SYSTEM = per
#
ISTART = 0        # 0 = new job, 1 = restart

! Electronic Structure
ISPIN  = 2        # spin polarisation 1 = no 2 = yes
PREC   = Normal  # [Low/Medium/High/Accurate/Normal]
ENCUT  = 450      # energy cutoff
NELM   =  400     # max iteracions in SC loop
NELMIN = 3        # min iterations in SC loop
ISMEAR = 2 ; SIGMA = 0.1  #-5 for accurate total energy and DOS 0 for large cell 1 for metal
#LREAL = A         # F small molecule; A normal system
#EDIFF  = 1.0E-5 # stopping-criterion for electronic upd.
EDIFFG = -0.05    # convergence criterion for forces

! PBE;PW91 pure DFT
ALGO=Fast


!HSE06
#LHFCALC = .TRUE. ; HFSCREEN = 0.2
#ALGO = Damped ; TIME = 0.5  # ALGO = Normal/ALL
#ALGO=normal
#PRECFOCK  = Fast  # used PRECFOCK = Normal for high quality calculations
#NKRED     = 2     # omit flag for high quality calculations

#PBE0
#LHFCALC = .TRUE. ; ALGO = Damped ; TIME = 0.5
#AEXX=0.25

! Geometry
ISIF   = 2       # [Stress tensor, 0 = not,2 = relax ions, 3 = relax latt+ions ] p. 60
NSW = 900         # max steps
IBRION = 1      # 0 MD 1 Brodyn (opt,TS) 2 CG (opt)  3 damped MD(opt) 5  FC
POTIM=0.2         # ion step size/ time step (fs) for MD
ISYM = 0        # symmetry: 0-off, 1-on, 2-for effcient memory conserving symmetrisation;default:1 if use US-PPs or 2 if use PAW
#MAGMOM = 19*0 #magnetic

NWRITE = 1        # how much is written out
LCHARG = .False.  # write restart charge file
LWAVE  = .False.  # write restart wf file
#NPAR   = 4       # adjust to number of processors;  best on berni up to 8 CPUs
#ICHARG = 11       # 0 = from initial wave, 1 = from CHGCAR, 2 = superpose atomic charge densities, +10 non-selfcon calc
#LORBIT = 11     #IF >=10 RWIGS not read in INCAR
NCORE = 4
! GGA+U
#LDAU= T
#LDAUTYPE= 2
#LDAUL= -1  2
#LDAUU= 0  2.2
#LDAUJ= 0  0.2










