end rethrow( err ); end end % Test to see if there is any text in the figure function NoText = FigureHasNoText(p) NoText = 0; hidden = get(0,'showhiddenhandles'); set(0,'showhiddenhandles','on'); tempht = findobj(p.Results.handle,'type','text','visible','on'); tempha = findobj(p.Results.handle,'type','axes','visible','on'); set(0,'showhiddenhandles',hidden); for kk=tempht.' temptext = get(kk,'string'); if ischar(temptext) temptext = mat2cell(temptext,ones(1,size(temptext,1))); end if isempty( regexp( temptext, '\S', 'once' )); tempht = setxor(tempht,kk); end end for kk=tempha.' if isempty( get(kk,'xticklabel') ) if isempty( get(kk,'yticklabel') ) if isempty( get(kk,'zticklabel') ) tempha = setxor(tempha,kk); end end end end if isempty(tempht) && isempty(tempha) % No Text! Why are you using this then? warning('matlabfrag:noText',['No text in image. You would be better off ',... 'using a function like savefig.\n',... '.tex file will not be created.']); % Set up the figure OrigUnits = get(p.Results.handle,'units'); set(p.Results.handle,'units','centimeters'); Pos = get(p.Results.handle,'position'); OrigPPos = get(p.Results.handle,{'paperunits','paperposition'}); set(p.Results.handle,'paperunits','centimeters','paperposition',Pos); % Test to see if the directory (if specified) exists [pathstr,namestr] = fileparts(p.Results.FileName); if ~isempty(pathstr) if ~exist(['./',pathstr],'dir') mkdir(pathstr); end % Tidy up the FileName FileName = [pathstr,filesep,namestr]; else FileName = namestr; end % Print the image print(p.Results.handle,'-depsc2',['-',p.Results.renderer],... sprintf('-r%i',p.Results.dpi),'-loose',FileName); % Restore the figure set(p.Results.handle,'units',OrigUnits,'paperunits',... OrigPPos{1},'paperposition',OrigPPos{2}); NoText = 1; end end end % of matlabfrag(FileName,p.Results.handle)PK!FfHmasci_tools/tools/mlf2pdf.m% MLF2PDF prints a PDF figure for inclusion in LaTeX documents, with % LaTeX fonts. It creates a complete pdf-file with annotation of the % figure (titles, labels and texts) and graphics (lines,arrows,markers, % ...). This function uses the matlabfrag function and makes simply a % concatenation of the text part and the graphical part in a single PDF % file. It requires: % % MATLAB | OTHER % -----------------|---------------------------- % matlabfrag.m | pdflatex % % % USAGE: % ------------------------ % % mlf2pdf creates the PDF file of the current graphical figure (CGF) % named LaTeXfile.pdf % % mlf2pdf(H) creates the PDF file from the graphical figure with % handle H, named LaTeXfile.pdf % % mlf2pdf(H,FILENAME) creates the PDF file from the graphical figure % with handle H, named FILENAME.PDF (FILENAME is a character array of % the filename, with or without the extension .PDF) % % mlf2pdf(H,FILENAME,PACKAGES) to adding % packages such as fonts, mathfont,... % ex: PACKAGES = 'amssymb, times' % function mlf2pdf(h,FileName,Packages) if nargin < 2 FileName='LaTeXfile'; end if nargin < 1 h=gcf; end TempName = strcat('TEMP',num2str(round(rand*10000))); %Generate random file name if ~exist('matlabfrag.m') disp('MatLabFrag M-file does not exist or is not in the MATLAB''s search path.'); disp('This file can be downloaded at: http://www.mathworks.com/matlabcentral/fileexchange'); disp(' Try again...'); return; end matlabfrag(TempName,'handle',h); %call matlabfrag to export figure to .eps and .tex file. %------------------------------------------------------- % Temporary LaTeX file %------------------------------------------------------- fid = fopen(strcat(TempName,'2.tex'),'w'); fprintf(fid,'\\documentclass[11pt, oneside]{article}\n'); fprintf(fid,'\\usepackage{graphicx}\n'); fprintf(fid,'\\usepackage{amsmath}\n'); fprintf(fid,'\\usepackage[T1]{fontenc}\n'); fprintf(fid,'\\usepackage[latin1]{inputenc}\n'); fprintf(fid,'\\usepackage{ae}\n'); fprintf(fid,'\\usepackage{psfrag}\n'); fprintf(fid,'\\usepackage{color}\n'); fprintf(fid,'\\usepackage{pstool}\n'); if nargin==3 fprintf(fid,'\\usepackage{%s}\n',Packages); % Suplementary packages end fprintf(fid,'\\pagestyle{empty}\n'); fprintf(fid,' \n'); fprintf(fid,'\\begin{document}\n'); fprintf(fid,' \\begin{figure}\n'); fprintf(fid,' \\centering\n'); fprintf(fid,' \\psfragfig{%s}\n',TempName); fprintf(fid,' \\end{figure}\n'); fprintf(fid,' \n'); fprintf(fid,'\\end{document}\n'); fclose(fid); %------------------------------------------------------- % LaTeX Command %------------------------------------------------------- Str=sprintf('pdflatex -shell-escape --src -interaction=nonstopmode %s2.tex',TempName); disp(sprintf('\n[LaTeX Command] %s',Str)); [hdos,wdos]=system(Str); if hdos ~=0 if isunix==0 dos(sprintf('del %s*',TempName)); else unix(sprintf('rm %s*',TempName)); end error('Error %d -- LATEX:\n%s',hdos ,wdos); return; end %------------------------------------------------------- % Rename TempFile to FileName and delete FileName before (if it exists) %------------------------------------------------------- if isunix==0 dos(sprintf('del %s.pdf',FileName)); dos(sprintf('ren %s.pdf %s.pdf',TempName,FileName)); else unix(sprintf('rm %s.pdf',FileName)); unix(sprintf('mv %s.pdf %s.pdf',TempName,FileName)); end %------------------------------------------------------- % Success %------------------------------------------------------- disp(sprintf('... OK!\nPDF file [%s.pdf] has been created in the current directory\n',FileName)); %------------------------------------------------------- % Delete all the temporary files %------------------------------------------------------- if isunix==0 dos(sprintf('del %s*',TempName)); else unix(sprintf('rm %s*',TempName)); end return; PK![Bmasci_tools/tools/molecule3D.mfunction axout = molecule3D(varargin) %MOLECULE3D Draw 3D molecules % MOLECULE3D(XYZ,LAB) draws the molecule defined by the position matrix % XYZ based on the labels in the cell array LAB. XYZ is a matrix with % three columns representing the cartesian coordinates x, y and z in % ngstrm with one line per atom. LAB is used to adapt the color and % geometry of each atom. Bonds are added if the distance between two % atoms is closer than 1.6 . % % MOLECULE3D(XYZ,LAB,STYLE) allows to change the appearance of the % molecule. STYLE can be on of the strings 'ballstick', 'licorice', % 'large', or 'superlarge'. Just try it out! % % MOLECULE3D(AX,...) plots into AX as the main axes, instead of GCA. % % AX = MOLECULE3D(...) returns the handle of the axis. % % Check out the examples in example_molecule3D.m! % % Version: 1.2 % Author: Andr Ludwig (aludwig@phys.ethz.ch) % geometry settings RC = 0.2; % radius of bonds DBOND = 2.5; % maximal distance of atoms forming bond % resolution of spheres and cylinders NS = 50; % spheres, more looks smoother NB = 50; % more looks smoother % check input arguments narginchk(2,inf); if numel(varargin{1}) == 1 && ishghandle(varargin{1}(1)) && ... isequal(lower(char(get(varargin{1}(1),'type'))),'axes') ax = varargin{1}; offs = 1; else ax = []; offs = 0; end xyz = varargin{1+offs}; Na = size(xyz,1); % number of atoms in molecule lab = varargin{2+offs}; if ~iscellstr(lab) error('Input LAB has to be a cell string') end lab = lab(:); % convert to column vector if nargin - offs < 3 style = 'ballstick'; % set default style to rad/stick else style = varargin{3+offs}; end if ~any(strcmp(style,{'ballstick','licorice','large','superlarge'})) warning('Style "%s" not found.',style) style = 'ballstick'; % fallback end if size(xyz,2) ~= 3 || Na < 1 error('First argument should be N times 3 matrix.') end if numel(lab) ~= Na error('Number of labels does not match number of columns.') end % prepare axis ax = newplot(ax); axes(ax); set(ax,'Visible','off','DataAspectRatio',[1 1 1]) % fix aspect ratio light('Position',[1 1 2]); % add some light % all combinations of atom pairs pairs = combnk(1:Na,2); % all interatomic distances ds = sqrt(sum((xyz(pairs(:,1),:) - xyz(pairs(:,2),:)).^2,2)); % find bonds based on distances of atoms ks = find(ds < DBOND & ~(strcmp(lab(pairs(:,1)),'H') & ... strcmp(lab(pairs(:,2)),'H')))'; % draw sphere with adapted radius for each element / line in xyz for k = 1:size(xyz,1) thiscol = col(lab{k}); switch style case 'ballstick' thisr = rad(lab{k}); case 'licorice' thisr = RC; case 'large' thisr = 2*rad(lab{k}); case 'superlarge' thisr = 3*rad(lab{k}); end % basic sphere [sx,sy,sz] = sphere(NS); % draw sphere surface('XData',xyz(k,1) + thisr*sx,'YData',xyz(k,2) + thisr*sy, ... 'ZData',xyz(k,3) + thisr*sz,'FaceColor',thiscol, ... 'EdgeColor','none','FaceLighting','gouraud') end % draw cylinders for each bond for k = ks % draw sticks for all bounds r1 = xyz(pairs(k,1),:); % coordinates atom 1 r2 = xyz(pairs(k,2),:); % coordinates atom 2 % bond angles in spherical coordinates v = (r2-r1)/norm(r2-r1); phi = atan2d(v(2),v(1)); theta = -asind(v(3)); % bond distance minus sphere radii bd = ds(k) - rad(lab{pairs(k,1)}) - rad(lab{pairs(k,2)}); cyl2 = rad(lab{pairs(k,1)}) + bd/2; % length half bond cylinder cyl1 = ds(k); % length full bond cylinder % prototype cylinders for bond [z,y,x] = cylinder(RC,NB); % full bond cylinder x(2,:) = x(2,:) * cyl1; % adjust length [z2,y2,x2] = cylinder(RC*1.01,NB); % half bond cylinder, thicker x2(2,:) = x2(2,:) * cyl2; % adjust length % rotate cylinders to match bond vector v for kk = 1:numel(x) vr = [x(kk); y(kk); z(kk);]; vr = rotz(phi)*roty(theta)*vr; x(kk) = vr(1); y(kk) = vr(2); z(kk) = vr(3); vr = [x2(kk); y2(kk); z2(kk);]; vr = rotz(phi)*roty(theta)*vr; x2(kk) = vr(1); y2(kk) = vr(2); z2(kk) = vr(3); end % get colors of both atoms thiscol1 = col(lab{pairs(k,2)}); thiscol2 = col(lab{pairs(k,1)}); % full bond color 1 surface('XData',r1(1) + x,'YData',r1(2) + y,... 'ZData',r1(3) + z,'FaceColor',thiscol1,... 'EdgeColor','none','FaceLighting','gouraud') % half bond color 2 surface('XData',r1(1) + x2,'YData',r1(2) + y2,... 'ZData',r1(3) + z2,'FaceColor',thiscol2,... 'EdgeColor','none','FaceLighting','gouraud') end if nargout > 0 axout = ax; end %--------------------------------------------- % element specific CPK colors function c = col(s) switch s case 'H', c = [1 1 1]; case 'C', c = [0.2 0.2 0.2]; case 'O', c = [1.0 0.1 0.1]; case 'N', c = [0.5 0.5 0.6]; case 'I', c = [0.4 0.1 0.7]; case {'F','Cl'}, c = [0.2 0.9 0.2]; case 'Br', c = [0.6 0.1 0.1]; case {'He','Ne','Ar','Kr','Xe'}, c = [0.2 1.0 1.0]; case 'P', c = [1.0 0.6 0.2]; case 'S', c = [0.9 0.9 0.2]; case 'B', c = [1.0 0.7 0.5]; case {'Li','Na','K','Rb','Cs','Fr'}, c = [0.5 0.1 1.0]; case {'Be','Mg','Ca','Sr','Ba','Ra'}, c = [0.1 0.5 0.1]; case 'Ti', c = [0.6 0.6 0.6]; case 'Fe', c = [0.9 0.5 0.1]; case 'Si', c = [0.3 0.3 0.8]; otherwise, c = [0.9 0.5 1.0]; end %--------------------------------------------- % element specific radii function r = rad(s) switch s case 'H', r = 0.4; case 'C', r = 0.5; case 'O', r = 0.5; case 'N', r = 0.5; case 'I', r = 0.6; case 'Si',r = 0.7; otherwise, r = 0.5; endPK!cC]  masci_tools/tools/plotting.mif jsp==2 color_set=[1.5,0,0]; %CMY else color_set=[0.4,0.7,1]; %CMY end if (app.backgroundCheckBox.Value) for i=1:size(eigenvalues,1) scatter(app.UIAxes,kpts_dist,eigenvalues(i,:,jsp),0.1*size_dot,[0.8,0.8,0.8],'fill') end end if bandcharacter==0 if atomtype~=0 maximum=max(max(max(sum(l_charges(:,:,:,:,jsp),1)))); atom_typ=atomtype; for i=1:size(eigenvalues,1) %colormat=[1-weights(i,:,jsp);0.8*ones(1,size(weights(i,:,jsp),2));0.8*ones(1,size(weights(i,:,jsp),2))]; colormat=[color_set(1)*(1-0.5*weights(i,:,jsp));color_set(2)*(1-0.5*weights(i,:,jsp));color_set(3)*(1-0.5*weights(i,:,jsp))]; l_char=squeeze(sum(l_charges(:,atom_typ,i,:,jsp))); l_char=l_char/maximum; scatter(app.UIAxes,kpts_dist,eigenvalues(i,:,jsp),size_dot*transpose(squeeze(weights(i,:,jsp).^def)).*l_char,transpose(colormat),'fill') end elseif atomtype==0 %maximum=max(max(sum(sum(l_charges(:,:,:,:,jsp))))); for i=1:size(eigenvalues,1) colormat=[color_set(1)*(1-0.5*weights(i,:,jsp));color_set(2)*(1-0.5*weights(i,:,jsp));color_set(3)*(1-0.5*weights(i,:,jsp))]; %l_char=squeeze(sum(sum(l_charges(:,:,i,:,jsp)))); %l_char=l_char/maximum; %scatter(kpts_dist,eigenvalues(i,:,jsp),36*transpose(squeeze(weights(i,:,jsp))).*l_char,transpose(colormat),'fill') scatter(app.UIAxes,kpts_dist,eigenvalues(i,:,jsp),size_dot*transpose(squeeze(weights(i,:,jsp).^def)),transpose(colormat),'fill') end end elseif atomtype==0 if bandcharacter~=0 maximum=max(max(max(sum(l_charges(:,:,:,:,jsp),2)))); bandchar=bandcharacter; %1=s(0),2=p(1);3=d(2);4=f(3) for i=1:size(eigenvalues,1) colormat=[color_set(1)*(1-0.5*weights(i,:,jsp));color_set(2)*(1-0.5*weights(i,:,jsp));color_set(3)*(1-0.5*weights(i,:,jsp))]; l_char=squeeze(sum(l_charges(bandchar,:,i,:,jsp))); l_char=l_char/maximum; scatter(app.UIAxes,kpts_dist,eigenvalues(i,:,jsp),size_dot*transpose(squeeze(weights(i,:,jsp).^def)).*l_char,transpose(colormat),'fill') end end else maximum=max(max(max(max(l_charges(:,:,:,:,jsp))))); bandchar=bandcharacter; %1=s(0),2=p(1);3=d(2);4=f(3) atom_typ=atomtype; for i=1:size(eigenvalues,1) colormat=[color_set(1)*(1-0.5*weights(i,:,jsp));color_set(2)*(1-0.5*weights(i,:,jsp));color_set(3)*(1-0.5*weights(i,:,jsp))]; l_char=squeeze(l_charges(bandchar,atom_typ,i,:,jsp)); l_char=l_char/maximum; scatter(app.UIAxes,kpts_dist,eigenvalues(i,:,jsp),size_dot*transpose(squeeze(weights(i,:,jsp).^def)).*l_char,transpose(colormat),'fill') end end hold(app.UIAxes,'off')PK!o masci_tools/tools/saving_pdf.m%------adapt plot info/label for latex--------------- special_points_name=deblank(special_points_name); for i=1:size(special_points_name,1) temp=strjoin(special_points_name(i)); if temp=='g' special_points_name(i) ={'$\mathrm{\Gamma}$'}; else special_points_name(i)=special_points_name(i); end end figure(99) hold on grid on ylabel('$E-E_{F} (\mathrm{eV})$') % y-axis label set(gca,'XTick',kpts_dist(special_points_pos)) set(gca,'XTickLabel',special_points_name) axis([min(kpts_dist),max(kpts_dist),app.yMinEditField.Value,app.yMaxEditField.Value]) %line([0,0],[max(kpts_dist),0]) if jsp==2 color_set=[1.5,0,0]; %CMY else color_set=[0.4,0.7,1]; %CMY end if (app.backgroundCheckBox.Value) for i=1:size(eigenvalues,1) scatter(kpts_dist,eigenvalues(i,:,jsp),0.1*size_dot,[0.8,0.8,0.8],'fill') end end if bandcharacter==0 if atomtype~=0 maximum=max(max(max(sum(l_charges(:,:,:,:,jsp),1)))); atom_typ=atomtype; for i=1:size(eigenvalues,1) colormat=[color_set(1)*(1-0.5*weights(i,:,jsp));color_set(2)*(1-0.5*weights(i,:,jsp));color_set(3)*(1-0.5*weights(i,:,jsp))]; l_char=squeeze(sum(l_charges(:,atom_typ,i,:,jsp))); l_char=l_char/maximum; scatter(kpts_dist,eigenvalues(i,:,jsp),size_dot*transpose(squeeze(weights(i,:,jsp).^def)).*l_char,transpose(colormat),'fill') end elseif atomtype==0 %maximum=max(max(sum(sum(l_charges(:,:,:,:,jsp))))); for i=1:size(eigenvalues,1) colormat=[color_set(1)*(1-0.5*weights(i,:,jsp));color_set(2)*(1-0.5*weights(i,:,jsp));color_set(3)*(1-0.5*weights(i,:,jsp))]; %l_char=squeeze(sum(sum(l_charges(:,:,i,:,jsp)))); %l_char=l_char/maximum; %scatter(kpts_dist,eigenvalues(i,:,jsp),36*transpose(squeeze(weights(i,:,jsp))).*l_char,transpose(colormat),'fill') scatter(kpts_dist,eigenvalues(i,:,jsp),size_dot*transpose(squeeze(weights(i,:,jsp).^def)),transpose(colormat),'fill') end end elseif atomtype==0 if bandcharacter~=0 maximum=max(max(max(sum(l_charges(:,:,:,:,jsp),2)))); bandchar=bandcharacter; %1=s(0),2=p(1);3=d(2);4=f(3) for i=1:size(eigenvalues,1) colormat=[color_set(1)*(1-0.5*weights(i,:,jsp));color_set(2)*(1-0.5*weights(i,:,jsp));color_set(3)*(1-0.5*weights(i,:,jsp))]; l_char=squeeze(sum(l_charges(bandchar,:,i,:,jsp))); l_char=l_char/maximum; scatter(kpts_dist,eigenvalues(i,:,jsp),size_dot*transpose(squeeze(weights(i,:,jsp).^def)).*l_char,transpose(colormat),'fill') end end else maximum=max(max(max(max(l_charges)))); bandchar=bandcharacter; %1=s(0),2=p(1);3=d(2);4=f(3) atom_typ=atomtype; for i=1:size(eigenvalues,1) colormat=[color_set(1)*(1-0.5*weights(i,:,jsp));color_set(2)*(1-0.5*weights(i,:,jsp));color_set(3)*(1-0.5*weights(i,:,jsp))]; l_char=squeeze(l_charges(bandchar,atom_typ,i,:,jsp)); l_char=l_char/maximum; scatter(kpts_dist,eigenvalues(i,:,jsp),size_dot*transpose(squeeze(weights(i,:,jsp).^def)).*l_char,transpose(colormat),'fill') end end hold offPK!XXmasci_tools/tools/saving_txt.mif app.saveplotdataCheckBox.Value filename_write=strcat(app.NameEditField.Value,'_',num2str(jsp),'.dat'); start=['#x','y','w']; for i=1:size(special_points_name,1) special_points_name_str(i)=strjoin(deblank(special_points_name(i))); end dlmwrite(filename_write,start) dlmwrite(strcat(app.NameEditField.Value,'_special_kpts.dat'),special_points_name_str) dlmwrite(strcat(app.NameEditField.Value,'_special_kpts.dat'),kpts_dist(special_points_pos),'-append') if bandcharacter==0 if atomtype~=0 maximum=max(max(max(sum(l_charges(:,:,:,:,jsp),1)))); atom_typ=atomtype; for i=1:size(eigenvalues,1) l_char=squeeze(sum(l_charges(:,atom_typ,i,:,jsp))); l_char=l_char/maximum; dlmwrite(filename_write,[kpts_dist',eigenvalues(i,:,jsp)',transpose(squeeze(weights(i,:,jsp).^def)).*l_char],'-append') end elseif atomtype==0 for i=1:size(eigenvalues,1) dlmwrite(filename_write,[kpts_dist',eigenvalues(i,:,jsp)',transpose(squeeze(weights(i,:,jsp).^def))],'-append') end end elseif atomtype==0 if bandcharacter~=0 maximum=max(max(max(sum(l_charges(:,:,:,:,jsp),2)))); bandchar=bandcharacter; %1=s(0),2=p(1);3=d(2);4=f(3) for i=1:size(eigenvalues,1) l_char=squeeze(sum(l_charges(bandchar,:,i,:,jsp))); l_char=l_char/maximum; dlmwrite(filename_write,[kpts_dist',eigenvalues(i,:,jsp)',transpose(squeeze(weights(i,:,jsp).^def)).*l_char],'-append') end end else maximum=max(max(max(max(l_charges)))); bandchar=bandcharacter; %1=s(0),2=p(1);3=d(2);4=f(3) atom_typ=atomtype; for i=1:size(eigenvalues,1) l_char=squeeze(l_charges(bandchar,atom_typ,i,:,jsp)); l_char=l_char/maximum; dlmwrite(filename_write,[kpts_dist',eigenvalues(i,:,jsp)',transpose(squeeze(weights(i,:,jsp).^def)).*l_char],'-append') end end endPK!masci_tools/util/__init__.pyPK!c:/,/,#masci_tools/util/kkr_rms_tracker.py#!/usr/bin/env python # by Philipp Ruessmann July 2016 from numpy import array, sum, sqrt, log, abs, loadtxt, zeros_like, shape from matplotlib.pyplot import plot, figure, subplot, show, ion, title, suptitle, legend, gca, ioff, axvline, gcf import subprocess, sys, os, time print print " ######## start script rms_tracker ########" print " please give input path and some options:" print " available options are: 0 = rms" print " 1 = total energy" print " 2 = charge neutrality" print " 3 = total moment" print print " if last given option is -1 then no refreshing is done and plots are only generated once" print print " after the options there is the possibility to give the 'nodos' option which prevents the plotting of the dos if 'dos.atom*' files are there" print print " input might look like this:" print " for self refreshing plot of rms charge neutrality and moment: ./rms_tracker.py ./path/ 0 2 3" print " for non refreshing plot of rms and total energy without dos plot: ./rms_tracker.py ./path/ 0 1 -1 nodos" print print " default values: ./rms_tracker.py ./path/ 0 1 2 3" if len(sys.argv)>1: allpaths = sys.argv[1] # create list of paths from input allpath = [] for path0 in allpaths.split(','): outfile_found = False for file in ['out', 'out_kkr']: if file in os.listdir(path0): outfile_found = True outfile = file if outfile_found: if path0=='.' or path0=='./': path0 = os.getcwd() if path0[-1]<>'/': path0 += '/' allpath.append(path0) else: print "WARNING: file 'out' not found in",path0 if allpath==[]: print "no file 'out' found" sys.exit() if len(sys.argv)>2: nopt = len(sys.argv[2:]) opt = sys.argv[2:] if len(opt[-1])<=2: dos='dos.atom1' in os.listdir(path0) else: dos=False nopt = nopt-1 opt = opt[:-1] opt = [int(i) for i in opt] print opt if opt[-1]==-1: refresh = False nopt = nopt-1 opt = opt[:-1] else: refresh = True else: nopt = 4 opt = [0,1,2,3] refresh = True if len(sys.argv[-1])<=2: dos='dos.atom1' in os.listdir(path0) else: dos=False else: print 'Please give input path' sys.exit() # consistency check and names names = [] for i in opt: if i not in [0,1,2,3]: print 'Found non existing option:',i sys.exit() else: if i==0: names.append('rms error') elif i==1: names.append('total energy') elif i==2: names.append('neutrality') elif i==3: names.append('total moment') # print input print print " your input options:", opt, "; refresh=", refresh,"; DOS=",dos print " path(s):",allpath print def read_rms_data(path0): global opt, nopt ### rms try: f = subprocess.check_output('grep aver '+path0+outfile,shell=True).split('\n') rms = array([float((i.split()[-1]).replace('D','e').replace('\n','')) for i in f if i<>'']) except: rms = [] ### charge neutrality try: f = subprocess.check_output('grep neutr '+path0+outfile,shell=True).split('\n') neut = array([float((i.split()[-1]).replace('D','e').replace('\n','')) for i in f if i<>'']) except: neut = [] # check if neutrality info is available (not there in case of impurity code output) if len(neut)'']) except: etot = [] ### moment try: f = subprocess.check_output("grep 'L m' "+path0+outfile,shell=True).split('\n') mom = array([float((i.split()[-1]).replace('D','e').replace('\n','')) for i in f if i<>'']) except: mom = [] # check if moment info is available if len(mom)'']) except: tmp=[] if tmp<>[] and 'out_magneticmoments' in os.listdir(path0): it = int(tmp[-1]) tmp = loadtxt(path0+'out_magneticmoments') ncls = len(tmp)/it tmp = tmp[::ncls,:3] tmpmomx = tmp[:,0] tmpmomy = tmp[:,1] tmpmomz = tmp[:,2] tmpmom = mom mom = array([tmpmom, tmpmomx,tmpmomy,tmpmomz]) else: inp = open(path0+'inputcard').readlines() natyp = -1 for iline in range(len(inp)): if 'NATYP' in inp[iline]: natyp = iline if natyp==-1: for iline in range(len(inp)): if 'NAEZ' in inp[iline]: natyp = iline natyp = int(inp[natyp].split('NAEZ=')[1]) else: natyp = int(inp[natyp].split('NATYP=')[1]) try: tmp2 = subprocess.check_output("grep 'm_spin' "+path0+outfile+" -A"+str(natyp), shell=True).replace('TOT','').split('\n') if tmp2<>'': tmp2 = tmp2#[-natyp-1:] tmp2 = array([float(i.split()[2]) for i in tmp2 if i<>'' and 'dn' not in i and i<>'--']) tmp2 = tmp2.reshape(-1,natyp) mom = array([mom]+[tmp2[:,i] for i in range(len(tmp2[0]))]) except: tmpmom, tmpmomx, tmpmomy, tmpmomz = mom,mom,mom,mom mom = array([tmpmom, tmpmomx,tmpmomy,tmpmomz]) return rms,neut,mom,etot # turn interactive mode on (needed for figures to appear immediately in while loop) ion() rms = [[] for i in range(len(allpath))] neut = [[] for i in range(len(allpath))] etot = [[] for i in range(len(allpath))] mom = [[] for i in range(len(allpath))] istart = [True for i in range(len(allpath))] while(True): for ipath0 in range(len(allpath)): path0 = allpath[ipath0] l0 = len(rms[ipath0]) rms[ipath0],neut[ipath0],mom[ipath0],etot[ipath0] = read_rms_data(path0) if len(rms[ipath0])>l0: ### fig 1 for plots of values from option figure(ipath0) figure(ipath0).clf() # give path name to figure gcf().canvas.set_window_title(allpath[ipath0]) for i in range(nopt): # choose data according to option if opt[i]==0: data = rms[ipath0] elif opt[i]==1: data = etot[ipath0] elif opt[i]==2: data = neut[ipath0] elif opt[i]==3: data = mom[ipath0] # choose appropriate subplot according to number of options if nopt==1: subplot(1,2,1+i) elif nopt==2: subplot(2,2,1+i) elif nopt==3: subplot(2,3,1+i) elif nopt==4: subplot(2,4,1+i) # plot data in linear scale title(names[i]) if opt[i]==3: clrs = ['b','g','r','y','m','c','k'] for j in range(len(data)-1,-1,-1): plot(data[j],'x--') #+clrs[j]) else: plot(data,'x--') # substract reference for Etot and mom if len(data)>1 and opt[i] in [1,3]: if opt[i]==3 and len(data[0])>1: datanew = zeros_like(data)[:,:-1] for j in range(len(data[:,0])): datanew[j,:] = (data[j,:]-data[j,-1])[:-1] data = datanew else: data = (data-data[-1])[:-1] # plot log scale if data is not always 0 if (abs(data).any()>0): if nopt==1: subplot(1,2,1+i+nopt) elif nopt==2: subplot(2,2,1+i+nopt) elif nopt==3: subplot(2,3,1+i+nopt) elif nopt==4: subplot(2,4,1+i+nopt) if opt[i] in [1,3]: name = 'change in '+names[i] else: name = names[i]+', log scale' title(name) if opt[i]==3: for j in range(len(data)-1,-1,-1): plot(abs(data[j]),'x--') #+clrs[j]) else: plot(abs(data),'x--') gca().set_yscale('log') try: t_iter=subprocess.check_output('grep Iter '+path0+'out_timing.000.txt', shell=True).split('\n')[-2].split()[-1] t_iter = '%5.2f min'%(float(t_iter)/60) except: t_iter='no time info for last iteration' suptitle(time.ctime()+', time in last iteration: '+t_iter) ### fig 2 for DOS plots if dos: figure(ipath0+1000) figure(ipath0+1000).clf() j = 0 for i in os.listdir(path0): if len(i)>8 and 'dos.atom'==i[:8]: tmpi = int(i.replace('dos.atom','')) if j<=tmpi: j = tmpi if len(rms[ipath0])>1 and not istart[ipath0]: subplot(1,2,2) title('previous iteration') for i in range(len(d_old)): d = d_old[i] lab = i plot(d[:,0],sum(d[:,1:], axis=1), '-', label=lab) legend() ef = float(open(path0+'potential').readlines()[3].split()[1]) axvline(ef) subplot(1,2,1) else: subplot(1,1,1) title('current iteration') d_old = [] for i in range(j): d = loadtxt((path0+'dos.atom%i'%(i+1))) lab = i plot(d[:,0],sum(d[:,1:], axis=1), '-', label=lab) d_old.append(d) istart[ipath0] = False legend() ef = float(open(path0+'potential').readlines()[3].split()[1]) axvline(ef) suptitle(time.ctime()) figure(ipath0).canvas.draw() figure(ipath0).canvas.flush_events() if dos: figure(ipath0+1000).canvas.draw() figure(ipath0+1000).canvas.flush_events() dobreak=False if refresh: time.sleep(2) else: # turn off interactive mode and exit while loop if path0==allpath[-1]: dobreak=True if dobreak: break ioff() show() PK!*~77#masci_tools/util/modifypotential.py#!/usr/bin/env ipython # by David Bauer 2012 # edited by Philipp Ruessmann 2014 # added averaging of spin up/down by Philipp Sep. 2015 from numpy import * from sys import argv,exit mode='pot' if len(argv)==2: if argv[1]=='shape' or argv[1]=='shapefun': mode='shape' if mode=='pot': data = open('potential').readlines() elif mode=='shape': data = open('shapefun').readlines() def iatom2shape(): atominfolines = open('inputcard').readlines() print len(atominfolines) starti = -1 for i in range(len(atominfolines)): if 'ATOMINFO' in atominfolines[i]: starti=i icount=2 listatom=[] while (not ('---' in atominfolines[starti+icount])): print listatom.append(int(atominfolines[starti+icount].split()[8])) icount = icount +1 return listatom def iatom2shape_2016(): inputcard = open('inputcard').readlines() try: natyp = [ int(line.split('=')[1].split()[0]) for line in inputcard if 'NAEZ' in line][0] print 'natyp v1:', natyp except: natyp = [ int(line.split('=')[1].split()[0]) for line in inputcard if 'NATYP' in line][0] print 'natyp v2:', natyp try: ntc_iline = [iline for iline in range(len(inputcard)) if '' in inputcard[iline]][0] ntc_line_start = inputcard[ntc_iline].find('') except: ntc_iline = [iline for iline in range(len(inputcard)) if 'NTC' in inputcard[iline]][0] ntc_line_start = inputcard[ntc_iline].find('NTC') listatom=[] for iatom in range(natyp): line = inputcard[ntc_iline+iatom+1] ntc = int(line[ntc_line_start:].split()[0]) listatom.append(ntc) return listatom def check_potstart(str1,shape_ver='new'): if mode=='pot': #check1='POTENTIAL' in str1 check1='exc:' in str1 elif mode=='shape': if shape_ver=='new': check1='Shape number' in str1 else: check1= (len(str1)==11) else: print 'mode error' exit() return check1 def read_pot_values(lstart, lstop): tmpdat = data[lstart:lstop] #print shape(tmpdat) #first find start of potential values il, lpotstart = 0, -1 for i in range(25): tmplen = len(tmpdat[i]) #print tmplen if tmplen==81 and lpotstart==-1: lpotstart = il il += 1 #now lpotstart contains position where values begin #next step is to read in values which can later be modified potential = [] potentialheader = tmpdat[:lpotstart] lm = 0 for il in range(lpotstart,len(tmpdat)): s = tmpdat[il] s = s.replace('D','E') snew = [] if il==lpotstart: dl = len(s)/4 print dl print len(s) snew.append(s[:dl]) if len(s)>21: snew.append(s[dl:2*dl]) if len(s)>41: snew.append(s[2*dl:3*dl]) if len(s)>61: snew.append(s[3*dl:-1]) print snew potential.append(snew) #now array potential contains potential values as float numbers return potentialheader,potential def pot2newdata(header, pot): """ convert potential data back to string file format """ out = header for i in pot: if len(i)==1: out.append(i[0]) else: tmps = '' for ii in i: tmps+=ii.replace('E','D').replace('e','D') tmps += '\n' out.append(tmps) return out def calc_coulomb_spin_pot(pot1, pot2): """ calculate spin mixing and coulomb part of potential """ # first do consistency checks if len(pot1)<>len(pot2): exit('ERROR: potential1 and potential2 inconsistent in calc_coulomb_spin_pot') # now calculate coulomb part and spin part and save them in vc and vs vc, vs = [],[] for i in range(len(pot1)): if len(pot1)<>len(pot2): exit('ERROR: potential1 and potential2 inconsistent in calc_coulomb_spin_pot') tmp1, tmp2 = pot1[i], pot2[i] tmpvc, tmpvs = [],[] if len(tmp1[0])>=20: for ii in range(len(tmp1)): tmpvc.append( '%20.13e'%((float(tmp1[ii])+float(tmp2[ii]))/2.) ) tmpvs.append( '%20.13e'%((float(tmp1[ii])-float(tmp2[ii]))/2.) ) else: tmpvc.append( tmp1[0] ) tmpvs.append( tmp1[0] ) vc.append(tmpvc) vs.append(tmpvs) # now vc and vs contain spin and coulomb part of potential return vc,vs def combine_potentials(pot1, pot2, alpha): """ combine potentials: pot_out = pot1 + alpha*pot2 """ # first do consistency checks if len(pot1)<>len(pot2): exit('ERROR: potential1 and potential2 inconsistent in combine_potentials') # now calculate coulomb part and spin part and save them in vc and vs potout = [] for i in range(len(pot1)): if len(pot1)<>len(pot2): exit('ERROR: potential1 and potential2 inconsistent in combine_potentials') tmp1, tmp2 = pot1[i], pot2[i] tmppot = [] if len(tmp1[0])>=20: for ii in range(len(tmp1)): tmppot.append( '%20.13e'%(float(tmp1[ii])+alpha*float(tmp2[ii])) ) else: tmppot.append( tmp1[0] ) potout.append(tmppot) return potout def combine_header(head1, head2, alpha): print len(head1),len(head2),alpha # combine core energies headnew1 = head1[:7] ne = int(head1[6].split()[0]) ne2 = int(head2[6].split()[0]) if ne<>ne2: exit('ERROR: number of core levels inconsistent') for i in range(ne): tmp1 = head1[7+i].replace('D','E').split() tmp2 = head2[7+i].replace('D','E').split() tmp = ('%5i%20.11e\n'%(int(tmp1[0]), ((float(tmp1[1])+float(tmp2[1]))/2. + alpha*((float(tmp1[1])-float(tmp2[1]))/2.)) )).replace('e','D') headnew1.append( tmp ) print 'rest length',len(head1[7+ne:]) for i in range(len(head1[7+ne:])): headnew1.append(head1[7+ne:][i]) print ne return headnew1 index1=[];index2=[] for i in range(len(data)): if check_potstart(data[i]): index1.append(i) if len(index1)>1: index2.append(i-1) index2.append(i) # read shapefun if old style is used if mode=='shape' and len(index1)<1: index1=[];index2=[] for i in range(len(data)): if check_potstart(data[i],shape_ver='old'): index1.append(i) if len(index1)>1: index2.append(i-1) index2.append(i) print index1 print index2 print 'Potential file read' print 'found %i potentials in file'%len(index1) print '' tempsave=-1 order=range(len(index1)) while 1: #while 0: for i in range(len(order)): #print '%3i'%i,data[index1[order[i]]][:-1] if 'GENERAL POTENTIAL' in data[index1[order[i]]][:-1]: print '%3i'%i,data[index1[order[i]]][:-1],data[index1[order[i]]+1][:-1] else: print '%3i'%i,data[index1[order[i]]][:-1] print ' ***************************' print ' * ( 0) Stop and Save *' print ' * ( 1) Delete *' print ' * ( 2) Copy *' print ' * ( 3) Cut *' print ' * ( 4) Paste *' print ' * ( 5) Copy [multiline] *' print ' * ( 6) Cut [multiline] *' print ' * ( 7) Del [multiline] *' print ' * ( 8) Paste [multiple] *' print ' * ( 9) swap lines *' print ' * (10) read scoef nonmag host*' print ' * (11) flip magnetic moments *' print ' * (12) Input new list *' print ' * (13) Nspin=1 -> 2 : *' print ' * (14) read scoef mag host *' print ' * (15) average spin up/down *' print ' * (16) scale up mag. moment *' print ' ***************************' mode1=int(raw_input('Input: ')) print mode1 if mode1==0: break if mode1==1: row1=int(raw_input('Row number:')) del order[row1] if mode1==2: row1=int(raw_input('Row number:')) tempsave=order[row1] if mode1==3: row1=int(raw_input('Row number:')) tempsave=order[row1] del order[row1] if mode1==4: if type(tempsave)==type(1): if tempsave!=-1: row1=int(raw_input('Paste before number:')) order.insert(row1,tempsave) else: print 'nothing in temp, copy first' raw_input('Continue') else: row1=int(raw_input('Paste before number:')) print row1 print tempsave for i in reversed(range(len(tempsave))): order.insert(row1,tempsave[i]) if mode1==5: row1=int(raw_input('Row number [start]:')) row2=int(raw_input('Row number [stop] :')) tempsave=range(row1,row2+1) if mode1==6: row1=int(raw_input('Row number [start]:')) row2=int(raw_input('Row number [stop] :')) tempsave=range(row1,row2+1) for i in range(len(tempsave)): del order[row1] if mode1==7: row1=int(raw_input('Row number [start]:')) row2=int(raw_input('Row number [stop] :')) for i in range(row1,row2+1): del order[row1] if mode1==8: if type(tempsave)==type(1): if tempsave!=-1: row1=int(raw_input('Paste before number:')) row2=int(raw_input('How many times?:')) for i in range(row2): order.insert(row1,tempsave) else: print 'nothing in temp, copy first' raw_input('Continue') else: row1=int(raw_input('Paste before number:')) row2=int(raw_input('How many times?:')) for i in range(row2): for i in reversed(range(len(tempsave))): order.insert(row1,tempsave[i]) if mode1==9: row1=int(raw_input('Swap line: ')) row2=int(raw_input('with line: ')) ordertemp=order[row1] order[row1]=order[row2] order[row2]=ordertemp if mode1==10: nspintemp = int(raw_input('Double potential (1=no,2=yes) ')) natomtemp = int(open('scoef').readlines()[0]) filedata=open('scoef').readlines()[1:natomtemp+1] listnew=[] if mode=='shape': shapeorder = iatom2shape_2016() print shapeorder for line in filedata: if (len(line.split())>1): if mode=='pot': listnew.append(int(line.split()[3])-1) if (nspintemp==2): listnew.append(int(line.split()[3])-1) elif mode=='shape': listnew.append(shapeorder[int(line.split()[3])-1]-1) print 'new order list' print listnew print len(listnew) order = listnew if mode1==11: npot=len(order) if npot%2!=0: print'number of potentials is odd';exit() print range(0,len(order),2) for i in range(0,len(order),2): ordertemp=order[i] order[i]=order[i+1] order[i+1]=ordertemp if mode1==12: listnew=raw_input('New list :').split() makeorder= lambda x: int(x)-1 order=map(makeorder,listnew) if mode1==13: ordernew=[] for item in order: ordernew.append(item) ordernew.append(item) order=ordernew if mode1==14: filedata=open('scoef').readlines()[1:] listnew=[] if mode=='shape': shapeorder = iatom2shape_2016() print shapeorder for line in filedata: if (len(line.split())>1): if mode=='pot': listnew.append( (int(line.split()[3])-1)*2 ) listnew.append( (int(line.split()[3])-1)*2+1 ) elif mode=='shape': listnew.append(shapeorder[int(line.split()[3])-1]-1) print 'new order list' print listnew print len(listnew) order = listnew if mode1==15: print 'mode 15 chosen' if len(order)%2<>0: exit('ERROR: odd number of potentials') for i in range(len(order)/2): print i head1, pot1 = read_pot_values(index1[2*i+0],index2[2*i+0]) head2, pot2 = read_pot_values(index1[2*i+1],index2[2*i+1]) if head1[1:7]<>head2[1:7]: print head1, head2 exit('ERROR: potential header for spin up and down do not match!!!') vc, vs = calc_coulomb_spin_pot(pot1, pot2) head1[0] = head1[0].replace('up','averaged') head1[0] = head1[0].replace('UP','averaged') head1[0] = head1[0].replace('down','averaged') head1[0] = head1[0].replace('DOWN','averaged') headnew1 = combine_header(head1, head2, 0) headnew2 = combine_header(head1, head2, 0) print len(headnew1),len(head1),len(head2) newdat1 = pot2newdata(headnew1,vc) newdat2 = pot2newdata(headnew2,vc) print len(headnew1),len(head1),len(head2), len(newdat1), len(newdat2), len(vc), len(vs) print i, index1, index2 data[index1[2*i]:index2[2*i]] = newdat1 data[index1[2*i+1]:index2[2*i+1]] = newdat2 if mode1==16: if len(order)%2<>0: exit('ERROR: odd number of potentials') print 'scale magnetic moment up: newpot_1/2 = (v_1+v_2)/2 +/- alpha*(v_1-v_2)/2' alpha = float(raw_input('alpha: ')) for i in range(len(order)/2): print i head1, pot1 = read_pot_values(index1[2*i+0],index2[2*i+0]) head2, pot2 = read_pot_values(index1[2*i+1],index2[2*i+1]) if head1[1:7]<>head2[1:7]: print head1, head2 exit('ERROR: potential header for spin up and down do not match!!!') vc, vs = calc_coulomb_spin_pot(pot1, pot2) pot_new1 = combine_potentials(vc,vs, alpha) pot_new2 = combine_potentials(vc,vs,-alpha) headnew1 = combine_header(head1, head2, alpha) headnew2 = combine_header(head2, head1, alpha) print len(headnew1),len(head1),len(head2) newdat1 = pot2newdata(headnew1,pot_new1) newdat2 = pot2newdata(headnew2,pot_new2) print len(headnew1),len(head1),len(head2), len(newdat1), len(newdat2), len(vc), len(vs) print i, index1, index2 data[index1[2*i]:index2[2*i]] = newdat1 data[index1[2*i+1]:index2[2*i+1]] = newdat2 datanew=[] for i in range(len(order)): for ii in range(index1[order[i]], index2[order[i]]+1 ): datanew.append(data[ii]) if mode=='pot': open('potential_new','w').writelines(datanew) elif mode=='shape': # add header to shapefun_new tmp = datanew datanew = [] datanew.append(' %i\n' %(len(order))) datanew.append(' 1.000000000000E+00\n') datanew += tmp open('shapefun_new','w').writelines(datanew) else: print 'error';exit() PK!W1(   masci_tools/util/plot_shapfun.py#!/usr/bin/env python # -*- coding: utf-8 -*- ############################################################################### # Copyright (c), 2018 Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # # This file is part of the Masci-tools package. # # (Material science tools) # # # # The code is hosted on GitHub at https://github.com/judftteam/masci-tools # # For further information on the license, see the LICENSE.txt file # # # ############################################################################### """ :author: Philipp Ruessmann :date: 2018-11-26 Plotting utility to visualize the output of the voronoi code. Reads files 'vertices.dat' to extract the vertices of the shapefunctions and 'positions.dat' (done in 'read_shapefun' function) Then creates a simple matplotlib image to show the shapefunctions using the 'plot_shapefun' function. """ from numpy import array, shape from sys import argv from masci_tools.io.kkr_read_shapefun_info import read_shapefun from masci_tools.vis.kkr_plot_shapefun import plot_shapefun#, change_zoom, zoom_in from matplotlib.pyplot import show mode = 'all' # 'single' or 'all' if len(argv)>1: mode = argv[1] if mode not in ['all','single']: print 'ERROR: illegal mode chosen. Only all or single can be used' sys.exit() pos, vertices = read_shapefun('.') ax = plot_shapefun(pos, vertices, mode) # this can be used to #if mode=='all': #change_zoom(ax, 1.5, center=[0,0,0]) #zoom_in(ax, 3, pos, zoom_range=1) show() PK!{MA%%masci_tools/vis/__init__.py# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # # This file is part of the Masci-tools package. # # (Material science tools) # # # # The code is hosted on GitHub at https://github.com/judftteam/masci-tools # # For further information on the license, see the LICENSE.txt file # # For further information please visit http://www.flapw.de or # # # ############################################################################### """ Here are all plot varaiables/constants, """ #TODO: ggf write a plotter class class Ploter(): pass def set_defaults(): pass PK!- masci_tools/vis/bandstructure.py# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # # This file is part of the Masci-tools package. # # (Material science tools) # # # # The code is hosted on GitHub at https://github.com/judftteam/masci-tools # # For further information on the license, see the LICENSE.txt file # # For further information please visit http://www.flapw.de or # # # ############################################################################### """ Here you find some routines to visualize electronic bandstructures in certain ways """ PK! *masci_tools/vis/base_plots.py# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # # This file is part of the Masci-tools package. # # (Material science tools) # # # # The code is hosted on GitHub at https://github.com/judftteam/masci-tools # # For further information on the license, see the LICENSE.txt file # # For further information please visit http://www.flapw.de or # # # ############################################################################### """ Basic plots that wrap matplotlib plots """PK!<>>#masci_tools/vis/kkr_plot_FS_qdos.pyfrom matplotlib import cm def dosplot(p0='./', totonly=True, color='', label='', marker='', lw=2, ms=5, ls='-', ls_ef= ':', lw_ef=1, units='Ry', noefline=False, interpol=False, allatoms=False, onespin=False, atoms=[], lmdos=False, lm=[], nofig=False, scale=1.0, shift=0, normalized=False, xyswitch=False, efcolor='', return_data=False, xscale=1., xshift = 0.0, yshift = 0.0, filled=False, spins=2): """ plotting routine for dos files """ # import dependencies from numpy import loadtxt, sort, array, sum from matplotlib.pyplot import figure, plot, axvline, xlabel, ylabel, ion, title, figure, fill_between, axhline from os import listdir from os.path import isdir ion() # read in data if p0[-1]<>'/': p0+='/' #if 'rel' in units: ef = float(open(p0+'potential').readlines()[3].split()[1]) ef = float(open(p0+'potential').readlines()[3].split()[1]) first=True for i in sort(listdir(p0)): if (((i[:8]=='dos.atom' and 'interpol' not in i) and not interpol) or (interpol and i[:17]=='dos.interpol.atom')) or ('out_ldos.atom' in i and 'out_lmdos.atom' not in i and not interpol) or ('out_ldos.interpol.atom' in i and 'out_lmdos.interpol.atom' and interpol) and not isdir(p0+i): if lmdos: i = i.replace('out_ldos.','out_lmdos.') if not onespin or 'spin'+str(spins) not in i: iatom = i.replace('dos.','').replace('interpol.','').replace('atom','').replace('out_l','').replace('=','').replace('m','').split('_')[0] if atoms==[] or int(iatom) in atoms: tmp = loadtxt(p0+i) print p0+i # set units if 'rel' in units: tmp[:,0] = tmp[:,0]-ef if 'eV' in units: tmp[:,0] = tmp[:,0]*13.6 tmp[:,1:] = tmp[:,1:]/13.6 tmp[:,0] = tmp[:,0]*xscale+xshift tmp[:,1] = tmp[:,1] + yshift if allatoms: sgn = 1 if 'spin2' in i: sgn=-1 # plot dos if totonly: if color=='': if first: if not nofig: figure() plot(tmp[:,0],sgn*tmp[:,1], marker+ls, label=label+str(i), lw=lw, ms=ms) else: if not nofig: figure() if filled: fill_between(tmp[:,0],sgn*tmp[:,1], color=color, label=label) else: plot(tmp[:,0],sgn*tmp[:,1], marker+ls, color=color, label=label, lw=lw, ms=ms) else: if not nofig and sgn==1: figure() if color=='': if lm==[]: if filled: fill_between(tmp[:,0],sgn*tmp[:,1:]) else: plot(tmp[:,0],sgn*tmp[:,1:], marker+ls, lw=lw, ms=ms) else: for ilm in lm: lmname=label+' ' if ilm==1: lmname+='s' if ilm==2: lmname+='p_x' if ilm==3: lmname+='p_y' if ilm==4: lmname+='p_z' if ilm==5: lmname+='d_{x^2-y^2}' if ilm==6: lmname+='d_{xz}' if ilm==7: lmname+='d_{z^2}' if ilm==8: lmname+='d_{yz}' if ilm==9: lmname+='d_{xy}' if ilm==10: lmname+='f_{-3}' if ilm==11: lmname+='f_{-2}' if ilm==12: lmname+='f_{-1}' if ilm==13: lmname+='f_{0}' if ilm==14: lmname+='f_{1}' if ilm==15: lmname+='f_{2}' if ilm==16: lmname+='f_{3}' plot(tmp[:,0],sgn*tmp[:,1+ilm], marker+ls, lw=lw, ms=ms, label=lmname) else: if lm==[]: if filled: fill_between(tmp[:,0],sgn*tmp[:,1:], color=color) else: plot(tmp[:,0],sgn*tmp[:,1:], marker+ls, color=color, lw=lw, ms=ms) else: for ilm in lm: lmname=label+' ' if ilm==1: lmname+='s' if ilm==2: lmname+='p_x' if ilm==3: lmname+='p_y' if ilm==4: lmname+='p_z' if ilm==5: lmname+='d_{x^2-y^2}' if ilm==6: lmname+='d_{xz}' if ilm==7: lmname+='d_{z^2}' if ilm==8: lmname+='d_{yz}' if ilm==9: lmname+='d_{xy}' if ilm==10: lmname+='f_{-3}' if ilm==11: lmname+='f_{-2}' if ilm==12: lmname+='f_{-1}' if ilm==13: lmname+='f_{0}' if ilm==14: lmname+='f_{1}' if ilm==15: lmname+='f_{2}' if ilm==16: lmname+='f_{3}' plot(tmp[:,0],sgn*tmp[:,1+ilm], marker+ls, lw=lw, ms=ms, label=lmname, color=color) title(label+' '+i) #sum data if first: d = tmp d[:,1:]=d[:,1:]*scale first=False else: d[:,1:]+=tmp[:,1:]*scale # set units and axis labels if 'eV' in units: ef = ef*13.6 if 'rel' in units: ef = 0 #if lmdos: # if lm<>[]: # d = d[:,[0,1]+list(array(lm)+1)] # d[:,1] = sum(d[:,2:], axis=1) if lm<>[]: d = d[:,[0,1]+list(array(lm)+1)] d[:,1] = sum(d[:,2:], axis=1) if normalized: d[:,1:] = d[:,1:]/(d[:,1:]).max() xlab = r'E (Ry)' ylab = r'DOS (states/Ry)' if units=='eV': xlab = r'E (eV)' ylab = r'DOS (states/eV)' elif units=='eV_rel': xlab = r'E-E_F (eV)' ylab = r'DOS (states/eV)' elif units=='Ry_rel': xlab = r'E-E_F (Ry)' ylab = r'DOS (states/Ry)' # plot dos if not allatoms: if totonly: if color=='': if xyswitch: plot(d[:,1],d[:,0]+shift, marker+ls, label=label, lw=lw, ms=ms) else: plot(d[:,0]+shift,d[:,1], marker+ls, label=label, lw=lw, ms=ms) else: if xyswitch: if filled: fill_between(d[:,1],d[:,0]+shift, color=color, label=label) else: plot(d[:,1],d[:,0]+shift, marker+ls, color=color, label=label, lw=lw, ms=ms) else: if filled: fill_between(d[:,0]+shift,d[:,1], color=color, label=label) else: plot(d[:,0]+shift,d[:,1], marker+ls, color=color, label=label, lw=lw, ms=ms) else: if color=='': if xyswitch: plot(d[:,1:],d[:,0]+shift, marker+ls, lw=lw, ms=ms) else: plot(d[:,0]+shift,d[:,1:], marker+ls, lw=lw, ms=ms) else: if xyswitch: if filled: fill_between(d[:,1], d[:,0]+shift, color=color) else: plot(d[:,1:],d[:,0]+shift, marker+ls, color=color, lw=lw, ms=ms) else: if filled: fill_between(d[:,0]+shift, d[:,1], color=color) else: plot(d[:,0]+shift,d[:,1:], marker+ls, color=color, lw=lw, ms=ms) title(label) # plot fermi level if not noefline: if color<>'' and efcolor=='': efcolor=color if efcolor=='': if xyswitch: axhline(ef, ls=ls_ef, lw=lw_ef, color='grey') else: axvline(ef, ls=ls_ef, lw=lw_ef, color='grey') else: if xyswitch: axhline(ef, color=efcolor, ls=ls_ef, lw=lw_ef) else: axvline(ef, color=efcolor, ls=ls_ef, lw=lw_ef) # set axis labels if xyswitch: ylabel(xlab) xlabel(ylab) else: xlabel(xlab) ylabel(ylab) if return_data: return d,ef ####################################################################################################### def dispersionplot(p0='./', totonly=True, s=20, ls_ef= ':', lw_ef=1, units='Ry', noefline=False, color='', reload_data=False, clrbar=True, logscale=True, nosave=False, atoms=[], ratios=False, atoms2=[], noscale=False, newfig=False, cmap=None, alpha=1.0, qcomponent=-1, clims=[], xscale=1., raster=True, atoms3=[], alpha_reverse=False, return_data=False, xshift=0, yshift=0): """ plotting routine for dos files """ # import dependencies from numpy import loadtxt, load, save, log, abs, sum, sort, pi, shape from matplotlib.pyplot import figure, plot, axvline, scatter, axhline, xlabel, ylabel, ion, title, colorbar, pcolormesh, cm from os import listdir, getcwd from os.path import isdir, getctime from time import ctime from subprocess import check_output if cmap==None: cmap = cm.viridis if newfig: figure() ion() # read in data if p0[-1]<>'/': p0+='/' ef = float(open(p0+'potential').readlines()[3].split()[1]) alat = float(check_output('grep ALATBASIS inputcard', shell=True).split('=')[1].split()[0]) a0 = 2*pi/alat/0.52918 if noscale: a0 = 1. if reload_data or 'saved_data_dispersion.npy' not in sort(listdir(p0)): first=True first2=True first3=True print 'reading qdos' j = 0 for i in sort(listdir(p0)): if 'qdos.' in i[:5] and not isdir(p0+i): iatom = i.replace('qdos.','').split('.')[0] if atoms==[] or int(iatom) in atoms: j += 1 print j,p0,i tmp = loadtxt(p0+i) tmp[:,2:5] = tmp[:,2:5] if first: d = tmp first=False else: d[:,5:]+=tmp[:,5:] if ratios and (atoms2==[] or int(iatom)): j += 1 print j,p0,i, 'atoms2' tmp = loadtxt(p0+i) tmp[:,2:5] = tmp[:,2:5] if first2: d2 = tmp first2=False else: d2[:,5:]+=tmp[:,5:] if (atoms3==[] or int(iatom) in atoms3) and ratios: j += 1 print j,p0,i, 'atoms3' tmp = loadtxt(p0+i) tmp[:,2:5] = tmp[:,2:5] if first3: d3 = tmp first3=False else: d3[:,5:]+=tmp[:,5:] if not nosave: save(p0+'saved_data_dispersion', d) else: print 'loading data'#,'qdos files created on:',ctime(getctime('qdos.01.1.dat')), '.npy file created on:', ctime(getctime('saved_data_dispersion.npy')) d = load(p0+'saved_data_dispersion.npy') d[:,2:5] = d[:,2:5]*a0 if ratios: d2[:,2:5] = d2[:,2:5]*a0 if ratios: d3[:,2:5] = d3[:,2:5]*a0 # set units and axis labels if 'eV' in units: d[:,0] = d[:,0]*13.6 d[:,5:] = d[:,5:]/13.6 ef = ef*13.6 if 'rel' in units: d[:,0] = d[:,0]-ef ef = 0 if ratios: if 'eV' in units: d2[:,0] = d2[:,0]*13.6 d2[:,5:] = d2[:,5:]/13.6 ef = ef*13.6 if 'rel' in units: d2[:,0] = d2[:,0]-ef ef = 0 ylab = r'E (Ry)' xlab = r'k' if units=='eV': ylab = r'E (eV)' elif units=='eV_rel': ylab = r'E-E_F (eV)' elif units=='Ry_rel': ylab = r'E-E_F (Ry)' # plot dos if totonly: data = abs(sum(d[:,5:], axis=1)) else: data = abs(d[:,5:]) if logscale: data = log(data) x, y = xscale*sum(d[:,2:5], axis=1), d[:,0] if qcomponent==-2: el = len(set(d[:,0])) x = [[i for i in range(len(d)/el)] for j in range(el)] elif qcomponent<>-1: x = xscale*d[:,2:5][:,qcomponent] if xshift != 0: x += xshift if ratios: data = abs(sum(d[:,5:], axis=1)) data2 = abs(sum(d2[:,5:], axis=1)) data = (data-data2)/(data+data2) if yshift != 0: y += yshift colors = cmap(data/data.max()) if ratios and atoms3<>[]: colors[:,-1] = abs(sum(d3[:,5:], axis=1))/abs(sum(d3[:,5:], axis=1)).max() if alpha_reverse: colors[:,-1] = 1 - colors[:,-1] if ratios: scatter(x,y,s=s, lw=0, c=colors, cmap=cmap, rasterized=raster) else: scatter(x,y,c=data, s=s, lw=0, cmap=cmap, alpha=alpha, rasterized=raster) if clims<>[]: clim(clims[0], clims[1]) if clrbar: colorbar() # plot fermi level if not noefline: if color=='': axhline(ef, ls=ls_ef, lw=lw_ef, color='grey') else: axhline(ef, color=color, ls=ls_ef, lw=lw_ef) # set axis labels xlabel(xlab) ylabel(ylab) # print path to title if totonly: title(getcwd()) if return_data: data = abs(sum(d[:,5:], axis=1)) data2 = abs(sum(d2[:,5:], axis=1)) data3 = abs(sum(d3[:,5:], axis=1)) return x, y, data, data2, data3 def FSqdos2D(p0='./', totonly=True, s=20, ls_ef= ':', lw_ef=1, color='', reload_data=False, clrbar=True, atoms=[], ax=None, nosave=False, noalat=False, cmap=cm.jet, noplot=False, return_data=False, pclrmesh=False, logscale=True): """ plotting routine for dos files """ # import dependencies from numpy import loadtxt, load, save, sort, abs, log, sum, pi, linspace from matplotlib.pyplot import figure, plot, axvline, scatter, xlabel, ylabel, title, colorbar, axis, pcolormesh from matplotlib import cm from os import listdir from os.path import isdir from subprocess import check_output # read in data if p0[-1]<>'/': p0+='/' ef = float(open(p0+'potential').readlines()[3].split()[1]) if noalat: a0 = 1. alat = 1. else: alat = float(check_output('grep ALATBASIS inputcard', shell=True).split('=')[1].split()[0]) a0 = 2*pi/alat/0.52918 print a0 if reload_data or 'saved_data_qdos.npy' not in sort(listdir(p0)): first=True print 'reading qdos' j = 0 for i in sort(listdir(p0)): if 'qdos.' in i[:6] and not isdir(p0+i): j += 1 iatom = int(i.replace('qdos.','').split('.')[0]) if atoms==[] or iatom in atoms: tmp = loadtxt(p0+i) tmp[:,2:5] = tmp[:,2:5]*a0 print i, iatom if first: d = tmp first=False else: d[:,5:]+=tmp[:,5:] if not nosave: save(p0+'saved_data_qdos', d) else: print 'loading data' d = load(p0+'saved_data_qdos.npy') xlab = r'kx' ylab = r'ky' if a0<>1.: xlab = r'$k_x (\AA^{-1})$' ylab = r'$k_y (\AA^{-1})$' # plot dos data = abs(sum(d[:,5:], axis=1)) if logscale: data = log(data) x, y = d[:,2], d[:,3] if not noplot: if ax==None: if pclrmesh: lx = len(set(x)) ly = len(set(y)) x = linspace(x.min(), x.max(), lx) y = linspace(y.min(), y.max(), ly) pcolormesh(x,y,data.reshape(lx,ly).T, cmap=cmap) else: scatter(x,y,c=data, s=s, lw=0, cmap=cmap) if clrbar: colorbar() else: ax.scatter(x,y,c=data, lw=0, cmap=cmap) # set axis labels if ax==None: xlabel(xlab) ylabel(ylab) axis('equal') if return_data: return x,y,data PK!<>>*masci_tools/vis/kkr_plot_bandstruc_qdos.pyfrom matplotlib import cm def dosplot(p0='./', totonly=True, color='', label='', marker='', lw=2, ms=5, ls='-', ls_ef= ':', lw_ef=1, units='Ry', noefline=False, interpol=False, allatoms=False, onespin=False, atoms=[], lmdos=False, lm=[], nofig=False, scale=1.0, shift=0, normalized=False, xyswitch=False, efcolor='', return_data=False, xscale=1., xshift = 0.0, yshift = 0.0, filled=False, spins=2): """ plotting routine for dos files """ # import dependencies from numpy import loadtxt, sort, array, sum from matplotlib.pyplot import figure, plot, axvline, xlabel, ylabel, ion, title, figure, fill_between, axhline from os import listdir from os.path import isdir ion() # read in data if p0[-1]<>'/': p0+='/' #if 'rel' in units: ef = float(open(p0+'potential').readlines()[3].split()[1]) ef = float(open(p0+'potential').readlines()[3].split()[1]) first=True for i in sort(listdir(p0)): if (((i[:8]=='dos.atom' and 'interpol' not in i) and not interpol) or (interpol and i[:17]=='dos.interpol.atom')) or ('out_ldos.atom' in i and 'out_lmdos.atom' not in i and not interpol) or ('out_ldos.interpol.atom' in i and 'out_lmdos.interpol.atom' and interpol) and not isdir(p0+i): if lmdos: i = i.replace('out_ldos.','out_lmdos.') if not onespin or 'spin'+str(spins) not in i: iatom = i.replace('dos.','').replace('interpol.','').replace('atom','').replace('out_l','').replace('=','').replace('m','').split('_')[0] if atoms==[] or int(iatom) in atoms: tmp = loadtxt(p0+i) print p0+i # set units if 'rel' in units: tmp[:,0] = tmp[:,0]-ef if 'eV' in units: tmp[:,0] = tmp[:,0]*13.6 tmp[:,1:] = tmp[:,1:]/13.6 tmp[:,0] = tmp[:,0]*xscale+xshift tmp[:,1] = tmp[:,1] + yshift if allatoms: sgn = 1 if 'spin2' in i: sgn=-1 # plot dos if totonly: if color=='': if first: if not nofig: figure() plot(tmp[:,0],sgn*tmp[:,1], marker+ls, label=label+str(i), lw=lw, ms=ms) else: if not nofig: figure() if filled: fill_between(tmp[:,0],sgn*tmp[:,1], color=color, label=label) else: plot(tmp[:,0],sgn*tmp[:,1], marker+ls, color=color, label=label, lw=lw, ms=ms) else: if not nofig and sgn==1: figure() if color=='': if lm==[]: if filled: fill_between(tmp[:,0],sgn*tmp[:,1:]) else: plot(tmp[:,0],sgn*tmp[:,1:], marker+ls, lw=lw, ms=ms) else: for ilm in lm: lmname=label+' ' if ilm==1: lmname+='s' if ilm==2: lmname+='p_x' if ilm==3: lmname+='p_y' if ilm==4: lmname+='p_z' if ilm==5: lmname+='d_{x^2-y^2}' if ilm==6: lmname+='d_{xz}' if ilm==7: lmname+='d_{z^2}' if ilm==8: lmname+='d_{yz}' if ilm==9: lmname+='d_{xy}' if ilm==10: lmname+='f_{-3}' if ilm==11: lmname+='f_{-2}' if ilm==12: lmname+='f_{-1}' if ilm==13: lmname+='f_{0}' if ilm==14: lmname+='f_{1}' if ilm==15: lmname+='f_{2}' if ilm==16: lmname+='f_{3}' plot(tmp[:,0],sgn*tmp[:,1+ilm], marker+ls, lw=lw, ms=ms, label=lmname) else: if lm==[]: if filled: fill_between(tmp[:,0],sgn*tmp[:,1:], color=color) else: plot(tmp[:,0],sgn*tmp[:,1:], marker+ls, color=color, lw=lw, ms=ms) else: for ilm in lm: lmname=label+' ' if ilm==1: lmname+='s' if ilm==2: lmname+='p_x' if ilm==3: lmname+='p_y' if ilm==4: lmname+='p_z' if ilm==5: lmname+='d_{x^2-y^2}' if ilm==6: lmname+='d_{xz}' if ilm==7: lmname+='d_{z^2}' if ilm==8: lmname+='d_{yz}' if ilm==9: lmname+='d_{xy}' if ilm==10: lmname+='f_{-3}' if ilm==11: lmname+='f_{-2}' if ilm==12: lmname+='f_{-1}' if ilm==13: lmname+='f_{0}' if ilm==14: lmname+='f_{1}' if ilm==15: lmname+='f_{2}' if ilm==16: lmname+='f_{3}' plot(tmp[:,0],sgn*tmp[:,1+ilm], marker+ls, lw=lw, ms=ms, label=lmname, color=color) title(label+' '+i) #sum data if first: d = tmp d[:,1:]=d[:,1:]*scale first=False else: d[:,1:]+=tmp[:,1:]*scale # set units and axis labels if 'eV' in units: ef = ef*13.6 if 'rel' in units: ef = 0 #if lmdos: # if lm<>[]: # d = d[:,[0,1]+list(array(lm)+1)] # d[:,1] = sum(d[:,2:], axis=1) if lm<>[]: d = d[:,[0,1]+list(array(lm)+1)] d[:,1] = sum(d[:,2:], axis=1) if normalized: d[:,1:] = d[:,1:]/(d[:,1:]).max() xlab = r'E (Ry)' ylab = r'DOS (states/Ry)' if units=='eV': xlab = r'E (eV)' ylab = r'DOS (states/eV)' elif units=='eV_rel': xlab = r'E-E_F (eV)' ylab = r'DOS (states/eV)' elif units=='Ry_rel': xlab = r'E-E_F (Ry)' ylab = r'DOS (states/Ry)' # plot dos if not allatoms: if totonly: if color=='': if xyswitch: plot(d[:,1],d[:,0]+shift, marker+ls, label=label, lw=lw, ms=ms) else: plot(d[:,0]+shift,d[:,1], marker+ls, label=label, lw=lw, ms=ms) else: if xyswitch: if filled: fill_between(d[:,1],d[:,0]+shift, color=color, label=label) else: plot(d[:,1],d[:,0]+shift, marker+ls, color=color, label=label, lw=lw, ms=ms) else: if filled: fill_between(d[:,0]+shift,d[:,1], color=color, label=label) else: plot(d[:,0]+shift,d[:,1], marker+ls, color=color, label=label, lw=lw, ms=ms) else: if color=='': if xyswitch: plot(d[:,1:],d[:,0]+shift, marker+ls, lw=lw, ms=ms) else: plot(d[:,0]+shift,d[:,1:], marker+ls, lw=lw, ms=ms) else: if xyswitch: if filled: fill_between(d[:,1], d[:,0]+shift, color=color) else: plot(d[:,1:],d[:,0]+shift, marker+ls, color=color, lw=lw, ms=ms) else: if filled: fill_between(d[:,0]+shift, d[:,1], color=color) else: plot(d[:,0]+shift,d[:,1:], marker+ls, color=color, lw=lw, ms=ms) title(label) # plot fermi level if not noefline: if color<>'' and efcolor=='': efcolor=color if efcolor=='': if xyswitch: axhline(ef, ls=ls_ef, lw=lw_ef, color='grey') else: axvline(ef, ls=ls_ef, lw=lw_ef, color='grey') else: if xyswitch: axhline(ef, color=efcolor, ls=ls_ef, lw=lw_ef) else: axvline(ef, color=efcolor, ls=ls_ef, lw=lw_ef) # set axis labels if xyswitch: ylabel(xlab) xlabel(ylab) else: xlabel(xlab) ylabel(ylab) if return_data: return d,ef ####################################################################################################### def dispersionplot(p0='./', totonly=True, s=20, ls_ef= ':', lw_ef=1, units='Ry', noefline=False, color='', reload_data=False, clrbar=True, logscale=True, nosave=False, atoms=[], ratios=False, atoms2=[], noscale=False, newfig=False, cmap=None, alpha=1.0, qcomponent=-1, clims=[], xscale=1., raster=True, atoms3=[], alpha_reverse=False, return_data=False, xshift=0, yshift=0): """ plotting routine for dos files """ # import dependencies from numpy import loadtxt, load, save, log, abs, sum, sort, pi, shape from matplotlib.pyplot import figure, plot, axvline, scatter, axhline, xlabel, ylabel, ion, title, colorbar, pcolormesh, cm from os import listdir, getcwd from os.path import isdir, getctime from time import ctime from subprocess import check_output if cmap==None: cmap = cm.viridis if newfig: figure() ion() # read in data if p0[-1]<>'/': p0+='/' ef = float(open(p0+'potential').readlines()[3].split()[1]) alat = float(check_output('grep ALATBASIS inputcard', shell=True).split('=')[1].split()[0]) a0 = 2*pi/alat/0.52918 if noscale: a0 = 1. if reload_data or 'saved_data_dispersion.npy' not in sort(listdir(p0)): first=True first2=True first3=True print 'reading qdos' j = 0 for i in sort(listdir(p0)): if 'qdos.' in i[:5] and not isdir(p0+i): iatom = i.replace('qdos.','').split('.')[0] if atoms==[] or int(iatom) in atoms: j += 1 print j,p0,i tmp = loadtxt(p0+i) tmp[:,2:5] = tmp[:,2:5] if first: d = tmp first=False else: d[:,5:]+=tmp[:,5:] if ratios and (atoms2==[] or int(iatom)): j += 1 print j,p0,i, 'atoms2' tmp = loadtxt(p0+i) tmp[:,2:5] = tmp[:,2:5] if first2: d2 = tmp first2=False else: d2[:,5:]+=tmp[:,5:] if (atoms3==[] or int(iatom) in atoms3) and ratios: j += 1 print j,p0,i, 'atoms3' tmp = loadtxt(p0+i) tmp[:,2:5] = tmp[:,2:5] if first3: d3 = tmp first3=False else: d3[:,5:]+=tmp[:,5:] if not nosave: save(p0+'saved_data_dispersion', d) else: print 'loading data'#,'qdos files created on:',ctime(getctime('qdos.01.1.dat')), '.npy file created on:', ctime(getctime('saved_data_dispersion.npy')) d = load(p0+'saved_data_dispersion.npy') d[:,2:5] = d[:,2:5]*a0 if ratios: d2[:,2:5] = d2[:,2:5]*a0 if ratios: d3[:,2:5] = d3[:,2:5]*a0 # set units and axis labels if 'eV' in units: d[:,0] = d[:,0]*13.6 d[:,5:] = d[:,5:]/13.6 ef = ef*13.6 if 'rel' in units: d[:,0] = d[:,0]-ef ef = 0 if ratios: if 'eV' in units: d2[:,0] = d2[:,0]*13.6 d2[:,5:] = d2[:,5:]/13.6 ef = ef*13.6 if 'rel' in units: d2[:,0] = d2[:,0]-ef ef = 0 ylab = r'E (Ry)' xlab = r'k' if units=='eV': ylab = r'E (eV)' elif units=='eV_rel': ylab = r'E-E_F (eV)' elif units=='Ry_rel': ylab = r'E-E_F (Ry)' # plot dos if totonly: data = abs(sum(d[:,5:], axis=1)) else: data = abs(d[:,5:]) if logscale: data = log(data) x, y = xscale*sum(d[:,2:5], axis=1), d[:,0] if qcomponent==-2: el = len(set(d[:,0])) x = [[i for i in range(len(d)/el)] for j in range(el)] elif qcomponent<>-1: x = xscale*d[:,2:5][:,qcomponent] if xshift != 0: x += xshift if ratios: data = abs(sum(d[:,5:], axis=1)) data2 = abs(sum(d2[:,5:], axis=1)) data = (data-data2)/(data+data2) if yshift != 0: y += yshift colors = cmap(data/data.max()) if ratios and atoms3<>[]: colors[:,-1] = abs(sum(d3[:,5:], axis=1))/abs(sum(d3[:,5:], axis=1)).max() if alpha_reverse: colors[:,-1] = 1 - colors[:,-1] if ratios: scatter(x,y,s=s, lw=0, c=colors, cmap=cmap, rasterized=raster) else: scatter(x,y,c=data, s=s, lw=0, cmap=cmap, alpha=alpha, rasterized=raster) if clims<>[]: clim(clims[0], clims[1]) if clrbar: colorbar() # plot fermi level if not noefline: if color=='': axhline(ef, ls=ls_ef, lw=lw_ef, color='grey') else: axhline(ef, color=color, ls=ls_ef, lw=lw_ef) # set axis labels xlabel(xlab) ylabel(ylab) # print path to title if totonly: title(getcwd()) if return_data: data = abs(sum(d[:,5:], axis=1)) data2 = abs(sum(d2[:,5:], axis=1)) data3 = abs(sum(d3[:,5:], axis=1)) return x, y, data, data2, data3 def FSqdos2D(p0='./', totonly=True, s=20, ls_ef= ':', lw_ef=1, color='', reload_data=False, clrbar=True, atoms=[], ax=None, nosave=False, noalat=False, cmap=cm.jet, noplot=False, return_data=False, pclrmesh=False, logscale=True): """ plotting routine for dos files """ # import dependencies from numpy import loadtxt, load, save, sort, abs, log, sum, pi, linspace from matplotlib.pyplot import figure, plot, axvline, scatter, xlabel, ylabel, title, colorbar, axis, pcolormesh from matplotlib import cm from os import listdir from os.path import isdir from subprocess import check_output # read in data if p0[-1]<>'/': p0+='/' ef = float(open(p0+'potential').readlines()[3].split()[1]) if noalat: a0 = 1. alat = 1. else: alat = float(check_output('grep ALATBASIS inputcard', shell=True).split('=')[1].split()[0]) a0 = 2*pi/alat/0.52918 print a0 if reload_data or 'saved_data_qdos.npy' not in sort(listdir(p0)): first=True print 'reading qdos' j = 0 for i in sort(listdir(p0)): if 'qdos.' in i[:6] and not isdir(p0+i): j += 1 iatom = int(i.replace('qdos.','').split('.')[0]) if atoms==[] or iatom in atoms: tmp = loadtxt(p0+i) tmp[:,2:5] = tmp[:,2:5]*a0 print i, iatom if first: d = tmp first=False else: d[:,5:]+=tmp[:,5:] if not nosave: save(p0+'saved_data_qdos', d) else: print 'loading data' d = load(p0+'saved_data_qdos.npy') xlab = r'kx' ylab = r'ky' if a0<>1.: xlab = r'$k_x (\AA^{-1})$' ylab = r'$k_y (\AA^{-1})$' # plot dos data = abs(sum(d[:,5:], axis=1)) if logscale: data = log(data) x, y = d[:,2], d[:,3] if not noplot: if ax==None: if pclrmesh: lx = len(set(x)) ly = len(set(y)) x = linspace(x.min(), x.max(), lx) y = linspace(y.min(), y.max(), ly) pcolormesh(x,y,data.reshape(lx,ly).T, cmap=cmap) else: scatter(x,y,c=data, s=s, lw=0, cmap=cmap) if clrbar: colorbar() else: ax.scatter(x,y,c=data, lw=0, cmap=cmap) # set axis labels if ax==None: xlabel(xlab) ylabel(ylab) axis('equal') if return_data: return x,y,data PK!<>>masci_tools/vis/kkr_plot_dos.pyfrom matplotlib import cm def dosplot(p0='./', totonly=True, color='', label='', marker='', lw=2, ms=5, ls='-', ls_ef= ':', lw_ef=1, units='Ry', noefline=False, interpol=False, allatoms=False, onespin=False, atoms=[], lmdos=False, lm=[], nofig=False, scale=1.0, shift=0, normalized=False, xyswitch=False, efcolor='', return_data=False, xscale=1., xshift = 0.0, yshift = 0.0, filled=False, spins=2): """ plotting routine for dos files """ # import dependencies from numpy import loadtxt, sort, array, sum from matplotlib.pyplot import figure, plot, axvline, xlabel, ylabel, ion, title, figure, fill_between, axhline from os import listdir from os.path import isdir ion() # read in data if p0[-1]<>'/': p0+='/' #if 'rel' in units: ef = float(open(p0+'potential').readlines()[3].split()[1]) ef = float(open(p0+'potential').readlines()[3].split()[1]) first=True for i in sort(listdir(p0)): if (((i[:8]=='dos.atom' and 'interpol' not in i) and not interpol) or (interpol and i[:17]=='dos.interpol.atom')) or ('out_ldos.atom' in i and 'out_lmdos.atom' not in i and not interpol) or ('out_ldos.interpol.atom' in i and 'out_lmdos.interpol.atom' and interpol) and not isdir(p0+i): if lmdos: i = i.replace('out_ldos.','out_lmdos.') if not onespin or 'spin'+str(spins) not in i: iatom = i.replace('dos.','').replace('interpol.','').replace('atom','').replace('out_l','').replace('=','').replace('m','').split('_')[0] if atoms==[] or int(iatom) in atoms: tmp = loadtxt(p0+i) print p0+i # set units if 'rel' in units: tmp[:,0] = tmp[:,0]-ef if 'eV' in units: tmp[:,0] = tmp[:,0]*13.6 tmp[:,1:] = tmp[:,1:]/13.6 tmp[:,0] = tmp[:,0]*xscale+xshift tmp[:,1] = tmp[:,1] + yshift if allatoms: sgn = 1 if 'spin2' in i: sgn=-1 # plot dos if totonly: if color=='': if first: if not nofig: figure() plot(tmp[:,0],sgn*tmp[:,1], marker+ls, label=label+str(i), lw=lw, ms=ms) else: if not nofig: figure() if filled: fill_between(tmp[:,0],sgn*tmp[:,1], color=color, label=label) else: plot(tmp[:,0],sgn*tmp[:,1], marker+ls, color=color, label=label, lw=lw, ms=ms) else: if not nofig and sgn==1: figure() if color=='': if lm==[]: if filled: fill_between(tmp[:,0],sgn*tmp[:,1:]) else: plot(tmp[:,0],sgn*tmp[:,1:], marker+ls, lw=lw, ms=ms) else: for ilm in lm: lmname=label+' ' if ilm==1: lmname+='s' if ilm==2: lmname+='p_x' if ilm==3: lmname+='p_y' if ilm==4: lmname+='p_z' if ilm==5: lmname+='d_{x^2-y^2}' if ilm==6: lmname+='d_{xz}' if ilm==7: lmname+='d_{z^2}' if ilm==8: lmname+='d_{yz}' if ilm==9: lmname+='d_{xy}' if ilm==10: lmname+='f_{-3}' if ilm==11: lmname+='f_{-2}' if ilm==12: lmname+='f_{-1}' if ilm==13: lmname+='f_{0}' if ilm==14: lmname+='f_{1}' if ilm==15: lmname+='f_{2}' if ilm==16: lmname+='f_{3}' plot(tmp[:,0],sgn*tmp[:,1+ilm], marker+ls, lw=lw, ms=ms, label=lmname) else: if lm==[]: if filled: fill_between(tmp[:,0],sgn*tmp[:,1:], color=color) else: plot(tmp[:,0],sgn*tmp[:,1:], marker+ls, color=color, lw=lw, ms=ms) else: for ilm in lm: lmname=label+' ' if ilm==1: lmname+='s' if ilm==2: lmname+='p_x' if ilm==3: lmname+='p_y' if ilm==4: lmname+='p_z' if ilm==5: lmname+='d_{x^2-y^2}' if ilm==6: lmname+='d_{xz}' if ilm==7: lmname+='d_{z^2}' if ilm==8: lmname+='d_{yz}' if ilm==9: lmname+='d_{xy}' if ilm==10: lmname+='f_{-3}' if ilm==11: lmname+='f_{-2}' if ilm==12: lmname+='f_{-1}' if ilm==13: lmname+='f_{0}' if ilm==14: lmname+='f_{1}' if ilm==15: lmname+='f_{2}' if ilm==16: lmname+='f_{3}' plot(tmp[:,0],sgn*tmp[:,1+ilm], marker+ls, lw=lw, ms=ms, label=lmname, color=color) title(label+' '+i) #sum data if first: d = tmp d[:,1:]=d[:,1:]*scale first=False else: d[:,1:]+=tmp[:,1:]*scale # set units and axis labels if 'eV' in units: ef = ef*13.6 if 'rel' in units: ef = 0 #if lmdos: # if lm<>[]: # d = d[:,[0,1]+list(array(lm)+1)] # d[:,1] = sum(d[:,2:], axis=1) if lm<>[]: d = d[:,[0,1]+list(array(lm)+1)] d[:,1] = sum(d[:,2:], axis=1) if normalized: d[:,1:] = d[:,1:]/(d[:,1:]).max() xlab = r'E (Ry)' ylab = r'DOS (states/Ry)' if units=='eV': xlab = r'E (eV)' ylab = r'DOS (states/eV)' elif units=='eV_rel': xlab = r'E-E_F (eV)' ylab = r'DOS (states/eV)' elif units=='Ry_rel': xlab = r'E-E_F (Ry)' ylab = r'DOS (states/Ry)' # plot dos if not allatoms: if totonly: if color=='': if xyswitch: plot(d[:,1],d[:,0]+shift, marker+ls, label=label, lw=lw, ms=ms) else: plot(d[:,0]+shift,d[:,1], marker+ls, label=label, lw=lw, ms=ms) else: if xyswitch: if filled: fill_between(d[:,1],d[:,0]+shift, color=color, label=label) else: plot(d[:,1],d[:,0]+shift, marker+ls, color=color, label=label, lw=lw, ms=ms) else: if filled: fill_between(d[:,0]+shift,d[:,1], color=color, label=label) else: plot(d[:,0]+shift,d[:,1], marker+ls, color=color, label=label, lw=lw, ms=ms) else: if color=='': if xyswitch: plot(d[:,1:],d[:,0]+shift, marker+ls, lw=lw, ms=ms) else: plot(d[:,0]+shift,d[:,1:], marker+ls, lw=lw, ms=ms) else: if xyswitch: if filled: fill_between(d[:,1], d[:,0]+shift, color=color) else: plot(d[:,1:],d[:,0]+shift, marker+ls, color=color, lw=lw, ms=ms) else: if filled: fill_between(d[:,0]+shift, d[:,1], color=color) else: plot(d[:,0]+shift,d[:,1:], marker+ls, color=color, lw=lw, ms=ms) title(label) # plot fermi level if not noefline: if color<>'' and efcolor=='': efcolor=color if efcolor=='': if xyswitch: axhline(ef, ls=ls_ef, lw=lw_ef, color='grey') else: axvline(ef, ls=ls_ef, lw=lw_ef, color='grey') else: if xyswitch: axhline(ef, color=efcolor, ls=ls_ef, lw=lw_ef) else: axvline(ef, color=efcolor, ls=ls_ef, lw=lw_ef) # set axis labels if xyswitch: ylabel(xlab) xlabel(ylab) else: xlabel(xlab) ylabel(ylab) if return_data: return d,ef ####################################################################################################### def dispersionplot(p0='./', totonly=True, s=20, ls_ef= ':', lw_ef=1, units='Ry', noefline=False, color='', reload_data=False, clrbar=True, logscale=True, nosave=False, atoms=[], ratios=False, atoms2=[], noscale=False, newfig=False, cmap=None, alpha=1.0, qcomponent=-1, clims=[], xscale=1., raster=True, atoms3=[], alpha_reverse=False, return_data=False, xshift=0, yshift=0): """ plotting routine for dos files """ # import dependencies from numpy import loadtxt, load, save, log, abs, sum, sort, pi, shape from matplotlib.pyplot import figure, plot, axvline, scatter, axhline, xlabel, ylabel, ion, title, colorbar, pcolormesh, cm from os import listdir, getcwd from os.path import isdir, getctime from time import ctime from subprocess import check_output if cmap==None: cmap = cm.viridis if newfig: figure() ion() # read in data if p0[-1]<>'/': p0+='/' ef = float(open(p0+'potential').readlines()[3].split()[1]) alat = float(check_output('grep ALATBASIS inputcard', shell=True).split('=')[1].split()[0]) a0 = 2*pi/alat/0.52918 if noscale: a0 = 1. if reload_data or 'saved_data_dispersion.npy' not in sort(listdir(p0)): first=True first2=True first3=True print 'reading qdos' j = 0 for i in sort(listdir(p0)): if 'qdos.' in i[:5] and not isdir(p0+i): iatom = i.replace('qdos.','').split('.')[0] if atoms==[] or int(iatom) in atoms: j += 1 print j,p0,i tmp = loadtxt(p0+i) tmp[:,2:5] = tmp[:,2:5] if first: d = tmp first=False else: d[:,5:]+=tmp[:,5:] if ratios and (atoms2==[] or int(iatom)): j += 1 print j,p0,i, 'atoms2' tmp = loadtxt(p0+i) tmp[:,2:5] = tmp[:,2:5] if first2: d2 = tmp first2=False else: d2[:,5:]+=tmp[:,5:] if (atoms3==[] or int(iatom) in atoms3) and ratios: j += 1 print j,p0,i, 'atoms3' tmp = loadtxt(p0+i) tmp[:,2:5] = tmp[:,2:5] if first3: d3 = tmp first3=False else: d3[:,5:]+=tmp[:,5:] if not nosave: save(p0+'saved_data_dispersion', d) else: print 'loading data'#,'qdos files created on:',ctime(getctime('qdos.01.1.dat')), '.npy file created on:', ctime(getctime('saved_data_dispersion.npy')) d = load(p0+'saved_data_dispersion.npy') d[:,2:5] = d[:,2:5]*a0 if ratios: d2[:,2:5] = d2[:,2:5]*a0 if ratios: d3[:,2:5] = d3[:,2:5]*a0 # set units and axis labels if 'eV' in units: d[:,0] = d[:,0]*13.6 d[:,5:] = d[:,5:]/13.6 ef = ef*13.6 if 'rel' in units: d[:,0] = d[:,0]-ef ef = 0 if ratios: if 'eV' in units: d2[:,0] = d2[:,0]*13.6 d2[:,5:] = d2[:,5:]/13.6 ef = ef*13.6 if 'rel' in units: d2[:,0] = d2[:,0]-ef ef = 0 ylab = r'E (Ry)' xlab = r'k' if units=='eV': ylab = r'E (eV)' elif units=='eV_rel': ylab = r'E-E_F (eV)' elif units=='Ry_rel': ylab = r'E-E_F (Ry)' # plot dos if totonly: data = abs(sum(d[:,5:], axis=1)) else: data = abs(d[:,5:]) if logscale: data = log(data) x, y = xscale*sum(d[:,2:5], axis=1), d[:,0] if qcomponent==-2: el = len(set(d[:,0])) x = [[i for i in range(len(d)/el)] for j in range(el)] elif qcomponent<>-1: x = xscale*d[:,2:5][:,qcomponent] if xshift != 0: x += xshift if ratios: data = abs(sum(d[:,5:], axis=1)) data2 = abs(sum(d2[:,5:], axis=1)) data = (data-data2)/(data+data2) if yshift != 0: y += yshift colors = cmap(data/data.max()) if ratios and atoms3<>[]: colors[:,-1] = abs(sum(d3[:,5:], axis=1))/abs(sum(d3[:,5:], axis=1)).max() if alpha_reverse: colors[:,-1] = 1 - colors[:,-1] if ratios: scatter(x,y,s=s, lw=0, c=colors, cmap=cmap, rasterized=raster) else: scatter(x,y,c=data, s=s, lw=0, cmap=cmap, alpha=alpha, rasterized=raster) if clims<>[]: clim(clims[0], clims[1]) if clrbar: colorbar() # plot fermi level if not noefline: if color=='': axhline(ef, ls=ls_ef, lw=lw_ef, color='grey') else: axhline(ef, color=color, ls=ls_ef, lw=lw_ef) # set axis labels xlabel(xlab) ylabel(ylab) # print path to title if totonly: title(getcwd()) if return_data: data = abs(sum(d[:,5:], axis=1)) data2 = abs(sum(d2[:,5:], axis=1)) data3 = abs(sum(d3[:,5:], axis=1)) return x, y, data, data2, data3 def FSqdos2D(p0='./', totonly=True, s=20, ls_ef= ':', lw_ef=1, color='', reload_data=False, clrbar=True, atoms=[], ax=None, nosave=False, noalat=False, cmap=cm.jet, noplot=False, return_data=False, pclrmesh=False, logscale=True): """ plotting routine for dos files """ # import dependencies from numpy import loadtxt, load, save, sort, abs, log, sum, pi, linspace from matplotlib.pyplot import figure, plot, axvline, scatter, xlabel, ylabel, title, colorbar, axis, pcolormesh from matplotlib import cm from os import listdir from os.path import isdir from subprocess import check_output # read in data if p0[-1]<>'/': p0+='/' ef = float(open(p0+'potential').readlines()[3].split()[1]) if noalat: a0 = 1. alat = 1. else: alat = float(check_output('grep ALATBASIS inputcard', shell=True).split('=')[1].split()[0]) a0 = 2*pi/alat/0.52918 print a0 if reload_data or 'saved_data_qdos.npy' not in sort(listdir(p0)): first=True print 'reading qdos' j = 0 for i in sort(listdir(p0)): if 'qdos.' in i[:6] and not isdir(p0+i): j += 1 iatom = int(i.replace('qdos.','').split('.')[0]) if atoms==[] or iatom in atoms: tmp = loadtxt(p0+i) tmp[:,2:5] = tmp[:,2:5]*a0 print i, iatom if first: d = tmp first=False else: d[:,5:]+=tmp[:,5:] if not nosave: save(p0+'saved_data_qdos', d) else: print 'loading data' d = load(p0+'saved_data_qdos.npy') xlab = r'kx' ylab = r'ky' if a0<>1.: xlab = r'$k_x (\AA^{-1})$' ylab = r'$k_y (\AA^{-1})$' # plot dos data = abs(sum(d[:,5:], axis=1)) if logscale: data = log(data) x, y = d[:,2], d[:,3] if not noplot: if ax==None: if pclrmesh: lx = len(set(x)) ly = len(set(y)) x = linspace(x.min(), x.max(), lx) y = linspace(y.min(), y.max(), ly) pcolormesh(x,y,data.reshape(lx,ly).T, cmap=cmap) else: scatter(x,y,c=data, s=s, lw=0, cmap=cmap) if clrbar: colorbar() else: ax.scatter(x,y,c=data, lw=0, cmap=cmap) # set axis labels if ax==None: xlabel(xlab) ylabel(ylab) axis('equal') if return_data: return x,y,data PK!H2 2 $masci_tools/vis/kkr_plot_shapefun.py# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), 2018 Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # # This file is part of the Masci-tools package. # # (Material science tools) # # # # The code is hosted on GitHub at https://github.com/judftteam/masci-tools # # For further information on the license, see the LICENSE.txt file # # # ############################################################################### def plot_shapefun(pos, out, mode): """ Creates a simple matplotlib image to show the shapefunctions given it's positions in the unit cell, the atoms's vertices in `ut` and the plotting mode :author: Philipp Ruessmann :param pos: positions of the centers of the cells :param verts: array of vertices of the shapefunction (outlines of shapes) :param mode: 'all' or 'single' determines whether or not all shapes are combined in a single figure or plotted as individual figures :returns ax: return the axis in which the plot was done (useful to pass to 'change_zoom' and 'zoom_in' functions of this module """ import matplotlib.pyplot as plt from mpl_toolkits.mplot3d import Axes3D from numpy import array, shape if mode=='all': fig = plt.figure() ax = fig.add_subplot(111, projection='3d') Natm = len(pos) for j in range(1,Natm+1): if mode=='single': fig = plt.figure() ax = fig.add_subplot(111, projection='3d') for i in out.keys(): if i[0]==j: linecolor = 'r' if j in [2,3,6,7]: linecolor='b' d = array(out[i]) if len(shape(pos))>1 and len(pos)>2 and mode=='all': dx, dy, dz = pos[j-1,0], pos[j-1,1], pos[j-1,2] else: dx, dy, dz = 0, 0, 0 ax.plot(d[:,0]+dx,d[:,1]+dy,d[:,2]+dz,linecolor) if mode=='all': xy_scale = 1 scale = 1 ax.set_xlim(-scale*xy_scale,scale*xy_scale) ax.set_ylim(-scale*xy_scale,scale*xy_scale) ax.set_zlim(-scale,scale) return ax def change_zoom(ax, zoom_range, center=[0,0,0]): """ Change the zoom of a 3d plot :author: Philipp Ruessmann :param ax: axis which is zoomed :param zoom_range: range to which the image is zoomed, total range from center-zoom_range to center+zoom_range :param center: center of the zoomed region (optional, defaults to origin) """ ax.set_xlim(center[0]-zoom_range,center[0]+zoom_range) ax.set_ylim(center[1]-zoom_range,center[1]+zoom_range) ax.set_zlim(center[2]-zoom_range,center[2]+zoom_range) def zoom_in(ax, atm, pos, zoom_range=10): """ Zoom into shapefun of a single atom :author: Philipp Ruessmann :param ax: axis in which shapefun plot is found :param atm: atom index whose shapefunction is zoomed :param pos: array of positions of centers of the shapes (needed to shift center of zommed region to correct atom :param zoom_range: range of the zoomed region (optional, defaults to 10) """ center = pos[atm-1] print 'zoom in to atom', atm, ':', center change_zoom(ax, zoom_range, center) PK!^{ 11masci_tools/vis/plot_methods.py# -*- coding: utf-8 -*- ############################################################################### # Copyright (c), Forschungszentrum Jülich GmbH, IAS-1/PGI-1, Germany. # # All rights reserved. # # This file is part of the Masci-tools package. # # (Material science tools) # # # # The code is hosted on GitHub at https://github.com/judftteam/masci-tools # # For further information on the license, see the LICENSE.txt file # # For further information please visit http://www.flapw.de or # # # ############################################################################### """ In this module are plot routines collected to create default plots out of certain ouput nodes from certain workflows with matplot lib. Comment: Do not use any aiida methods, otherwise the methods in here can become tricky to use inside a virtual environment. Make the user extract thing out of aiida objects before hand or write something on top. Since usually parameter nodes, or files are ploted, parse a dict or filepath. """ # TODO but allow to optional parse information for saving and title, # (that user can put pks or structure formulas in there) # Write/export data to file for all methods import re import os import numpy as np import matplotlib.pyplot as pp import matplotlib.mlab as mlab from matplotlib.patches import Rectangle from cycler import cycler from masci_tools.vis import * # import all global variables ############################################################################### ################ GLOBAL MODULE VARIABLES setting properties ################### ############################################################################### # maintain this and set method for them # convention they are the property ending with '_g' # TODO: There is prob a better way to do this, gff go with classes, # currenlty things blow up a bit... # figure properties title_fontsize_g = 16 figsize_g = (8, 6) dpi_g = 80 facecolor_g = 'w' edgecolor_g = 'k' # axis properties alpha_g = 1 axis_linewidth_g = 1.5 use_axis_fromatter_g = False # plot properties linewidth_g = 2.0 markersize_g = 4.0 # x, y label labelfonstsize_g = 15 # ticks ticklabelsizex_g = 14 ticklabelsizey_g = 14 tick_paramsx_g = {'size' : 4.0, 'width' : 1.0, 'labelsize' : ticklabelsizex_g, 'length' : 5} tick_paramsy_g = {'size' : 4.0, 'width' : 1.0, 'labelsize' : ticklabelsizey_g, 'length' : 5} # legend properties legend_g = False # save all plots? save_plots_g = False# True save_format_g = 'png'#'pdf' tightlayout_g = False show_g = True # write data to file save_raw_plot_data_g = False raw_plot_data_format_g = 'txt' ############## def set_plot_defaults(title_fontsize = 16, linewidth = 2.0, markersize = 4.0, labelfonstsize = 15, ticklabelsize = 14, axis_linewidth = 2.0, tick_paramsx = {'size' : 4.0, 'width' : 1.0, 'labelsize' : ticklabelsizex_g, 'length' : 5}, tick_paramsy = {'size' : 4.0, 'width' : 1.0, 'labelsize' : ticklabelsizey_g, 'length' : 5}, figsize = (8, 6), save_plots = False, #True, save_format = 'pdf', legend=True, save_raw_plot_data=False, raw_plot_data_format='txt', show = True, use_axis_fromatter=True, **kwargs): """ Try to use this to set some global default values. Set some evironment variable with or global variables. """ global linewidth_g, markersize_g, labelfonstsize_g, title_fontsize_g, axis_linewidth_g global ticklabelsize_g, tick_paramsx_g, tick_paramsy_g, save_plots_g, save_format_g, legend_g, figsize_g global raw_plot_data_format_g, save_raw_plot_data_g, show_g, use_axis_fromatter_g title_fontsize_g = title_fontsize # plot properties linewidth_g = linewidth markersize_g = markersize axis_linewidth_g = axis_linewidth use_axis_fromatter_g = use_axis_fromatter # x, y label labelfonstsize_g = labelfonstsize # ticks ticklabelsize_g = ticklabelsize tick_paramsx_g.update(tick_paramsx) tick_paramsy_g.update(tick_paramsy) # save all plots? save_plots_g = save_plots save_format_g = save_format #print markersize_g legend_g = legend figsize_g = figsize #save/export data save_raw_plot_data_g = save_raw_plot_data raw_plot_data_format_g = raw_plot_data_format # TODO generalilze # for kwarg in kwargs: # set_global(val) show_g = show ############################################################################### ########################## general plot routines ############################## ############################################################################### def single_scatterplot(ydata, xdata, xlabel, ylabel, title, plotlabel ='scatterplot', linestyle='-', marker='o', limits=[None, None], saveas ='scatterplot', color='k', scale=[None, None], axis=None, xerr=None, yerr=None, markersize=markersize_g, **kwargs): """ Create a standard scatter plot (this should be flexible enough) to do all the basic plots. """ if axis: ax = axis else: fig = pp.figure(num=None, figsize=figsize_g, dpi=dpi_g, facecolor=facecolor_g, edgecolor=edgecolor_g) ax = fig.add_subplot(111) for axis in ['top','bottom','left','right']: ax.spines[axis].set_linewidth(axis_linewidth_g) ax.set_title(title, fontsize=title_fontsize_g, alpha=alpha_g, ha='center') ax.set_xlabel(xlabel, fontsize=labelfonstsize_g) ax.set_ylabel(ylabel, fontsize=labelfonstsize_g) ax.yaxis.set_tick_params(size = tick_paramsy_g.get('size', 4.0), width = tick_paramsy_g.get('width', 1.0), labelsize = tick_paramsy_g.get('labelsize', 14), length = tick_paramsy_g.get('length', 5)) ax.xaxis.set_tick_params(size = tick_paramsx_g.get('size', 4.0), width = tick_paramsx_g.get('width', 1.0), labelsize = tick_paramsx_g.get('labelsize', 14), length = tick_paramsx_g.get('length', 5)) if use_axis_fromatter_g: ax.yaxis.get_major_formatter().set_powerlimits((0, 3)) ax.yaxis.get_major_formatter().set_useOffset(False) ax.xaxis.get_major_formatter().set_powerlimits((0, 3)) ax.xaxis.get_major_formatter().set_useOffset(False) #ax.xaxis.set_major_formatter(DateFormatter("%b %y")) #if yerr or xerr: # p1 = ax.errorbar(xdata, ydata, linetyp, label=plotlabel, color=color, # linewidth=linewidth_g, markersize=markersize_g, yerr=yerr, xerr=xerr) #else: # p1 = ax.plot(xdata, ydata, linetyp, label=plotlabel, color=color, # linewidth=linewidth_g, markersize=markersize_g) # TODO customizable error bars fmt='o', ecolor='g', capthick=2, ... # there the if is prob better... p1 = ax.errorbar(xdata, ydata, linestyle=linestyle, label=plotlabel, color=color, linewidth=linewidth_g, marker=marker, markersize=markersize, yerr=yerr, xerr=xerr, **kwargs) if scale: if scale[0]: ax.set_xscale(scale[0]) if scale[1]: ax.set_yscale(scale[1]) if limits: if limits[0]: xmin = limits[0][0] xmax = limits[0][1] ax.set_xlim(xmin, xmax) if limits[1]: ymin = limits[1][0] ymax = limits[1][1] ax.set_ylim(ymin, ymax) if save_plots_g: savefilename = '{}.{}'.format(saveas, save_format_g) print('save plot to: {}'.format(savefilename)) pp.savefig(savefilename, format=save_format_g, transparent=True) elif show_g: pp.show() else: pass return ax def multiple_scatterplots(ydata, xdata, xlabel, ylabel, title, plot_labels=None, linestyle='-', marker='o', markersize=markersize_g, legend=legend_g, legend_option={}, saveas='mscatterplot', limits=[None, None], scale=[None, None], axis=None, xerr=None, yerr=None, colors=[], linewidth=[], xticks=[], **kwargs): """ Create a standard scatter plot (this should be flexible enough) to do all the basic plots. """ nplots = len(ydata) if not (nplots==len(xdata)): # todo check dimention not len, without moving to special datatype. print('ydata and xdata must have the same dimension') return # TODO allow plotlabels to have different dimension pl =[] if axis: ax = axis else: fig = pp.figure(num=None, figsize=figsize_g, dpi=dpi_g, facecolor=facecolor_g, edgecolor=edgecolor_g) ax = fig.add_subplot(111) for axis in ['top','bottom','left','right']: ax.spines[axis].set_linewidth(axis_linewidth_g) ax.set_title(title, fontsize=title_fontsize_g, alpha=alpha_g, ha='center') ax.set_xlabel(xlabel, fontsize=labelfonstsize_g) ax.set_ylabel(ylabel, fontsize=labelfonstsize_g) ax.yaxis.set_tick_params(size = tick_paramsy_g.get('size', 4.0), width = tick_paramsy_g.get('width', 1.0), labelsize = tick_paramsy_g.get('labelsize', 14), length = tick_paramsy_g.get('length', 5)) ax.xaxis.set_tick_params(size = tick_paramsx_g.get('size', 4.0), width = tick_paramsx_g.get('width', 1.0), labelsize = tick_paramsx_g.get('labelsize', 14), length = tick_paramsx_g.get('length', 5)) if len(xticks)!=0: ax.xaxis.set_ticks(xticks[0]) ax.xaxis.set_ticklabels(xticks[1]) if use_axis_fromatter_g: ax.yaxis.get_major_formatter().set_powerlimits((0, 3)) ax.yaxis.get_major_formatter().set_useOffset(False) ax.xaxis.get_major_formatter().set_powerlimits((0, 3)) ax.xaxis.get_major_formatter().set_useOffset(False) # TODO good checks for input and setting of internals before plotting # allow all arguments as value then use for all or as lists with the righ length. for i, data in enumerate(ydata): if isinstance(yerr, list): try: yerrt = yerr[i] except KeyError: yerrt = yerr[0] else: yerrt = yerr if isinstance(xerr, list): try: xerrt = xerr[i] except KeyError: xerrt = xerr[0] else: xerrt = xerr if colors: color = colors[i] else: color = None if not linewidth: linewidth_p = linewidth_g else: linewidth_p = linewidth[i] if isinstance(linestyle, list): linestyle_t = linestyle[i] else: linestyle_t = linestyle if isinstance(marker, list): marker_t = marker[i] else: marker_t = marker if isinstance(markersize, list): markersize_t = markersize[i] else: markersize_t = markersize_g if plot_labels is None: plot_label = '' else: plot_label = plot_labels[i] p1 = ax.errorbar(xdata[i], data, linestyle=linestyle_t, label=plot_label, linewidth=linewidth_p, marker=marker_t, markersize=markersize_t, yerr=yerrt, xerr=xerrt, color=color, **kwargs) if scale: if scale[0]: ax.set_xscale(scale[0]) if scale[1]: ax.set_yscale(scale[1]) if limits: if limits[0]: xmin = limits[0][0] xmax = limits[0][1] ax.set_xlim(xmin, xmax) if limits[1]: ymin = limits[1][0] ymax = limits[1][1] ax.set_ylim(ymin, ymax) #TODO nice legend if legend: #print legend #{anchor, title, fontsize, linewith, borderaxespad} # defaults 'anchor' : (0.75, 0.97), 'title' : 'Legend', 'fontsize' : 17, 'linewith' : 1.5, 'borderaxespad' : }, legends_defaults = {'bbox_to_anchor' : (0.65, 0.97), 'fontsize' : 16, 'linewidth' : 3.0, 'borderaxespad' : 0 , 'loc' : 2, 'fancybox' : True} #'title' : 'Legend', loptions = legends_defaults.copy() loptions.update(legend_option) linewidth = loptions.pop('linewidth', 1.5) #title_font_size = loptions.pop('title_font_size', 15) leg = ax.legend(**loptions)#bbox_to_anchor=loptions['anchor'],loc=loptions['loc'], title=legend_title, borderaxespad=0., fancybox=True) leg.get_frame().set_linewidth(linewidth) #leg.get_title().set_fontsize(title_font_size) #legend 'Title' fontsize if save_plots_g: savefilename = '{}.{}'.format(saveas, save_format_g) print('save plot to: {}'.format(savefilename)) pp.savefig(savefilename, format=save_format_g, transparent=True) elif show_g: pp.show() else: pass return ax def multi_scatter_plot(xdata, ydata, sdata, xlabel='', ylabel='', title='', plot_labels=[], marker='o', legend=legend_g, legend_option={}, saveas='mscatterplot', limits=[None, None], scale=[None, None], axis=None, color=[], xticks=[], alpha=1.0, label=None, **kwargs): """ xdata : list or array ydata : list or array sdata: marker size list or array Info: x, y and s data must have the same dimensions. ... """ nplots = len(ydata) if not (nplots==len(xdata)): # todo check dimention not len, without moving to special datatype. print('ydata and xdata must have the same dimension') return # TODO allow plotlabels to have different dimension pl =[] if axis: ax = axis else: fig = pp.figure(num=None, figsize=figsize_g, dpi=dpi_g, facecolor=facecolor_g, edgecolor=edgecolor_g) ax = fig.add_subplot(111) for axis in ['top','bottom','left','right']: ax.spines[axis].set_linewidth(axis_linewidth_g) ax.set_title(title, fontsize=title_fontsize_g, alpha=alpha_g, ha='center') ax.set_xlabel(xlabel, fontsize=labelfonstsize_g) ax.set_ylabel(ylabel, fontsize=labelfonstsize_g) ax.yaxis.set_tick_params(size = tick_paramsy_g.get('size', 4.0), width = tick_paramsy_g.get('width', 1.0), labelsize = tick_paramsy_g.get('labelsize', 14), length = tick_paramsy_g.get('length', 5)) ax.xaxis.set_tick_params(size = tick_paramsx_g.get('size', 4.0), width = tick_paramsx_g.get('width', 1.0), labelsize = tick_paramsx_g.get('labelsize', 14), length = tick_paramsx_g.get('length', 5)) if len(xticks)!=0: ax.xaxis.set_ticks(xticks[0]) ax.xaxis.set_ticklabels(xticks[1]) if use_axis_fromatter_g: ax.yaxis.get_major_formatter().set_powerlimits((0, 3)) ax.yaxis.get_major_formatter().set_useOffset(False) ax.xaxis.get_major_formatter().set_powerlimits((0, 3)) ax.xaxis.get_major_formatter().set_useOffset(False) if scale: if scale[1]: ax.set_yscale(scale[0]) if scale[0]: ax.set_xscale(scale[1]) if limits: if limits[0]: xmin = limits[0][0] xmax = limits[0][1] ax.set_xlim(xmin, xmax) if limits[1]: ymin = limits[1][0] ymax = limits[1][1] ax.set_ylim(ymin, ymax) for i, y in enumerate(ydata): if sdata[i] is not None: s = sdata[i] else: s = 1.0 # maybe list with one or marker size if not color: if isinstance(y, list): color1= ['k' for i in y] else: color1 = ['k'] else: color1 = color[i] if isinstance(marker, list): marker1 = marker[i] else: marker1 = marker ax.scatter(xdata[i],y=y,s=s,c=color1, alpha=alpha, marker=marker1, label=label) #TODO nice legend if legend: #print legend #{anchor, title, fontsize, linewith, borderaxespad} # defaults 'anchor' : (0.75, 0.97), 'title' : 'Legend', 'fontsize' : 17, 'linewith' : 1.5, 'borderaxespad' : }, legends_defaults = {'bbox_to_anchor' : (0.65, 0.97), 'fontsize' : 16, 'linewidth' : 3.0, 'borderaxespad' : 0 , 'loc' : 2, 'fancybox' : True} #'title' : 'Legend', loptions = legends_defaults.copy() loptions.update(legend_option) linewidth = loptions.pop('linewidth', 1.5) #title_font_size = loptions.pop('title_font_size', 15) leg = ax.legend(**loptions)#bbox_to_anchor=loptions['anchor'],loc=loptions['loc'], title=legend_title, borderaxespad=0., fancybox=True) leg.get_frame().set_linewidth(linewidth) #leg.get_title().set_fontsize(title_font_size) #legend 'Title' fontsize if save_plots_g: savefilename = '{}.{}'.format(saveas, save_format_g) print('save plot to: {}'.format(savefilename)) pp.savefig(savefilename, format=save_format_g, transparent=True) return ax def waterfall_plot(xdata, ydata, zdata, xlabel, ylabel, zlabel, title, plot_labels, linetyp='o-', legend=legend_g, legend_option = {}, saveas ='mscatterplot', limits=[None, None], scale = [None, None]): """ Create a standard waterfall plot (this should be flexible enough) to do all the basic plots. """ from mpl_toolkits.mplot3d.axes3d import Axes3D nplots = len(ydata) if not (nplots==len(xdata)): # todo check dimention not len, without moving to special datatype. print('ydata and xdata must have the same dimension') return if not (nplots==len(zdata)): # todo check dimention not len, without moving to special datatype. print('ydata and zdata must have the same dimension') return # TODO allow plotlabels to have different dimension pl =[] fig = pp.figure(num=None, figsize=figsize_g, dpi=dpi_g, facecolor=facecolor_g, edgecolor=edgecolor_g) ax = fig.add_subplot(111, projection='3d') for axis in ['top','bottom','left','right']: ax.spines[axis].set_linewidth(axis_linewidth_g) ax.set_title(title, fontsize=title_fontsize_g, alpha=alpha_g, ha='center') ax.set_xlabel(xlabel, fontsize=labelfonstsize_g) ax.set_ylabel(ylabel, fontsize=labelfonstsize_g) ax.yaxis.set_tick_params(size = tick_paramsy_g.get('size', 4.0), width = tick_paramsy_g.get('width', 1.0), labelsize = tick_paramsy_g.get('labelsize', 14), length = tick_paramsy_g.get('length', 5)) ax.xaxis.set_tick_params(size = tick_paramsx_g.get('size', 4.0), width = tick_paramsx_g.get('width', 1.0), labelsize = tick_paramsx_g.get('labelsize', 14), length = tick_paramsx_g.get('length', 5)) ax.yaxis.get_major_formatter().set_powerlimits((0, 3)) ax.yaxis.get_major_formatter().set_useOffset(False) for i, data in enumerate(ydata): p1 = ax.plot3D(xdata[i], data, zdata[i], linetyp, label=plot_labels[i], linewidth = linewidth_g, markersize = markersize_g) if scale: if scale[0]: ax.set_xscale(scale[0]) if scale[1]: ax.set_yscale(scale[1]) if limits: if limits[0]: xmin = limits[0][0] xmax = limits[0][1] ax.set_xlim(xmin, xmax) if limits[1]: ymin = limits[1][0] ymax = limits[1][1] ax.set_ylim(ymin, ymax) #TODO legend if legend: #print legend #{anchor, title, fontsize, linewith, borderaxespad} # defaults 'anchor' : (0.75, 0.97), 'title' : 'Legend', 'fontsize' : 17, 'linewith' : 1.5, 'borderaxespad' : }, legends_defaults = {'bbox_to_anchor' : (0.70, 0.97), 'fontsize' : 12, 'linewidth' : 1.5, 'borderaxespad' : 0 , 'loc' : 2, 'fancybox' : True} #'title' : 'Legend', loptions = legends_defaults.copy() loptions.update(legend_option) linewidth = loptions.pop('linewidth', 1.5) #title_font_size = loptions.pop('title_font_size', 15) leg = pp.legend(**loptions)#bbox_to_anchor=loptions['anchor'],loc=loptions['loc'], title=legend_title, borderaxespad=0., fancybox=True) leg.get_frame().set_linewidth(linewidth) #leg.get_title().set_fontsize(title_font_size) #legend 'Title' fontsize if save_plots_g: savefilename = '{}.{}'.format(saveas, save_format_g) print('save plot to: {}'.format(savefilename)) pp.savefig(savefilename, format=save_format_g, transparent=True) elif show_g: pp.show() else: pass def multiplot_moved(ydata, xdata, xlabel, ylabel, title, plot_labels, scale_move=1.0, linestyle='-', marker='o', legend=legend_g, legend_option={}, saveas='mscatterplot', limits=[None, None], scale=[None, None]): """ Plots all the scater plots above each other. It adds an arbitray offset to the ydata to do this and calls multi scatter plot. Therefore you might not want to show the yaxis ticks """ ydatanew = [] ymax = 0 for data in ydata: ydatanew.append(np.array(data) + ymax) ymax = ymax + max(data)*scale_move ax = multiple_scatterplots(ydatanew, xdata, xlabel, ylabel, title, plot_labels, linestyle=linestyle, marker=marker, legend=legend, legend_option=legend_option, saveas=saveas, limits=limits, scale=scale) return ax def histogram(xdata, bins=None, range=None, density=None, weights=None, cumulative=False, bottom=None, histtype='bar', align='mid', orientation='vertical', rwidth=None, log=False, color=None, label=None, stacked=False, normed=None, data=None, axis=None, title='hist', xlabel='bins', ylabel='counts', limits=[None, None], legend=legend_g, legend_option={}, saveas='histogram', return_hist_output=False, **kwargs): """ Create a standard looking histogram """ if axis: ax = axis else: fig = pp.figure(num=None, figsize=figsize_g, dpi=dpi_g, facecolor=facecolor_g, edgecolor=edgecolor_g) ax = fig.add_subplot(111) for axis in ['top','bottom','left','right']: ax.spines[axis].set_linewidth(axis_linewidth_g) ax.set_title(title, fontsize=title_fontsize_g, alpha=alpha_g, ha='center') ax.set_xlabel(xlabel, fontsize=labelfonstsize_g) ax.set_ylabel(ylabel, fontsize=labelfonstsize_g) ax.yaxis.set_tick_params(size = tick_paramsy_g.get('size', 4.0), width = tick_paramsy_g.get('width', 1.0), labelsize = tick_paramsy_g.get('labelsize', 14), length = tick_paramsy_g.get('length', 5)) ax.xaxis.set_tick_params(size = tick_paramsx_g.get('size', 4.0), width = tick_paramsx_g.get('width', 1.0), labelsize = tick_paramsx_g.get('labelsize', 14), length = tick_paramsx_g.get('length', 5)) if use_axis_fromatter_g: if not log: ax.yaxis.get_major_formatter().set_powerlimits((0, 3)) ax.xaxis.get_major_formatter().set_powerlimits((0, 3)) ax.yaxis.get_major_formatter().set_useOffset(False) ax.xaxis.get_major_formatter().set_useOffset(False) #matplotlib.pyplot.hist(x, bins=None, range=None, density=None, weights=None, cumulative=False, bottom=None, histtype='bar', align='mid', orientation='vertical', rwidth=None, log=False, color=None, label=None, stacked=False, normed=None, hold=None, data=None, **kwargs) n, bins, patches = ax.hist(xdata, bins=bins, range=range, density=density, weights=weights, cumulative=cumulative, bottom=bottom, histtype=histtype, align=align, orientation=orientation, rwidth=rwidth, log=log, color=color, label=label, stacked=stacked, normed=normed, data=data, **kwargs) if limits: if limits[0]: xmin = limits[0][0] xmax = limits[0][1] ax.set_xlim(xmin, xmax) if limits[1]: ymin = limits[1][0] ymax = limits[1][1] ax.set_ylim(ymin, ymax) if normed: mu = np.mean(xdata) sigma = np.std(xdata) y = mlab.normpdf(bins, mu, sigma) if orientation=='horizontal': b = ax.plot(y, bins, '--') else: b = ax.plot(bins, y, '--') #TODO legend if legend: #print legend #{anchor, title, fontsize, linewith, borderaxespad} # defaults 'anchor' : (0.75, 0.97), 'title' : 'Legend', 'fontsize' : 17, 'linewith' : 1.5, 'borderaxespad' : }, legends_defaults = {'bbox_to_anchor' : (0.70, 0.97), 'fontsize' : 12, 'borderaxespad' : 0 , 'loc' : 2, 'fancybox' : True} #'linewidth' : 1.5,, 'title' : 'Legend', loptions = legends_defaults.copy() loptions.update(legend_option) linewidth = loptions.pop('linewidth', 1.5) #title_font_size = loptions.pop('title_font_size', 15) leg = ax.legend(**loptions)#bbox_to_anchor=loptions['anchor'],loc=loptions['loc'], title=legend_title, borderaxespad=0., fancybox=True) leg.get_frame().set_linewidth(linewidth) #leg.get_title().set_fontsize(title_font_size) #legend 'Title' fontsize if save_plots_g: savefilename = '{}.{}'.format(saveas, save_format_g) print('save plot to: {}'.format(savefilename)) pp.savefig(savefilename, format=save_format_g, transparent=True) if show_g: pp.show() else: pass if return_hist_output: return ax, n, bins, patches else: return ax # todo remove default histogramm, replace it in all code by histogramm def default_histogram(xdata, bins=None, range=None, density=None, weights=None, cumulative=False, bottom=None, histtype='bar', align='mid', orientation='vertical', rwidth=None, log=False, color=None, label=None, stacked=False, normed=None, data=None, axis=None, title='hist', xlabel='bins', ylabel='counts', **kwargs): """ Create a standard looking histogram """ if axis: ax = axis else: fig = pp.figure(num=None, figsize=figsize_g, dpi=dpi_g, facecolor=facecolor_g, edgecolor=edgecolor_g) ax = fig.add_subplot(111) for axis in ['top','bottom','left','right']: ax.spines[axis].set_linewidth(axis_linewidth_g) ax.set_title(title, fontsize=title_fontsize_g, alpha=alpha_g, ha='center') ax.set_xlabel(xlabel, fontsize=labelfonstsize_g) ax.set_ylabel(ylabel, fontsize=labelfonstsize_g) ax.yaxis.set_tick_params(size = tick_paramsy_g.get('size', 4.0), width = tick_paramsy_g.get('width', 1.0), labelsize = tick_paramsy_g.get('labelsize', 14), length = tick_paramsy_g.get('length', 5)) ax.xaxis.set_tick_params(size = tick_paramsx_g.get('size', 4.0), width = tick_paramsx_g.get('width', 1.0), labelsize = tick_paramsx_g.get('labelsize', 14), length = tick_paramsx_g.get('length', 5)) ax.yaxis.get_major_formatter().set_powerlimits((0, 3)) ax.yaxis.get_major_formatter().set_useOffset(False) #matplotlib.pyplot.hist(x, bins=None, range=None, density=None, weights=None, cumulative=False, bottom=None, histtype='bar', align='mid', orientation='vertical', rwidth=None, log=False, color=None, label=None, stacked=False, normed=None, hold=None, data=None, **kwargs) n, bins, patches = ax.hist(xdata, bins=bins, range=range, density=density, weights=weights, cumulative=cumulative, bottom=bottom, histtype=histtype, align=align, orientation=orientation, rwidth=rwidth, log=log, color=color, label=label, stacked=stacked, normed=normed, data=data, **kwargs) if normed: mu = np.mean(xdata) sigma = np.std(xdata) y = mlab.normpdf(bins, mu, sigma) if orientation=='horizontal': b = ax.plot(y, bins, '--') else: b = ax.plot(bins, y, '--') if show_g: pp.show() else: pass return ax def multiaxis_scatterplot(): """ Create a scatter plot with multiple axes """ pass def surface_plot(): """ Create a standard 3D surface plot """ pass ############################################################################### ########################## special plot routines ############################## ############################################################################### def plot_convex_hull2d(hull, title='Convex Hull', xlabel='Atomic Procentage', ylabel='Formation energy / atom [eV]', linestyle='-', marker='o', legend=legend_g, legend_option={}, saveas='convex_hull', limits=[None, None], scale=[None, None], axis=None, color='k', color_line='k', linewidth=linewidth_g, markersize=markersize_g, marker_hull='o', markersize_hull=markersize_g, **kwargs): """ Plot method for a 2d convex hull diagramm :param hull: scipy.spatial.ConvexHull """ #TODO: the upper lines, part of the hull should not be connected/plottet if axis: ax = axis else: fig = pp.figure(num=None, figsize=figsize_g, dpi=dpi_g, facecolor=facecolor_g, edgecolor=edgecolor_g) ax = fig.add_subplot(111) for axis in ['top','bottom','left','right']: ax.spines[axis].set_linewidth(axis_linewidth_g) ax.set_title(title, fontsize=title_fontsize_g, alpha=alpha_g, ha='center') ax.set_xlabel(xlabel, fontsize=labelfonstsize_g) ax.set_ylabel(ylabel, fontsize=labelfonstsize_g) ax.yaxis.set_tick_params(size = tick_paramsy_g.get('size', 4.0), width = tick_paramsy_g.get('width', 1.0), labelsize = tick_paramsy_g.get('labelsize', 14), length = tick_paramsy_g.get('length', 5)) ax.xaxis.set_tick_params(size = tick_paramsx_g.get('size', 4.0), width = tick_paramsx_g.get('width', 1.0), labelsize = tick_paramsx_g.get('labelsize', 14), length = tick_paramsx_g.get('length', 5)) #ax.yaxis.get_major_formatter().set_powerlimits((0, 3)) ax.yaxis.get_major_formatter().set_useOffset(False) points = hull.points a = ax.plot(points[:,0], points[:,1], marker=marker, markersize=markersize, linestyle='', color=color, **kwargs) for simplex in hull.simplices: # TODO leave out some lines, the ones about [0,0 -1,0] ax.plot(points[simplex, 0], points[simplex, 1], linestyle=linestyle, color=color_line, linewidth=linewidth, markersize=markersize, **kwargs) ax.plot(points[simplex, 0], points[simplex, 1], linestyle='', color=color, markersize=markersize_hull, marker=marker_hull, **kwargs) if limits: if limits[0]: xmin = limits[0][0] xmax = limits[0][1] ax.set_xlim(xmin, xmax) if limits[1]: ymin = limits[1][0] ymax = limits[1][1] ax.set_ylim(ymin, ymax) #ax1.set_ylim(-0.5, 0.5) #plt.plot(points[hull.vertices[0],0], points[hull.vertices[0],1], 'r--', lw=2) #plt.plot(points[hull.vertices[2:],0], points[hull.vertices[2:],1], 'r--', lw=2) if save_plots_g: savefilename = '{}.{}'.format(saveas, save_format_g) print('save plot to: {}'.format(savefilename)) pp.savefig(savefilename, format=save_format_g, transparent=True) elif show_g: pp.show() else: pass return ax def plot_residuen(xdata, fitdata, realdata, errors=None, xlabel = r'Energy [eV]', ylabel = r'cts/s [arb]', title = r'Residuen', hist=True): """ Calculates and Plots the residuen for given xdata fit results and the real data. If hist=True also the normed residual distribution is ploted with a normal distribution. """ global show_g show_g = False ydata = realdata-fitdata #TODO single scatter error plot.... fig = pp.figure(num=None, figsize=(figsize_g[0]*2, figsize_g[1]), dpi=dpi_g, facecolor=facecolor_g, edgecolor=edgecolor_g) ax2 = pp.subplot2grid((1, 2), (0, 0)) ax3 = pp.subplot2grid((1, 2), (0, 1))#, sharex = ax2, sharey = ax2) a = single_scatterplot(ydata, xdata, xlabel, ylabel, title, axis=ax2) if hist: default_histogram(ydata, bins=20, axis=ax3, orientation='horizontal', title='Residuen distribution', normed=1) show_g = True return ydata def plot_convergence_results(distance, total_energy, iteration, saveas1='t_energy_convergence', saveas2='distance_convergence'): """ Plot the total energy versus the scf iteration and plot the distance of the density versus iterations. """ xlabel = r'Iteration' ylabel1 = r'Total energy difference [Htr]' ylabel2 = r'Distance [me/bohr^3]' title1 = r'Total energy difference over scf-Iterations' #title2 = r'Distance over scf-Iterations' title2 = r'Convergence (log)' # since we make a log plot of the total_energy make sure to plot the absolute total energy total_energy_abs_diff = [] for en0, en1 in zip(total_energy[:-1], total_energy[1:]): total_energy_abs_diff.append(abs(en1-en0)) #saveas3 ='t_energy_convergence2' single_scatterplot(total_energy_abs_diff, iteration[1:], xlabel, ylabel1, title1, plotlabel='delta total energy', saveas=saveas1, scale=[None, 'log']) #single_scatterplot(total_energy, iteration, xlabel, ylabel1, title1, plotlabel='total energy', saveas=saveas3) single_scatterplot(distance, iteration, xlabel, ylabel2, title2, plotlabel='distance', saveas=saveas2, scale=[None, 'log']) def plot_convergence_results_m(distances, total_energies, iterations, plot_labels=[], saveas1='t_energy_convergence', saveas2='distance_convergence'): """ Plot the total energy versus the scf iteration and plot the distance of the density versus iterations. """ xlabel = r'Iteration' ylabel1 = r'Total energy difference [Htr]' ylabel2 = r'Distance [me/bohr^3]' title1 = r'Total energy difference over scf-Iterations' #title2 = r'Distance over scf-Iterations' title2 = r'Convergence (log)' iterations1 = [] plot_labels1 = [] plot_labels2 = [] # since we make a log plot of the total_energy make sure to plot the absolute total energy total_energy_abs_diffs = [] for i, total_energy in enumerate(total_energies): iterations1.append(iterations[i][1:]) total_energy_abs_diff = [] for en0, en1 in zip(total_energy[:-1], total_energy[1:]): total_energy_abs_diff.append(abs(en1-en0)) total_energy_abs_diffs.append(total_energy_abs_diff) plot_labels1.append('delta total energy {}'.format(i)) plot_labels2.append('distance {}'.format(i)) #saveas3 ='t_energy_convergence2' if plot_labels: plot_labels1 = plot_labels plot_labels2 = plot_labels multiple_scatterplots(total_energy_abs_diffs, iterations1, xlabel, ylabel1, title1, plot_labels1, saveas=saveas1, scale=[None, 'log']) multiple_scatterplots(distances, iterations, xlabel, ylabel2, title2, plot_labels2, saveas=saveas2, scale=[None, 'log']) def plot_lattice_constant(Total_energy, scaling, fit_y=None, relative=True, ref_const=None, multi=False, plotlables=[r'simulation data', r'fit results'], title=r'Equation of states', saveas='Lattice_constant'): """ Plot a lattice constant versus Total energy Plot also the fit. On the x axis is the scaling, it params: Total_energy, list with floats, or list of lists of floats params: scaling, list with floats, or list of lists of floats params: fit_y, list with floats, evaluated fit, or list of lists of floats params: relative = True, (optional), scaling factor given, or lattice constants given? params: ref_const = None, (optional), float, or list of floats, lattice constant for scaling 1.0 params: multi = False, (optional), bool, multiple plots? params: plotlables, list of strings, for lableling of the plots. params: title """ # TODO: make box which shows fit results. (fit resuls have to be past) # TODO: multiple plots in one use mulit_scatter_plot for this... #print markersize_g if relative: if ref_const: xlabel = r'Relative Volume [a/{}$\AA$]'.format(ref_const) else: xlabel = r'Relative Volume' else: xlabel = r'Volume [$\AA$]' fig = pp.figure(num=None, figsize=figsize_g, dpi=dpi_g, facecolor=facecolor_g, edgecolor=edgecolor_g) ax = fig.add_subplot(111) for axis in ['top','bottom','left','right']: ax.spines[axis].set_linewidth(axis_linewidth_g) ax.set_title(title, fontsize=title_fontsize_g, alpha=alpha_g, ha='center') ax.set_xlabel(xlabel, fontsize=labelfonstsize_g) ax.set_ylabel(r'Total energy [eV]', fontsize=labelfonstsize_g) ax.yaxis.set_tick_params(size = tick_paramsy_g.get('size', 4.0), width = tick_paramsy_g.get('width', 1.0), labelsize = tick_paramsy_g.get('labelsize', 14), length = tick_paramsy_g.get('length', 5)) ax.xaxis.set_tick_params(size = tick_paramsx_g.get('size', 4.0), width = tick_paramsx_g.get('width', 1.0), labelsize = tick_paramsx_g.get('labelsize', 14), length = tick_paramsx_g.get('length', 5)) ax.yaxis.get_major_formatter().set_powerlimits((0, 3)) ax.yaxis.get_major_formatter().set_useOffset(False) if multi: # TODO test if dim of total_e = dim of scaling, dim plot lables... # or parse on scaling? ax.set_ylabel(r'Total energy norm[0] [eV]', fontsize=labelfonstsize_g) for i, scale in enumerate(scaling): #print i p1 = pp.plot(scale, Total_energy[i], 'o-', label=plotlables[2*i], linewidth=linewidth_g, markersize=markersize_g) if fit_y: p2 = pp.plot(scale, fit_y[i], 's-', label=plotlables[2*i+1], linewidth=linewidth_g, markersize=markersize_g) else: p1 = pp.plot(scaling, Total_energy, 'o-', label=plotlables[0], linewidth=linewidth_g, markersize=markersize_g) if fit_y: p2 = pp.plot(scaling, fit_y, r'-', label=plotlables[1], linewidth=linewidth_g, markersize=markersize_g) if legend_g: pp.legend(bbox_to_anchor=(0.85, 1), loc=2, borderaxespad=0., fancybox=True) pp.legend(loc='best', borderaxespad=0., fancybox=True) #, framealpha=0.5) #loc='upper right') #lg = pp.legend(bbox_to_anchor=(0.76, 0.400), loc=2, borderaxespad=0., borderpad=1, fancybox=True, title =r'K-pts in $\bf{k_{x,y,z}}$',fontsize=14)#loc='best', fancybox=True) #, framealpha=0.5) #loc='upper right') #lg.get_frame().set_linewidth(2.0) #lg.get_title().set_fontsize('16') #legend 'Title' fontsize #print save_plots_g if save_plots_g: # TODO override or not, better title? savefilename = '{}.{}'.format(saveas, save_format_g) print('save plot to: {}'.format(savefilename)) pp.savefig(savefilename, format=save_format_g, transparent=True) else: pp.show() def plot_relaxation_results(): """ Plot from the result node of a relaxation workflow, All forces of every atom type versus relaxation cycle. Average force of all atom types versus relaxation cycle. Absolut relaxation in Angstroem of every atom type. Relative realxation of every atom type to a reference structure. (if none given use the structure from first relaxation cycle as reference) """ pass def plot_dos(path_to_dosfile, only_total=False, saveas=r'dos_plot', title=r'Density of states', linestyle='-', marker=None, legend=legend_g, limits=[None, None]): """ Plot the total density of states from a FLEUR DOS.1 file params: """ doses = [] energies = [] #dosmt_total = np.zeros(nData, "d") #totaldos = np.zeros(nData, "d") #read data from file datafile = path_to_dosfile#'DOS.1' data = np.loadtxt(datafile,skiprows = 0) energy = data[..., 0] totaldos = data[:, 1] interstitialdos = data[:, 2] dosmt_total = totaldos-interstitialdos doses = [totaldos, interstitialdos, dosmt_total] energies = [energy, energy, energy] #xlabel = r'E - E$_F$ [eV]' xlabel = r'Energy [eV]' ylabel = r'DOS [eV$^{-1}$]' if only_total: single_scatterplot(totaldos, energy, xlabel, ylabel, title, plotlabel='total dos', linestyle=linestyle, marker=marker, limits=limits, saveas=saveas) else: multiple_scatterplots(doses, energies, xlabel, ylabel, title, plot_labels=['Total', 'Interstitial', 'Muffin-Tin'], linestyle=linestyle, marker=marker, legend=legend, limits=limits, saveas=saveas) def plot_dos_total_atom_resolved(): """ Plot the density of states from a FLEUR DOS.1 file params: """ pass def plot_dos_total_l_resolved(): """ Plot the density of states from a FLEUR DOS.1 file params: """ pass def plot_dos_atom_resolved(): """ Plot the density of states from a FLEUR DOS.1 file params: """ pass def plot_spin_dos(): """ Plot a spin density of states from FLEUR DOS.1, DOS.2 files together in one plot. params: """ pass def plot_bands(path_to_bands_file, kpath, title='Bandstructure', plotlabel ='bands', linetyp='o', limits=[None, None], saveas ='bandstructure', color = 'k'): """ Plot a band structure from a bands.1 file from FLEUR params: kpath: dict: {r"$\Gamma$": 0.00000, r"$H$" : 1.04590, r"$N$" : 1.78546, r"$P$": 2.30841, r"$\Gamma$" : 3.21419, r"$N$" 3.95375 } """ xpos = kpath.values() xNames = kpath.keys() data = np.loadtxt(path_to_bands_file,skiprows = 0) xdata = data[..., 0] ydata = data[..., 1] xmin = min(xdata)-0.01 xmax = max(xdata)+0.01 ymin = 0 ymax = max(ydata) xlabel = '' ylabel = r'$E - E_F$ [eV]' fig = pp.figure(num=None, figsize=figsize_g, dpi=dpi_g, facecolor=facecolor_g, edgecolor=edgecolor_g) ax = fig.add_subplot(111) for axis in ['top','bottom','left','right']: ax.spines[axis].set_linewidth(axis_linewidth_g) pp.xticks(xpos, xNames) ax.set_title(title, fontsize=title_fontsize_g, alpha=alpha_g, ha='center') ax.set_xlabel(xlabel, fontsize=labelfonstsize_g) ax.set_ylabel(ylabel, fontsize=labelfonstsize_g) ax.yaxis.set_tick_params(size = tick_paramsy_g.get('size', 4.0), width = tick_paramsy_g.get('width', 1.0), labelsize = tick_paramsy_g.get('labelsize', 14), length = tick_paramsy_g.get('length', 5)) ax.xaxis.set_tick_params(size = tick_paramsx_g.get('size', 4.0), width = tick_paramsx_g.get('width', 1.0), labelsize = tick_paramsx_g.get('labelsize', 14), length = tick_paramsx_g.get('length', 5)) ax.yaxis.get_major_formatter().set_powerlimits((0, 3)) ax.yaxis.get_major_formatter().set_useOffset(False) p1 = pp.plot(xdata, ydata, linetyp, label = plotlabel, color = color, linewidth = linewidth_g, markersize = markersize_g) if limits: if limits[0]: xmin = limits[0][0] xmax = limits[0][1] pp.xlim(xmin, xmax) if limits[1]: ymin = limits[1][0] ymax = limits[1][1] pp.ylim(ymin, ymax) for i in xpos: pp.axvline(x=i, ymin=ymin, ymax = ymax, linewidth=1, color='k') if save_plots_g: savefilename = '{}.{}'.format(saveas, save_format_g) print('save plot to: {}'.format(savefilename)) pp.savefig(savefilename, format=save_format_g, transparent=True) else: pp.show() def plot_certain_bands(): """ Plot only certain bands from a bands.1 file from FLEUR """ pass def plot_bands_and_dos(): """ PLot a Bandstructure with a density of states on the right side. """ pass def plot_corelevels(coreleveldict, compound=''): """ Ploting function to visualize corelevels and corelevel shifts """ for elem, corelevel_dict in coreleveldict.iteritems(): # one plot for each element plot_one_element_corelv(corelevel_dict, elem, compound=compound) def plot_one_element_corelv(corelevel_dict, element, compound=''): """ This routine creates a plot which visualizes all the binding energies of one element (and currenlty one corelevel) for different atomtypes. i.e corelevels = {'W' : {'4f7/2' : [123, 123.3, 123.4 ,123.1], '4f5/2' : [103, 103.3, 103.4, 103.1]}, 'Be' : {'1s': [118, 118.2, 118.4, 118.1, 118.3]}} """ corelevels_names = [] xdata_all = [] ydata_all = [] for corelevel, corelevel_list in corelevel_dict.iteritems(): #print corelevel n_atom = len(corelevel_list) x_axis = list(range(0,n_atom,1)) y_axis = corelevel_list xdata_all.append(x_axis) ydata_all.append(y_axis) corelevels_names.append(corelevel) elem = element xdata = xdata_all[0] ydata = ydata_all[0] xlabel = '{} atomtype'.format(elem) ylabel = 'energy in eV' title = 'Element: {} from {} cl {}'.format(elem, title, corelevels_names) #plotlabel ='corelevel shifts' #linetyp='o-' xmin = xdata[0] - 0.5 xmax = xdata[-1] + 0.5 ymin = min(ydata)-1 ymax = max(ydata)+1 #limits=[(xmin, xmax), (ymin, ymax)], saveas ='scatterplot' #color = 'k' scale = [None, None] font = {'family': 'serif', 'color': 'darkred', 'weight': 'normal', 'size': 16, } fig = pp.figure(num=None, figsize=figsize_g, dpi=dpi_g, facecolor=facecolor_g, edgecolor=edgecolor_g) ax = fig.add_subplot(111) for axis in ['top','bottom','left','right']: ax.spines[axis].set_linewidth(axis_linewidth_g) ax.set_title(title, fontsize=title_fontsize_g, alpha=alpha_g, ha='center') ax.set_xlabel(xlabel, fontsize=labelfonstsize_g) ax.set_ylabel(ylabel, fontsize=labelfonstsize_g) ax.yaxis.set_tick_params(size = tick_paramsy_g.get('size', 4.0), width = tick_paramsy_g.get('width', 1.0), labelsize = tick_paramsy_g.get('labelsize', 14), length = tick_paramsy_g.get('length', 5)) ax.xaxis.set_tick_params(size = tick_paramsx_g.get('size', 4.0), width = tick_paramsx_g.get('width', 1.0), labelsize = tick_paramsx_g.get('labelsize', 14), length = tick_paramsx_g.get('length', 5)) ax.yaxis.get_major_formatter().set_powerlimits((0, 3)) ax.yaxis.get_major_formatter().set_useOffset(False) for j,y in enumerate(ydata_all): for i,x in enumerate(xdata): lenx = xmax-xmin length = 0.5/lenx offset = 0.5/lenx xminline = x/lenx + offset - length/2 xmaxline = x/lenx + offset + length/2 pp.axhline(y=y[i], xmin=xminline, xmax=xmaxline, linewidth=2, color='k') text = r'{}'.format(y[i]) pp.text(x-0.25, y[i]+0.3, text, fontdict=font) if scale: if scale[0]: ax.set_xscale(scale[0]) elif scale[1]: ax.set_yscale(scale[1]) else: pass pp.xlim(xmin, xmax) pp.ylim(ymin, ymax) if save_plots_g: savefilename = '{}.{}'.format(saveas, save_format_g) print('save plot to: {}'.format(savefilename)) pp.savefig(savefilename, format=save_format_g, transparent=True) else: pp.show() def construct_corelevel_spectrum(coreleveldict, natom_typesdict, exp_references={}, scale_to=-1, fwhm_g=0.6, fwhm_l=0.1, energy_range=[None, None], energy_grid=0.2, peakfunction='voigt'): """ Constructrs a corelevel spectrum from a given corelevel dict :params: :returns: list: [xdata_spec, ydata_spec, ydata_single_all, xdata_all, ydata_all, xdatalabel] """ xdata_all = [] ydata_all = [] ydata_spec = [] xdata_spec = [] xdatalabel = [] energy_grid = energy_grid # eV #count = 0 #compound_info_new = compound_info for elem, corelevel_dict in coreleveldict.iteritems(): natom = natom_typesdict.get(elem, 0) #elem_count = 0 for corelevel_name, corelevel_list in corelevel_dict.iteritems(): # get number of electron if fully occ: nelectrons = 1 if 's' in corelevel_name: nelectrons = 2 else: max_state_occ_spin = {'1/2' : 2, '3/2' : 4, '5/2' : 6, '7/2' : 8} # check if spin in name for key, val in max_state_occ_spin.iteritems(): if key in corelevel_name: nelectrons = val for i,corelevel in enumerate(corelevel_list): xdatalabel.append(elem + ' ' + corelevel_name) xdata_all.append(corelevel) ydata_all.append(natom[i]*nelectrons) #count = count + 1 #elem_count = elem_count + 1 ''' not working yet bad design if compound_info: for compound, element_dict in compound_info.iteritems(): for elemt, number in element_dict.iteritems(): print number if elemt == elem: # we need to set the index that we find it later, group it if isinstance(number, list): continue compound_info_new[compound][elemt] = [count-elem_count, count-elem_count+number] ''' xmin = min(xdata_all) - 2 #0.5 xmax = max(xdata_all) + 2 #0.5 if energy_range[0]: xmin = energy_range[0] if energy_range[1]: xmax = energy_range[1] # xdata_spec = np.array(np.arange(xmax,xmin, -energy_grid)) xdata_spec = np.array(np.arange(xmin, xmax, energy_grid)) ydata_spec = np.zeros(len(xdata_spec), dtype=float) ydata_single_all = [] for i,xpoint in enumerate(xdata_all): if peakfunction== 'gaus': data_f = np.array(gaussian(xdata_spec, fwhm_g, xpoint))#, 1.0)) elif peakfunction== 'voigt': data_f = np.array(voigt_profile(xdata_spec, fwhm_g, fwhm_l, xpoint))# different fwhn for g und l elif peakfunction== 'pseudo-voigt': data_f = np.array(pseudo_voigt_profile(xdata_spec, fwhm_g, fwhm_l, xpoint)) elif peakfunction== 'lorentz': data_f = np.array(lorentzian(xdata_spec, fwhm_l, xpoint)) else: print('given peakfunction type not known') data_f = [] return #gaus_f = lorentzian(xdata_spec, xpoint, 0.6, 100.0) ydata_spec = ydata_spec + ydata_all[i]*data_f ydata_single_all.append(ydata_all[i]*data_f) # we scale after and not before, because the max intensity is not neccesary # the number of electrons. if scale_to > 0.0: y_valmax = max(ydata_spec) scalingfactor = scale_to/y_valmax ydata_spec = ydata_spec * scalingfactor ydata_single_all_new = [] for ydata_single in ydata_single_all: ydata_single_all_new.append(ydata_single * scalingfactor) ydata_single_all = ydata_single_all_new return [xdata_spec, ydata_spec, ydata_single_all, xdata_all, ydata_all, xdatalabel] def plot_corelevel_spectra(coreleveldict, natom_typesdict, exp_references={}, scale_to=-1, show_single=True, show_ref=True, energy_range=[None, None], title = '', fwhm_g=0.6, fwhm_l=0.1, energy_grid=0.2, peakfunction='voigt', linetyp_spec='o-', limits=[None, None], xlabel='Binding energy [eV]', ylabel='Intensity [arb] (natoms*nelectrons)', saveas=None, **kwargs): #show_compound=True, , compound_info={} compound_info dict: dict that can be used to specify what component should be shown together compound_info = {'Be12Ti' : {'Be' : 4, 'Ti' : 1}, 'BeTi' : {'Be' : 1, 'Ti' : 1}} """ Ploting function of corelevel in the form of a spectrum. Convention: Binding energies are positiv! Args: coreleveldict: dict of corelevels with a list of corelevel energy of atomstypes # (The given corelevel accounts for a weight (number of electrons for full occupied corelevel) in the plot.) natom_typesdict: dict with number of atom types for each entry Kwargs: exp_references: dict with experimental refereces, will be ploted as vertical lines show_single (bool): plot all single peaks. scale_to float: the maximum 'intensity' will be scaled to this value (useful for experimental comparisons) title (string): something for labeling fwhm (float): full width half maximum of peaks (gaus, lorentz or voigt_profile) energy_grid (float): energy resolution linetyp_spec : linetype for spectrum peakfunction (string): what the peakfunction should be {'voigt', 'pseudo-voigt', 'lorentz', 'gaus'} example: coreleveldict = {u'Be': {'1s1/2' : [-1.0220669053033051, -0.3185614920138805, -0.7924091040092139]}} n_atom_types_Be12Ti = {'Be' : [4,4,4]} # TODO feature to make singles of different compounds a different color """ [xdata_spec, ydata_spec, ydata_single_all, xdata_all, ydata_all, xdatalabel] = construct_corelevel_spectrum( coreleveldict, natom_typesdict, exp_references=exp_references, scale_to=scale_to, fwhm_g=fwhm_g, fwhm_l=fwhm_l, energy_range=energy_range, energy_grid=energy_grid, peakfunction=peakfunction) xmin = min(xdata_all) - 2 #0.5 xmax = max(xdata_all) + 2 #0.5 if energy_range[0]: xmin = energy_range[0] if energy_range[1]: xmax = energy_range[1] xdata = xdata_all ydata = ydata_all ymax2 = max(ydata_spec)+1 title = title#'Spectrum of {}'.format(compound) """ # ToDo redesign to use multiple_scatterplot axis = multiple_scatterplots(ydata, xdata, xlabel, ylabel, title, plot_labels, linestyle='', marker='o', markersize=markersize_g, legend=legend_g, legend_option={}, saveas='mscatterplot', limits=limits, scale=[None, None], axis=None, xerr=None, yerr=None, colors=[], linewidth=[], xticks=[], title=title, xlabel=xlabel, ylabel=ylabel, **kwargs) """ #print len(xdata), len(ydata) plotlabel ='corelevel shifts' linetyp = 'o' linetyp1 = linetyp_spec#'-' linewidth_g1 = linewidth_g ymin = -0.3 ymax = max(ydata)+1 if saveas is None: saveas ='XPS_theo_{}_{}'.format(fwhm_g, title) saveas1 ='XPS_theo_2_{}_{}'.format(fwhm_g, title) else: saveas1 = saveas[1] saveas = saveas[0] color = 'k' scale = [None, None] font = {'family': 'serif', 'color': 'darkred', 'weight': 'normal', 'size': 16, } #################################### ##### PLOT 1, plot raw datapoints if not show_g: return [xdata_spec, ydata_spec, ydata_single_all, xdata_all, ydata_all, xdatalabel] fig = pp.figure(num=None, figsize=figsize_g, dpi=dpi_g, facecolor=facecolor_g, edgecolor=edgecolor_g) ax = fig.add_subplot(111) for axis in ['top','bottom','left','right']: ax.spines[axis].set_linewidth(axis_linewidth_g) ax.set_title(title, fontsize=title_fontsize_g, alpha=alpha_g, ha='center') ax.set_xlabel(xlabel, fontsize=labelfonstsize_g) ax.set_ylabel(ylabel, fontsize=labelfonstsize_g) ax.yaxis.set_tick_params(size = tick_paramsy_g.get('size', 4.0), width = tick_paramsy_g.get('width', 1.0), labelsize = tick_paramsy_g.get('labelsize', 14), length = tick_paramsy_g.get('length', 5)) ax.xaxis.set_tick_params(size = tick_paramsx_g.get('size', 4.0), width = tick_paramsx_g.get('width', 1.0), labelsize = tick_paramsx_g.get('labelsize', 14), length = tick_paramsx_g.get('length', 5)) ax.yaxis.get_major_formatter().set_powerlimits((0, 3)) ax.yaxis.get_major_formatter().set_useOffset(False) p1 = ax.plot(xdata_all, ydata_all, linetyp, label=plotlabel, color=color, linewidth=linewidth_g, markersize= markersize_g) if show_ref and exp_references: for elm,ref_list_dict in exp_references.iteritems(): for state,ref_list in ref_list_dict.iteritems(): for ref in ref_list: pp.axvline(ymin=0, ymax=0.1, x=ref, linewidth=linewidth_g, color='k') ''' for j,y in enumerate(ydata_all): for i,x in enumerate(xdata): lenx = xmax-xmin length = 0.5/lenx offset = 0.5/lenx xminline = x/lenx + offset - length/2 xmaxline = x/lenx + offset + length/2 plt.axhline(y=y[i], xmin=xminline, xmax=xmaxline, linewidth=2, color='k') text = r'{}'.format(y[i]) plt.text(x-0.25, y[i]+0.3, text, fontdict=font) ''' if scale: if scale[0]: ax.set_xscale(scale[0]) elif scale[1]: ax.set_yscale(scale[1]) else: pass if limits: if limits[0] is not None: xmin = limits[0][0] xmax = limits[0][1] if limits[1] is not None: ymin = limits[1][0] ymax = limits[1][1] ax.set_xlim(xmax, xmin) #flip x axes ax.set_ylim(ymin, ymax) if save_plots_g: savefilename = '{}.{}'.format(saveas, save_format_g) print('save plot to: {}'.format(savefilename)) pp.savefig(savefilename, format=save_format_g, transparent=True) else: pp.show() ############################################################## ##### PLOT 2, plot spectra, voigts around datapoints ######### fig1 = pp.figure(num=None, figsize=figsize_g, dpi=dpi_g, facecolor=facecolor_g, edgecolor=edgecolor_g) ax1 = fig1.add_subplot(111) for axis in ['top','bottom','left','right']: ax1.spines[axis].set_linewidth(axis_linewidth_g) ax1.set_title(title, fontsize=title_fontsize_g, alpha=alpha_g, ha='center') ax1.set_xlabel(xlabel, fontsize=labelfonstsize_g) ax1.set_ylabel(ylabel, fontsize=labelfonstsize_g) ax1.yaxis.set_tick_params(size = tick_paramsy_g.get('size', 4.0), width = tick_paramsy_g.get('width', 1.0), labelsize = tick_paramsy_g.get('labelsize', 14), length = tick_paramsy_g.get('length', 5)) ax1.xaxis.set_tick_params(size = tick_paramsx_g.get('size', 4.0), width = tick_paramsx_g.get('width', 1.0), labelsize = tick_paramsx_g.get('labelsize', 14), length = tick_paramsx_g.get('length', 5)) ax1.yaxis.get_major_formatter().set_powerlimits((0, 3)) ax1.yaxis.get_major_formatter().set_useOffset(False) p11 = ax1.plot(xdata_spec, ydata_spec, linetyp1, label=plotlabel, color=color, linewidth=linewidth_g1, markersize=markersize_g) if show_single: for single_peek in ydata_single_all: #xdatalabel pp.plot(xdata_spec, single_peek, '-', label=plotlabel, color='g', linewidth=linewidth_g1, markersize = markersize_g) if show_ref and exp_references: for elm,ref_list_dict in exp_references.iteritems(): for state,ref_list in ref_list_dict.iteritems(): for ref in ref_list: pp.axvline(ymin=0, ymax=0.1, x=ref, linewidth=2, color='k') ''' if show_compound and compound_info: for i,compound_data in enumerate(ydata_compound): plotlabel = compound_plot_label[i] pp.plot(xdata_spec, compound_data, '-', label=plotlabel, color = color, linewidth=linewidth_g1, markersize = markersize_g) ''' if scale: if scale[0]: ax1.set_xscale(scale[0]) elif scale[1]: ax1.set_yscale(scale[1]) else: pass if limits: if limits[0]: xmin = limits[0][0] xmax = limits[0][1] if limits[1]: ymin = limits[1][0] ymax2 = limits[1][1] ax1.set_xlim(xmax, xmin) #flip x axes ax1.set_ylim(ymin, ymax2) if save_plots_g: savefilename = '{}.{}'.format(saveas1, save_format_g) print('save plot to: {}'.format(savefilename)) pp.savefig(savefilename, format=save_format_g, transparent=True) else: pp.show() # for plotting or file writting return [xdata_spec, ydata_spec, ydata_single_all, xdata_all, ydata_all, xdatalabel] ''' def plot_corelevel_spectra(coreleveldict, natom_typesdict, compound = ''): """ Ploting function of corelevel in the form of a spectrum """ xdata_all = [] ydata_all = [] ydata_spec = [] xdata_spec = [] for elem, corelevel_dict in coreleveldict.iteritems(): natom = natom_typesdict.get(elem, 0) print natom for corelevel_name, corelevel_list in corelevel_dict.iteritems(): for i,corelevel in enumerate(corelevel_list): xdata_all.append(corelevel) ydata_all.append(natom[i]) xmin = min(xdata_all) - 2#0.5 xmax = max(xdata_all)+ 2#0.5 xdata_spec = np.array(np.arange(xmin,xmax, 0.1)) ydata_spec = np.zeros(len(xdata_spec), dtype=float) for i,xpoint in enumerate(xdata_all): gaus_f = gaussian(xdata_spec, xpoint, 0.6, 1.0) #gaus_f = lorentzian(xdata_spec, xpoint, 0.6, 100.0) ydata_spec = ydata_spec + ydata_all[i]*gaus_f xdata = xdata_all ydata = ydata_all ymax2 = max(ydata_spec)+1 xlabel = 'Binding energy [eV]' ylabel = 'Intensity [arb] (natoms)' title = 'Spectrum of {}'.format(compound) plotlabel ='corelevel shifts' linetyp = 'o' linetyp1 = '-' linewidth_g1 = 1 ymin = -0.3 ymax = max(ydata)+1 #limits=[(xmin, xmax), (ymin, ymax)], saveas ='scatterplot' color = 'k' scale = [None, None] fig = pp.figure(num=None, figsize=figsize_g, dpi=dpi_g, facecolor=facecolor_g, edgecolor=edgecolor_g) ax = fig.add_subplot(111) for axis in ['top','bottom','left','right']: ax.spines[axis].set_linewidth(axis_linewidth_g) ax.set_title(title, fontsize=title_fontsize_g, alpha=alpha_g, ha='center') ax.set_xlabel(xlabel, fontsize=labelfonstsize_g) ax.set_ylabel(ylabel, fontsize=labelfonstsize_g) ax.yaxis.set_tick_params(size = tick_params_g.get('size', 4.0), width = tick_params_g.get('width', 1.0), labelsize = tick_params_g.get('labelsize', 14), length = tick_params_g.get('length', 5)) ax.xaxis.set_tick_params(size = tick_params_g.get('size', 4.0), width = tick_params_g.get('width', 1.0), labelsize = tick_params_g.get('labelsize', 14), length = tick_params_g.get('length', 5)) ax.yaxis.get_major_formatter().set_powerlimits((0, 3)) ax.yaxis.get_major_formatter().set_useOffset(False) p1 = pp.plot(xdata_all, ydata_all, linetyp, label = plotlabel, color = color, linewidth = linewidth_g, markersize = markersize_g) if scale: if scale[0]: ax.set_xscale(scale[0]) elif scale[1]: ax.set_yscale(scale[1]) else: pass pp.xlim(xmin, xmax) pp.ylim(ymin, ymax) if save_plots_g: savefilename = '{}.{}'.format(saveas, save_format_g) print 'save plot to: {}'.format(savefilename) pp.savefig(savefilename, format=save_format_g, transparent=True) else: pp.show() fig1 = pp.figure(num=None, figsize=figsize_g, dpi=dpi_g, facecolor=facecolor_g, edgecolor=edgecolor_g) ax1 = fig1.add_subplot(111) for axis in ['top','bottom','left','right']: ax1.spines[axis].set_linewidth(axis_linewidth_g) ax1.set_title(title, fontsize=title_fontsize_g, alpha=alpha_g, ha='center') ax1.set_xlabel(xlabel, fontsize=labelfonstsize_g) ax1.set_ylabel(ylabel, fontsize=labelfonstsize_g) ax1.yaxis.set_tick_params(size = tick_params_g.get('size', 4.0), width = tick_params_g.get('width', 1.0), labelsize = tick_params_g.get('labelsize', 14), length = tick_params_g.get('length', 5)) ax1.xaxis.set_tick_params(size = tick_params_g.get('size', 4.0), width = tick_params_g.get('width', 1.0), labelsize = tick_params_g.get('labelsize', 14), length = tick_params_g.get('length', 5)) ax1.yaxis.get_major_formatter().set_powerlimits((0, 3)) ax1.yaxis.get_major_formatter().set_useOffset(False) p11 = pp.plot(xdata_spec, ydata_spec, linetyp1, label = plotlabel, color = color, linewidth = linewidth_g1, markersize = markersize_g) if scale: if scale[0]: ax1.set_xscale(scale[0]) elif scale[1]: ax1.set_yscale(scale[1]) else: pass pp.xlim(xmin, xmax) pp.ylim(ymin, ymax2) if save_plots_g: savefilename = '{}.{}'.format(saveas, save_format_g) print 'save plot to: {}'.format(savefilename) pp.savefig(savefilename, format=save_format_g, transparent=True) else: pp.show() def gaussian(x,E,F,m): """ Gives back a gaussian E is mean energy x are the values F is the area, derivation ? m is ? """ gaus = [] for point in x: gp = np.exp(-2*np.log(2)*(1-m/100.)*((point-E)/F)**2) #print(gp) gaus.append(gp) return np.array(gaus) def lorentzian(x,E,F,m): """ Gives back a loretzian E is mean energy x are the values F is the area, derivation, FWTH? m is ? """ lorentz = [] for point in x: lp = 1./(1+4*(m/100.)*((point-E)/F)**2) lorentz.append(lp) return np.array(lorentz) ''' ''' def gaussian(x,E,F,m): """ Gives back a gaussian E is mean energy x are the values F is the area, derivation ? m is ? """ gaus = [] for i in range(len(x)): gp = np.exp(-2*np.log(2)*(1-m/100.)*((x[i]-E)/F)**2) #print(gp) gaus.append(gp) #return np.array(gaus) return gaus def lorentzian(x,E,F,m): """ Gives back a loretzian E is mean energy x are the values F is the area, derivation, FWTH? m is ? """ lorentz = [] for i in range(len(x)): lp = 1./(1+4*(m/100.)*((x[i]-E)/F)**2) lorentz.append(lp) #return np.array(lorentz) return lorentz def pseudo_voigt_profile(x,E,F,m,mu): """ Linear combination of gaussian and loretzian instead of convolution """ # TODO currently the varialble in gaus and lorentz might not be the same.. pseudo_voigt = [] if not (mu <=1): print('mu has to be smaller than 1.') return [] gaus = gaussian(x,E,F,m) lorentz = lorentzian(x,E,F,m) pseudo_voigt = mu * gaus + (1-mu)*lorentz return np.array(pseudo_voigt) def voigt_profile(x,E,F,m): """ Diskrete Convolution of a gaussian and loretzian. v(t) = sum of (g(x)*l(x-t)) # Still buggy """ voigt = [] x2 = x #lor = np.array(lorentzian(x,E,F,m)) #gaus = np.array(gaussian(x,E,F,m)) for point in x: v_t = 0# for point2 in x2: point2a = [point2] #print point2 point2_ta = [point - point2] print point2_ta v_t = v_t + gaussian(point2a,E,F,m)[0]*lorentzian(point2_ta,E,F,m)[0] voigt.append(v_t) print(voigt) return np.array(voigt) ''' def gaussian(x, fwhm, mu): """ Returns Gaussian line shape at x with FWHM fwhm and mean mu """ #hwhm = fwhm/2.0 sigma = fwhm / (2 * np.sqrt(2 * np.log(2))) #return np.sqrt(np.log(2) / np.pi) / hwhm\ # * np.exp(-((x-mu) / hwhm)**2 * np.log(2)) return np.exp(-(x-mu)**2 / (2*(sigma**2))) / (np.sqrt(2 * np.pi) * sigma) def lorentzian(x, fwhm, mu): """ Returns a Lorentzian line shape at x with FWHM fwhm and mean mu """ hwhm = fwhm/2.0 return hwhm / np.pi / ((x-mu)**2 + hwhm**2) def voigt_profile(x, fwhm_g, fwhm_l, mu): """ Return the Voigt line shape at x with Lorentzian component FWHM fwhm_l and Gaussian component FWHM fwhm_g and mean mu. There is no closed form for the Voigt profile, but it is related to the real part of the Faddeeva function (wofz), which is used here. """ from scipy.special import wofz hwhm_l = fwhm_l/2.0 sigma = fwhm_g / (2 * np.sqrt(2 * np.log(2))) # complex 1j return np.real(wofz(((x-mu) + 1j*hwhm_l)/sigma/np.sqrt(2))) / sigma\ /np.sqrt(2*np.pi) def CDF_voigt_profile(x, fwhm_g, fwhm_l, mu): """ Cumulative distribution function of a voigt profile implementation of formula found here: https://en.wikipedia.org/wiki/Voigt_profile # TODO: is there an other way then to calc 2F2? # or is there an other way to calc the integral of wofz directly, or use different error functions. """ from scipy.special import erf pass return None def hyp2f2(a,b,z): """ Calculation of the 2F2() hypergeometric function, since it is not part of scipy with the identity 2. from here: https://en.wikipedia.org/wiki/Generalized_hypergeometric_function a, b,z array like inputs TODO: not clear to me how to do this... the identity is only useful if we mange the adjust the arguments in a way that we can use them... also maybe go for the special case we need first: 1,1,3/2;2;-z2 """ from scipy.special import hyp0f1 pass return none def pseudo_voigt_profile(x, fwhm_g, fwhm_l, mu, mix=0.5): """ Linear combination of gaussian and loretzian instead of convolution Args: x: array of floats fwhm_g: FWHM of gaussian fwhm_l: FWHM of Lorentzian mu: Mean mix: ratio of gaus to lorentz, mix* gaus, (1-mix)*Lorentz """ #pseudo_voigt = [] if not (mix <=1): print('mix has to be smaller than 1.') return [] gaus = gaussian(x, fwhm_g, mu) lorentz = lorentzian(x, fwhm_l, mu) return mix * gaus + (1-mix)*lorentz def plot_bands2(xs,ys,ss,axis=None, linestyle='-',markersize_scaling=20,**kwargs): """ """ ax = multi_scatter_plot(x,y,markersize_band) if linestyle is not None: for j, data in enumerate(ys): for i, entry in enumerate(data[1:]): ynew = [data[i], entry] xnew = [x[j][i], x[j][i+1]] linewidth = np.sqrt(markersize_scaling*(ss[j][i] + ss[j][i+1])/4.0) ax.plot(xnew,ynew, linestyle=linestyle, markersize=0.0, linewidth=linewidth, color='k', markeredgewidth=0.0) def plot_fleur_bands(filename, limits=[None,[-15, 15]]): """ plot a fleur bandstructure # TODO: performance has to be increased. Maybe allow to specify a procentage of the kpoints to read in and plot. Therefore enable a partially read in of the dos_band.hdf """ from masci_tools.vis.plot_methods import multiple_scatterplots from masci_tools.io.io_fleur_bands import read_fleur_banddos_hdf xcoord, bands, xlabels, band_character, band_char_label, kts, wghts, rcell, cell, pos, atomn, spp = read_fleur_banddos_hdf(filename) tllike = [band_character[0].transpose()] if len(tllike)==2: tllike.append(band_character[1].transpose()) markersize_scaling = 10.0 markersize_atomindependent = []#np.array([]) markersize_like_s = [] # TODO there has to be a better way to do this, ... and faster with np.arrays for s, tllike_s in enumerate(tllike): markersize_like = [] for n, llike in enumerate(tllike_s): markersize = []#np.array([]) for i, atomtype in enumerate(llike): markersize_band = []#np.array([]) for j, band in enumerate(atomtype): markersize_temp = []#np.array([]) for m, kpoint in enumerate(band): #total = 0 #print kpoint #for spin in kpoint: # total = total + spin markersize_temp.append((kpoint*markersize_scaling)**2)# scatter needs size squared markersize_band.append(markersize_temp) markersize.append(markersize_band) # always make the last one the total of all atomtypes markersize_like.append(markersize) markersize_like_s.append(markersize_like_s) xticks = [[],[]] for label, pos in xlabels: if label == 'Gamma': label = u'$\Gamma$' xticks[1].append(label) xticks[0].append(pos) # TODO spin is not treated right yet x = [xcoord for i in bands[0]] y = bands[0] y2 = None if len(bands) == 2: y2 = bands[1] print(len(y2)) print(len(x), len(y)) limits[0] = [min(xcoord), max(xcoord)] for i, marker_likes in enumerate(markersize_like): ax = multi_scatter_plot(x,y,marker_likes[0], ylabel=u'Energy [eV]', title='{}'.format(i), xticks=xticks, limits=limits, saveas='bandstru_{}'.format(i)) for label, pos in xlabels: ax.axvline(ymin=0, ymax=1, x=pos, #1.0/10.93, linewidth=1.0, linestyle='-', color='k') #ax.hxvline(xmin==0, xmax=1.0, linestyle='-', color='g') saveas='bandstruc_{}'.format(i) if save_plots_g: savefilename = '{}.{}'.format(saveas, save_format_g) print('save plot to: {}'.format(savefilename)) pp.savefig(savefilename, format=save_format_g, transparent=True) ax1 = multiple_scatterplots(y,x,ylabel=u'Energy [eV]', xlabel='', title='', plot_labels=None, xticks=xticks, limits=limits, saveas='bandstructure', marker=None) #print ax1 for label, pos in xlabels: ax1.axvline(ymin=0, ymax=1, x=pos, #1.0/10.93, linewidth=1.0, linestyle='-', color='k') if y2: ax2 = multiple_scatterplots(y2,x,ylabel=u'Energy [eV]', xlabel='', title='', plot_labels=None, xticks=xticks, limits=limits, saveas='bandstructure', marker=None) #print ax1 for label, pos in xlabels: ax2.axvline(ymin=0, ymax=1, x=pos, #1.0/10.93, linewidth=1.0, linestyle='-', color='k') #saveas='bandstructure' #if save_plots_g: # savefilename = '{}.{}'.format(saveas, save_format_g) # print('save plot to: {}'.format(savefilename)) # pp.savefig(savefilename, format=save_format_g, transparent=True) return ax1 PK!W|%'masci_tools-0.3.0.dist-info/LICENSE.txtThe MIT License (MIT) Copyright (c), 2016-2018, FORSCHUNGSZENTRUM JUELICH GMBH (Quanten-Theorie der Materialien (PGI-1 / IAS-1), Institute for Advanced Simulation (IAS) and Peter Gruenberg Insitut (PGI)), Juelich, Germany. 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