vasp.5.4.1 08Jul2015 (build Apr 24 2014 00:09:29) complex standard with constrain (TS)    
 executed on IBM of Center for Computational Chemistry date 2016.06.17  15:09:53
 running on   24 total cores
 distrk:  each k-point on   24 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   1 cores,   24 groups


--------------------------------------------------------------------------------------------------------


 INCAR:
 POTCAR:   PAW_PBE Pt 05Jan2001                   
 POTCAR:   PAW_PBE O 08Apr2002                    

 ----------------------------------------------------------------------------- 
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|      For optimal performance we recommend to set                            |
|        NCORE= 4 - approx SQRT( number of cores)                             |
|      NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE).     |
|      This setting can  greatly improve the performance of VASP for DFT.     |
|      The default, NPAR=number of cores might be grossly inefficient         |
|      on modern multi-core architectures or massively parallel machines.     |
|      Do your own testing !!!!                                               |
|      Unfortunately you need to use the default for GW and RPA calculations. |
|      (for HF NCORE is supported but not extensively tested yet)             |
|                                                                             |
 ----------------------------------------------------------------------------- 

 POTCAR:   PAW_PBE Pt 05Jan2001                   
  local pseudopotential read in
  partial core-charges read in
  atomic valenz-charges read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:   PAW_PBE O 08Apr2002                    
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 15.12
 optimisation between [QCUT,QGAM] = [ 10.73, 21.62] = [ 32.26,130.87] Ry 
 Optimized for a Real-space Cutoff    1.60 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   2      9    10.734     3.643    0.28E-04    0.20E-04    0.48E-07
   2      9    10.734    46.462    0.45E-03    0.22E-03    0.31E-06
   0     10    10.734    13.796    0.18E-04    0.77E-06    0.13E-07
   0     10    10.734    57.669    0.41E-04    0.10E-04    0.24E-06
   1     10    10.734     7.440    0.91E-05    0.13E-04    0.23E-07
   1     10    10.734    10.255    0.28E-04    0.71E-04    0.78E-07
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 24.76
 optimisation between [QCUT,QGAM] = [ 10.64, 21.54] = [ 31.73,129.89] Ry 
 Optimized for a Real-space Cutoff    1.23 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8    10.645     4.192    0.69E-04    0.93E-04    0.58E-07
   0      8    10.645     8.473    0.40E-03    0.65E-03    0.17E-06
   1      7    10.645     2.474    0.80E-04    0.12E-03    0.30E-07
   1      7    10.645     3.912    0.24E-03    0.53E-03    0.16E-06
 PAW_PBE Pt 05Jan2001                   :
 energy of atom  1       EATOM= -729.1171
 kinetic energy error for atom=    0.0051 (will be added to EATOM!!)
 PAW_PBE O 08Apr2002                    :
 energy of atom  2       EATOM= -432.3788
 kinetic energy error for atom=    0.0389 (will be added to EATOM!!)
 
 
 POSCAR: Created by VASPy                        
  positions in direct lattice
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


--------------------------------------------------------------------------------------------------------


 ion  position               nearest neighbor table
   1  0.200  0.151  0.065-   3 2.81  27 2.81  16 2.81   6 2.81  38 2.81  80 2.81  14 2.81   8 2.81
                            73 2.81  25 2.81
   2  0.321  0.197  0.261-  15 2.77   7 2.79  27 2.80   3 2.80  74 2.80  38 2.81  39 2.81  26 2.81
                            14 2.81  35 2.82  28 2.87   4 2.91
   3  0.170  0.015  0.195-  79 2.76   7 2.77  74 2.79   2 2.80   1 2.81  73 2.81  14 2.81  78 2.81
                             6 2.81  27 2.81  75 2.81  90 2.84
   4  0.280  0.056  0.395-  13 2.69  85 2.69  77 2.70  79 2.77   7 2.78  76 2.81  28 2.82  74 2.90
                             2 2.91  15 3.03
   5  0.101  0.239  0.447-  20 2.71  44 2.71   7 2.72  31 2.73  28 2.73  77 2.80  29 2.81
   6  0.018  0.083  0.130-   8 2.81  80 2.81  19 2.81   1 2.81  89 2.81  27 2.81  17 2.81   3 2.81
                            30 2.81  78 2.81  18 2.82  90 2.82
   7  0.138  0.130  0.323-   5 2.72  77 2.74  27 2.75   3 2.77  18 2.77   4 2.78  28 2.79  90 2.79
                             2 2.79  31 2.81  79 2.82  20 2.98
   8  0.049  0.219  0.000-   6 2.81  30 2.81  17 2.81  25 2.81   1 2.81  32 2.81  80 2.81
   9  0.534  0.151  0.065-  11 2.81  35 2.81  24 2.81  14 2.81  46 2.81  88 2.81  16 2.81  22 2.81
                            81 2.81  33 2.81
  10  0.654  0.197  0.260-  15 2.76  23 2.78  47 2.79  35 2.80  46 2.80  82 2.81  11 2.81  34 2.81
                            22 2.81  43 2.81  36 2.89  12 2.90
  11  0.503  0.015  0.195-  15 2.73  82 2.78  10 2.81   9 2.81  81 2.81  22 2.81  86 2.81  14 2.81
                            35 2.81  83 2.81  74 2.82  87 2.82
  12  0.617  0.060  0.396-  21 2.70  93 2.70  85 2.72  36 2.79  84 2.79  15 2.82  87 2.82  10 2.90
                            82 2.91  23 2.94
  13  0.434  0.231  0.446-  85 2.64   4 2.69  15 2.71  36 2.72  39 2.74  37 2.75  28 2.76
  14  0.352  0.083  0.130-  74 2.80  16 2.81  88 2.81   3 2.81   9 2.81  35 2.81  73 2.81  11 2.81
                             1 2.81  86 2.81  38 2.81   2 2.81
  15  0.473  0.130  0.320-  13 2.71  35 2.72  85 2.72  11 2.73  10 2.76   2 2.77  74 2.78  36 2.80
                            12 2.82  87 2.83  39 2.84   4 3.03
  16  0.382  0.219  0.000-  14 2.81  38 2.81   1 2.81  33 2.81   9 2.81  40 2.81  88 2.81
  17  0.867  0.151  0.065-  19 2.81  43 2.81  22 2.81   8 2.81  96 2.81  30 2.81   6 2.81  24 2.81
                            89 2.81  41 2.81
  18  0.986  0.196  0.261-   7 2.77  23 2.78  43 2.79  19 2.79  31 2.79  90 2.80  42 2.81  30 2.82
                             6 2.82  27 2.83  44 2.90  20 2.91
  19  0.837  0.015  0.195-  95 2.77  23 2.78  90 2.79  18 2.79  17 2.81  89 2.81   6 2.81  94 2.81
                            22 2.81  43 2.81  91 2.81  82 2.83
  20  0.948  0.057  0.397-  77 2.69  93 2.70   5 2.71  23 2.80  95 2.80  92 2.80  44 2.82  90 2.91
                            18 2.91   7 2.98
  21  0.768  0.240  0.448-  12 2.70  44 2.70  36 2.71  23 2.73  47 2.74  45 2.80  93 2.81
  22  0.685  0.083  0.130-  24 2.81  96 2.81  11 2.81  17 2.81  81 2.81  43 2.81  19 2.81   9 2.81
                            94 2.81  46 2.81  82 2.81  10 2.81
  23  0.805  0.129  0.323-  21 2.73  93 2.75  43 2.77  10 2.78  18 2.78  19 2.78  44 2.79  20 2.80
                            82 2.80  95 2.81  47 2.81  12 2.94
  24  0.715  0.219  0.000-  22 2.81  46 2.81   9 2.81  41 2.81  17 2.81  48 2.81  96 2.81
  25  0.200  0.401  0.065-  27 2.81  51 2.81  40 2.81  30 2.81  62 2.81   8 2.81  38 2.81  32 2.81
                             1 2.81  49 2.81
  26  0.321  0.448  0.260-  39 2.76  50 2.79  51 2.80  62 2.80  31 2.80  59 2.81  27 2.81   2 2.81
                            38 2.81  63 2.82  28 2.87  52 2.89
  27  0.170  0.265  0.195-   7 2.75  31 2.78   2 2.80  25 2.81   1 2.81  38 2.81   6 2.81  30 2.81
                             3 2.81  51 2.81  26 2.81  18 2.83
  28  0.283  0.309  0.393-  37 2.70   5 2.73  13 2.76   7 2.79  31 2.79  52 2.80   4 2.82  26 2.87
                             2 2.87  39 2.89
  29  0.102  0.490  0.447-  44 2.71  31 2.72  55 2.73  68 2.73  52 2.75  53 2.80   5 2.81
  30  0.018  0.333  0.130-  32 2.81   8 2.81  43 2.81  25 2.81  51 2.81  17 2.81  41 2.81  27 2.81
                             6 2.81  54 2.81  42 2.81  18 2.82
  31  0.138  0.380  0.323-  29 2.72   5 2.73  51 2.76  27 2.78  42 2.78  28 2.79  18 2.79  55 2.79
                            26 2.80   7 2.81  52 2.84  44 2.96
  32  0.049  0.469  0.000-  30 2.81  54 2.81  41 2.81  49 2.81  25 2.81   8 2.81  56 2.81
  33  0.534  0.401  0.065-  35 2.81  59 2.81  48 2.81  38 2.81  16 2.81  70 2.81  46 2.81  40 2.81
                             9 2.81  57 2.81
  34  0.653  0.447  0.261-  59 2.78  35 2.79  47 2.79  71 2.79  58 2.80  10 2.81  70 2.81  46 2.82
                            39 2.82  67 2.83  60 2.89  36 2.89
  35  0.503  0.265  0.195-  15 2.72  34 2.79  10 2.80  33 2.81   9 2.81  46 2.81  14 2.81  38 2.81
                            11 2.81  59 2.81   2 2.82  39 2.84
  36  0.616  0.307  0.395-  45 2.71  21 2.71  13 2.72  12 2.79  15 2.80  60 2.81  39 2.82  34 2.89
                            10 2.89  47 2.95
  37  0.433  0.475  0.458-  97 1.79  28 2.70  13 2.75  39 2.75  60 2.80  52 2.81  63 2.84  61 3.10

  38  0.352  0.333  0.130-   2 2.81  40 2.81  16 2.81  27 2.81  33 2.81  59 2.81   1 2.81  25 2.81
                            35 2.81  14 2.81  62 2.81  26 2.81
  39  0.470  0.382  0.326-  13 2.74  37 2.75  60 2.76  26 2.76  63 2.78  59 2.79   2 2.81  36 2.82
                            34 2.82  35 2.84  15 2.84  28 2.89
  40  0.382  0.469  0.000-  38 2.81  62 2.81  25 2.81  57 2.81  33 2.81  16 2.81  64 2.81
  41  0.867  0.401  0.065-  43 2.81  67 2.81  46 2.81  32 2.81  54 2.81  24 2.81  30 2.81  48 2.81
                            65 2.81  17 2.81
  42  0.987  0.447  0.261-  31 2.78  55 2.78  47 2.79  67 2.79  43 2.80  54 2.81  66 2.81  18 2.81
                            30 2.81  51 2.82  44 2.90  68 2.91
  43  0.837  0.265  0.195-  23 2.77  47 2.78  18 2.79  42 2.80  41 2.81  17 2.81  30 2.81  22 2.81
                            46 2.81  19 2.81  67 2.81  10 2.81
  44  0.949  0.308  0.396-  21 2.70   5 2.71  29 2.71  23 2.79  47 2.80  68 2.80  20 2.82  42 2.90
                            18 2.90  31 2.96
  45  0.767  0.489  0.448-  68 2.70  36 2.71  60 2.71  47 2.73  71 2.75  21 2.80  69 2.81
  46  0.685  0.333  0.130-  10 2.80  48 2.81  24 2.81  41 2.81  35 2.81  67 2.81   9 2.81  33 2.81
                            43 2.81  70 2.81  22 2.81  34 2.82
  47  0.805  0.380  0.323-  45 2.73  21 2.74  67 2.76  43 2.78  68 2.78  10 2.79  42 2.79  34 2.79
                            44 2.80  71 2.81  23 2.81  36 2.95
  48  0.715  0.469  0.000-  46 2.81  70 2.81  33 2.81  65 2.81  41 2.81  24 2.81  72 2.81
  49  0.200  0.651  0.065-  51 2.81  75 2.81  64 2.81  54 2.81  86 2.81  32 2.81  62 2.81  56 2.81
                            25 2.81  73 2.81
  50  0.321  0.696  0.261-  87 2.77  26 2.79  63 2.79  51 2.80  62 2.81  83 2.81  55 2.81  75 2.81
                            86 2.81  74 2.82  76 2.86  52 2.89
  51  0.170  0.515  0.195-  31 2.76  55 2.77  26 2.80  50 2.80  49 2.81  25 2.81  62 2.81  30 2.81
                            54 2.81  27 2.81  75 2.81  42 2.82
  52  0.287  0.559  0.396-  29 2.75  63 2.78  61 2.79  28 2.80  76 2.80  37 2.81  31 2.84  55 2.84
                            50 2.89  26 2.89
  53  0.100  0.738  0.447-  68 2.70  55 2.72  92 2.72  79 2.73  76 2.73  29 2.80  77 2.82
  54  0.018  0.583  0.130-  56 2.81  32 2.81  67 2.81  49 2.81  41 2.81  75 2.81  65 2.81  51 2.81
                            30 2.81  78 2.81  42 2.81  66 2.82
  55  0.138  0.628  0.323-  53 2.72  29 2.73  75 2.77  51 2.77  76 2.78  42 2.78  66 2.79  31 2.79
                            50 2.81  79 2.81  52 2.84  68 2.97
  56  0.049  0.719  0.000-  54 2.81  78 2.81  65 2.81  73 2.81  49 2.81  32 2.81  80 2.81
  57  0.534  0.651  0.065-  59 2.81  83 2.81  72 2.81  62 2.81  40 2.81  94 2.81  70 2.81  64 2.81
                            33 2.81  81 2.81
  58  0.651  0.696  0.261-  83 2.77  59 2.77  71 2.79  34 2.80  95 2.81  82 2.81  94 2.83  70 2.83
                            91 2.86  63 2.87  60 2.88  84 2.88
  59  0.503  0.515  0.195-  58 2.77  34 2.78  39 2.79  57 2.81  33 2.81  70 2.81  38 2.81  62 2.81
                            35 2.81  83 2.81  26 2.81  63 2.93
  60  0.616  0.557  0.395-  69 2.70  45 2.71  39 2.76  63 2.77  37 2.80  36 2.81  84 2.84  58 2.88
                            34 2.89  71 2.94
  61  0.433  0.751  0.457-  98 1.79  76 2.71  85 2.76  87 2.77  52 2.79  63 2.79  84 2.81  37 3.10

  62  0.352  0.583  0.130-  26 2.80  50 2.81  64 2.81  40 2.81  51 2.81  57 2.81  83 2.81  25 2.81
                            49 2.81  59 2.81  38 2.81  86 2.81
  63  0.468  0.629  0.332-  84 2.76  60 2.77  87 2.78  39 2.78  52 2.78  50 2.79  61 2.79  26 2.82
                            37 2.84  58 2.87  83 2.91  59 2.93
  64  0.382  0.719  0.000-  62 2.81  86 2.81  49 2.81  81 2.81  57 2.81  40 2.81  88 2.81
  65  0.867  0.651  0.065-  67 2.81  91 2.81  70 2.81  56 2.81  78 2.81  48 2.81  54 2.81  72 2.81
                            89 2.81  41 2.81
  66  0.986  0.697  0.261-  79 2.78  91 2.78  55 2.79  71 2.79  67 2.80  90 2.80  42 2.81  78 2.81
                            54 2.82  75 2.84  68 2.90  92 2.92
  67  0.837  0.515  0.195-  47 2.76  71 2.78  42 2.79  66 2.80  65 2.81  41 2.81  54 2.81  46 2.81
                            70 2.81  43 2.81  91 2.81  34 2.83
  68  0.948  0.558  0.396-  53 2.70  45 2.70  29 2.73  47 2.78  71 2.80  44 2.80  92 2.81  66 2.90
                            42 2.91  55 2.97
  69  0.765  0.739  0.448-  60 2.70  92 2.71  84 2.71  71 2.73  95 2.74  45 2.81  93 2.82
  70  0.685  0.583  0.130-  72 2.81  48 2.81  65 2.81  59 2.81  91 2.81  33 2.81  57 2.81  67 2.81
                            46 2.81  94 2.81  34 2.81  58 2.83
  71  0.804  0.629  0.323-  69 2.73  45 2.75  91 2.76  67 2.78  66 2.79  34 2.79  58 2.79  92 2.80
                            95 2.80  68 2.80  47 2.81  60 2.94
  72  0.715  0.719  0.000-  70 2.81  94 2.81  57 2.81  89 2.81  65 2.81  48 2.81  96 2.81
  73  0.200  0.901  0.065-  75 2.81   3 2.81  88 2.81  78 2.81  14 2.81  56 2.81  86 2.81  80 2.81
                             1 2.81  49 2.81
  74  0.321  0.947  0.260-  15 2.78  87 2.79   3 2.79  14 2.80  75 2.80   2 2.80  79 2.81  86 2.81
                            11 2.82  50 2.82  76 2.87   4 2.90
  75  0.170  0.765  0.195-  55 2.77  79 2.77  74 2.80  73 2.81  49 2.81  86 2.81  54 2.81  78 2.81
                            51 2.81   3 2.81  50 2.81  66 2.84
  76  0.283  0.807  0.393-  61 2.71  53 2.73  85 2.76  55 2.78  79 2.79  52 2.80   4 2.81  50 2.86
                            74 2.87  87 2.89
  77  0.099  0.989  0.447-  92 2.69  20 2.69   4 2.70  79 2.72   7 2.74   5 2.80  53 2.82
  78  0.018  0.833  0.130-  80 2.81  56 2.81  91 2.81  73 2.81  65 2.81   3 2.81  89 2.81  75 2.81
                            54 2.81   6 2.81  66 2.81  90 2.82
  79  0.137  0.879  0.323-  77 2.72  53 2.73   3 2.76   4 2.77  75 2.77  90 2.78  66 2.78  76 2.79
                            74 2.81  55 2.81   7 2.82  92 2.98
  80  0.049  0.969  0.000-  78 2.81   6 2.81  89 2.81   1 2.81  73 2.81  56 2.81   8 2.81
  81  0.534  0.901  0.065-  83 2.81  11 2.81  86 2.81  96 2.81  22 2.81  64 2.81  94 2.81  88 2.81
                             9 2.81  57 2.81
  82  0.653  0.947  0.261-  11 2.78  95 2.78  83 2.79  23 2.80  10 2.81  22 2.81  58 2.81  94 2.82
                            87 2.82  19 2.83  84 2.87  12 2.91
  83  0.503  0.765  0.195-  58 2.77  82 2.79  81 2.81  57 2.81  94 2.81  62 2.81  86 2.81  59 2.81
                            11 2.81  50 2.81  87 2.81  63 2.91
  84  0.616  0.810  0.395-  93 2.71  69 2.71  63 2.76  87 2.77  12 2.79  61 2.81  60 2.84  82 2.87
                            58 2.88  95 2.93
  85  0.434  0.997  0.446-  13 2.64   4 2.69  12 2.72  87 2.72  15 2.72  61 2.76  76 2.76
  86  0.352  0.833  0.130-  88 2.81  64 2.81  75 2.81  81 2.81  49 2.81  11 2.81  73 2.81  83 2.81
                            14 2.81  62 2.81  50 2.81  74 2.81
  87  0.470  0.877  0.326-  85 2.72  61 2.77  84 2.77  50 2.77  63 2.78  74 2.79  83 2.81  11 2.82
                            82 2.82  12 2.82  15 2.83  76 2.89
  88  0.382  0.969  0.000-  86 2.81  14 2.81  73 2.81   9 2.81  81 2.81  64 2.81  16 2.81
  89  0.867  0.901  0.065-  91 2.81  19 2.81  80 2.81  94 2.81  72 2.81   6 2.81  78 2.81  96 2.81
                            17 2.81  65 2.81
  90  0.986  0.947  0.261-  79 2.78  19 2.79   7 2.79  95 2.79  91 2.79  18 2.80  66 2.80   6 2.82
                            78 2.82   3 2.84  20 2.91  92 2.92
  91  0.837  0.765  0.195-  71 2.76  95 2.78  66 2.78  90 2.79  89 2.81  65 2.81  78 2.81  70 2.81
                            94 2.81  67 2.81  19 2.81  58 2.86
  92  0.947  0.807  0.397-  77 2.69  69 2.71  53 2.72  71 2.80  20 2.80  95 2.80  68 2.81  90 2.92
                            66 2.92  79 2.98
  93  0.767  0.990  0.448-  20 2.70  12 2.70  84 2.71  95 2.74  23 2.75  21 2.81  69 2.82
  94  0.685  0.833  0.130-  96 2.81  72 2.81  89 2.81  83 2.81  57 2.81  19 2.81  81 2.81  91 2.81
                            22 2.81  70 2.81  82 2.82  58 2.83
  95  0.804  0.879  0.323-  93 2.74  69 2.74  19 2.77  82 2.78  91 2.78  90 2.79  20 2.80  71 2.80
                            92 2.80  58 2.81  23 2.81  84 2.93
  96  0.715  0.969  0.000-  94 2.81  22 2.81  81 2.81  17 2.81  89 2.81  72 2.81  24 2.81
  97  0.450  0.494  0.554-  37 1.79
  98  0.447  0.748  0.554-  61 1.79
 
  Warning from LATTYP: Monoclinic adjustement (A1->A3, A2->A1, A3->A2)!
  Warning from LATTYP: Got some problem with cell dimensions!
  Tried to take original basis but could not verify dimensions!
  LATTYP: Found a simple monoclinic cell.
 ALAT       =    15.6296026899
 B/A-ratio  =     1.1758992359
 C/A-ratio  =     1.7960530202
 COS(beta)  =    -0.9339475705
  
  Lattice vectors:
  
 A1 = ( -13.9654422400,  -7.0178987800,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000, -18.3788378600)
 A3 = (  27.9308844800,   2.8071595100,   0.0000000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


Analysis of constrained symmetry for selective dynamics:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The constrained configuration has the point symmetry C_1 .
 
 
 KPOINTS: mesh auto                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      2 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.000000  0.500000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.013426  0.044529  0.000000      1.000000
 
 
 Subroutine IBZKPT_HF returns following result:
 ==============================================
 
 Found      2 k-points in 1st BZ
 the following      2 k-points will be used (e.g. in the exchange kernel)
 Following reciprocal coordinates:   # in IRBZ
  0.000000  0.000000  0.000000    0.50000000   1 t-inv F
  0.000000  0.500000  0.000000    0.50000000   2 t-inv F


--------------------------------------------------------------------------------------------------------




 Dimension of arrays:
   k-points           NKPTS =      2   k-points in BZ     NKDIM =      2   number of bands    NBANDS=    600
   number of dos      NEDOS =    301   number of ions     NIONS =     98
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = 460800
   max r-space proj   IRMAX =   2797   max aug-charges    IRDMAX=   9882
   dimension x,y,z NGX =    80 NGY =   60 NGZ =   96
   dimension x,y,z NGXF=   160 NGYF=  120 NGZF=  192
   support grid    NGXF=   160 NGYF=  120 NGZF=  192
   ions per type =              96   2
 NGX,Y,Z   is equivalent  to a cutoff of   9.12,  8.88,  8.68 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  18.24, 17.77, 17.37 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    76 NGY =   58 NGZ =   95
 SYSTEM =  O2                                      
 POSCAR =  Created by VASPy                        

 Startparameter for this run:
   NWRITE =      1    write-flag & timer
   PREC   = normal    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  450.0 eV  33.07 Ry    5.75 a.u.  25.23 19.42 31.79*2*pi/ulx,y,z
   ENINI  =  450.0     initial cutoff
   ENAUG  =  605.4 eV  augmentation charge cutoff
   NELM   =    300;   NELMIN=  3; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      T    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =   -0.00050  -0.00050
 Ionic relaxation
   EDIFFG = -.5E-01   stopping-criterion for IOM
   NSW    =    900    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    900    inner block; outer block 
   IBRION =      5    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      2    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      0    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.0500    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.486E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS = 195.08 16.00
  Ionic Valenz
   ZVAL   =  10.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00
   NELECT =     972.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     1;   SIGMA  =   0.10  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     68    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.42E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      29.41       198.46
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.139542  2.153422 17.667925  1.298556
  Thomas-Fermi vector in A             =   2.276245
 
 Write flags
   LWAVE  =      F    write WAVECAR
   LCHARG =      F    write CHGCAR
   LVTOT  =      F    write LOCPOT, total local potential
   LVHAR  =      F    write LOCPOT, Hartree potential only
   LELF   =      F    write electronic localiz. function (ELF)
   LORBIT =      0    0 simple, 1 ext, 2 COOP (PROOUT)


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      F    correct potential (dipole corrections)
   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    --    GGA type
   LEXCH   =     8    internal setting for exchange type
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =    0.100 relaxation time in fs

 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field



--------------------------------------------------------------------------------------------------------


 finite differences
   using selective dynamics as specified on POSCAR
 charge density and potential will be updated during run
 non-spin polarized calculation
 RMM-DIIS sequential band-by-band and
  variant of blocked Davidson during initial phase
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands          114
 real space projection scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Methfessel and Paxton  Order N= 1 SIGMA  =   0.10


--------------------------------------------------------------------------------------------------------


  energy-cutoff  :      450.00
  volume of cell :     2882.04
      direct lattice vectors                 reciprocal lattice vectors
    13.965442240 -4.210739270  0.000000000     0.071605323  0.000000000  0.000000000
     0.000000000 11.228638050  0.000000000     0.026851996  0.089057996  0.000000000
     0.000000000  0.000000000 18.378837860     0.000000000  0.000000000  0.054410404

  length of vectors
    14.586428698 11.228638050 18.378837860     0.071605323  0.093018043  0.054410404


 
 k-points in units of 2pi/SCALE and weight: mesh auto                               
   0.00000000  0.00000000  0.00000000       0.500
   0.01342600  0.04452900  0.00000000       0.500
 
 k-points in reciprocal lattice and weights: mesh auto                               
   0.00000000  0.00000000  0.00000000       0.500
   0.00000000  0.50000000  0.00000000       0.500
 
 position of ions in fractional coordinates (direct lattice) 
   0.20018182  0.15131818  0.06512799
   0.32068024  0.19717865  0.26052653
   0.16987879  0.01495454  0.19538398
   0.27999241  0.05604977  0.39528478
   0.10057068  0.23914564  0.44660094
   0.01836364  0.08313636  0.13025599
   0.13802362  0.12975509  0.32250709
   0.04866667  0.21950000  0.00000000
   0.53351515  0.15131818  0.06512799
   0.65434547  0.19718568  0.26039041
   0.50321212  0.01495454  0.19538398
   0.61719290  0.05954138  0.39606425
   0.43366318  0.23130130  0.44623273
   0.35169697  0.08313636  0.13025599
   0.47299527  0.13004353  0.32043687
   0.38200000  0.21950000  0.00000000
   0.86684848  0.15131818  0.06512799
   0.98629622  0.19616208  0.26086184
   0.83654545  0.01495454  0.19538398
   0.94813861  0.05733559  0.39679076
   0.76812597  0.24048836  0.44793693
   0.68503030  0.08313636  0.13025599
   0.80493433  0.12949213  0.32328518
   0.71533333  0.21950000  0.00000000
   0.20018182  0.40131818  0.06512799
   0.32118788  0.44771019  0.26049275
   0.16987879  0.26495454  0.19538398
   0.28319878  0.30876509  0.39343817
   0.10182354  0.48964217  0.44700549
   0.01836364  0.33313636  0.13025599
   0.13798849  0.37959871  0.32287498
   0.04866667  0.46950000  0.00000000
   0.53351515  0.40131818  0.06512799
   0.65260725  0.44654838  0.26053027
   0.50321212  0.26495454  0.19538398
   0.61648338  0.30744062  0.39506334
   0.43338715  0.47495774  0.45757305
   0.35169697  0.33313636  0.13025599
   0.46991647  0.38201935  0.32582066
   0.38200000  0.46950000  0.00000000
   0.86684848  0.40131818  0.06512799
   0.98678943  0.44696386  0.26059350
   0.83654545  0.26495454  0.19538398
   0.94910173  0.30841856  0.39590352
   0.76681498  0.48903641  0.44785463
   0.68503030  0.33313636  0.13025599
   0.80499110  0.37981880  0.32300118
   0.71533333  0.46950000  0.00000000
   0.20018182  0.65131818  0.06512799
   0.32136533  0.69637133  0.26052198
   0.16987879  0.51495454  0.19538398
   0.28700372  0.55938791  0.39566598
   0.10029294  0.73843590  0.44655572
   0.01836364  0.58313636  0.13025599
   0.13786700  0.62845003  0.32294853
   0.04866667  0.71950000  0.00000000
   0.53351515  0.65131818  0.06512799
   0.65063483  0.69554633  0.26128882
   0.50321212  0.51495454  0.19538398
   0.61595600  0.55716589  0.39519634
   0.43297332  0.75115931  0.45681753
   0.35169697  0.58313636  0.13025599
   0.46781703  0.62873244  0.33205900
   0.38200000  0.71950000  0.00000000
   0.86684848  0.65131818  0.06512799
   0.98610489  0.69707621  0.26093814
   0.83654545  0.51495454  0.19538398
   0.94815051  0.55782409  0.39619215
   0.76546182  0.73853128  0.44795469
   0.68503030  0.58313636  0.13025599
   0.80391801  0.62941579  0.32307974
   0.71533333  0.71950000  0.00000000
   0.20018182  0.90131818  0.06512799
   0.32068419  0.94743317  0.26040711
   0.16987879  0.76495454  0.19538398
   0.28302037  0.80724803  0.39302015
   0.09911936  0.98880032  0.44665867
   0.01836364  0.83313636  0.13025599
   0.13719628  0.87853075  0.32284775
   0.04866667  0.96950000  0.00000000
   0.53351515  0.90131818  0.06512799
   0.65264269  0.94672161  0.26058843
   0.50321212  0.76495454  0.19538398
   0.61637317  0.81041728  0.39476185
   0.43424961  0.99682550  0.44622505
   0.35169697  0.83313636  0.13025599
   0.46974904  0.87663930  0.32563484
   0.38200000  0.96950000  0.00000000
   0.86684848  0.90131818  0.06512799
   0.98606722  0.94670657  0.26109405
   0.83654545  0.76495454  0.19538398
   0.94748054  0.80744682  0.39745733
   0.76736080  0.99018374  0.44836168
   0.68503030  0.83313636  0.13025599
   0.80374894  0.87881477  0.32331262
   0.71533333  0.96950000  0.00000000
   0.45022436  0.49389662  0.55396474
   0.44739456  0.74831923  0.55360067
 
 position of ions in cartesian coordinates  (Angst):
   2.79562761  0.85618363  1.19697684
   4.47844141  0.86374682  4.78817483
   2.37243239 -0.54739613  3.59093051
   3.91021785 -0.54961242  7.26487487
   1.40451399  2.26180289  8.20800620
   0.25645629  0.85618363  2.39395367
   1.92756084  0.87579143  5.92730544
   0.67965151  2.25976339  0.00000000
   7.45077502 -0.54739613  1.19697684
   9.13822391 -0.54115160  4.78567318
   7.02757980 -1.95097588  3.59093051
   8.61937186 -1.93026983  7.27920072
   6.05629808  0.77115597  8.20123891
   4.91160371 -0.54739613  2.39395367
   6.60558815 -0.53144806  5.88925721
   5.33479893  0.85618363  0.00000000
  12.10592244 -1.95097588  1.19697684
  13.77406294 -1.95040321  4.79433753
  11.68272722 -3.35455564  3.59093051
  13.24117496 -3.34856383  7.29255312
  10.72721882 -0.53402139  8.23256017
   9.56675112 -1.95097588  2.39395367
  11.24126396 -1.93534834  5.94160585
   9.98994634 -0.54739613  0.00000000
   2.79562761  3.66334314  1.19697684
   4.48553080  3.67473723  4.78755397
   2.37243239  2.25976339  3.59093051
   3.95499619  2.27453518  7.23093627
   1.42201072  5.06926229  8.21544138
   0.25645629  3.66334314  2.39395367
   1.92707032  3.68134293  5.93406686
   0.67965151  5.06692290  0.00000000
   7.45077502  2.25976339  1.19697684
   9.11394889  2.26617113  4.78824355
   7.02757980  0.85618363  3.59093051
   8.60946307  0.85628865  7.26080498
   6.05244327  3.50824826  8.40966086
   4.91160371  2.25976339  2.39395367
   6.56259126  2.31086124  5.98820500
   5.33479893  3.66334314  0.00000000
  12.10592244  0.85618363  1.19697684
  13.78095082  0.86368244  4.78940563
  11.68272722 -0.54739613  3.59093051
  13.25462534 -0.53329950  7.27624651
  10.70891027  2.26235495  8.23104769
   9.56675112  0.85618363  2.39395367
  11.24205676  0.87524015  5.93638624
   9.98994634  2.25976338  0.00000000
   2.79562761  6.47050265  1.19697684
   4.48800897  6.46611597  4.78809118
   2.37243239  5.06692290  3.59093051
   4.00813386  5.07266649  7.27188090
   1.40063528  7.86932203  8.20717515
   0.25645629  6.47050265  2.39395367
   1.92537356  6.47611591  5.93541869
   0.67965151  7.87408241  0.00000000
   7.45077502  5.06692290  1.19697684
   9.08640318  5.07038439  4.80218480
   7.02757980  3.66334314  3.59093051
   8.60209797  3.66258395  7.26324953
   6.04666389  6.61135827  8.39577538
   4.91160371  5.06692290  2.39395367
   6.53327169  5.08995347  6.10285855
   5.33479893  6.47050265  0.00000000
  12.10592244  3.66334314  1.19697684
  13.77139092  3.67498585  4.79573973
  11.68272722  2.25976338  3.59093051
  13.24134118  2.27119027  7.28155123
  10.69001285  5.06954030  8.23288665
   9.56675112  3.66334314  2.39395367
  11.22707052  3.68239297  5.93783021
   9.98994634  5.06692290  0.00000000
   2.79562761  9.27766217  1.19697684
   4.47849650  9.28806663  4.78597999
   2.37243239  7.87408241  3.59093051
   3.95250458  7.87257094  7.22325365
   1.38424565 10.68551513  8.20906735
   0.25645629  9.27766217  2.39395367
   1.91600678  9.28700606  5.93356638
   0.67965151 10.68124192  0.00000000
   7.45077502  7.87408241  1.19697684
   9.11444376  7.88228611  4.78931255
   7.02757980  6.47050265  3.59093051
   8.60792386  6.50449561  7.25526406
   6.06448780  9.36448081  8.20109792
   4.91160371  7.87408241  2.39395367
   6.56025311  7.86547471  5.98478983
   5.33479893  9.27766217  0.00000000
  12.10592244  6.47050265  1.19697684
  13.77086479  6.47815349  4.79860512
  11.68272722  5.06692290  3.59093051
  13.23198471  5.07693455  7.30480385
  10.71653294  7.88725856  8.24036661
   9.56675112  6.47050265  2.39395367
  11.22470943  6.48351576  5.94211024
   9.98994634  7.87408241  0.00000000
   6.28758232  3.65000893 10.18122822
   6.24806287  6.51874392 10.17453687
 


--------------------------------------------------------------------------------------------------------


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   62403
 k-point  2 :   0.0000 0.5000 0.0000  plane waves:   62516

 maximum and minimum number of plane-waves per node :     62516    62403

 maximum number of plane-waves:     62516
 maximum index in each direction: 
   IXMAX=   25   IYMAX=   19   IZMAX=   31
   IXMIN=  -25   IYMIN=  -19   IZMIN=  -31

 WARNING: aliasing errors must be expected set NGX to 102 to avoid them
 WARNING: aliasing errors must be expected set NGY to  78 to avoid them
 WARNING: aliasing errors must be expected set NGZ to 126 to avoid them
 aliasing errors are usually negligible using standard VASP settings
 and one can safely disregard these warnings

 serial   3D FFT for wavefunctions
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


 total amount of memory used by VASP on root node   163211. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:      45345. kBytes
   fftplans  :       7318. kBytes
   grid      :      27607. kBytes
   one-center:       1524. kBytes
   wavefun   :      51417. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0000
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 51   NGY = 39   NGZ = 63
  (NGX  =160   NGY  =120   NGZ  =192)
  gives a total of 125307 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     972.0000000 magnetization 
 keeping initial charge density in first step


--------------------------------------------------------------------------------------------------------


 Maximum index for non-local projection operator         2691
 Maximum index for augmentation-charges          681 (set IRDMAX)


--------------------------------------------------------------------------------------------------------


 First call to EWALD:  gamma=   0.125
 Maximum number of real-space cells 3x 3x 2
 Maximum number of reciprocal cells 3x 2x 3

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0060: real time    0.0056


----------------------------------------- Iteration    1(   1)  ---------------------------------------


    POTLOK:  cpu time    0.2530: real time    0.2529
    SETDIJ:  cpu time    0.0250: real time    0.0257
     EDDAV:  cpu time   38.5681: real time   38.5909
       DOS:  cpu time    0.0010: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   38.8511: real time   38.8768

 eigenvalue-minimisations  :  2400
 total energy-change (2. order) : 0.1020400E+05  (-0.3862025E+05)
 number of electron     972.0000000 magnetization 
 augmentation part      972.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4726.33116163
  Ewald energy   TEWEN  =    110089.62612338
  -Hartree energ DENC   =   -187973.97364309
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       375.02774309
  PAW double counting   =     55523.56415730   -52812.05975202
  entropy T*S    EENTRO =         0.00018173
  eigenvalues    EBANDS =      9416.05566667
  atomic energy  EATOM  =     70859.42762808
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     10203.99926677 eV

  energy without entropy =    10203.99908504  energy(sigma->0) =    10203.99920619


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(   2)  ---------------------------------------


     EDDAV:  cpu time   35.0647: real time   35.0688
       DOS:  cpu time    0.0010: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   35.0667: real time   35.0735

 eigenvalue-minimisations  :  2400
 total energy-change (2. order) :-0.9789076E+04  (-0.9153568E+04)
 number of electron     972.0000000 magnetization 
 augmentation part      972.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4726.33116163
  Ewald energy   TEWEN  =    110089.62612338
  -Hartree energ DENC   =   -187973.97364309
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       375.02774309
  PAW double counting   =     55523.56415730   -52812.05975202
  entropy T*S    EENTRO =        -0.01146516
  eigenvalues    EBANDS =      -373.00865573
  atomic energy  EATOM  =     70859.42762808
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       414.92329747 eV

  energy without entropy =      414.93476264  energy(sigma->0) =      414.92711919


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(   3)  ---------------------------------------


     EDDAV:  cpu time   43.9843: real time   43.9881
       DOS:  cpu time    0.0010: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   43.9863: real time   44.0043

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) :-0.9408999E+03  (-0.8441348E+03)
 number of electron     972.0000000 magnetization 
 augmentation part      972.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4726.33116163
  Ewald energy   TEWEN  =    110089.62612338
  -Hartree energ DENC   =   -187973.97364309
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       375.02774309
  PAW double counting   =     55523.56415730   -52812.05975202
  entropy T*S    EENTRO =         0.01251003
  eigenvalues    EBANDS =     -1313.93252456
  atomic energy  EATOM  =     70859.42762808
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -525.97659616 eV

  energy without entropy =     -525.98910619  energy(sigma->0) =     -525.98076617


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(   4)  ---------------------------------------


     EDDAV:  cpu time   44.8072: real time   44.8109
       DOS:  cpu time    0.0010: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   44.8082: real time   44.8254

 eigenvalue-minimisations  :  3192
 total energy-change (2. order) :-0.7050536E+02  (-0.6469556E+02)
 number of electron     972.0000000 magnetization 
 augmentation part      972.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4726.33116163
  Ewald energy   TEWEN  =    110089.62612338
  -Hartree energ DENC   =   -187973.97364309
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       375.02774309
  PAW double counting   =     55523.56415730   -52812.05975202
  entropy T*S    EENTRO =         0.01398023
  eigenvalues    EBANDS =     -1384.43935667
  atomic energy  EATOM  =     70859.42762808
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -596.48195807 eV

  energy without entropy =     -596.49593830  energy(sigma->0) =     -596.48661815


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(   5)  ---------------------------------------


     EDDAV:  cpu time   43.5204: real time   43.5262
       DOS:  cpu time    0.0010: real time    0.0009
    CHARGE:  cpu time    1.5718: real time    1.5735
    MIXING:  cpu time    0.0120: real time    0.0120
    --------------------------------------------
      LOOP:  cpu time   45.1051: real time   45.1276

 eigenvalue-minimisations  :  3048
 total energy-change (2. order) :-0.1634192E+01  (-0.1616103E+01)
 number of electron     971.9999919 magnetization 
 augmentation part      282.2771390 magnetization 

 Broyden mixing:
  rms(total) = 0.40808E+01    rms(broyden)= 0.40804E+01
  rms(prec ) = 0.47535E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4726.33116163
  Ewald energy   TEWEN  =    110089.62612338
  -Hartree energ DENC   =   -187973.97364309
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       375.02774309
  PAW double counting   =     55523.56415730   -52812.05975202
  entropy T*S    EENTRO =         0.01418465
  eigenvalues    EBANDS =     -1386.07375305
  atomic energy  EATOM  =     70859.42762808
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -598.11615003 eV

  energy without entropy =     -598.13033467  energy(sigma->0) =     -598.12087824


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(   6)  ---------------------------------------


    POTLOK:  cpu time    0.2340: real time    0.2340
    SETDIJ:  cpu time    0.0280: real time    0.0274
    EDDIAG:  cpu time    6.9649: real time    6.9654
  RMM-DIIS:  cpu time   15.7876: real time   15.7890
    ORTHCH:  cpu time    2.7596: real time    2.7600
       DOS:  cpu time    0.0010: real time    0.0013
    CHARGE:  cpu time    1.5798: real time    1.5796
    MIXING:  cpu time    0.0110: real time    0.0111
    --------------------------------------------
      LOOP:  cpu time   27.3668: real time   27.3810

 eigenvalue-minimisations  :  2417
 total energy-change (2. order) :-0.1464074E+02  (-0.1223860E+02)
 number of electron     971.9999934 magnetization 
 augmentation part      301.4703840 magnetization 

 Broyden mixing:
  rms(total) = 0.57004E+01    rms(broyden)= 0.56992E+01
  rms(prec ) = 0.95671E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3981
  0.3981

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4726.33116163
  Ewald energy   TEWEN  =    110089.62612338
  -Hartree energ DENC   =   -186828.70788627
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       353.35308715
  PAW double counting   =     55337.43161660   -52747.77748835
  entropy T*S    EENTRO =         0.00383030
  eigenvalues    EBANDS =     -2402.44496154
  atomic energy  EATOM  =     70859.42762808
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -612.75688902 eV

  energy without entropy =     -612.76071933  energy(sigma->0) =     -612.75816579


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(   7)  ---------------------------------------


    POTLOK:  cpu time    0.2360: real time    0.2353
    SETDIJ:  cpu time    0.0270: real time    0.0274
    EDDIAG:  cpu time    6.1181: real time    6.1180
  RMM-DIIS:  cpu time   13.3050: real time   13.3063
    ORTHCH:  cpu time    2.4366: real time    2.4371
       DOS:  cpu time    0.0010: real time    0.0011
    CHARGE:  cpu time    1.5498: real time    1.5498
    MIXING:  cpu time    0.0110: real time    0.0103
    --------------------------------------------
      LOOP:  cpu time   23.6864: real time   23.7022

 eigenvalue-minimisations  :  2434
 total energy-change (2. order) : 0.1282108E+02  (-0.5554082E+01)
 number of electron     971.9999921 magnetization 
 augmentation part      297.3539664 magnetization 

 Broyden mixing:
  rms(total) = 0.37660E+01    rms(broyden)= 0.37654E+01
  rms(prec ) = 0.80521E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4357
  0.7017  0.1697

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4726.33116163
  Ewald energy   TEWEN  =    110089.62612338
  -Hartree energ DENC   =   -187266.95874489
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       349.36014463
  PAW double counting   =     55529.52861629   -52951.31045373
  entropy T*S    EENTRO =        -0.03994322
  eigenvalues    EBANDS =     -1935.90034548
  atomic energy  EATOM  =     70859.42762808
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -599.93581331 eV

  energy without entropy =     -599.89587009  energy(sigma->0) =     -599.92249891


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(   8)  ---------------------------------------


    POTLOK:  cpu time    0.2070: real time    0.2074
    SETDIJ:  cpu time    0.0270: real time    0.0264
    EDDIAG:  cpu time    6.0631: real time    6.0634
  RMM-DIIS:  cpu time   13.8359: real time   13.8371
    ORTHCH:  cpu time    2.7786: real time    2.7789
       DOS:  cpu time    0.0010: real time    0.0013
    CHARGE:  cpu time    1.5628: real time    1.5632
    MIXING:  cpu time    0.0120: real time    0.0115
    --------------------------------------------
      LOOP:  cpu time   24.4893: real time   24.5027

 eigenvalue-minimisations  :  2562
 total energy-change (2. order) : 0.5187130E+01  (-0.2750026E+01)
 number of electron     971.9999903 magnetization 
 augmentation part      297.2649224 magnetization 

 Broyden mixing:
  rms(total) = 0.39779E+01    rms(broyden)= 0.39775E+01
  rms(prec ) = 0.69429E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4758
  1.1028  0.1965  0.1281

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4726.33116163
  Ewald energy   TEWEN  =    110089.62612338
  -Hartree energ DENC   =   -187345.93129309
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       346.60124909
  PAW double counting   =     55695.77024145   -53133.71098476
  entropy T*S    EENTRO =        -0.03269525
  eigenvalues    EBANDS =     -1832.83011403
  atomic energy  EATOM  =     70859.42762808
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -594.74868349 eV

  energy without entropy =     -594.71598825  energy(sigma->0) =     -594.73778508


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(   9)  ---------------------------------------


    POTLOK:  cpu time    0.2350: real time    0.2364
    SETDIJ:  cpu time    0.0280: real time    0.0271
    EDDIAG:  cpu time    6.9269: real time    6.9479
  RMM-DIIS:  cpu time   15.5826: real time   15.5855
    ORTHCH:  cpu time    2.7736: real time    2.7741
       DOS:  cpu time    0.0010: real time    0.0016
    CHARGE:  cpu time    1.4828: real time    1.4823
    MIXING:  cpu time    0.0120: real time    0.0124
    --------------------------------------------
      LOOP:  cpu time   27.0429: real time   27.0807

 eigenvalue-minimisations  :  2414
 total energy-change (2. order) : 0.3089837E+02  (-0.1587999E+01)
 number of electron     971.9999911 magnetization 
 augmentation part      301.0989073 magnetization 

 Broyden mixing:
  rms(total) = 0.21572E+01    rms(broyden)= 0.21571E+01
  rms(prec ) = 0.33666E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4614
  1.2174  0.2547  0.2547  0.1187

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4726.33116163
  Ewald energy   TEWEN  =    110089.62612338
  -Hartree energ DENC   =   -187087.26312037
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       343.23835748
  PAW double counting   =     56018.73905156   -53490.88368976
  entropy T*S    EENTRO =         0.02769533
  eigenvalues    EBANDS =     -2023.09352528
  atomic energy  EATOM  =     70859.42762808
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -563.85031795 eV

  energy without entropy =     -563.87801328  energy(sigma->0) =     -563.85954972


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  10)  ---------------------------------------


    POTLOK:  cpu time    0.2330: real time    0.2332
    SETDIJ:  cpu time    0.0260: real time    0.0255
    EDDIAG:  cpu time    6.9049: real time    6.9058
  RMM-DIIS:  cpu time   13.7439: real time   13.7452
    ORTHCH:  cpu time    2.3586: real time    2.3587
       DOS:  cpu time    0.0020: real time    0.0015
    CHARGE:  cpu time    1.3858: real time    1.3862
    MIXING:  cpu time    0.0120: real time    0.0116
    --------------------------------------------
      LOOP:  cpu time   24.6672: real time   24.6820

 eigenvalue-minimisations  :  2425
 total energy-change (2. order) : 0.4415141E+01  (-0.4769468E+00)
 number of electron     971.9999922 magnetization 
 augmentation part      301.8348595 magnetization 

 Broyden mixing:
  rms(total) = 0.16526E+01    rms(broyden)= 0.16524E+01
  rms(prec ) = 0.26207E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4345
  1.2779  0.3049  0.3049  0.1207  0.1642

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4726.33116163
  Ewald energy   TEWEN  =    110089.62612338
  -Hartree energ DENC   =   -187050.92301937
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       342.84360752
  PAW double counting   =     56187.23320880   -53668.88456509
  entropy T*S    EENTRO =        -0.02536828
  eigenvalues    EBANDS =     -2045.06395373
  atomic energy  EATOM  =     70859.42762808
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -559.43517705 eV

  energy without entropy =     -559.40980877  energy(sigma->0) =     -559.42672096


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  11)  ---------------------------------------


    POTLOK:  cpu time    0.2190: real time    0.2191
    SETDIJ:  cpu time    0.0250: real time    0.0250
    EDDIAG:  cpu time    6.3020: real time    6.3027
  RMM-DIIS:  cpu time   13.7939: real time   13.7957
    ORTHCH:  cpu time    2.4306: real time    2.4317
       DOS:  cpu time    0.0010: real time    0.0009
    CHARGE:  cpu time    1.2218: real time    1.2221
    MIXING:  cpu time    0.0120: real time    0.0128
    --------------------------------------------
      LOOP:  cpu time   24.0084: real time   24.0229

 eigenvalue-minimisations  :  2542
 total energy-change (2. order) : 0.1881077E+01  (-0.1862489E+00)
 number of electron     971.9999908 magnetization 
 augmentation part      301.9377468 magnetization 

 Broyden mixing:
  rms(total) = 0.12354E+01    rms(broyden)= 0.12352E+01
  rms(prec ) = 0.21102E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4120
  1.3067  0.3758  0.3758  0.1869  0.1251  0.1019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4726.33116163
  Ewald energy   TEWEN  =    110089.62612338
  -Hartree energ DENC   =   -187045.92278058
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       342.99645713
  PAW double counting   =     56306.69041277   -53793.57400150
  entropy T*S    EENTRO =        -0.01498497
  eigenvalues    EBANDS =     -2043.11411555
  atomic energy  EATOM  =     70859.42762808
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -557.55409961 eV

  energy without entropy =     -557.53911464  energy(sigma->0) =     -557.54910462


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  12)  ---------------------------------------


    POTLOK:  cpu time    0.2250: real time    0.2258
    SETDIJ:  cpu time    0.0230: real time    0.0237
    EDDIAG:  cpu time    6.2241: real time    6.2248
  RMM-DIIS:  cpu time   16.2115: real time   16.2155
    ORTHCH:  cpu time    2.7656: real time    2.7657
       DOS:  cpu time    0.0010: real time    0.0013
    CHARGE:  cpu time    1.5578: real time    1.5571
    MIXING:  cpu time    0.0160: real time    0.0160
    --------------------------------------------
      LOOP:  cpu time   27.0269: real time   27.0447

 eigenvalue-minimisations  :  2485
 total energy-change (2. order) : 0.1419011E+01  (-0.6941890E-01)
 number of electron     971.9999918 magnetization 
 augmentation part      302.1763978 magnetization 

 Broyden mixing:
  rms(total) = 0.73959E+00    rms(broyden)= 0.73930E+00
  rms(prec ) = 0.11613E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4087
  1.3220  0.5780  0.3801  0.1825  0.1825  0.1147  0.1010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4726.33116163
  Ewald energy   TEWEN  =    110089.62612338
  -Hartree energ DENC   =   -187045.15485994
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       343.12345871
  PAW double counting   =     56415.75341868   -53906.46224534
  entropy T*S    EENTRO =        -0.06627335
  eigenvalues    EBANDS =     -2038.71349998
  atomic energy  EATOM  =     70859.42762808
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -556.13508814 eV

  energy without entropy =     -556.06881479  energy(sigma->0) =     -556.11299702


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  13)  ---------------------------------------


    POTLOK:  cpu time    0.2380: real time    0.2375
    SETDIJ:  cpu time    0.0270: real time    0.0271
    EDDIAG:  cpu time    6.9159: real time    6.9176
  RMM-DIIS:  cpu time   14.9187: real time   14.9204
    ORTHCH:  cpu time    2.2717: real time    2.2711
       DOS:  cpu time    0.0010: real time    0.0011
    CHARGE:  cpu time    1.2398: real time    1.2406
    MIXING:  cpu time    0.0100: real time    0.0091
    --------------------------------------------
      LOOP:  cpu time   25.6231: real time   25.6393

 eigenvalue-minimisations  :  2424
 total energy-change (2. order) : 0.6790552E+00  (-0.4449064E-01)
 number of electron     971.9999917 magnetization 
 augmentation part      302.0850026 magnetization 

 Broyden mixing:
  rms(total) = 0.38496E+00    rms(broyden)= 0.38490E+00
  rms(prec ) = 0.52838E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4616
  1.4039  0.6974  0.6974  0.2725  0.2357  0.1710  0.1181  0.0963

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4726.33116163
  Ewald energy   TEWEN  =    110089.62612338
  -Hartree energ DENC   =   -187044.96758500
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       343.24107490
  PAW double counting   =     56563.01675061   -54057.87993322
  entropy T*S    EENTRO =        -0.05527145
  eigenvalues    EBANDS =     -2034.19598184
  atomic energy  EATOM  =     70859.42762808
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -555.45603291 eV

  energy without entropy =     -555.40076146  energy(sigma->0) =     -555.43760910


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  14)  ---------------------------------------


    POTLOK:  cpu time    0.1960: real time    0.1953
    SETDIJ:  cpu time    0.0240: real time    0.0249
    EDDIAG:  cpu time    6.0501: real time    6.0511
  RMM-DIIS:  cpu time   13.7729: real time   13.7741
    ORTHCH:  cpu time    2.4546: real time    2.4544
       DOS:  cpu time    0.0010: real time    0.0017
    CHARGE:  cpu time    1.3988: real time    1.3986
    MIXING:  cpu time    0.0080: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time   23.9064: real time   23.9207

 eigenvalue-minimisations  :  2535
 total energy-change (2. order) :-0.4024810E-01  (-0.2614538E-01)
 number of electron     971.9999922 magnetization 
 augmentation part      302.1020854 magnetization 

 Broyden mixing:
  rms(total) = 0.49682E+00    rms(broyden)= 0.49672E+00
  rms(prec ) = 0.81571E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4775
  1.5287  0.8299  0.8299  0.3268  0.2127  0.2127  0.1432  0.1175  0.0965

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4726.33116163
  Ewald energy   TEWEN  =    110089.62612338
  -Hartree energ DENC   =   -187041.01474745
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       343.29197733
  PAW double counting   =     56731.37349692   -54231.38105127
  entropy T*S    EENTRO =        -0.06605080
  eigenvalues    EBANDS =     -2033.08481883
  atomic energy  EATOM  =     70859.42762808
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -555.49628102 eV

  energy without entropy =     -555.43023022  energy(sigma->0) =     -555.47426408


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  15)  ---------------------------------------


    POTLOK:  cpu time    0.1950: real time    0.1947
    SETDIJ:  cpu time    0.0240: real time    0.0239
    EDDIAG:  cpu time    6.2301: real time    6.2302
  RMM-DIIS:  cpu time   15.5096: real time   15.5115
    ORTHCH:  cpu time    2.7626: real time    2.7629
       DOS:  cpu time    0.0020: real time    0.0017
    CHARGE:  cpu time    1.5458: real time    1.5461
    MIXING:  cpu time    0.0160: real time    0.0161
    --------------------------------------------
      LOOP:  cpu time   26.2860: real time   26.3000

 eigenvalue-minimisations  :  2493
 total energy-change (2. order) : 0.9898985E-01  (-0.1183653E-01)
 number of electron     971.9999917 magnetization 
 augmentation part      302.1255858 magnetization 

 Broyden mixing:
  rms(total) = 0.41824E+00    rms(broyden)= 0.41821E+00
  rms(prec ) = 0.67599E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5288
  1.9875  0.9556  0.9556  0.4344  0.2410  0.2410  0.1591  0.1178  0.0956  0.1003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4726.33116163
  Ewald energy   TEWEN  =    110089.62612338
  -Hartree energ DENC   =   -187040.29884116
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       343.26078860
  PAW double counting   =     56825.81774002   -54328.77884249
  entropy T*S    EENTRO =        -0.06110465
  eigenvalues    EBANDS =     -2030.72194457
  atomic energy  EATOM  =     70859.42762808
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -555.39729117 eV

  energy without entropy =     -555.33618652  energy(sigma->0) =     -555.37692295


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  16)  ---------------------------------------


    POTLOK:  cpu time    0.2410: real time    0.2406
    SETDIJ:  cpu time    0.0270: real time    0.0278
    EDDIAG:  cpu time    6.9179: real time    6.9179
  RMM-DIIS:  cpu time   15.4357: real time   15.4372
    ORTHCH:  cpu time    2.4516: real time    2.4521
       DOS:  cpu time    0.0010: real time    0.0009
    CHARGE:  cpu time    1.2448: real time    1.2451
    MIXING:  cpu time    0.0130: real time    0.0127
    --------------------------------------------
      LOOP:  cpu time   26.3330: real time   26.3491

 eigenvalue-minimisations  :  2417
 total energy-change (2. order) : 0.9911557E-01  (-0.1762539E-01)
 number of electron     971.9999920 magnetization 
 augmentation part      302.0807901 magnetization 

 Broyden mixing:
  rms(total) = 0.28248E+00    rms(broyden)= 0.28242E+00
  rms(prec ) = 0.41792E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5544
  2.2604  1.0514  1.0514  0.5325  0.2908  0.2224  0.2224  0.1607  0.1178  0.0966
  0.0919

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4726.33116163
  Ewald energy   TEWEN  =    110089.62612338
  -Hartree energ DENC   =   -187040.02447594
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       343.14294247
  PAW double counting   =     56982.03501420   -54489.88756427
  entropy T*S    EENTRO =        -0.08096371
  eigenvalues    EBANDS =     -2025.86804142
  atomic energy  EATOM  =     70859.42762808
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -555.29817560 eV

  energy without entropy =     -555.21721189  energy(sigma->0) =     -555.27118770


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  17)  ---------------------------------------


    POTLOK:  cpu time    0.1890: real time    0.1902
    SETDIJ:  cpu time    0.0230: real time    0.0229
    EDDIAG:  cpu time    5.9961: real time    5.9962
  RMM-DIIS:  cpu time   13.0090: real time   13.0101
    ORTHCH:  cpu time    2.4596: real time    2.4604
       DOS:  cpu time    0.0000: real time    0.0009
    CHARGE:  cpu time    1.4528: real time    1.4521
    MIXING:  cpu time    0.0140: real time    0.0142
    --------------------------------------------
      LOOP:  cpu time   23.1455: real time   23.1613

 eigenvalue-minimisations  :  2415
 total energy-change (2. order) : 0.2489087E-01  (-0.1211318E-01)
 number of electron     971.9999921 magnetization 
 augmentation part      302.0451829 magnetization 

 Broyden mixing:
  rms(total) = 0.25333E+00    rms(broyden)= 0.25313E+00
  rms(prec ) = 0.35126E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5482
  2.2034  1.1677  1.1677  0.5645  0.3705  0.2347  0.2347  0.1734  0.1562  0.1178
  0.0966  0.0918

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4726.33116163
  Ewald energy   TEWEN  =    110089.62612338
  -Hartree energ DENC   =   -187042.51881099
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       343.02189817
  PAW double counting   =     57073.46585651   -54584.13894245
  entropy T*S    EENTRO =        -0.06309695
  eigenvalues    EBANDS =     -2020.42510211
  atomic energy  EATOM  =     70859.42762808
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -555.27328473 eV

  energy without entropy =     -555.21018778  energy(sigma->0) =     -555.25225241


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  18)  ---------------------------------------


    POTLOK:  cpu time    0.2200: real time    0.2195
    SETDIJ:  cpu time    0.0250: real time    0.0256
    EDDIAG:  cpu time    6.0671: real time    6.0667
  RMM-DIIS:  cpu time   14.4308: real time   14.4323
    ORTHCH:  cpu time    2.7636: real time    2.7652
       DOS:  cpu time    0.0020: real time    0.0018
    CHARGE:  cpu time    1.5498: real time    1.5502
    MIXING:  cpu time    0.0180: real time    0.0179
    --------------------------------------------
      LOOP:  cpu time   25.0772: real time   25.0928

 eigenvalue-minimisations  :  2414
 total energy-change (2. order) : 0.5064672E-01  (-0.5667961E-02)
 number of electron     971.9999918 magnetization 
 augmentation part      302.0616603 magnetization 

 Broyden mixing:
  rms(total) = 0.16246E+00    rms(broyden)= 0.16223E+00
  rms(prec ) = 0.22772E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5363
  2.2977  1.1471  1.1471  0.6283  0.4092  0.2448  0.2448  0.2361  0.1617  0.1494
  0.1178  0.0966  0.0917

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4726.33116163
  Ewald energy   TEWEN  =    110089.62612338
  -Hartree energ DENC   =   -187045.13445242
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       342.99727142
  PAW double counting   =     57094.89832990   -54606.10213577
  entropy T*S    EENTRO =        -0.06850153
  eigenvalues    EBANDS =     -2017.19806271
  atomic energy  EATOM  =     70859.42762808
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -555.22263801 eV

  energy without entropy =     -555.15413648  energy(sigma->0) =     -555.19980417


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  19)  ---------------------------------------


    POTLOK:  cpu time    0.2380: real time    0.2381
    SETDIJ:  cpu time    0.0250: real time    0.0253
    EDDIAG:  cpu time    6.9299: real time    6.9317
  RMM-DIIS:  cpu time   15.5656: real time   15.5668
    ORTHCH:  cpu time    2.7026: real time    2.7032
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    1.2308: real time    1.2305
    MIXING:  cpu time    0.0130: real time    0.0134
    --------------------------------------------
      LOOP:  cpu time   26.7059: real time   26.7245

 eigenvalue-minimisations  :  2417
 total energy-change (2. order) : 0.2087341E-01  (-0.1679672E-02)
 number of electron     971.9999920 magnetization 
 augmentation part      302.0634565 magnetization 

 Broyden mixing:
  rms(total) = 0.10090E+00    rms(broyden)= 0.10070E+00
  rms(prec ) = 0.13460E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5295
  2.4425  0.9847  0.9556  0.9556  0.4596  0.3563  0.2377  0.2377  0.1841  0.1587
  0.1178  0.1351  0.0966  0.0917

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4726.33116163
  Ewald energy   TEWEN  =    110089.62612338
  -Hartree energ DENC   =   -187046.00857679
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       343.01985369
  PAW double counting   =     57118.85135316   -54630.50968821
  entropy T*S    EENTRO =        -0.07181099
  eigenvalues    EBANDS =     -2015.86780854
  atomic energy  EATOM  =     70859.42762808
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -555.20176460 eV

  energy without entropy =     -555.12995361  energy(sigma->0) =     -555.17782761


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  20)  ---------------------------------------


    POTLOK:  cpu time    0.1980: real time    0.1984
    SETDIJ:  cpu time    0.0240: real time    0.0238
    EDDIAG:  cpu time    5.7341: real time    5.7483
  RMM-DIIS:  cpu time   13.3380: real time   13.3398
    ORTHCH:  cpu time    2.4396: real time    2.4404
       DOS:  cpu time    0.0010: real time    0.0012
    CHARGE:  cpu time    1.4528: real time    1.4524
    MIXING:  cpu time    0.0130: real time    0.0135
    --------------------------------------------
      LOOP:  cpu time   23.2025: real time   23.2314

 eigenvalue-minimisations  :  2415
 total energy-change (2. order) : 0.6187484E-02  (-0.9489960E-03)
 number of electron     971.9999919 magnetization 
 augmentation part      302.0568612 magnetization 

 Broyden mixing:
  rms(total) = 0.57549E-01    rms(broyden)= 0.57432E-01
  rms(prec ) = 0.78853E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5340
  2.4793  1.1463  0.9497  0.9497  0.6135  0.3789  0.2526  0.2382  0.2382  0.1710
  0.1577  0.1178  0.0966  0.0917  0.1289

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4726.33116163
  Ewald energy   TEWEN  =    110089.62612338
  -Hartree energ DENC   =   -187046.83019800
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       343.04554839
  PAW double counting   =     57142.13463431   -54654.21233401
  entropy T*S    EENTRO =        -0.07237152
  eigenvalues    EBANDS =     -2014.64576937
  atomic energy  EATOM  =     70859.42762808
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -555.19557712 eV

  energy without entropy =     -555.12320560  energy(sigma->0) =     -555.17145328


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  21)  ---------------------------------------


    POTLOK:  cpu time    0.1650: real time    0.1671
    SETDIJ:  cpu time    0.0210: real time    0.0207
    EDDIAG:  cpu time    6.1141: real time    6.1149
  RMM-DIIS:  cpu time   14.3958: real time   14.3972
    ORTHCH:  cpu time    2.7556: real time    2.7549
       DOS:  cpu time    0.0010: real time    0.0012
    CHARGE:  cpu time    1.5518: real time    1.5519
    MIXING:  cpu time    0.0210: real time    0.0208
    --------------------------------------------
      LOOP:  cpu time   25.0262: real time   25.0428

 eigenvalue-minimisations  :  2435
 total energy-change (2. order) : 0.1211856E-02  (-0.3386569E-03)
 number of electron     971.9999920 magnetization 
 augmentation part      302.0602589 magnetization 

 Broyden mixing:
  rms(total) = 0.34389E-01    rms(broyden)= 0.34350E-01
  rms(prec ) = 0.48935E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5599
  2.4974  1.3235  1.0812  1.0812  0.7874  0.4212  0.3359  0.2385  0.2385  0.2053
  0.1618  0.1560  0.1178  0.0917  0.0966  0.1254

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4726.33116163
  Ewald energy   TEWEN  =    110089.62612338
  -Hartree energ DENC   =   -187047.97132908
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       343.06296240
  PAW double counting   =     57150.40804448   -54662.52782971
  entropy T*S    EENTRO =        -0.07148965
  eigenvalues    EBANDS =     -2013.47963678
  atomic energy  EATOM  =     70859.42762808
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -555.19436526 eV

  energy without entropy =     -555.12287561  energy(sigma->0) =     -555.17053538


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  22)  ---------------------------------------


    POTLOK:  cpu time    0.2400: real time    0.2395
    SETDIJ:  cpu time    0.0260: real time    0.0265
    EDDIAG:  cpu time    6.9289: real time    6.9287
  RMM-DIIS:  cpu time   15.5086: real time   15.5100
    ORTHCH:  cpu time    2.7326: real time    2.7333
       DOS:  cpu time    0.0010: real time    0.0009
    CHARGE:  cpu time    1.2588: real time    1.2587
    MIXING:  cpu time    0.0150: real time    0.0151
    --------------------------------------------
      LOOP:  cpu time   26.7119: real time   26.7277

 eigenvalue-minimisations  :  2418
 total energy-change (2. order) :-0.7268240E-03  (-0.1856500E-03)
 number of electron     971.9999919 magnetization 
 augmentation part      302.0599673 magnetization 

 Broyden mixing:
  rms(total) = 0.31181E-01    rms(broyden)= 0.31165E-01
  rms(prec ) = 0.45392E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5677
  2.5191  1.7093  1.1030  0.9148  0.9148  0.4797  0.3503  0.2672  0.2299  0.2299
  0.1868  0.1616  0.1539  0.0966  0.0917  0.1178  0.1247

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4726.33116163
  Ewald energy   TEWEN  =    110089.62612338
  -Hartree energ DENC   =   -187050.01240297
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       343.07814432
  PAW double counting   =     57155.37883269   -54667.33123608
  entropy T*S    EENTRO =        -0.07245636
  eigenvalues    EBANDS =     -2011.62088678
  atomic energy  EATOM  =     70859.42762808
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -555.19509209 eV

  energy without entropy =     -555.12263573  energy(sigma->0) =     -555.17093997


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  23)  ---------------------------------------


    POTLOK:  cpu time    0.1930: real time    0.1930
    SETDIJ:  cpu time    0.0250: real time    0.0251
    EDDIAG:  cpu time    5.7811: real time    5.7819
  RMM-DIIS:  cpu time   13.6219: real time   13.6234
    ORTHCH:  cpu time    2.4416: real time    2.4418
       DOS:  cpu time    0.0030: real time    0.0024
    CHARGE:  cpu time    1.3748: real time    1.3746
    MIXING:  cpu time    0.0140: real time    0.0146
    --------------------------------------------
      LOOP:  cpu time   23.4544: real time   23.4697

 eigenvalue-minimisations  :  2415
 total energy-change (2. order) :-0.9138841E-04  (-0.1106256E-03)
 number of electron     971.9999919 magnetization 
 augmentation part      302.0567012 magnetization 

 Broyden mixing:
  rms(total) = 0.16041E-01    rms(broyden)= 0.16026E-01
  rms(prec ) = 0.23914E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5717
  2.4018  2.0138  1.2209  0.9007  0.9007  0.5292  0.4004  0.2998  0.2541  0.2258
  0.2258  0.1763  0.0966  0.0917  0.1598  0.1519  0.1178  0.1246

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4726.33116163
  Ewald energy   TEWEN  =    110089.62612338
  -Hartree energ DENC   =   -187051.62952260
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       343.08103599
  PAW double counting   =     57157.85996525   -54669.68387710
  entropy T*S    EENTRO =        -0.07212152
  eigenvalues    EBANDS =     -2010.13557659
  atomic energy  EATOM  =     70859.42762808
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -555.19518348 eV

  energy without entropy =     -555.12306196  energy(sigma->0) =     -555.17114297


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  24)  ---------------------------------------


    POTLOK:  cpu time    0.2000: real time    0.2003
    SETDIJ:  cpu time    0.0230: real time    0.0226
    EDDIAG:  cpu time    6.2460: real time    6.2470
  RMM-DIIS:  cpu time   14.2298: real time   14.2307
    ORTHCH:  cpu time    2.7566: real time    2.7568
       DOS:  cpu time    0.0020: real time    0.0016
    CHARGE:  cpu time    1.5568: real time    1.5574
    MIXING:  cpu time    0.0220: real time    0.0222
    --------------------------------------------
      LOOP:  cpu time   25.0362: real time   25.0526

 eigenvalue-minimisations  :  2417
 total energy-change (2. order) :-0.4598528E-03  (-0.5375390E-04)
 number of electron     971.9999919 magnetization 
 augmentation part      302.0564075 magnetization 

 Broyden mixing:
  rms(total) = 0.11937E-01    rms(broyden)= 0.11935E-01
  rms(prec ) = 0.18672E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5801
  2.4323  2.0990  1.2350  0.9718  0.9718  0.6703  0.4408  0.3101  0.3101  0.2339
  0.2339  0.2001  0.0966  0.0917  0.1715  0.1591  0.1512  0.1178  0.1245

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4726.33116163
  Ewald energy   TEWEN  =    110089.62612338
  -Hartree energ DENC   =   -187052.77818991
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       343.08182600
  PAW double counting   =     57156.41844622   -54668.12876437
  entropy T*S    EENTRO =        -0.07141202
  eigenvalues    EBANDS =     -2009.10246233
  atomic energy  EATOM  =     70859.42762808
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -555.19564333 eV

  energy without entropy =     -555.12423131  energy(sigma->0) =     -555.17183932


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  25)  ---------------------------------------


    POTLOK:  cpu time    0.2390: real time    0.2389
    SETDIJ:  cpu time    0.0270: real time    0.0273
    EDDIAG:  cpu time    6.8900: real time    6.8906
  RMM-DIIS:  cpu time   15.4986: real time   15.5010
    ORTHCH:  cpu time    2.6256: real time    2.6262
       DOS:  cpu time    0.0010: real time    0.0009
    CHARGE:  cpu time    1.2478: real time    1.2476
    MIXING:  cpu time    0.0150: real time    0.0150
    --------------------------------------------
      LOOP:  cpu time   26.5480: real time   26.5617

 eigenvalue-minimisations  :  2416
 total energy-change (2. order) :-0.6362197E-03  (-0.2291325E-04)
 number of electron     971.9999919 magnetization 
 augmentation part      302.0573680 magnetization 

 Broyden mixing:
  rms(total) = 0.87171E-02    rms(broyden)= 0.87154E-02
  rms(prec ) = 0.13650E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5912
  2.5273  2.1100  1.2498  1.0660  1.0660  0.8053  0.4790  0.3467  0.3467  0.2522
  0.2333  0.2333  0.1982  0.0966  0.0917  0.1701  0.1590  0.1510  0.1178  0.1245

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4726.33116163
  Ewald energy   TEWEN  =    110089.62612338
  -Hartree energ DENC   =   -187053.59310130
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       343.08687596
  PAW double counting   =     57157.15450206   -54668.82314532
  entropy T*S    EENTRO =        -0.07149522
  eigenvalues    EBANDS =     -2008.33482882
  atomic energy  EATOM  =     70859.42762808
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -555.19627955 eV

  energy without entropy =     -555.12478433  energy(sigma->0) =     -555.17244781


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  26)  ---------------------------------------


    POTLOK:  cpu time    0.1960: real time    0.1952
    SETDIJ:  cpu time    0.0220: real time    0.0222
    EDDIAG:  cpu time    5.8291: real time    5.8307
  RMM-DIIS:  cpu time   13.5799: real time   13.5828
    ORTHCH:  cpu time    2.4716: real time    2.4720
       DOS:  cpu time    0.0010: real time    0.0014
    CHARGE:  cpu time    1.1948: real time    1.1942
    MIXING:  cpu time    0.0230: real time    0.0235
    --------------------------------------------
      LOOP:  cpu time   23.3185: real time   23.3369

 eigenvalue-minimisations  :  2415
 total energy-change (2. order) :-0.7499891E-03  (-0.2139807E-04)
 number of electron     971.9999919 magnetization 
 augmentation part      302.0571583 magnetization 

 Broyden mixing:
  rms(total) = 0.78091E-02    rms(broyden)= 0.78080E-02
  rms(prec ) = 0.12037E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5999
  2.5607  2.2599  1.3740  1.0516  1.0516  0.9170  0.5796  0.3974  0.3505  0.2807
  0.2346  0.2346  0.2111  0.0917  0.0966  0.1879  0.1178  0.1666  0.1594  0.1507
  0.1245

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4726.33116163
  Ewald energy   TEWEN  =    110089.62612338
  -Hartree energ DENC   =   -187054.43373223
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       343.09468255
  PAW double counting   =     57158.10305000   -54669.74809719
  entropy T*S    EENTRO =        -0.07175410
  eigenvalues    EBANDS =     -2007.52609165
  atomic energy  EATOM  =     70859.42762808
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -555.19702954 eV

  energy without entropy =     -555.12527544  energy(sigma->0) =     -555.17311151


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  27)  ---------------------------------------


    POTLOK:  cpu time    0.2200: real time    0.2204
    SETDIJ:  cpu time    0.0260: real time    0.0261
    EDDIAG:  cpu time    6.1381: real time    6.1389
  RMM-DIIS:  cpu time   14.4658: real time   14.4670
    ORTHCH:  cpu time    2.7586: real time    2.7579
       DOS:  cpu time    0.0010: real time    0.0017
    CHARGE:  cpu time    1.5468: real time    1.5470
    MIXING:  cpu time    0.0280: real time    0.0271
    --------------------------------------------
      LOOP:  cpu time   25.1842: real time   25.1988

 eigenvalue-minimisations  :  2432
 total energy-change (2. order) :-0.6605326E-03  (-0.1604021E-04)
 number of electron     971.9999919 magnetization 
 augmentation part      302.0571118 magnetization 

 Broyden mixing:
  rms(total) = 0.52651E-02    rms(broyden)= 0.52614E-02
  rms(prec ) = 0.84748E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6203
  2.7840  2.3670  1.5798  1.1986  0.9446  0.9446  0.7096  0.4349  0.3435  0.3341
  0.2575  0.2349  0.2349  0.0917  0.0966  0.1178  0.2012  0.1245  0.1509  0.1579
  0.1693  0.1693

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4726.33116163
  Ewald energy   TEWEN  =    110089.62612338
  -Hartree energ DENC   =   -187055.36629228
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       343.10185907
  PAW double counting   =     57157.90373351   -54669.51406250
  entropy T*S    EENTRO =        -0.07170882
  eigenvalues    EBANDS =     -2006.63613213
  atomic energy  EATOM  =     70859.42762808
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -555.19769007 eV

  energy without entropy =     -555.12598125  energy(sigma->0) =     -555.17378713


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  28)  ---------------------------------------


    POTLOK:  cpu time    0.2330: real time    0.2328
    SETDIJ:  cpu time    0.0270: real time    0.0269
    EDDIAG:  cpu time    6.8900: real time    6.8912
  RMM-DIIS:  cpu time   15.8186: real time   15.8194
    ORTHCH:  cpu time    2.3606: real time    2.3613
       DOS:  cpu time    0.0060: real time    0.0056
    CHARGE:  cpu time    1.2388: real time    1.2395
    MIXING:  cpu time    0.0190: real time    0.0186
    --------------------------------------------
      LOOP:  cpu time   26.5930: real time   26.6089

 eigenvalue-minimisations  :  2421
 total energy-change (2. order) :-0.7562547E-03  (-0.1754214E-04)
 number of electron     971.9999919 magnetization 
 augmentation part      302.0558803 magnetization 

 Broyden mixing:
  rms(total) = 0.55261E-02    rms(broyden)= 0.55254E-02
  rms(prec ) = 0.84494E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6322
  3.0605  2.4605  1.6777  1.1956  0.9807  0.9807  0.7677  0.4636  0.3592  0.3592
  0.2738  0.2349  0.2349  0.2197  0.0966  0.0917  0.1178  0.1984  0.1245  0.1746
  0.1505  0.1589  0.1589

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4726.33116163
  Ewald energy   TEWEN  =    110089.62612338
  -Hartree energ DENC   =   -187056.47629123
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       343.10841246
  PAW double counting   =     57157.59912209   -54669.18708280
  entropy T*S    EENTRO =        -0.07165339
  eigenvalues    EBANDS =     -2005.55586654
  atomic energy  EATOM  =     70859.42762808
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -555.19844632 eV

  energy without entropy =     -555.12679294  energy(sigma->0) =     -555.17456186


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  29)  ---------------------------------------


    POTLOK:  cpu time    0.1990: real time    0.1984
    SETDIJ:  cpu time    0.0220: real time    0.0217
    EDDIAG:  cpu time    6.0731: real time    6.0742
  RMM-DIIS:  cpu time   14.9007: real time   14.9016
    ORTHCH:  cpu time    2.6166: real time    2.6168
       DOS:  cpu time    0.0010: real time    0.0013
    CHARGE:  cpu time    1.5008: real time    1.5003
    MIXING:  cpu time    0.0270: real time    0.0275
    --------------------------------------------
      LOOP:  cpu time   25.3401: real time   25.3555

 eigenvalue-minimisations  :  2446
 total energy-change (2. order) :-0.4676933E-03  (-0.1063507E-04)
 number of electron     971.9999919 magnetization 
 augmentation part      302.0546346 magnetization 

 Broyden mixing:
  rms(total) = 0.36707E-02    rms(broyden)= 0.36702E-02
  rms(prec ) = 0.54628E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6402
  3.2995  2.5011  1.7449  1.1570  1.0242  1.0242  0.7799  0.5405  0.3887  0.3887
  0.3094  0.2737  0.2336  0.2336  0.0917  0.0966  0.2091  0.1178  0.1917  0.1245
  0.1684  0.1604  0.1507  0.1547

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4726.33116163
  Ewald energy   TEWEN  =    110089.62612338
  -Hartree energ DENC   =   -187057.28288281
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       343.11135293
  PAW double counting   =     57156.77593491   -54668.34778120
  entropy T*S    EENTRO =        -0.07184734
  eigenvalues    EBANDS =     -2004.76860359
  atomic energy  EATOM  =     70859.42762808
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -555.19891402 eV

  energy without entropy =     -555.12706668  energy(sigma->0) =     -555.17496490


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  30)  ---------------------------------------


    POTLOK:  cpu time    0.2240: real time    0.2231
    SETDIJ:  cpu time    0.0250: real time    0.0252
    EDDIAG:  cpu time    6.5490: real time    6.5501
  RMM-DIIS:  cpu time   15.3777: real time   15.3785
    ORTHCH:  cpu time    2.6146: real time    2.6148
       DOS:  cpu time    0.0010: real time    0.0014
    CHARGE:  cpu time    1.4978: real time    1.4977
    MIXING:  cpu time    0.0280: real time    0.0278
    --------------------------------------------
      LOOP:  cpu time   26.3170: real time   26.3321

 eigenvalue-minimisations  :  2459
 total energy-change (2. order) :-0.3074612E-03  (-0.5560052E-05)
 number of electron     971.9999919 magnetization 
 augmentation part      302.0542533 magnetization 

 Broyden mixing:
  rms(total) = 0.29121E-02    rms(broyden)= 0.29119E-02
  rms(prec ) = 0.42867E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6699
  3.7650  2.5364  1.8846  1.1745  1.1745  0.9821  0.8152  0.8152  0.4368  0.3902
  0.3294  0.2899  0.2362  0.2362  0.2319  0.0917  0.0966  0.2042  0.1178  0.1245
  0.1821  0.1682  0.1595  0.1533  0.1505

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4726.33116163
  Ewald energy   TEWEN  =    110089.62612338
  -Hartree energ DENC   =   -187057.73550139
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       343.11091698
  PAW double counting   =     57155.99268554   -54667.56610291
  entropy T*S    EENTRO =        -0.07184127
  eigenvalues    EBANDS =     -2004.31429152
  atomic energy  EATOM  =     70859.42762808
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -555.19922148 eV

  energy without entropy =     -555.12738021  energy(sigma->0) =     -555.17527439


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  31)  ---------------------------------------


    POTLOK:  cpu time    0.2300: real time    0.2300
    SETDIJ:  cpu time    0.0250: real time    0.0248
    EDDIAG:  cpu time    6.5770: real time    6.5965
  RMM-DIIS:  cpu time   14.6508: real time   14.6529
    ORTHCH:  cpu time    2.6176: real time    2.6175
       DOS:  cpu time    0.0020: real time    0.0016
    CHARGE:  cpu time    1.4998: real time    1.5002
    MIXING:  cpu time    0.0290: real time    0.0289
    --------------------------------------------
      LOOP:  cpu time   25.6311: real time   25.6676

 eigenvalue-minimisations  :  2430
 total energy-change (2. order) :-0.3388878E-03  (-0.5159237E-05)
 number of electron     971.9999919 magnetization 
 augmentation part      302.0537924 magnetization 

 Broyden mixing:
  rms(total) = 0.27413E-02    rms(broyden)= 0.27384E-02
  rms(prec ) = 0.42727E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6980
  4.3027  2.6186  1.9995  1.3201  1.3201  0.9220  0.9220  0.8070  0.4707  0.4017
  0.3462  0.3272  0.2671  0.2343  0.2343  0.2229  0.0917  0.0966  0.1178  0.1964
  0.1245  0.1724  0.1709  0.1589  0.1503  0.1531

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4726.33116163
  Ewald energy   TEWEN  =    110089.62612338
  -Hartree energ DENC   =   -187058.13883440
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       343.10854864
  PAW double counting   =     57155.19684344   -54666.78844449
  entropy T*S    EENTRO =        -0.07160114
  eigenvalues    EBANDS =     -2003.89098551
  atomic energy  EATOM  =     70859.42762808
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -555.19956037 eV

  energy without entropy =     -555.12795923  energy(sigma->0) =     -555.17569332


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  32)  ---------------------------------------


    POTLOK:  cpu time    0.2280: real time    0.2286
    SETDIJ:  cpu time    0.0240: real time    0.0249
    EDDIAG:  cpu time    6.5780: real time    6.5787
  RMM-DIIS:  cpu time   15.1297: real time   15.1326
    ORTHCH:  cpu time    2.6026: real time    2.6027
       DOS:  cpu time    0.0010: real time    0.0009
    CHARGE:  cpu time    1.3088: real time    1.3083
    MIXING:  cpu time    0.0170: real time    0.0170
    --------------------------------------------
      LOOP:  cpu time   25.8901: real time   25.9069

 eigenvalue-minimisations  :  2490
 total energy-change (2. order) :-0.2157059E-03  (-0.3138793E-05)
 number of electron     971.9999919 magnetization 
 augmentation part      302.0545113 magnetization 

 Broyden mixing:
  rms(total) = 0.17969E-02    rms(broyden)= 0.17968E-02
  rms(prec ) = 0.27390E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7150
  4.7447  2.6091  2.1671  1.3256  1.3256  0.9280  0.9280  0.8798  0.5841  0.4353
  0.3582  0.3582  0.2844  0.2665  0.2339  0.2339  0.0966  0.0917  0.1178  0.2091
  0.1981  0.1245  0.1751  0.1673  0.1591  0.1504  0.1526

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4726.33116163
  Ewald energy   TEWEN  =    110089.62612338
  -Hartree energ DENC   =   -187058.36127708
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       343.10680328
  PAW double counting   =     57154.58314022   -54666.18745014
  entropy T*S    EENTRO =        -0.07160251
  eigenvalues    EBANDS =     -2003.65430293
  atomic energy  EATOM  =     70859.42762808
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -555.19977607 eV

  energy without entropy =     -555.12817356  energy(sigma->0) =     -555.17590857


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  33)  ---------------------------------------


    POTLOK:  cpu time    0.2040: real time    0.2044
    SETDIJ:  cpu time    0.0280: real time    0.0285
    EDDIAG:  cpu time    6.3480: real time    6.3484
  RMM-DIIS:  cpu time   11.7772: real time   11.7778
    ORTHCH:  cpu time    2.5446: real time    2.5452
       DOS:  cpu time    0.0020: real time    0.0016
    CHARGE:  cpu time    1.4008: real time    1.4007
    MIXING:  cpu time    0.0290: real time    0.0294
    --------------------------------------------
      LOOP:  cpu time   22.3336: real time   22.3490

 eigenvalue-minimisations  :  2285
 total energy-change (2. order) :-0.1476216E-03  (-0.1471659E-05)
 number of electron     971.9999919 magnetization 
 augmentation part      302.0550260 magnetization 

 Broyden mixing:
  rms(total) = 0.12529E-02    rms(broyden)= 0.12526E-02
  rms(prec ) = 0.18610E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7207
  4.9771  2.6402  2.2477  1.3143  1.3143  0.9698  0.9325  0.9325  0.7369  0.4568
  0.3703  0.3679  0.3095  0.2760  0.0917  0.0966  0.2353  0.2353  0.2299  0.1178
  0.2063  0.1933  0.1245  0.1737  0.1671  0.1590  0.1503  0.1526

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4726.33116163
  Ewald energy   TEWEN  =    110089.62612338
  -Hartree energ DENC   =   -187058.47830758
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       343.10642653
  PAW double counting   =     57154.70236034   -54666.32435927
  entropy T*S    EENTRO =        -0.07169936
  eigenvalues    EBANDS =     -2003.51925743
  atomic energy  EATOM  =     70859.42762808
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -555.19992369 eV

  energy without entropy =     -555.12822433  energy(sigma->0) =     -555.17602391


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  34)  ---------------------------------------


    POTLOK:  cpu time    0.2130: real time    0.2132
    SETDIJ:  cpu time    0.0270: real time    0.0269
    EDDIAG:  cpu time    6.3090: real time    6.3099
  RMM-DIIS:  cpu time   10.8154: real time   10.8167
    ORTHCH:  cpu time    2.5536: real time    2.5531
       DOS:  cpu time    0.0010: real time    0.0011
    CHARGE:  cpu time    1.4088: real time    1.4091
    MIXING:  cpu time    0.0320: real time    0.0316
    --------------------------------------------
      LOOP:  cpu time   21.3628: real time   21.3763

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) :-0.1098811E-03  (-0.7661143E-06)
 number of electron     971.9999919 magnetization 
 augmentation part      302.0550774 magnetization 

 Broyden mixing:
  rms(total) = 0.94704E-03    rms(broyden)= 0.94594E-03
  rms(prec ) = 0.15809E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7394
  5.3165  2.6985  2.3316  1.5460  1.1948  1.1948  0.8954  0.8954  0.8443  0.5411
  0.4138  0.3815  0.3388  0.2959  0.2647  0.2344  0.2344  0.0917  0.0966  0.1178
  0.2142  0.1995  0.1245  0.1791  0.1697  0.1663  0.1589  0.1503  0.1525

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4726.33116163
  Ewald energy   TEWEN  =    110089.62612338
  -Hartree energ DENC   =   -187058.57462629
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       343.10638744
  PAW double counting   =     57154.79941855   -54666.43099312
  entropy T*S    EENTRO =        -0.07173088
  eigenvalues    EBANDS =     -2003.41340237
  atomic energy  EATOM  =     70859.42762808
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -555.20003358 eV

  energy without entropy =     -555.12830270  energy(sigma->0) =     -555.17612328


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  35)  ---------------------------------------


    POTLOK:  cpu time    0.2120: real time    0.2135
    SETDIJ:  cpu time    0.0250: real time    0.0252
    EDDIAG:  cpu time    6.1231: real time    6.1236
  RMM-DIIS:  cpu time   10.2834: real time   10.2848
    ORTHCH:  cpu time    2.5586: real time    2.5587
       DOS:  cpu time    0.0010: real time    0.0013
    CHARGE:  cpu time    1.3688: real time    1.3688
    MIXING:  cpu time    0.0320: real time    0.0317
    --------------------------------------------
      LOOP:  cpu time   20.6059: real time   20.6211

 eigenvalue-minimisations  :  1827
 total energy-change (2. order) :-0.9458647E-04  (-0.6967419E-06)
 number of electron     971.9999919 magnetization 
 augmentation part      302.0546240 magnetization 

 Broyden mixing:
  rms(total) = 0.91182E-03    rms(broyden)= 0.91168E-03
  rms(prec ) = 0.14725E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7569
  5.7502  2.7717  2.4143  1.6927  1.2401  1.2401  0.9066  0.9066  0.8774  0.6540
  0.4345  0.3803  0.3498  0.3085  0.2747  0.0917  0.0966  0.2354  0.2354  0.2311
  0.1178  0.2118  0.1954  0.1245  0.1751  0.1680  0.1503  0.1524  0.1583  0.1603

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4726.33116163
  Ewald energy   TEWEN  =    110089.62612338
  -Hartree energ DENC   =   -187058.66649539
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       343.10646178
  PAW double counting   =     57154.94304087   -54666.58003761
  entropy T*S    EENTRO =        -0.07172182
  eigenvalues    EBANDS =     -2003.31628908
  atomic energy  EATOM  =     70859.42762808
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -555.20012816 eV

  energy without entropy =     -555.12840634  energy(sigma->0) =     -555.17622089


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  36)  ---------------------------------------


    POTLOK:  cpu time    0.2330: real time    0.2326
    SETDIJ:  cpu time    0.0200: real time    0.0209
    EDDIAG:  cpu time    6.1161: real time    6.1172
  RMM-DIIS:  cpu time    9.6755: real time    9.6760
    ORTHCH:  cpu time    2.4086: real time    2.4087
       DOS:  cpu time    0.0020: real time    0.0018
    CHARGE:  cpu time    1.4118: real time    1.4122
    MIXING:  cpu time    0.0330: real time    0.0336
    --------------------------------------------
      LOOP:  cpu time   19.9010: real time   19.9162

 eigenvalue-minimisations  :  1736
 total energy-change (2. order) :-0.6890499E-04  (-0.5523263E-06)
 number of electron     971.9999919 magnetization 
 augmentation part      302.0543603 magnetization 

 Broyden mixing:
  rms(total) = 0.56601E-03    rms(broyden)= 0.56569E-03
  rms(prec ) = 0.84028E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7644
  6.0390  2.8297  2.4626  1.7871  1.2691  1.2691  0.9205  0.9205  0.8904  0.7206
  0.4575  0.3848  0.3848  0.3241  0.3028  0.2621  0.2347  0.2347  0.0917  0.0966
  0.2201  0.1178  0.1245  0.2013  0.1934  0.1740  0.1676  0.1591  0.1503  0.1543
  0.1521

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4726.33116163
  Ewald energy   TEWEN  =    110089.62612338
  -Hartree energ DENC   =   -187058.72770296
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       343.10640822
  PAW double counting   =     57155.07763007   -54666.71676506
  entropy T*S    EENTRO =        -0.07170217
  eigenvalues    EBANDS =     -2003.25297826
  atomic energy  EATOM  =     70859.42762808
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -555.20019707 eV

  energy without entropy =     -555.12849490  energy(sigma->0) =     -555.17629634


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  37)  ---------------------------------------


    POTLOK:  cpu time    0.2180: real time    0.2175
    SETDIJ:  cpu time    0.0260: real time    0.0266
    EDDIAG:  cpu time    6.3150: real time    6.3157
  RMM-DIIS:  cpu time    8.7807: real time    8.7810
    ORTHCH:  cpu time    2.5396: real time    2.5402
       DOS:  cpu time    0.0020: real time    0.0018
    CHARGE:  cpu time    1.4008: real time    1.4004
    MIXING:  cpu time    0.0350: real time    0.0353
    --------------------------------------------
      LOOP:  cpu time   19.3181: real time   19.3324

 eigenvalue-minimisations  :  1613
 total energy-change (2. order) :-0.4005704E-04  (-0.3364855E-06)
 number of electron     971.9999919 magnetization 
 augmentation part      302.0543189 magnetization 

 Broyden mixing:
  rms(total) = 0.36108E-03    rms(broyden)= 0.36105E-03
  rms(prec ) = 0.56374E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7876
  6.4114  2.9112  2.5291  1.9176  1.2540  1.2309  1.2309  0.9058  0.9058  0.8222
  0.6033  0.4267  0.3935  0.3412  0.3232  0.2808  0.2569  0.2347  0.2347  0.0917
  0.0966  0.1178  0.2161  0.1245  0.1995  0.1884  0.1738  0.1674  0.1591  0.1503
  0.1533  0.1516

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4726.33116163
  Ewald energy   TEWEN  =    110089.62612338
  -Hartree energ DENC   =   -187058.75846594
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       343.10641844
  PAW double counting   =     57155.17146233   -54666.80984681
  entropy T*S    EENTRO =        -0.07168767
  eigenvalues    EBANDS =     -2003.22303056
  atomic energy  EATOM  =     70859.42762808
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -555.20023712 eV

  energy without entropy =     -555.12854945  energy(sigma->0) =     -555.17634123


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  38)  ---------------------------------------


    POTLOK:  cpu time    0.2170: real time    0.2167
    SETDIJ:  cpu time    0.0260: real time    0.0256
    EDDIAG:  cpu time    6.2980: real time    6.2997
  RMM-DIIS:  cpu time    9.1286: real time    9.1296
    ORTHCH:  cpu time    2.5426: real time    2.5432
       DOS:  cpu time    0.0010: real time    0.0009
    CHARGE:  cpu time    1.3998: real time    1.3996
    MIXING:  cpu time    0.0350: real time    0.0347
    --------------------------------------------
      LOOP:  cpu time   19.6480: real time   19.6635

 eigenvalue-minimisations  :  1676
 total energy-change (2. order) :-0.3593630E-04  (-0.3880879E-06)
 number of electron     971.9999919 magnetization 
 augmentation part      302.0545838 magnetization 

 Broyden mixing:
  rms(total) = 0.31204E-03    rms(broyden)= 0.31202E-03
  rms(prec ) = 0.43187E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8173
  6.8073  3.2443  2.5710  2.1676  1.5018  1.2522  1.2522  0.9232  0.9232  0.7921
  0.7163  0.4468  0.3806  0.3806  0.3336  0.3064  0.2695  0.2463  0.2345  0.2345
  0.0917  0.0966  0.1178  0.2146  0.1245  0.1987  0.1871  0.1737  0.1674  0.1591
  0.1532  0.1503  0.1514

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4726.33116163
  Ewald energy   TEWEN  =    110089.62612338
  -Hartree energ DENC   =   -187058.77533339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       343.10624730
  PAW double counting   =     57155.23851623   -54666.87383911
  entropy T*S    EENTRO =        -0.07171695
  eigenvalues    EBANDS =     -2003.20906022
  atomic energy  EATOM  =     70859.42762808
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -555.20027306 eV

  energy without entropy =     -555.12855611  energy(sigma->0) =     -555.17636741


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  39)  ---------------------------------------


    POTLOK:  cpu time    0.2220: real time    0.2226
    SETDIJ:  cpu time    0.0260: real time    0.0258
    EDDIAG:  cpu time    6.3320: real time    6.3321
  RMM-DIIS:  cpu time    8.6807: real time    8.6823
    ORTHCH:  cpu time    2.5516: real time    2.5526
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    1.3948: real time    1.3941
    MIXING:  cpu time    0.0400: real time    0.0401
    --------------------------------------------
      LOOP:  cpu time   19.2511: real time   19.2637

 eigenvalue-minimisations  :  1591
 total energy-change (2. order) :-0.1675865E-04  (-0.2836640E-06)
 number of electron     971.9999919 magnetization 
 augmentation part      302.0547019 magnetization 

 Broyden mixing:
  rms(total) = 0.33484E-03    rms(broyden)= 0.33465E-03
  rms(prec ) = 0.59066E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8321
  7.0591  3.5533  2.5906  2.2708  1.5661  1.2674  1.2674  0.9442  0.9442  0.7898
  0.7898  0.5182  0.4155  0.3964  0.3497  0.3255  0.2906  0.0917  0.0966  0.2636
  0.2345  0.2345  0.2364  0.1178  0.2133  0.1245  0.1988  0.1864  0.1735  0.1674
  0.1591  0.1532  0.1503  0.1514

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4726.33116163
  Ewald energy   TEWEN  =    110089.62612338
  -Hartree energ DENC   =   -187058.78752714
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       343.10613535
  PAW double counting   =     57155.25734663   -54666.88966553
  entropy T*S    EENTRO =        -0.07173207
  eigenvalues    EBANDS =     -2003.19976015
  atomic energy  EATOM  =     70859.42762808
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -555.20028982 eV

  energy without entropy =     -555.12855775  energy(sigma->0) =     -555.17637913


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  40)  ---------------------------------------


    POTLOK:  cpu time    0.2170: real time    0.2171
    SETDIJ:  cpu time    0.0250: real time    0.0252
    EDDIAG:  cpu time    6.1631: real time    6.1634
  RMM-DIIS:  cpu time    8.3097: real time    8.3119
    ORTHCH:  cpu time    2.4576: real time    2.4571
       DOS:  cpu time    0.0010: real time    0.0011
    CHARGE:  cpu time    1.4608: real time    1.4608
    MIXING:  cpu time    0.0380: real time    0.0385
    --------------------------------------------
      LOOP:  cpu time   18.6732: real time   18.6884

 eigenvalue-minimisations  :  1428
 total energy-change (2. order) :-0.4750385E-05  (-0.1170512E-06)
 number of electron     971.9999919 magnetization 
 augmentation part      302.0546629 magnetization 

 Broyden mixing:
  rms(total) = 0.22311E-03    rms(broyden)= 0.22310E-03
  rms(prec ) = 0.39237E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8508
  7.2916  3.9261  2.6341  2.3427  1.6362  1.2395  1.2395  1.1243  0.9109  0.9109
  0.8116  0.6432  0.4412  0.3903  0.3794  0.3310  0.3141  0.2775  0.0917  0.0966
  0.2576  0.2345  0.2345  0.1178  0.2264  0.1245  0.2116  0.1985  0.1861  0.1735
  0.1674  0.1591  0.1532  0.1503  0.1514

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4726.33116163
  Ewald energy   TEWEN  =    110089.62612338
  -Hartree energ DENC   =   -187058.79518676
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       343.10614483
  PAW double counting   =     57155.26188703   -54666.89268838
  entropy T*S    EENTRO =        -0.07171365
  eigenvalues    EBANDS =     -2003.19365071
  atomic energy  EATOM  =     70859.42762808
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -555.20029457 eV

  energy without entropy =     -555.12858092  energy(sigma->0) =     -555.17639002


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  41)  ---------------------------------------


    POTLOK:  cpu time    0.2250: real time    0.2247
    SETDIJ:  cpu time    0.0230: real time    0.0233
    EDDIAG:  cpu time    6.0691: real time    6.0700
  RMM-DIIS:  cpu time    7.4569: real time    7.4567
    ORTHCH:  cpu time    2.4636: real time    2.4639
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    1.2118: real time    1.2122
    MIXING:  cpu time    0.0460: real time    0.0459
    --------------------------------------------
      LOOP:  cpu time   17.4963: real time   17.5115

 eigenvalue-minimisations  :  1318
 total energy-change (2. order) :-0.2550150E-05  (-0.7500801E-07)
 number of electron     971.9999919 magnetization 
 augmentation part      302.0546371 magnetization 

 Broyden mixing:
  rms(total) = 0.13963E-03    rms(broyden)= 0.13951E-03
  rms(prec ) = 0.21531E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8578
  7.4518  4.1973  2.6713  2.3886  1.7109  1.3651  1.2185  1.2185  0.9098  0.9098
  0.7897  0.6931  0.4610  0.3955  0.3955  0.3359  0.3291  0.2897  0.0917  0.0966
  0.2622  0.2344  0.2344  0.2424  0.1178  0.1245  0.2131  0.2000  0.1927  0.1858
  0.1735  0.1674  0.1591  0.1532  0.1503  0.1514

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4726.33116163
  Ewald energy   TEWEN  =    110089.62612338
  -Hartree energ DENC   =   -187058.79862580
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       343.10624738
  PAW double counting   =     57155.26981284   -54666.89948604
  entropy T*S    EENTRO =        -0.07170742
  eigenvalues    EBANDS =     -2003.19145117
  atomic energy  EATOM  =     70859.42762808
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -555.20029712 eV

  energy without entropy =     -555.12858970  energy(sigma->0) =     -555.17639465


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  42)  ---------------------------------------


    POTLOK:  cpu time    0.2420: real time    0.2416
    SETDIJ:  cpu time    0.0270: real time    0.0270
    EDDIAG:  cpu time    6.9619: real time    6.9633
  RMM-DIIS:  cpu time    8.5477: real time    8.5489
    ORTHCH:  cpu time    2.7836: real time    2.7833
       DOS:  cpu time    0.0010: real time    0.0016
    CHARGE:  cpu time    1.3008: real time    1.6939
    MIXING:  cpu time    0.0160: real time    0.1502
    --------------------------------------------
      LOOP:  cpu time   19.8810: real time   20.4224

 eigenvalue-minimisations  :  1201
 total energy-change (2. order) :-0.1089298E-05  (-0.4117068E-07)
 number of electron     971.9999919 magnetization 
 augmentation part      302.0545968 magnetization 

 Broyden mixing:
  rms(total) = 0.12056E-03    rms(broyden)= 0.12052E-03
  rms(prec ) = 0.22653E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8683
  7.5881  4.4224  2.6986  2.4475  1.8065  1.5042  1.2193  1.2193  0.9212  0.9212
  0.7805  0.7805  0.5598  0.4288  0.3863  0.3863  0.3351  0.3163  0.2821  0.0917
  0.0966  0.2622  0.2346  0.2346  0.2336  0.1178  0.2135  0.1245  0.1987  0.1870
  0.1591  0.1503  0.1514  0.1532  0.1674  0.1741  0.1720

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4726.33116163
  Ewald energy   TEWEN  =    110089.62612338
  -Hartree energ DENC   =   -187058.80068992
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       343.10632822
  PAW double counting   =     57155.26976153   -54666.89891823
  entropy T*S    EENTRO =        -0.07170471
  eigenvalues    EBANDS =     -2003.18998820
  atomic energy  EATOM  =     70859.42762808
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -555.20029821 eV

  energy without entropy =     -555.12859350  energy(sigma->0) =     -555.17639664


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  43)  ---------------------------------------


    POTLOK:  cpu time    0.2360: real time    0.2360
    SETDIJ:  cpu time    0.0270: real time    0.0265
    EDDIAG:  cpu time    6.9179: real time    6.9189
  RMM-DIIS:  cpu time    7.6028: real time    7.6030
    ORTHCH:  cpu time    2.8086: real time    2.8090
       DOS:  cpu time    0.0020: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time   17.5943: real time   18.7641

 eigenvalue-minimisations  :   964
 total energy-change (2. order) :-0.7999333E-06  (-0.2499845E-07)
 number of electron     971.9999919 magnetization 
 augmentation part      302.0545968 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      4726.33116163
  Ewald energy   TEWEN  =    110089.62612338
  -Hartree energ DENC   =   -187058.80321394
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       343.10637769
  PAW double counting   =     57155.25697938   -54666.88602349
  entropy T*S    EENTRO =        -0.07170650
  eigenvalues    EBANDS =     -2003.18762525
  atomic energy  EATOM  =     70859.42762808
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -555.20029901 eV

  energy without entropy =     -555.12859251  energy(sigma->0) =     -555.17639684


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215
  (the norm of the test charge is              1.0000)
       1 -55.3372       2 -55.5257       3 -55.6168       4 -55.3368       5 -55.0055
       6 -55.6124       7 -55.7056       8 -54.7817       9 -55.3004      10 -55.5462
      11 -55.5908      12 -55.3454      13 -55.1296      14 -55.6143      15 -55.7299
      16 -54.7675      17 -55.3632      18 -55.5130      19 -55.6096      20 -55.3713
      21 -55.0134      22 -55.6385      23 -55.6979      24 -54.7943      25 -55.3512
      26 -55.5332      27 -55.6081      28 -55.3937      29 -54.9606      30 -55.6236
      31 -55.7043      32 -54.7768      33 -55.3314      34 -55.5099      35 -55.5671
      36 -55.3604      37 -56.5222      38 -55.6249      39 -55.6742      40 -54.7958
      41 -55.3516      42 -55.5231      43 -55.6288      44 -55.3608      45 -55.0159
      46 -55.6404      47 -55.7090      48 -54.7957      49 -55.3608      50 -55.5229
      51 -55.6335      52 -55.2918      53 -55.0082      54 -55.6234      55 -55.7054
      56 -54.7808      57 -55.3430      58 -55.4915      59 -55.5441      60 -55.3431
      61 -56.5251      62 -55.6531      63 -55.6424      64 -54.7931      65 -55.3450
      66 -55.5189      67 -55.6083      68 -55.3489      69 -55.0064      70 -55.6192
      71 -55.7057      72 -54.7828      73 -55.3382      74 -55.5388      75 -55.6227
      76 -55.4059      77 -55.0422      78 -55.6070      79 -55.7142      80 -54.7790
      81 -55.3307      82 -55.5092      83 -55.5502      84 -55.3520      85 -55.1069
      86 -55.6269      87 -55.6928      88 -54.7683      89 -55.3501      90 -55.5090
      91 -55.5950      92 -55.3321      93 -54.9922      94 -55.6193      95 -55.7059
      96 -54.7845      97 -74.6931      98 -74.7046
 
 
 
 E-fermi :   1.1142     XC(G=0):  -8.0045     alpha+bet : -6.7114


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -16.9251      2.00000
      2     -16.7777      2.00000
      3      -8.1799      2.00000
      4      -7.2427      2.00000
      5      -7.2243      2.00000
      6      -6.9001      2.00000
      7      -6.6673      2.00000
      8      -6.6587      2.00000
      9      -6.4690      2.00000
     10      -6.4608      2.00000
     11      -6.2274      2.00000
     12      -6.2072      2.00000
     13      -5.7172      2.00000
     14      -5.6914      2.00000
     15      -5.5952      2.00000
     16      -5.5743      2.00000
     17      -5.5616      2.00000
     18      -5.5486      2.00000
     19      -5.5075      2.00000
     20      -5.4868      2.00000
     21      -5.4699      2.00000
     22      -5.4639      2.00000
     23      -5.4516      2.00000
     24      -5.4402      2.00000
     25      -5.3801      2.00000
     26      -5.3255      2.00000
     27      -5.3025      2.00000
     28      -5.2375      2.00000
     29      -5.2296      2.00000
     30      -5.2083      2.00000
     31      -5.1203      2.00000
     32      -5.1046      2.00000
     33      -5.0805      2.00000
     34      -5.0743      2.00000
     35      -4.9796      2.00000
     36      -4.9520      2.00000
     37      -4.9259      2.00000
     38      -4.8932      2.00000
     39      -4.8738      2.00000
     40      -4.8530      2.00000
     41      -4.8461      2.00000
     42      -4.8173      2.00000
     43      -4.8069      2.00000
     44      -4.7740      2.00000
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 k-point     2 :       0.0000    0.5000    0.0000
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     11      -6.0906      2.00000
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     15      -5.6550      2.00000
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     21      -5.2583      2.00000
     22      -5.2214      2.00000
     23      -5.2079      2.00000
     24      -5.1842      2.00000
     25      -5.1789      2.00000
     26      -5.1536      2.00000
     27      -5.1217      2.00000
     28      -5.1093      2.00000
     29      -5.0952      2.00000
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    478       0.9646      2.05561
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    480       0.9942      2.07073
    481       1.0161      2.04613
    482       1.0318      1.99220
    483       1.0404      1.94530
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    486       1.0700      1.67338
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    500       1.1801      0.11040
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    503       1.1917      0.03362
    504       1.2186     -0.05826
    505       1.2370     -0.07091
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    600       6.7532      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -9.893  -0.032   0.005  -0.006  -0.001   0.067   0.004  -0.001
 -0.032  -9.862  -0.002  -0.004   0.004   0.004   0.062   0.000
  0.005  -0.002  -9.827   0.008  -0.002  -0.001   0.000   0.058
 -0.006  -0.004   0.008  -9.874   0.001   0.001   0.000  -0.001
 -0.001   0.004  -0.002   0.001  -9.928   0.000  -0.000   0.000
  0.067   0.004  -0.001   0.001   0.000   0.190  -0.000   0.000
  0.004   0.062   0.000   0.000  -0.000  -0.000   0.191  -0.000
 -0.001   0.000   0.058  -0.001   0.000   0.000  -0.000   0.191
  0.001   0.000  -0.001   0.064   0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.070  -0.000   0.000  -0.000
  0.002   0.002  -0.020   0.007   0.003  -0.000  -0.000   0.002
 -0.000  -0.000   0.001  -0.000  -0.000   0.000   0.000  -0.000
  0.001   0.003   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000   0.002   0.001  -0.000  -0.000   0.000   0.001
 -0.000   0.000  -0.001   0.003   0.001   0.000  -0.000   0.000
 -0.001  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.001   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.001  -0.000  -0.001  -0.000   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.774  -0.099   0.006  -0.011  -0.004   0.001   0.081  -0.002   0.006   0.002  -0.002   0.004   0.004   0.000   0.000   0.000
 -0.099   1.732  -0.000  -0.005   0.002   0.084   0.029  -0.000   0.002  -0.000   0.002   0.005   0.004  -0.001  -0.001   0.004
  0.006  -0.000   1.839   0.050  -0.014  -0.003  -0.000  -0.043  -0.040   0.019   0.047  -0.004  -0.000   0.006  -0.002   0.000
 -0.011  -0.005   0.050   1.699   0.040   0.006   0.002  -0.039   0.075  -0.035  -0.017  -0.004   0.001   0.000  -0.001   0.000
 -0.004   0.002  -0.014   0.040   1.635   0.002  -0.001   0.018  -0.033   0.131  -0.025  -0.008  -0.000  -0.003   0.002   0.000
  0.001   0.084  -0.003   0.006   0.002   0.266   0.012   0.002  -0.004  -0.001   0.004   0.000  -0.010  -0.000  -0.000   0.001
  0.081   0.029  -0.000   0.002  -0.001   0.012   0.208   0.000  -0.002   0.001   0.002  -0.000   0.051   0.001   0.001  -0.003
 -0.002  -0.000  -0.043  -0.039   0.018   0.002   0.000   0.239  -0.007  -0.018  -0.108   0.037   0.000   0.075  -0.010  -0.000
  0.006   0.002  -0.040   0.075  -0.033  -0.004  -0.002  -0.007   0.231   0.011   0.043  -0.011  -0.001  -0.026   0.021   0.000
  0.002  -0.000   0.019  -0.035   0.131  -0.001   0.001  -0.018   0.011   0.261   0.031  -0.012   0.000  -0.016  -0.001  -0.000
 -0.002   0.002   0.047  -0.017  -0.025   0.004   0.002  -0.108   0.043   0.031   1.100  -0.353   0.000   0.033  -0.007   0.000
  0.004   0.005  -0.004  -0.004  -0.008   0.000  -0.000   0.037  -0.011  -0.012  -0.353   0.158   0.000  -0.043   0.006   0.000
  0.004   0.004  -0.000   0.001  -0.000  -0.010   0.051   0.000  -0.001   0.000   0.000   0.000   0.182  -0.000   0.000  -0.008
  0.000  -0.001   0.006   0.000  -0.003  -0.000   0.001   0.075  -0.026  -0.016   0.033  -0.043  -0.000   0.143   0.010   0.000
  0.000  -0.001  -0.002  -0.001   0.002  -0.000   0.001  -0.010   0.021  -0.001  -0.007   0.006   0.000   0.010   0.188  -0.000
  0.000   0.004   0.000   0.000   0.000   0.001  -0.003  -0.000   0.000  -0.000   0.000   0.000  -0.008   0.000  -0.000   0.000
  0.000   0.000   0.002   0.001   0.000  -0.000  -0.000  -0.004   0.001   0.001  -0.002   0.002   0.000  -0.006  -0.000   0.000
 -0.000   0.000   0.000   0.005   0.000   0.000  -0.000   0.000  -0.002   0.000   0.001  -0.000   0.000  -0.000  -0.009   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.5518: real time    1.5526
    FORLOC:  cpu time    0.0870: real time    0.0869
    FORNL :  cpu time    5.8831: real time    5.8838
    FORCOR:  cpu time    0.3080: real time    0.3071
    FORHAR:  cpu time    0.1350: real time    0.1355
    MIXING:  cpu time    0.0490: real time    0.0485
    OFIELD:  cpu time    0.0000: real time    0.0001

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     2882.04
      direct lattice vectors                 reciprocal lattice vectors
    13.965442240 -4.210739270  0.000000000     0.071605323  0.000000000  0.000000000
     0.000000000 11.228638050  0.000000000     0.026851996  0.089057996  0.000000000
     0.000000000  0.000000000 18.378837860     0.000000000  0.000000000  0.054410404

  length of vectors
    14.586428698 11.228638050 18.378837860     0.071605323  0.093018043  0.054410404


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.185E+02 0.355E+00 0.169E+04   0.186E+02 -.355E+00 -.170E+04   -.107E-01 0.163E-02 0.681E+00   -.144E-03 -.650E-04 -.184E-03
   0.108E+02 0.204E+01 -.308E+03   -.106E+02 -.205E+01 0.308E+03   -.188E+00 0.125E-01 0.300E+00   -.213E-03 0.821E-03 -.172E-02
   0.658E+01 0.599E+00 0.361E+03   -.670E+01 -.623E+00 -.361E+03   0.382E-01 0.457E-01 -.912E-01   -.962E-05 0.725E-03 -.169E-02
   0.440E+02 -.131E+01 -.168E+04   -.443E+02 0.133E+01 0.168E+04   0.316E+00 -.148E-01 -.144E+01   -.427E-03 0.105E-02 -.162E-02
   0.715E+01 0.584E+01 -.211E+04   -.723E+01 -.583E+01 0.211E+04   0.741E-01 -.783E-02 0.933E+00   0.449E-03 -.390E-03 -.200E-03
   0.880E+01 0.892E+00 0.100E+04   -.886E+01 -.920E+00 -.100E+04   -.402E-01 -.703E-01 0.627E-01   0.681E-03 -.117E-02 -.145E-02
   0.166E+02 0.478E+01 -.928E+03   -.165E+02 -.476E+01 0.928E+03   -.956E-01 -.278E-01 0.228E-01   0.926E-03 -.305E-04 -.201E-02
   0.205E+02 0.490E+00 0.213E+04   -.205E+02 -.498E+00 -.212E+04   0.515E-01 0.550E-01 -.103E+01   0.335E-03 -.663E-03 -.126E-03
   -.251E+02 0.557E-01 0.170E+04   0.252E+02 -.806E-01 -.170E+04   0.305E-01 -.519E-02 0.845E+00   0.261E-03 0.837E-03 -.655E-03
   -.887E+01 0.935E+00 -.311E+03   0.903E+01 -.930E+00 0.311E+03   -.159E+00 -.561E-02 0.260E+00   0.607E-05 0.104E-02 -.151E-02
   -.480E+01 0.726E+01 0.368E+03   0.475E+01 -.729E+01 -.368E+03   0.179E-02 -.137E-01 -.167E+00   -.377E-03 0.476E-03 -.938E-03
   -.905E+01 -.100E+02 -.168E+04   0.889E+01 0.101E+02 0.168E+04   0.165E+00 -.841E-01 -.142E+01   0.329E-03 0.622E-03 -.873E-03
   -.593E+01 0.326E+02 -.206E+04   0.606E+01 -.338E+02 0.206E+04   -.127E+00 0.121E+01 0.933E+00   -.445E-03 0.280E-03 -.122E-02
   0.104E+02 -.128E+00 0.101E+04   -.104E+02 0.131E+00 -.101E+04   -.406E-01 -.583E-01 0.427E-01   -.122E-02 0.124E-02 -.609E-03
   -.217E+01 0.649E+00 -.886E+03   0.231E+01 -.648E+00 0.886E+03   -.132E+00 -.178E-02 0.217E+00   -.674E-03 0.131E-02 -.199E-02
   0.196E+02 0.679E+00 0.212E+04   -.196E+02 -.677E+00 -.212E+04   0.574E-01 0.137E-01 -.103E+01   -.776E-03 0.951E-03 0.813E-03
   -.250E+02 0.456E+00 0.169E+04   0.251E+02 -.493E+00 -.170E+04   -.883E-02 0.152E-01 0.707E+00   -.223E-03 -.351E-03 -.132E-02
   0.336E+01 -.155E+00 -.328E+03   -.320E+01 0.143E+00 0.327E+03   -.160E+00 0.129E-01 0.219E+00   0.553E-03 -.973E-03 -.156E-02
   -.407E+01 0.187E+01 0.359E+03   0.404E+01 -.188E+01 -.358E+03   -.147E-01 0.561E-01 -.144E+00   0.480E-03 -.676E-03 -.167E-02
   0.105E+02 -.181E+01 -.171E+04   -.108E+02 0.179E+01 0.171E+04   0.242E+00 0.135E-01 -.154E+01   0.412E-03 -.737E-04 -.779E-03
   -.427E+02 -.431E+00 -.212E+04   0.427E+02 0.425E+00 0.212E+04   -.213E-01 0.520E-02 0.842E+00   0.231E-03 0.538E-03 0.167E-03
   0.183E+01 0.177E+01 0.100E+04   -.192E+01 -.179E+01 -.101E+04   -.513E-01 -.774E-01 0.927E-01   0.769E-03 0.137E-03 -.155E-02
   -.132E+02 0.200E+01 -.934E+03   0.133E+02 -.202E+01 0.934E+03   -.102E+00 0.229E-01 0.317E-01   0.111E-03 0.176E-03 -.156E-02
   0.132E+02 0.855E-01 0.212E+04   -.132E+02 -.989E-01 -.212E+04   0.518E-01 0.545E-01 -.951E+00   0.732E-03 0.537E-03 -.235E-03
   -.188E+02 0.178E+00 0.169E+04   0.189E+02 -.184E+00 -.170E+04   0.295E-01 0.158E-01 0.716E+00   0.105E-02 -.478E-03 -.688E-03
   0.890E+01 -.162E+01 -.296E+03   -.858E+01 0.159E+01 0.296E+03   -.321E+00 0.251E-01 0.266E+00   0.589E-03 -.120E-02 -.223E-02
   0.524E+01 -.883E+00 0.363E+03   -.532E+01 0.870E+00 -.363E+03   0.921E-01 0.111E+00 -.159E+00   0.144E-02 -.964E-03 -.134E-02
   0.622E+02 0.211E+02 -.165E+04   -.626E+02 -.210E+02 0.165E+04   0.458E+00 -.289E-01 -.106E+01   -.207E-03 -.676E-03 -.207E-02
   0.154E+02 -.222E+00 -.211E+04   -.154E+02 0.151E+00 0.211E+04   -.934E-02 0.710E-01 0.105E+01   -.153E-03 -.484E-03 0.418E-03
   0.867E+01 0.420E+00 0.100E+04   -.874E+01 -.438E+00 -.100E+04   -.360E-01 -.849E-01 0.958E-01   0.373E-03 -.558E-03 -.183E-02
   0.159E+02 0.101E+00 -.928E+03   -.159E+02 -.865E-01 0.928E+03   0.832E-02 -.131E-01 0.384E-01   0.100E-02 -.131E-02 -.161E-02
   0.206E+02 -.790E-02 0.212E+04   -.207E+02 0.305E-01 -.212E+04   0.117E+00 0.105E-01 -.994E+00   0.342E-04 0.575E-03 -.515E-03
   -.251E+02 -.758E+00 0.169E+04   0.253E+02 0.645E+00 -.169E+04   0.294E-01 0.361E-01 0.732E+00   -.390E-04 0.935E-03 -.162E-03
   -.677E+01 -.745E+00 -.309E+03   0.682E+01 0.775E+00 0.309E+03   -.440E-01 -.308E-01 0.249E+00   -.364E-03 0.282E-03 -.188E-02
   -.437E+01 -.825E+01 0.367E+03   0.434E+01 0.829E+01 -.367E+03   -.154E-03 0.132E+00 -.238E+00   -.683E-03 0.135E-02 -.700E-03
   -.110E+02 0.934E+01 -.167E+04   0.108E+02 -.941E+01 0.167E+04   0.155E+00 0.681E-01 -.140E+01   0.146E-03 0.616E-03 -.133E-02
   0.196E+02 0.336E+02 -.185E+04   -.196E+02 -.343E+02 0.185E+04   0.861E-01 0.730E+00 -.443E+00   -.249E-03 -.596E-03 -.140E-02
   0.853E+01 -.103E+01 0.101E+04   -.858E+01 0.103E+01 -.101E+04   -.731E-01 -.547E-01 0.897E-01   -.327E-03 0.424E-03 -.514E-03
   -.111E+02 0.103E+02 -.910E+03   0.111E+02 -.968E+01 0.910E+03   -.126E-01 -.617E+00 -.985E-01   -.527E-03 -.185E-03 -.278E-02
   0.195E+02 0.663E+00 0.212E+04   -.195E+02 -.627E+00 -.212E+04   0.807E-01 -.220E-01 -.112E+01   -.209E-03 0.618E-04 0.869E-03
   -.249E+02 -.262E+00 0.169E+04   0.251E+02 0.264E+00 -.170E+04   -.101E+00 0.721E-02 0.673E+00   -.857E-03 0.775E-03 -.152E-02
   0.483E+01 -.533E+00 -.325E+03   -.467E+01 0.551E+00 0.324E+03   -.154E+00 -.186E-01 0.170E+00   -.470E-03 -.398E-04 -.140E-02
   -.757E+01 -.720E-01 0.360E+03   0.755E+01 0.750E-01 -.360E+03   0.206E-01 0.525E-01 -.179E+00   -.608E-03 0.204E-03 -.155E-02
   0.126E+02 0.444E+00 -.171E+04   -.128E+02 -.393E+00 0.171E+04   0.231E+00 -.518E-01 -.152E+01   -.254E-03 -.129E-03 -.308E-03
   -.525E+02 0.761E+01 -.211E+04   0.525E+02 -.764E+01 0.211E+04   0.900E-02 0.266E-01 0.863E+00   0.149E-04 0.514E-04 -.673E-04
   0.191E+01 -.167E+01 0.101E+04   -.201E+01 0.169E+01 -.101E+04   -.173E-01 -.780E-01 0.114E+00   0.379E-03 0.104E-02 -.135E-02
   -.132E+02 0.842E+00 -.932E+03   0.133E+02 -.820E+00 0.932E+03   -.124E+00 -.236E-01 0.297E-01   -.756E-03 0.491E-03 -.135E-02
   0.130E+02 0.260E+00 0.212E+04   -.130E+02 -.224E+00 -.212E+04   0.605E-01 -.106E-01 -.993E+00   0.599E-03 0.543E-03 0.256E-03
   -.187E+02 -.506E+00 0.169E+04   0.189E+02 0.462E+00 -.169E+04   -.626E-02 0.460E-01 0.715E+00   -.555E-04 0.856E-04 -.124E-02
   0.107E+02 -.603E-01 -.295E+03   -.104E+02 0.643E-01 0.295E+03   -.293E+00 -.298E-02 0.303E+00   0.372E-03 -.773E-03 -.213E-02
   0.442E+01 -.111E+01 0.363E+03   -.446E+01 0.114E+01 -.363E+03   0.600E-01 0.257E-01 -.184E+00   0.144E-02 -.675E-03 -.188E-02
   0.759E+02 0.128E+01 -.165E+04   -.765E+02 -.125E+01 0.165E+04   0.680E+00 -.278E-01 -.734E+00   0.347E-04 -.809E-03 -.146E-02
   0.610E+01 -.861E+01 -.211E+04   -.624E+01 0.844E+01 0.211E+04   0.136E+00 0.162E+00 0.918E+00   -.242E-03 0.370E-03 0.308E-03
   0.866E+01 -.146E+01 0.100E+04   -.874E+01 0.146E+01 -.100E+04   -.172E-01 -.735E-01 0.116E+00   -.306E-03 0.117E-02 -.244E-02
   0.164E+02 0.132E+00 -.927E+03   -.164E+02 -.138E+00 0.927E+03   0.122E-01 0.558E-02 0.468E-01   0.288E-03 0.634E-04 -.158E-02
   0.204E+02 -.513E+00 0.212E+04   -.204E+02 0.507E+00 -.212E+04   0.772E-01 -.208E-01 -.102E+01   -.318E-03 0.677E-03 -.342E-04
   -.254E+02 -.124E+00 0.169E+04   0.256E+02 0.112E+00 -.169E+04   -.335E-02 0.320E-01 0.712E+00   0.533E-04 -.804E-03 -.576E-03
   -.559E+01 -.991E+00 -.311E+03   0.550E+01 0.993E+00 0.311E+03   0.890E-01 -.178E-02 0.180E+00   0.555E-04 -.105E-02 -.222E-02
   -.201E+01 -.815E+01 0.357E+03   0.196E+01 0.819E+01 -.357E+03   -.723E-01 0.137E+00 -.155E-01   -.555E-03 -.515E-03 -.144E-02
   -.266E+02 0.478E+01 -.164E+04   0.268E+02 -.478E+01 0.164E+04   -.294E+00 0.257E-02 -.843E+00   0.397E-03 -.676E-03 -.149E-02
   0.151E+02 -.317E+02 -.185E+04   -.152E+02 0.324E+02 0.185E+04   0.145E+00 -.733E+00 -.463E+00   -.157E-03 -.152E-03 -.399E-03
   0.674E+01 -.311E+00 0.101E+04   -.676E+01 0.292E+00 -.101E+04   -.101E+00 -.646E-01 0.586E-01   0.240E-03 -.120E-02 -.121E-02
   -.161E+02 0.307E+01 -.955E+03   0.162E+02 -.301E+01 0.955E+03   -.416E-01 -.559E-01 -.193E+00   -.250E-03 -.104E-02 -.261E-02
   0.195E+02 -.660E+00 0.212E+04   -.195E+02 0.702E+00 -.212E+04   0.662E-01 0.635E-02 -.107E+01   -.316E-03 -.982E-03 0.310E-03
   -.247E+02 -.561E+00 0.169E+04   0.248E+02 0.545E+00 -.169E+04   -.809E-01 0.595E-02 0.704E+00   -.332E-03 0.418E-03 -.124E-02
   0.349E+01 -.341E+00 -.329E+03   -.339E+01 0.375E+00 0.329E+03   -.915E-01 -.356E-01 0.191E+00   -.570E-03 0.960E-03 -.218E-02
   -.505E+01 -.256E+01 0.359E+03   0.502E+01 0.259E+01 -.359E+03   -.202E-01 0.630E-02 -.167E+00   -.105E-02 0.684E-03 -.193E-02
   0.102E+02 0.869E+00 -.171E+04   -.104E+02 -.786E+00 0.171E+04   0.250E+00 -.835E-01 -.154E+01   -.947E-03 0.972E-04 -.288E-03
   -.609E+02 -.148E+01 -.210E+04   0.608E+02 0.143E+01 0.210E+04   0.591E-01 0.512E-01 0.966E+00   0.293E-03 -.574E-03 0.176E-03
   0.204E+01 -.275E+01 0.100E+04   -.212E+01 0.279E+01 -.100E+04   -.496E-01 -.953E-01 0.106E+00   0.192E-03 -.870E-04 -.157E-02
   -.163E+02 0.678E-02 -.927E+03   0.163E+02 0.208E-01 0.927E+03   -.469E-01 -.275E-01 0.495E-01   -.529E-03 -.206E-03 -.172E-02
   0.126E+02 -.782E-01 0.212E+04   -.126E+02 0.110E+00 -.212E+04   0.531E-01 -.498E-02 -.105E+01   0.480E-03 -.526E-03 0.119E-03
   -.184E+02 -.940E-01 0.169E+04   0.185E+02 0.611E-01 -.170E+04   0.142E-01 0.169E-01 0.704E+00   -.125E-02 0.465E-03 -.748E-03
   0.131E+02 -.376E+00 -.306E+03   -.129E+02 0.401E+00 0.306E+03   -.208E+00 -.264E-01 0.308E+00   -.457E-03 0.114E-02 -.168E-02
   0.515E+01 -.292E+00 0.361E+03   -.521E+01 0.313E+00 -.361E+03   0.496E-01 0.125E-01 -.928E-01   0.149E-04 0.917E-03 -.221E-02
   0.621E+02 -.207E+02 -.164E+04   -.626E+02 0.207E+02 0.164E+04   0.493E+00 -.433E-01 -.105E+01   -.128E-03 0.420E-03 -.106E-02
   -.698E+00 0.390E+00 -.212E+04   0.617E+00 -.421E+00 0.212E+04   0.818E-01 0.299E-01 0.774E+00   0.339E-03 0.493E-03 -.281E-03
   0.889E+01 -.488E+00 0.100E+04   -.892E+01 0.485E+00 -.100E+04   -.575E-01 -.568E-01 0.108E+00   0.426E-06 0.556E-03 -.208E-02
   0.165E+02 -.110E+01 -.929E+03   -.164E+02 0.108E+01 0.929E+03   -.625E-01 0.198E-01 0.356E-01   0.148E-03 0.126E-02 -.196E-02
   0.202E+02 0.813E-01 0.213E+04   -.202E+02 -.412E-01 -.212E+04   0.103E+00 0.120E-02 -.102E+01   -.367E-04 -.592E-03 0.352E-03
   -.252E+02 0.775E+00 0.169E+04   0.253E+02 -.693E+00 -.169E+04   -.659E-02 -.470E-02 0.729E+00   0.255E-03 -.960E-03 -.963E-03
   -.716E+01 0.664E+00 -.309E+03   0.723E+01 -.691E+00 0.309E+03   -.712E-01 0.274E-01 0.236E+00   0.410E-03 -.288E-03 -.183E-02
   -.274E+01 0.702E+01 0.357E+03   0.272E+01 -.705E+01 -.357E+03   -.101E+00 -.604E-01 0.399E-01   -.290E-03 -.131E-02 -.167E-02
   -.259E+02 -.421E+01 -.164E+04   0.262E+02 0.428E+01 0.164E+04   -.319E+00 -.707E-01 -.806E+00   0.287E-03 -.543E-03 -.933E-03
   -.619E+01 -.322E+02 -.206E+04   0.630E+01 0.333E+02 0.206E+04   -.112E+00 -.113E+01 0.957E+00   -.375E-03 0.554E-03 -.537E-03
   0.907E+01 0.884E+00 0.101E+04   -.909E+01 -.921E+00 -.101E+04   -.733E-01 -.851E-01 0.544E-01   -.717E-03 -.465E-03 -.126E-02
   -.124E+02 -.860E+01 -.909E+03   0.124E+02 0.804E+01 0.909E+03   -.368E-01 0.564E+00 -.622E-01   -.378E-03 -.842E-04 -.196E-02
   0.196E+02 -.578E+00 0.212E+04   -.196E+02 0.601E+00 -.212E+04   0.355E-01 0.134E-01 -.968E+00   -.892E-03 -.301E-04 0.247E-03
   -.247E+02 0.294E+00 0.169E+04   0.248E+02 -.335E+00 -.169E+04   -.204E-01 0.498E-01 0.698E+00   0.310E-03 -.833E-03 -.106E-02
   0.375E+01 0.156E+01 -.331E+03   -.363E+01 -.159E+01 0.331E+03   -.125E+00 0.293E-01 0.148E+00   0.450E-03 0.423E-04 -.235E-02
   -.128E+01 -.132E+01 0.358E+03   0.123E+01 0.133E+01 -.357E+03   -.714E-01 0.713E-01 -.945E-01   0.945E-04 -.211E-03 -.210E-02
   0.970E+01 0.133E+01 -.172E+04   -.994E+01 -.131E+01 0.172E+04   0.235E+00 -.188E-01 -.151E+01   -.325E-03 0.885E-04 -.723E-03
   -.526E+02 -.735E+01 -.211E+04   0.525E+02 0.728E+01 0.211E+04   0.514E-01 0.696E-01 0.952E+00   0.457E-03 -.172E-04 0.369E-03
   0.207E+01 0.214E+01 0.100E+04   -.213E+01 -.218E+01 -.100E+04   -.187E-01 -.738E-01 0.149E+00   0.559E-03 -.110E-02 -.177E-02
   -.167E+02 0.945E+00 -.928E+03   0.168E+02 -.935E+00 0.928E+03   -.910E-01 -.102E-01 0.463E-01   0.337E-03 -.475E-03 -.195E-02
   0.128E+02 -.204E+00 0.212E+04   -.129E+02 0.211E+00 -.212E+04   0.828E-01 0.525E-01 -.988E+00   0.689E-03 -.556E-03 -.342E-03
   -.270E+02 0.437E+02 -.123E+04   0.310E+02 -.408E+02 0.126E+04   -.398E+01 -.283E+01 -.301E+02   0.525E-04 -.167E-03 0.808E-03
   -.217E+02 -.479E+02 -.123E+04   0.251E+02 0.458E+02 0.126E+04   -.337E+01 0.202E+01 -.302E+02   0.596E-05 0.132E-03 0.636E-03
 -----------------------------------------------------------------------------------------------
   0.672E+01 0.786E+00 0.680E+02   0.629E-12 -.355E-11 0.750E-11   -.670E+01 -.784E+00 -.679E+02   -.529E-03 -.228E-04 -.105E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.79563      0.85618      1.19698         0.121150      0.001551     -0.688002
      4.47844      0.86375      4.78817        -0.000082     -0.000268     -0.000106
      2.37243     -0.54740      3.59093        -0.074263      0.023076      0.069777
      3.91022     -0.54961      7.26487         0.000801     -0.000056     -0.000100
      1.40451      2.26180      8.20801         0.000067     -0.000357      0.000582
      0.25646      0.85618      2.39395        -0.099535     -0.098877     -0.220080
      1.92756      0.87579      5.92731         0.000400     -0.000047     -0.000065
      0.67965      2.25976      0.00000        -0.004079      0.045707      0.823858
      7.45078     -0.54740      1.19698         0.185460     -0.029270     -0.825341
      9.13822     -0.54115      4.78567        -0.000195      0.000035      0.000216
      7.02758     -1.95098      3.59093        -0.043919     -0.035548      0.001635
      8.61937     -1.93027      7.27920        -0.000202     -0.000324     -0.000277
      6.05630      0.77116      8.20124        -0.000301     -0.000159     -0.000072
      4.91160     -0.54740      2.39395        -0.098378     -0.053831     -0.241141
      6.60559     -0.53145      5.88926        -0.000080      0.000031      0.000345
      5.33480      0.85618      0.00000         0.036661      0.016799      0.838381
     12.10592     -1.95098      1.19698         0.112856     -0.022235     -0.689544
     13.77406     -1.95040      4.79434         0.000029      0.000001      0.000271
     11.68273     -3.35456      3.59093        -0.047442      0.041065      0.048223
     13.24117     -3.34856      7.29255         0.000213     -0.000205      0.000470
     10.72722     -0.53402      8.23256        -0.000386     -0.000091      0.000121
      9.56675     -1.95098      2.39395        -0.145619     -0.099220     -0.222978
     11.24126     -1.93535      5.94161         0.000054     -0.000151      0.000040
      9.98995     -0.54740      0.00000         0.013273      0.041630      0.859165
      2.79563      3.66334      1.19698         0.140382      0.008665     -0.680384
      4.48553      3.67474      4.78755         0.000176     -0.000413     -0.000092
      2.37243      2.25976      3.59093         0.016128      0.097323     -0.013424
      3.95500      2.27454      7.23094         0.000324     -0.000275      0.000478
      1.42201      5.06926      8.21544         0.000762     -0.000522      0.000648
      0.25646      3.66334      2.39395        -0.107469     -0.102890     -0.201393
      1.92707      3.68134      5.93407         0.000609     -0.000375     -0.000086
      0.67965      5.06692      0.00000         0.032209      0.033703      0.860283
      7.45078      2.25976      1.19698         0.148766     -0.075835     -0.739288
      9.11395      2.26617      4.78824         0.000524     -0.000540      0.000079
      7.02758      0.85618      3.59093        -0.032043      0.170498     -0.060002
      8.60946      0.85629      7.26080        -0.000188     -0.000031     -0.000075
      6.05244      3.50825      8.40966         0.000875      0.003829      0.000094
      4.91160      2.25976      2.39395        -0.123806     -0.055889     -0.188849
      6.56259      2.31086      5.98820         0.000140     -0.001072     -0.000149
      5.33480      3.66334      0.00000         0.029548      0.013378      0.876405
     12.10592      0.85618      1.19698         0.071512      0.010682     -0.738467
     13.78095      0.86368      4.78941         0.000306     -0.000451      0.000138
     11.68273     -0.54740      3.59093         0.006956      0.055688      0.004391
     13.25463     -0.53330      7.27625        -0.000009     -0.000186      0.000615
     10.70891      2.26235      8.23105         0.000096     -0.000305      0.000014
      9.56675      0.85618      2.39395        -0.122985     -0.056606     -0.203873
     11.24206      0.87524      5.93639         0.000263     -0.000415     -0.000000
      9.98995      2.25976      0.00000         0.051611      0.025628      0.846907
      2.79563      6.47050      1.19698         0.116952      0.001902     -0.686506
      4.48801      6.46612      4.78809         0.000330      0.000255     -0.000212
      2.37243      5.06692      3.59093         0.021378      0.052112      0.006783
      4.00813      5.07267      7.27188         0.001575     -0.000342     -0.000261
      1.40064      7.86932      8.20718         0.000623     -0.000443      0.000749
      0.25646      6.47050      2.39395        -0.099308     -0.070314     -0.207817
      1.92537      6.47612      5.93542         0.001159     -0.000316      0.000067
      0.67965      7.87408      0.00000         0.007992     -0.026045      0.859582
      7.45078      5.06692      1.19698         0.125599      0.018849     -0.692150
      9.08640      5.07038      4.80218         0.000914      0.000002     -0.000940
      7.02758      3.66334      3.59093        -0.123658      0.176119      0.299281
      8.60210      3.66258      7.26325         0.000835      0.000444     -0.001885
      6.04666      6.61136      8.39578         0.001543     -0.004612      0.002880
      4.91160      5.06692      2.39395        -0.120848     -0.084625     -0.220315
      6.53327      5.08995      6.10286         0.001398     -0.000102     -0.002917
      5.33480      6.47050      0.00000         0.022437      0.048077      0.873035
     12.10592      3.66334      1.19698         0.090743     -0.010016     -0.729827
     13.77139      3.67499      4.79574         0.000468     -0.000538      0.000103
     11.68273      2.25976      3.59093        -0.054111      0.041890      0.015882
     13.24134      2.27119      7.28155         0.000345     -0.000432     -0.000309
     10.69001      5.06954      8.23289         0.000932     -0.000258      0.000595
      9.56675      3.66334      2.39395        -0.124264     -0.056787     -0.153576
     11.22707      3.68239      5.93783         0.000578     -0.000199     -0.000147
      9.98995      5.06692      0.00000         0.046431      0.026653      0.830993
      2.79563      9.27766      1.19698         0.139886     -0.015569     -0.660289
      4.47850      9.28807      4.78598        -0.000059      0.000239     -0.000132
      2.37243      7.87408      3.59093        -0.016683      0.034483      0.082912
      3.95250      7.87257      7.22325         0.000709     -0.000093      0.000741
      1.38425     10.68552      8.20907         0.000685     -0.000464      0.000315
      0.25646      9.27766      2.39395        -0.081702     -0.059797     -0.206247
      1.91601      9.28701      5.93357         0.000335     -0.000124     -0.000069
      0.67965     10.68124      0.00000         0.041321      0.040713      0.853111
      7.45078      7.87408      1.19698         0.140095      0.075985     -0.768271
      9.11444      7.88229      4.78931        -0.000073      0.000138     -0.000212
      7.02758      6.47050      3.59093        -0.118577     -0.093427      0.338727
      8.60792      6.50450      7.25526         0.001171     -0.000267     -0.001622
      6.06449      9.36448      8.20110        -0.000310     -0.000326      0.000198
      4.91160      7.87408      2.39395        -0.094942     -0.122369     -0.232264
      6.56025      7.86547      5.98479        -0.000253      0.001168     -0.000089
      5.33480      9.27766      0.00000         0.041768      0.036388      0.845467
     12.10592      6.47050      1.19698         0.108956      0.008226     -0.719958
     13.77086      6.47815      4.79861         0.000319     -0.000013     -0.000047
     11.68273      5.06692      3.59093        -0.120624      0.089004      0.047516
     13.23198      5.07693      7.30480         0.000432     -0.000474      0.000163
     10.71653      7.88726      8.24037         0.000213      0.000014      0.000585
      9.56675      6.47050      2.39395        -0.072757     -0.114683     -0.112134
     11.22471      6.48352      5.94211         0.000491      0.000099     -0.000062
      9.98995      7.87408      0.00000         0.028338      0.058978      0.826898
      6.28758      3.65001     10.18123         0.003903      0.048188     -0.004030
      6.24806      6.51874     10.17454         0.006144     -0.050135     -0.003642
 -----------------------------------------------------------------------------------
    total drift:                                0.014438      0.001897      0.011246
  FORCES: max atom, RMS     0.050642    0.007084
  Number: max atom                98
  FORCE total and by dimension    0.070130    0.050135


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -555.20029901 eV

  energy  without entropy=     -555.12859251  energy(sigma->0) =     -555.17639684
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.2740: real time    0.2856


--------------------------------------------------------------------------------------------------------


 Finite differences:
   Step               POTIM =   5.000000000000000E-002
   Degrees of freedom DOF   =            6
  Warning from LATTYP: Monoclinic adjustement (A1->A3, A2->A1, A3->A2)!
  Warning from LATTYP: Got some problem with cell dimensions!
  Tried to take original basis but could not verify dimensions!
  LATTYP: Found a simple monoclinic cell.
 ALAT       =    15.6296026899
 B/A-ratio  =     1.1758992359
 C/A-ratio  =     1.7960530202
 COS(beta)  =    -0.9339475705
  
  Lattice vectors:
  
 A1 = ( -13.9654422400,  -7.0178987800,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000, -18.3788378600)
 A3 = (  27.9308844800,   2.8071595100,   0.0000000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


Analysis of constrained symmetry for selective dynamics:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The constrained configuration has the point symmetry C_1 .
 
 KPOINTS: mesh auto                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      2 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.000000  0.500000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.013426  0.044529  0.000000      1.000000
 
    WAVPRE:  cpu time    0.0680: real time    0.0689
 FEWALD executed in parallel
    FEWALD:  cpu time    0.0050: real time    0.0041
    ORTHCH:  cpu time    4.6133: real time    4.6138
     LOOP+:  cpu time 1120.7586: real time 1123.2785


----------------------------------------- Iteration    2(   1)  ---------------------------------------


    POTLOK:  cpu time    0.2460: real time    0.2462
    SETDIJ:  cpu time    0.0280: real time    0.0279
     EDDAV:  cpu time   34.4928: real time   34.4970
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    1.4838: real time    1.4843
    MIXING:  cpu time    0.0090: real time    0.0084
    --------------------------------------------
      LOOP:  cpu time   36.2635: real time   36.2701

 eigenvalue-minimisations  :  2448
 total energy-change (2. order) : 0.1038015E-01  (-0.1365669E+01)
 number of electron     971.9999898 magnetization 
 augmentation part      302.0512474 magnetization 

  free energy =  -0.555189918059E+03  energy without entropy=  -0.555118138340E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1810: real time    0.1810
    SETDIJ:  cpu time    0.0200: real time    0.0204
    EDDIAG:  cpu time    6.0991: real time    6.0992
  RMM-DIIS:  cpu time   14.3108: real time   14.3123
    ORTHCH:  cpu time    2.7986: real time    2.7993
       DOS:  cpu time    0.0020: real time    0.0012
    CHARGE:  cpu time    1.5848: real time    1.5851
    MIXING:  cpu time    0.0090: real time    0.0094
    --------------------------------------------
      LOOP:  cpu time   25.0052: real time   25.0097

 eigenvalue-minimisations  :  2415
 total energy-change (2. order) :-0.1550204E-01  (-0.9923483E-02)
 number of electron     971.9999899 magnetization 
 augmentation part      302.0776856 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1379
  0.1379

  free energy =  -0.555205420098E+03  energy without entropy=  -0.555129646527E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(   3)  ---------------------------------------


    POTLOK:  cpu time    0.2390: real time    0.2385
    SETDIJ:  cpu time    0.0270: real time    0.0275
    EDDIAG:  cpu time    6.9599: real time    6.9607
  RMM-DIIS:  cpu time   17.1294: real time   17.1317
    ORTHCH:  cpu time    2.8146: real time    2.8140
       DOS:  cpu time    0.0010: real time    0.0015
    CHARGE:  cpu time    1.5858: real time    1.5855
    MIXING:  cpu time    0.0130: real time    0.0135
    --------------------------------------------
      LOOP:  cpu time   28.7706: real time   28.7864

 eigenvalue-minimisations  :  2670
 total energy-change (2. order) : 0.4890162E-02  (-0.6782532E-03)
 number of electron     971.9999898 magnetization 
 augmentation part      302.0525925 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3334
  0.5683  0.0984

  free energy =  -0.555200529936E+03  energy without entropy=  -0.555130701179E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(   4)  ---------------------------------------


    POTLOK:  cpu time    0.2390: real time    0.2395
    SETDIJ:  cpu time    0.0260: real time    0.0255
    EDDIAG:  cpu time    6.9269: real time    6.9283
  RMM-DIIS:  cpu time   16.4215: real time   16.4228
    ORTHCH:  cpu time    2.7946: real time    2.7947
       DOS:  cpu time    0.0020: real time    0.0014
    CHARGE:  cpu time    1.5558: real time    1.5559
    MIXING:  cpu time    0.0120: real time    0.0120
    --------------------------------------------
      LOOP:  cpu time   27.9807: real time   27.9926

 eigenvalue-minimisations  :  2550
 total energy-change (2. order) :-0.1547736E-02  (-0.1831602E-03)
 number of electron     971.9999898 magnetization 
 augmentation part      302.0521695 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4511
  1.1628  0.1236  0.0669

  free energy =  -0.555202077672E+03  energy without entropy=  -0.555128404476E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(   5)  ---------------------------------------


    POTLOK:  cpu time    0.2320: real time    0.2318
    SETDIJ:  cpu time    0.0280: real time    0.0280
    EDDIAG:  cpu time    5.8491: real time    5.8507
  RMM-DIIS:  cpu time   13.5869: real time   13.5886
    ORTHCH:  cpu time    2.4526: real time    2.4520
       DOS:  cpu time    0.0000: real time    0.0008
    CHARGE:  cpu time    1.3238: real time    1.3236
    MIXING:  cpu time    0.0100: real time    0.0101
    --------------------------------------------
      LOOP:  cpu time   23.4834: real time   23.4990

 eigenvalue-minimisations  :  2427
 total energy-change (2. order) : 0.2265852E-02  (-0.1166179E-03)
 number of electron     971.9999898 magnetization 
 augmentation part      302.0585892 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4601
  1.3781  0.2723  0.1253  0.0646

  free energy =  -0.555199811820E+03  energy without entropy=  -0.555127983432E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(   6)  ---------------------------------------


    POTLOK:  cpu time    0.2330: real time    0.2324
    SETDIJ:  cpu time    0.0230: real time    0.0232
    EDDIAG:  cpu time    6.0851: real time    6.0859
  RMM-DIIS:  cpu time   14.0919: real time   14.0927
    ORTHCH:  cpu time    2.8106: real time    2.8108
       DOS:  cpu time    0.0010: real time    0.0016
    CHARGE:  cpu time    1.5358: real time    1.5357
    MIXING:  cpu time    0.0130: real time    0.0132
    --------------------------------------------
      LOOP:  cpu time   24.7942: real time   24.8106

 eigenvalue-minimisations  :  2455
 total energy-change (2. order) : 0.6790826E-05  (-0.4177569E-04)
 number of electron     971.9999898 magnetization 
 augmentation part      302.0567523 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4904
  1.6648  0.4979  0.1296  0.0646  0.0950

  free energy =  -0.555199805029E+03  energy without entropy=  -0.555127631496E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(   7)  ---------------------------------------


    POTLOK:  cpu time    0.2400: real time    0.2398
    SETDIJ:  cpu time    0.0270: real time    0.0266
    EDDIAG:  cpu time    6.9389: real time    6.9398
  RMM-DIIS:  cpu time   15.7396: real time   15.7409
    ORTHCH:  cpu time    2.8066: real time    2.8071
       DOS:  cpu time    0.0020: real time    0.0015
    CHARGE:  cpu time    1.5668: real time    1.5676
    MIXING:  cpu time    0.0110: real time    0.0119
    --------------------------------------------
      LOOP:  cpu time   27.3338: real time   27.3493

 eigenvalue-minimisations  :  2412
 total energy-change (2. order) : 0.4882786E-03  (-0.4375351E-04)
 number of electron     971.9999898 magnetization 
 augmentation part      302.0510518 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5172
  1.8850  0.6688  0.2680  0.1270  0.0645  0.0900

  free energy =  -0.555199316750E+03  energy without entropy=  -0.555127893548E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(   8)  ---------------------------------------


    POTLOK:  cpu time    0.2470: real time    0.2471
    SETDIJ:  cpu time    0.0250: real time    0.0249
    EDDIAG:  cpu time    6.9339: real time    6.9352
  RMM-DIIS:  cpu time   15.8076: real time   15.8102
    ORTHCH:  cpu time    2.8096: real time    2.8097
       DOS:  cpu time    0.0010: real time    0.0017
    CHARGE:  cpu time    1.5708: real time    1.5702
    MIXING:  cpu time    0.0140: real time    0.0139
    --------------------------------------------
      LOOP:  cpu time   27.4108: real time   27.4265

 eigenvalue-minimisations  :  2423
 total energy-change (2. order) : 0.9419573E-04  (-0.2086295E-04)
 number of electron     971.9999898 magnetization 
 augmentation part      302.0577301 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5429
  2.0950  0.8734  0.3857  0.1671  0.1255  0.0645  0.0893

  free energy =  -0.555199222555E+03  energy without entropy=  -0.555126858882E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(   9)  ---------------------------------------


    POTLOK:  cpu time    0.2410: real time    0.2422
    SETDIJ:  cpu time    0.0260: real time    0.0260
    EDDIAG:  cpu time    6.2241: real time    6.2243
  RMM-DIIS:  cpu time   13.0230: real time   13.0238
    ORTHCH:  cpu time    2.4746: real time    2.4750
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    1.4308: real time    1.4308
    MIXING:  cpu time    0.0150: real time    0.0151
    --------------------------------------------
      LOOP:  cpu time   23.4354: real time   23.4547

 eigenvalue-minimisations  :  2410
 total energy-change (2. order) : 0.2648943E-04  (-0.1052063E-04)
 number of electron     971.9999898 magnetization 
 augmentation part      302.0529548 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5273
  2.1805  0.9750  0.4285  0.2181  0.0645  0.0892  0.1245  0.1380

  free energy =  -0.555199196065E+03  energy without entropy=  -0.555127176912E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(  10)  ---------------------------------------


    POTLOK:  cpu time    0.2310: real time    0.2303
    SETDIJ:  cpu time    0.0240: real time    0.0243
    EDDIAG:  cpu time    6.0501: real time    6.0508
  RMM-DIIS:  cpu time   12.6501: real time   12.6515
    ORTHCH:  cpu time    2.8276: real time    2.8273
       DOS:  cpu time    0.0010: real time    0.0013
    CHARGE:  cpu time    1.5778: real time    1.5779
    MIXING:  cpu time    0.0150: real time    0.0147
    --------------------------------------------
      LOOP:  cpu time   23.3764: real time   23.3918

 eigenvalue-minimisations  :  2406
 total energy-change (2. order) : 0.6303650E-04  (-0.3701046E-05)
 number of electron     971.9999898 magnetization 
 augmentation part      302.0562826 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5104
  2.2154  1.0068  0.4771  0.3051  0.1844  0.0645  0.0891  0.1240  0.1273

  free energy =  -0.555199133029E+03  energy without entropy=  -0.555127129386E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(  11)  ---------------------------------------


    POTLOK:  cpu time    0.2410: real time    0.2402
    SETDIJ:  cpu time    0.0280: real time    0.0288
    EDDIAG:  cpu time    6.9339: real time    6.9341
  RMM-DIIS:  cpu time   15.4107: real time   15.4124
    ORTHCH:  cpu time    2.8146: real time    2.8145
       DOS:  cpu time    0.0020: real time    0.0018
    CHARGE:  cpu time    1.5578: real time    1.5579
    MIXING:  cpu time    0.0170: real time    0.0170
    --------------------------------------------
      LOOP:  cpu time   27.0049: real time   27.0193

 eigenvalue-minimisations  :  2397
 total energy-change (2. order) : 0.1551509E-04  (-0.1489847E-05)
 number of electron     971.9999898 magnetization 
 augmentation part      302.0552138 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5203
  2.2375  1.0226  0.7099  0.4134  0.2510  0.0645  0.1669  0.0891  0.1267  0.1213

  free energy =  -0.555199117514E+03  energy without entropy=  -0.555127116573E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(  12)  ---------------------------------------


    POTLOK:  cpu time    0.2380: real time    0.2394
    SETDIJ:  cpu time    0.0280: real time    0.0284
    EDDIAG:  cpu time    6.9419: real time    6.9428
  RMM-DIIS:  cpu time   12.8500: real time   12.8516
    ORTHCH:  cpu time    2.7756: real time    2.7758
       DOS:  cpu time    0.0020: real time    0.0017
    CHARGE:  cpu time    1.5488: real time    1.5489
    MIXING:  cpu time    0.0180: real time    0.0181
    --------------------------------------------
      LOOP:  cpu time   24.4033: real time   24.4206

 eigenvalue-minimisations  :  1993
 total energy-change (2. order) :-0.4082627E-05  (-0.5385499E-06)
 number of electron     971.9999898 magnetization 
 augmentation part      302.0554738 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5473
  2.2824  1.3237  0.9947  0.4408  0.2763  0.1775  0.0645  0.0891  0.1332  0.1246
  0.1140

  free energy =  -0.555199121596E+03  energy without entropy=  -0.555127141954E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(  13)  ---------------------------------------


    POTLOK:  cpu time    0.2400: real time    0.2397
    SETDIJ:  cpu time    0.0260: real time    0.0266
    EDDIAG:  cpu time    6.7870: real time    6.7878
  RMM-DIIS:  cpu time    8.5957: real time    8.5972
    ORTHCH:  cpu time    2.5076: real time    2.5071
       DOS:  cpu time    0.0010: real time    0.0014
    CHARGE:  cpu time    1.4988: real time    1.4987
    MIXING:  cpu time    0.0140: real time    0.0145
    --------------------------------------------
      LOOP:  cpu time   19.6710: real time   19.6860

 eigenvalue-minimisations  :  1668
 total energy-change (2. order) :-0.1565932E-05  (-0.3884706E-06)
 number of electron     971.9999898 magnetization 
 augmentation part      302.0555956 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5749
  2.4279  1.8361  1.0088  0.4502  0.3025  0.2139  0.0645  0.1643  0.1266  0.1218
  0.0891  0.0931

  free energy =  -0.555199123162E+03  energy without entropy=  -0.555127026260E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(  14)  ---------------------------------------


    POTLOK:  cpu time    0.2210: real time    0.2212
    SETDIJ:  cpu time    0.0270: real time    0.0271
    EDDIAG:  cpu time    6.0391: real time    6.0396
  RMM-DIIS:  cpu time    7.9968: real time    7.9969
    ORTHCH:  cpu time    2.4716: real time    2.4722
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    1.3738: real time    1.3731
    MIXING:  cpu time    0.0170: real time    0.0171
    --------------------------------------------
      LOOP:  cpu time   18.1492: real time   18.1611

 eigenvalue-minimisations  :  1448
 total energy-change (2. order) : 0.1192908E-05  (-0.2861689E-06)
 number of electron     971.9999898 magnetization 
 augmentation part      302.0553572 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5638
  2.5149  1.9191  1.0083  0.4487  0.3369  0.2680  0.0645  0.1848  0.1580  0.1264
  0.1212  0.0891  0.0901

  free energy =  -0.555199121969E+03  energy without entropy=  -0.555127112593E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(  15)  ---------------------------------------


    POTLOK:  cpu time    0.2070: real time    0.2070
    SETDIJ:  cpu time    0.0260: real time    0.0253
    EDDIAG:  cpu time    6.1531: real time    6.1541
  RMM-DIIS:  cpu time    8.6047: real time    8.6053
    ORTHCH:  cpu time    2.7776: real time    2.7779
       DOS:  cpu time    0.0020: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time   17.7713: real time   17.7850

 eigenvalue-minimisations  :  1325
 total energy-change (2. order) :-0.3565219E-08  (-0.1293185E-06)
 number of electron     971.9999898 magnetization 
 augmentation part      302.0553572 magnetization 

  free energy =  -0.555199121973E+03  energy without entropy=  -0.555127097476E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215
  (the norm of the test charge is              1.0000)
       1 -55.3377       2 -55.5266       3 -55.6173       4 -55.3377       5 -55.0061
       6 -55.6131       7 -55.7052       8 -54.7825       9 -55.3018      10 -55.5469
      11 -55.5916      12 -55.3458      13 -55.1306      14 -55.6155      15 -55.7306
      16 -54.7680      17 -55.3638      18 -55.5139      19 -55.6105      20 -55.3717
      21 -55.0136      22 -55.6389      23 -55.6989      24 -54.7947      25 -55.3522
      26 -55.5345      27 -55.6088      28 -55.3959      29 -54.9614      30 -55.6243
      31 -55.7052      32 -54.7775      33 -55.3318      34 -55.5105      35 -55.5696
      36 -55.3611      37 -56.5015      38 -55.6258      39 -55.6764      40 -54.7964
      41 -55.3521      42 -55.5242      43 -55.6297      44 -55.3615      45 -55.0165
      46 -55.6415      47 -55.7098      48 -54.7963      49 -55.3614      50 -55.5236
      51 -55.6342      52 -55.2947      53 -55.0086      54 -55.6240      55 -55.7058
      56 -54.7813      57 -55.3437      58 -55.4927      59 -55.5448      60 -55.3403
      61 -56.5261      62 -55.6538      63 -55.6414      64 -54.7939      65 -55.3455
      66 -55.5195      67 -55.6089      68 -55.3492      69 -55.0069      70 -55.6198
      71 -55.7062      72 -54.7836      73 -55.3384      74 -55.5397      75 -55.6233
      76 -55.4065      77 -55.0428      78 -55.6078      79 -55.7143      80 -54.7796
      81 -55.3315      82 -55.5100      83 -55.5510      84 -55.3529      85 -55.1072
      86 -55.6273      87 -55.6935      88 -54.7689      89 -55.3510      90 -55.5094
      91 -55.5956      92 -55.3327      93 -54.9929      94 -55.6199      95 -55.7067
      96 -54.7853      97 -74.6596      98 -74.7063
 
 
 
 E-fermi :   1.1135     XC(G=0):  -8.0051     alpha+bet : -6.7114


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -16.9040      2.00000
      2     -16.7419      2.00000
      3      -8.1806      2.00000
      4      -7.2434      2.00000
      5      -7.2249      2.00000
      6      -6.9006      2.00000
      7      -6.6679      2.00000
      8      -6.6593      2.00000
      9      -6.4695      2.00000
     10      -6.4615      2.00000
     11      -6.2278      2.00000
     12      -6.2077      2.00000
     13      -5.7174      2.00000
     14      -5.6911      2.00000
     15      -5.5957      2.00000
     16      -5.5750      2.00000
     17      -5.5615      2.00000
     18      -5.5492      2.00000
     19      -5.5077      2.00000
     20      -5.4875      2.00000
     21      -5.4703      2.00000
     22      -5.4643      2.00000
     23      -5.4518      2.00000
     24      -5.4408      2.00000
     25      -5.3805      2.00000
     26      -5.3253      2.00000
     27      -5.3029      2.00000
     28      -5.2379      2.00000
     29      -5.2299      2.00000
     30      -5.2085      2.00000
     31      -5.1201      2.00000
     32      -5.1052      2.00000
     33      -5.0810      2.00000
     34      -5.0749      2.00000
     35      -4.9775      2.00000
     36      -4.9500      2.00000
     37      -4.9262      2.00000
     38      -4.8906      2.00000
     39      -4.8723      2.00000
     40      -4.8530      2.00000
     41      -4.8468      2.00000
     42      -4.8161      2.00000
     43      -4.8066      2.00000
     44      -4.7744      2.00000
     45      -4.7682      2.00000
     46      -4.7236      2.00000
     47      -4.7020      2.00000
     48      -4.6885      2.00000
     49      -4.6803      2.00000
     50      -4.6734      2.00000
     51      -4.6642      2.00000
     52      -4.6454      2.00000
     53      -4.6366      2.00000
     54      -4.6311      2.00000
     55      -4.6204      2.00000
     56      -4.5991      2.00000
     57      -4.5888      2.00000
     58      -4.5796      2.00000
     59      -4.5547      2.00000
     60      -4.5439      2.00000
     61      -4.5272      2.00000
     62      -4.5143      2.00000
     63      -4.5127      2.00000
     64      -4.4941      2.00000
     65      -4.4916      2.00000
     66      -4.4719      2.00000
     67      -4.4715      2.00000
     68      -4.4498      2.00000
     69      -4.4464      2.00000
     70      -4.4208      2.00000
     71      -4.4130      2.00000
     72      -4.3913      2.00000
     73      -4.3789      2.00000
     74      -4.3562      2.00000
     75      -4.3431      2.00000
     76      -4.3301      2.00000
     77      -4.3101      2.00000
     78      -4.2944      2.00000
     79      -4.2794      2.00000
     80      -4.2322      2.00000
     81      -4.2196      2.00000
     82      -4.1900      2.00000
     83      -4.1861      2.00000
     84      -4.1692      2.00000
     85      -4.0824      2.00000
     86      -4.0670      2.00000
     87      -4.0617      2.00000
     88      -4.0551      2.00000
     89      -4.0376      2.00000
     90      -4.0252      2.00000
     91      -4.0195      2.00000
     92      -4.0166      2.00000
     93      -3.9949      2.00000
     94      -3.9892      2.00000
     95      -3.9669      2.00000
     96      -3.9520      2.00000
     97      -3.9474      2.00000
     98      -3.9362      2.00000
     99      -3.9335      2.00000
    100      -3.8964      2.00000
    101      -3.8615      2.00000
    102      -3.8432      2.00000
    103      -3.8099      2.00000
    104      -3.8009      2.00000
    105      -3.7969      2.00000
    106      -3.7553      2.00000
    107      -3.7280      2.00000
    108      -3.6866      2.00000
    109      -3.6772      2.00000
    110      -3.6700      2.00000
    111      -3.6513      2.00000
    112      -3.6372      2.00000
    113      -3.6152      2.00000
    114      -3.5993      2.00000
    115      -3.5856      2.00000
    116      -3.5767      2.00000
    117      -3.5598      2.00000
    118      -3.5285      2.00000
    119      -3.4962      2.00000
    120      -3.4929      2.00000
    121      -3.4844      2.00000
    122      -3.4753      2.00000
    123      -3.4489      2.00000
    124      -3.4402      2.00000
    125      -3.4327      2.00000
    126      -3.4278      2.00000
    127      -3.3784      2.00000
    128      -3.3586      2.00000
    129      -3.3358      2.00000
    130      -3.3047      2.00000
    131      -3.2899      2.00000
    132      -3.2749      2.00000
    133      -3.2616      2.00000
    134      -3.2481      2.00000
    135      -3.2334      2.00000
    136      -3.2201      2.00000
    137      -3.1895      2.00000
    138      -3.1804      2.00000
    139      -3.1665      2.00000
    140      -3.1515      2.00000
    141      -3.1369      2.00000
    142      -3.1321      2.00000
    143      -3.1246      2.00000
    144      -3.1175      2.00000
    145      -3.1148      2.00000
    146      -3.1033      2.00000
    147      -3.0987      2.00000
    148      -3.0670      2.00000
    149      -3.0612      2.00000
    150      -3.0515      2.00000
    151      -3.0471      2.00000
    152      -3.0358      2.00000
    153      -3.0094      2.00000
    154      -2.9764      2.00000
    155      -2.9646      2.00000
    156      -2.9630      2.00000
    157      -2.9620      2.00000
    158      -2.9451      2.00000
    159      -2.9141      2.00000
    160      -2.9059      2.00000
    161      -2.8759      2.00000
    162      -2.8652      2.00000
    163      -2.8434      2.00000
    164      -2.8300      2.00000
    165      -2.8098      2.00000
    166      -2.7994      2.00000
    167      -2.7934      2.00000
    168      -2.7876      2.00000
    169      -2.7659      2.00000
    170      -2.7478      2.00000
    171      -2.7345      2.00000
    172      -2.7240      2.00000
    173      -2.7193      2.00000
    174      -2.7119      2.00000
    175      -2.7007      2.00000
    176      -2.6927      2.00000
    177      -2.6880      2.00000
    178      -2.6582      2.00000
    179      -2.6488      2.00000
    180      -2.6410      2.00000
    181      -2.6359      2.00000
    182      -2.6246      2.00000
    183      -2.6167      2.00000
    184      -2.6157      2.00000
    185      -2.6059      2.00000
    186      -2.5882      2.00000
    187      -2.5799      2.00000
    188      -2.5738      2.00000
    189      -2.5540      2.00000
    190      -2.5515      2.00000
    191      -2.5306      2.00000
    192      -2.5157      2.00000
    193      -2.5037      2.00000
    194      -2.4865      2.00000
    195      -2.4554      2.00000
    196      -2.4453      2.00000
    197      -2.4398      2.00000
    198      -2.4307      2.00000
    199      -2.4207      2.00000
    200      -2.4109      2.00000
    201      -2.3900      2.00000
    202      -2.3810      2.00000
    203      -2.3619      2.00000
    204      -2.3527      2.00000
    205      -2.3476      2.00000
    206      -2.3468      2.00000
    207      -2.3397      2.00000
    208      -2.3344      2.00000
    209      -2.3278      2.00000
    210      -2.3197      2.00000
    211      -2.3096      2.00000
    212      -2.2955      2.00000
    213      -2.2862      2.00000
    214      -2.2750      2.00000
    215      -2.2638      2.00000
    216      -2.2594      2.00000
    217      -2.2488      2.00000
    218      -2.2409      2.00000
    219      -2.2359      2.00000
    220      -2.2220      2.00000
    221      -2.2059      2.00000
    222      -2.1832      2.00000
    223      -2.1780      2.00000
    224      -2.1696      2.00000
    225      -2.1659      2.00000
    226      -2.1408      2.00000
    227      -2.1384      2.00000
    228      -2.1378      2.00000
    229      -2.1255      2.00000
    230      -2.1232      2.00000
    231      -2.1085      2.00000
    232      -2.0994      2.00000
    233      -2.0922      2.00000
    234      -2.0873      2.00000
    235      -2.0828      2.00000
    236      -2.0715      2.00000
    237      -2.0623      2.00000
    238      -2.0125      2.00000
    239      -2.0063      2.00000
    240      -1.9868      2.00000
    241      -1.9716      2.00000
    242      -1.9663      2.00000
    243      -1.9643      2.00000
    244      -1.9513      2.00000
    245      -1.9387      2.00000
    246      -1.9235      2.00000
    247      -1.9207      2.00000
    248      -1.9076      2.00000
    249      -1.8895      2.00000
    250      -1.8829      2.00000
    251      -1.8669      2.00000
    252      -1.8433      2.00000
    253      -1.8217      2.00000
    254      -1.7870      2.00000
    255      -1.7717      2.00000
    256      -1.7624      2.00000
    257      -1.7535      2.00000
    258      -1.7410      2.00000
    259      -1.7333      2.00000
    260      -1.7271      2.00000
    261      -1.7174      2.00000
    262      -1.7062      2.00000
    263      -1.7027      2.00000
    264      -1.6909      2.00000
    265      -1.6813      2.00000
    266      -1.6670      2.00000
    267      -1.6609      2.00000
    268      -1.6534      2.00000
    269      -1.6443      2.00000
    270      -1.6366      2.00000
    271      -1.6305      2.00000
    272      -1.6075      2.00000
    273      -1.5965      2.00000
    274      -1.5848      2.00000
    275      -1.5606      2.00000
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    264      -1.7339      2.00000
    265      -1.7192      2.00000
    266      -1.7095      2.00000
    267      -1.6805      2.00000
    268      -1.6724      2.00000
    269      -1.6671      2.00000
    270      -1.6410      2.00000
    271      -1.6266      2.00000
    272      -1.6194      2.00000
    273      -1.5979      2.00000
    274      -1.5884      2.00000
    275      -1.5619      2.00000
    276      -1.5493      2.00000
    277      -1.5350      2.00000
    278      -1.5331      2.00000
    279      -1.5259      2.00000
    280      -1.5127      2.00000
    281      -1.5098      2.00000
    282      -1.4818      2.00000
    283      -1.4650      2.00000
    284      -1.4531      2.00000
    285      -1.4407      2.00000
    286      -1.4220      2.00000
    287      -1.3930      2.00000
    288      -1.3702      2.00000
    289      -1.3561      2.00000
    290      -1.3469      2.00000
    291      -1.3316      2.00000
    292      -1.3252      2.00000
    293      -1.3150      2.00000
    294      -1.3063      2.00000
    295      -1.3011      2.00000
    296      -1.2904      2.00000
    297      -1.2827      2.00000
    298      -1.2772      2.00000
    299      -1.2522      2.00000
    300      -1.2416      2.00000
    301      -1.2328      2.00000
    302      -1.2272      2.00000
    303      -1.1739      2.00000
    304      -1.1561      2.00000
    305      -1.1497      2.00000
    306      -1.1331      2.00000
    307      -1.1200      2.00000
    308      -1.1057      2.00000
    309      -1.0936      2.00000
    310      -1.0855      2.00000
    311      -1.0659      2.00000
    312      -1.0474      2.00000
    313      -1.0462      2.00000
    314      -1.0271      2.00000
    315      -1.0161      2.00000
    316      -1.0129      2.00000
    317      -1.0040      2.00000
    318      -0.9725      2.00000
    319      -0.9477      2.00000
    320      -0.9313      2.00000
    321      -0.9170      2.00000
    322      -0.9087      2.00000
    323      -0.9060      2.00000
    324      -0.8844      2.00000
    325      -0.8718      2.00000
    326      -0.8505      2.00000
    327      -0.8324      2.00000
    328      -0.8146      2.00000
    329      -0.8119      2.00000
    330      -0.7945      2.00000
    331      -0.7794      2.00000
    332      -0.7471      2.00000
    333      -0.7366      2.00000
    334      -0.7079      2.00000
    335      -0.6937      2.00000
    336      -0.6863      2.00000
    337      -0.6808      2.00000
    338      -0.6658      2.00000
    339      -0.6584      2.00000
    340      -0.6385      2.00000
    341      -0.6151      2.00000
    342      -0.6016      2.00000
    343      -0.5909      2.00000
    344      -0.5706      2.00000
    345      -0.5428      2.00000
    346      -0.5330      2.00000
    347      -0.5165      2.00000
    348      -0.4696      2.00000
    349      -0.4546      2.00000
    350      -0.4460      2.00000
    351      -0.4372      2.00000
    352      -0.4312      2.00000
    353      -0.4163      2.00000
    354      -0.4159      2.00000
    355      -0.4070      2.00000
    356      -0.3997      2.00000
    357      -0.3838      2.00000
    358      -0.3743      2.00000
    359      -0.3640      2.00000
    360      -0.3491      2.00000
    361      -0.3379      2.00000
    362      -0.3286      2.00000
    363      -0.3229      2.00000
    364      -0.3056      2.00000
    365      -0.2789      2.00000
    366      -0.2692      2.00000
    367      -0.2641      2.00000
    368      -0.2453      2.00000
    369      -0.2323      2.00000
    370      -0.2291      2.00000
    371      -0.2111      2.00000
    372      -0.2017      2.00000
    373      -0.2001      2.00000
    374      -0.1858      2.00000
    375      -0.1747      2.00000
    376      -0.1501      2.00000
    377      -0.1239      2.00000
    378      -0.1189      2.00000
    379      -0.1077      2.00000
    380      -0.0841      2.00000
    381      -0.0799      2.00000
    382      -0.0741      2.00000
    383      -0.0586      2.00000
    384      -0.0543      2.00000
    385      -0.0375      2.00000
    386      -0.0011      2.00000
    387       0.0178      2.00000
    388       0.0190      2.00000
    389       0.0282      2.00000
    390       0.0468      2.00000
    391       0.0539      2.00000
    392       0.0583      2.00000
    393       0.0628      2.00000
    394       0.0662      2.00000
    395       0.0829      2.00000
    396       0.0902      2.00000
    397       0.0930      2.00000
    398       0.1280      2.00000
    399       0.1396      2.00000
    400       0.1442      2.00000
    401       0.1851      2.00000
    402       0.2045      2.00000
    403       0.2137      2.00000
    404       0.2273      2.00000
    405       0.2306      2.00000
    406       0.2491      2.00000
    407       0.2637      2.00000
    408       0.2771      2.00000
    409       0.2959      2.00000
    410       0.3060      2.00000
    411       0.3105      2.00000
    412       0.3286      2.00000
    413       0.3361      2.00000
    414       0.3514      2.00000
    415       0.3573      2.00000
    416       0.3700      2.00000
    417       0.3724      2.00000
    418       0.3760      2.00000
    419       0.3833      2.00000
    420       0.4117      2.00000
    421       0.4202      2.00000
    422       0.4224      2.00000
    423       0.4372      2.00000
    424       0.4454      2.00000
    425       0.4497      2.00000
    426       0.4533      2.00000
    427       0.4682      2.00000
    428       0.4743      2.00000
    429       0.4817      2.00000
    430       0.4883      2.00000
    431       0.5108      2.00000
    432       0.5305      2.00000
    433       0.5380      2.00000
    434       0.5547      2.00000
    435       0.5634      2.00000
    436       0.5746      2.00000
    437       0.5818      2.00000
    438       0.5913      2.00000
    439       0.5932      2.00000
    440       0.6084      2.00000
    441       0.6293      2.00000
    442       0.6352      2.00000
    443       0.6453      2.00000
    444       0.6582      2.00000
    445       0.6633      2.00000
    446       0.6778      2.00000
    447       0.6944      2.00000
    448       0.7049      2.00000
    449       0.7091      2.00000
    450       0.7162      2.00000
    451       0.7229      2.00000
    452       0.7287      2.00000
    453       0.7385      2.00000
    454       0.7446      2.00000
    455       0.7484      2.00000
    456       0.7519      2.00000
    457       0.7695      2.00001
    458       0.7942      2.00006
    459       0.7969      2.00007
    460       0.8010      2.00009
    461       0.8152      2.00020
    462       0.8251      2.00035
    463       0.8362      2.00063
    464       0.8501      2.00124
    465       0.8594      2.00192
    466       0.8670      2.00270
    467       0.8758      2.00393
    468       0.8895      2.00681
    469       0.8986      2.00957
    470       0.9034      2.01136
    471       0.9137      2.01608
    472       0.9169      2.01780
    473       0.9291      2.02559
    474       0.9396      2.03376
    475       0.9445      2.03792
    476       0.9511      2.04390
    477       0.9569      2.04927
    478       0.9636      2.05537
    479       0.9762      2.06540
    480       0.9929      2.07081
    481       1.0152      2.04663
    482       1.0309      1.99306
    483       1.0402      1.94207
    484       1.0549      1.82746
    485       1.0631      1.74546
    486       1.0694      1.67294
    487       1.0864      1.44051
    488       1.0988      1.24639
    489       1.1071      1.10810
    490       1.1121      1.02402
    491       1.1247      0.81267
    492       1.1347      0.65105
    493       1.1372      0.61234
    494       1.1405      0.56197
    495       1.1502      0.42366
    496       1.1539      0.37490
    497       1.1608      0.29093
    498       1.1617      0.28004
    499       1.1685      0.20809
    500       1.1794      0.11105
    501       1.1824      0.08842
    502       1.1875      0.05432
    503       1.1910      0.03355
    504       1.2187     -0.05944
    505       1.2362     -0.07091
    506       1.2619     -0.05676
    507       1.2878     -0.03347
    508       1.2981     -0.02547
    509       1.3153     -0.01510
    510       1.3237     -0.01135
    511       1.3336     -0.00794
    512       1.3467     -0.00475
    513       1.3626     -0.00241
    514       1.3725     -0.00154
    515       1.3808     -0.00103
    516       1.3833     -0.00092
    517       1.3964     -0.00047
    518       1.4255     -0.00009
    519       1.4858     -0.00000
    520       1.4956     -0.00000
    521       1.6466     -0.00000
    522       1.6684     -0.00000
    523       1.7394     -0.00000
    524       1.7620     -0.00000
    525       1.8342     -0.00000
    526       1.8824     -0.00000
    527       1.9418     -0.00000
    528       2.0394     -0.00000
    529       2.0509     -0.00000
    530       2.1046     -0.00000
    531       2.2333     -0.00000
    532       2.2480     -0.00000
    533       2.3171     -0.00000
    534       2.3317     -0.00000
    535       2.4785     -0.00000
    536       2.5671     -0.00000
    537       2.6580     -0.00000
    538       2.6909     -0.00000
    539       2.7038     -0.00000
    540       2.7734     -0.00000
    541       2.7915     -0.00000
    542       2.8962     -0.00000
    543       3.3361     -0.00000
    544       3.3976     -0.00000
    545       3.4671     -0.00000
    546       3.4782     -0.00000
    547       3.5492     -0.00000
    548       3.5640     -0.00000
    549       3.6281     -0.00000
    550       3.7935     -0.00000
    551       3.9187      0.00000
    552       3.9239      0.00000
    553       3.9446      0.00000
    554       3.9719      0.00000
    555       4.0708      0.00000
    556       4.0952      0.00000
    557       4.1564      0.00000
    558       4.1712      0.00000
    559       4.2470      0.00000
    560       4.2639      0.00000
    561       4.3968      0.00000
    562       4.4177      0.00000
    563       4.5238      0.00000
    564       4.6121      0.00000
    565       4.6578      0.00000
    566       4.7455      0.00000
    567       4.9568      0.00000
    568       4.9856      0.00000
    569       5.1783      0.00000
    570       5.2269      0.00000
    571       5.3084      0.00000
    572       5.3346      0.00000
    573       5.3586      0.00000
    574       5.3612      0.00000
    575       5.3815      0.00000
    576       5.4040      0.00000
    577       5.4976      0.00000
    578       5.5248      0.00000
    579       5.5916      0.00000
    580       5.7238      0.00000
    581       5.7449      0.00000
    582       5.7824      0.00000
    583       5.7974      0.00000
    584       5.8251      0.00000
    585       5.9475      0.00000
    586       5.9536      0.00000
    587       5.9827      0.00000
    588       6.0270      0.00000
    589       6.0683      0.00000
    590       6.1109      0.00000
    591       6.1501      0.00000
    592       6.2794      0.00000
    593       6.2880      0.00000
    594       6.3019      0.00000
    595       6.3408      0.00000
    596       6.4029      0.00000
    597       6.5291      0.00000
    598       6.5838      0.00000
    599       6.6866      0.00000
    600       6.7155      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -9.893  -0.032   0.005  -0.006  -0.001   0.067   0.004  -0.001
 -0.032  -9.863  -0.002  -0.004   0.004   0.004   0.062   0.000
  0.005  -0.002  -9.827   0.008  -0.002  -0.001   0.000   0.058
 -0.006  -0.004   0.008  -9.874   0.001   0.001   0.000  -0.001
 -0.001   0.004  -0.002   0.001  -9.928   0.000  -0.000   0.000
  0.067   0.004  -0.001   0.001   0.000   0.190  -0.000   0.000
  0.004   0.062   0.000   0.000  -0.000  -0.000   0.191  -0.000
 -0.001   0.000   0.058  -0.001   0.000   0.000  -0.000   0.191
  0.001   0.000  -0.001   0.064   0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.070  -0.000   0.000  -0.000
  0.002   0.002  -0.020   0.007   0.003  -0.000  -0.000   0.002
 -0.000  -0.000   0.001  -0.000  -0.000   0.000   0.000  -0.000
  0.001   0.003   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.000   0.002   0.001  -0.000  -0.000   0.000   0.001
 -0.000   0.000  -0.001   0.003   0.001   0.000  -0.000   0.000
 -0.001  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.001   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.001  -0.000  -0.001   0.000   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.774  -0.099   0.006  -0.011  -0.004   0.001   0.081  -0.002   0.006   0.002  -0.002   0.004   0.004   0.000   0.000   0.000
 -0.099   1.732  -0.000  -0.005   0.002   0.084   0.029  -0.000   0.002  -0.000   0.002   0.005   0.004  -0.001  -0.001   0.004
  0.006  -0.000   1.839   0.051  -0.014  -0.003  -0.000  -0.043  -0.040   0.019   0.047  -0.004  -0.000   0.006  -0.002   0.000
 -0.011  -0.005   0.051   1.699   0.039   0.006   0.002  -0.039   0.075  -0.035  -0.017  -0.004   0.001   0.000  -0.001   0.000
 -0.004   0.002  -0.014   0.039   1.635   0.002  -0.001   0.018  -0.033   0.131  -0.025  -0.008  -0.000  -0.003   0.002   0.000
  0.001   0.084  -0.003   0.006   0.002   0.266   0.012   0.002  -0.004  -0.001   0.003   0.000  -0.010  -0.000  -0.000   0.001
  0.081   0.029  -0.000   0.002  -0.001   0.012   0.208   0.000  -0.002   0.001   0.002  -0.000   0.051   0.001   0.001  -0.003
 -0.002  -0.000  -0.043  -0.039   0.018   0.002   0.000   0.239  -0.007  -0.018  -0.108   0.037   0.000   0.075  -0.010  -0.000
  0.006   0.002  -0.040   0.075  -0.033  -0.004  -0.002  -0.007   0.231   0.011   0.043  -0.011  -0.001  -0.026   0.021   0.000
  0.002  -0.000   0.019  -0.035   0.131  -0.001   0.001  -0.018   0.011   0.262   0.031  -0.012   0.000  -0.016  -0.001  -0.000
 -0.002   0.002   0.047  -0.017  -0.025   0.003   0.002  -0.108   0.043   0.031   1.100  -0.353  -0.000   0.033  -0.007   0.000
  0.004   0.005  -0.004  -0.004  -0.008   0.000  -0.000   0.037  -0.011  -0.012  -0.353   0.158   0.000  -0.043   0.006   0.000
  0.004   0.004  -0.000   0.001  -0.000  -0.010   0.051   0.000  -0.001   0.000  -0.000   0.000   0.182  -0.000   0.000  -0.008
  0.000  -0.001   0.006   0.000  -0.003  -0.000   0.001   0.075  -0.026  -0.016   0.033  -0.043  -0.000   0.143   0.010   0.000
  0.000  -0.001  -0.002  -0.001   0.002  -0.000   0.001  -0.010   0.021  -0.001  -0.007   0.006   0.000   0.010   0.188  -0.000
  0.000   0.004   0.000   0.000   0.000   0.001  -0.003  -0.000   0.000  -0.000   0.000   0.000  -0.008   0.000  -0.000   0.000
  0.000   0.000   0.002   0.001   0.000  -0.000  -0.000  -0.004   0.001   0.001  -0.002   0.002   0.000  -0.006  -0.000   0.000
 -0.000   0.000   0.000   0.005   0.000   0.000  -0.000   0.000  -0.002   0.000   0.001  -0.000   0.000  -0.000  -0.009   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.5818: real time    1.5815
    FORLOC:  cpu time    0.0910: real time    0.0907
    FORNL :  cpu time    5.9701: real time    5.9711
    FORCOR:  cpu time    0.3060: real time    0.3063
    FORHAR:  cpu time    0.1310: real time    0.1310
    MIXING:  cpu time    0.0170: real time    0.0165
    OFIELD:  cpu time    0.0000: real time    0.0000

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     2882.04
      direct lattice vectors                 reciprocal lattice vectors
    13.965442240 -4.210739270  0.000000000     0.071605323  0.000000000  0.000000000
     0.000000000 11.228638050  0.000000000     0.026851996  0.089057996  0.000000000
     0.000000000  0.000000000 18.378837860     0.000000000  0.000000000  0.054410404

  length of vectors
    14.586428698 11.228638050 18.378837860     0.071605323  0.093018043  0.054410404


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.185E+02 0.349E+00 0.169E+04   0.186E+02 -.346E+00 -.170E+04   -.114E-01 0.169E-02 0.682E+00   -.358E-02 -.383E-02 -.238E-02
   0.109E+02 0.200E+01 -.308E+03   -.107E+02 -.200E+01 0.308E+03   -.187E+00 0.129E-01 0.299E+00   -.162E-02 -.826E-02 0.637E-02
   0.656E+01 0.587E+00 0.361E+03   -.667E+01 -.605E+00 -.361E+03   0.380E-01 0.468E-01 -.915E-01   -.656E-03 -.582E-02 0.308E-02
   0.441E+02 -.147E+01 -.168E+04   -.444E+02 0.149E+01 0.168E+04   0.316E+00 -.137E-01 -.144E+01   -.890E-03 -.308E-02 0.362E-02
   0.667E+01 0.568E+01 -.211E+04   -.675E+01 -.567E+01 0.211E+04   0.742E-01 -.783E-02 0.931E+00   0.433E-02 -.887E-02 0.621E-02
   0.874E+01 0.886E+00 0.100E+04   -.881E+01 -.909E+00 -.100E+04   -.408E-01 -.700E-01 0.631E-01   0.473E-02 -.658E-02 -.466E-02
   0.164E+02 0.470E+01 -.928E+03   -.164E+02 -.467E+01 0.928E+03   -.948E-01 -.254E-01 0.227E-01   0.447E-02 -.119E-01 0.559E-02
   0.204E+02 0.484E+00 0.213E+04   -.205E+02 -.493E+00 -.212E+04   0.506E-01 0.548E-01 -.103E+01   0.459E-03 -.940E-03 -.520E-02
   -.250E+02 0.608E-01 0.170E+04   0.252E+02 -.832E-01 -.170E+04   0.291E-01 -.605E-02 0.845E+00   0.148E-02 0.319E-03 -.206E-02
   -.884E+01 0.969E+00 -.311E+03   0.901E+01 -.965E+00 0.311E+03   -.160E+00 -.561E-02 0.259E+00   -.698E-02 0.285E-03 0.666E-02
   -.473E+01 0.727E+01 0.368E+03   0.469E+01 -.729E+01 -.368E+03   0.359E-03 -.138E-01 -.165E+00   -.195E-02 -.197E-02 0.501E-02
   -.897E+01 -.100E+02 -.168E+04   0.881E+01 0.101E+02 0.168E+04   0.163E+00 -.840E-01 -.142E+01   -.574E-02 0.995E-03 0.355E-02
   -.498E+01 0.325E+02 -.206E+04   0.510E+01 -.336E+02 0.206E+04   -.125E+00 0.121E+01 0.937E+00   -.165E-02 -.626E-02 0.165E-02
   0.104E+02 -.129E+00 0.101E+04   -.105E+02 0.137E+00 -.101E+04   -.396E-01 -.592E-01 0.428E-01   -.286E-02 -.377E-02 0.215E-02
   -.198E+01 0.666E+00 -.886E+03   0.211E+01 -.661E+00 0.886E+03   -.131E+00 0.246E-03 0.216E+00   -.777E-03 -.374E-02 0.843E-02
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 -----------------------------------------------------------------------------------------------
   0.757E+01 0.744E+00 0.674E+02   0.689E-12 -.359E-11 0.546E-11   -.754E+01 -.737E+00 -.674E+02   -.139E-01 0.625E-03 0.746E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.79563      0.85618      1.19698         0.121424      0.001318     -0.688685
      4.47844      0.86375      4.78817        -0.000531     -0.000183      0.000536
      2.37243     -0.54740      3.59093        -0.075098      0.023283      0.069915
      3.91022     -0.54961      7.26487        -0.001176     -0.000007      0.000008
      1.40451      2.26180      8.20801        -0.000150     -0.001036     -0.000482
      0.25646      0.85618      2.39395        -0.099910     -0.099193     -0.219400
      1.92756      0.87579      5.92731        -0.000180     -0.000331     -0.000951
      0.67965      2.25976      0.00000        -0.004138      0.045406      0.823121
      7.45078     -0.54740      1.19698         0.185684     -0.028219     -0.823613
      9.13822     -0.54115      4.78567        -0.000654     -0.001212     -0.000016
      7.02758     -1.95098      3.59093        -0.045566     -0.036090      0.002152
      8.61937     -1.93027      7.27920        -0.001168     -0.000444     -0.001264
      6.05630      0.77116      8.20124        -0.005952      0.006759      0.005683
      4.91160     -0.54740      2.39395        -0.098656     -0.054889     -0.241984
      6.60559     -0.53145      5.88926         0.000969      0.001087      0.002875
      5.33480      0.85618      0.00000         0.035522      0.016749      0.839019
     12.10592     -1.95098      1.19698         0.113302     -0.021736     -0.689795
     13.77406     -1.95040      4.79434         0.000195      0.000042      0.001272
     11.68273     -3.35456      3.59093        -0.047712      0.041414      0.048381
     13.24117     -3.34856      7.29255         0.000204     -0.001369      0.001187
     10.72722     -0.53402      8.23256        -0.001245     -0.000482      0.000382
      9.56675     -1.95098      2.39395        -0.145913     -0.099819     -0.222526
     11.24126     -1.93535      5.94161         0.000155     -0.000499     -0.000255
      9.98995     -0.54740      0.00000         0.012746      0.041796      0.860151
      2.79563      3.66334      1.19698         0.139468      0.008518     -0.680426
      4.48553      3.67474      4.78755         0.000850     -0.001110     -0.000392
      2.37243      2.25976      3.59093         0.016400      0.096301     -0.013706
      3.95500      2.27454      7.23094         0.011974      0.006203      0.012657
      1.42201      5.06926      8.21544         0.000213     -0.000519      0.001180
      0.25646      3.66334      2.39395        -0.107546     -0.103452     -0.201277
      1.92707      3.68134      5.93407         0.000663     -0.000801     -0.000398
      0.67965      5.06692      0.00000         0.032224      0.033102      0.860515
      7.45078      2.25976      1.19698         0.149319     -0.075023     -0.740149
      9.11395      2.26617      4.78824         0.002130      0.000640      0.001642
      7.02758      0.85618      3.59093        -0.033160      0.171917     -0.055730
      8.60946      0.85629      7.26080        -0.001057     -0.001043     -0.000131
      6.05244      3.50825      8.40966         0.041105      0.013368      0.221354
      4.91160      2.25976      2.39395        -0.124943     -0.055245     -0.188991
      6.56259      2.31086      5.98820        -0.001223      0.001640     -0.003090
      5.33480      3.66334      0.00000         0.029609      0.013698      0.876329
     12.10592      0.85618      1.19698         0.070760      0.009932     -0.738510
     13.78095      0.86368      4.78941         0.000738     -0.000853      0.001079
     11.68273     -0.54740      3.59093         0.006823      0.055476      0.004524
     13.25463     -0.53330      7.27625         0.000147     -0.000605     -0.000861
     10.70891      2.26235      8.23105        -0.000577     -0.000038      0.000572
      9.56675      0.85618      2.39395        -0.123674     -0.056081     -0.204285
     11.24206      0.87524      5.93639        -0.000329     -0.000020      0.000322
      9.98995      2.25976      0.00000         0.051808      0.026296      0.846758
      2.79563      6.47050      1.19698         0.117845      0.001901     -0.686665
      4.48801      6.46612      4.78809         0.000789      0.001142     -0.000829
      2.37243      5.06692      3.59093         0.022184      0.052361      0.006904
      4.00813      5.07267      7.27188         0.011705     -0.011244      0.009912
      1.40064      7.86932      8.20718         0.001297     -0.000727      0.000971
      0.25646      6.47050      2.39395        -0.098740     -0.070242     -0.208937
      1.92537      6.47612      5.93542         0.001431      0.000136     -0.000332
      0.67965      7.87408      0.00000         0.008545     -0.025826      0.859607
      7.45078      5.06692      1.19698         0.125076      0.018011     -0.692130
      9.08640      5.07038      4.80218         0.001548     -0.001601     -0.000459
      7.02758      3.66334      3.59093        -0.122592      0.178044      0.297675
      8.60210      3.66258      7.26325         0.014676      0.001207     -0.015762
      6.04666      6.61136      8.39578        -0.002296     -0.009008      0.010443
      4.91160      5.06692      2.39395        -0.121321     -0.084211     -0.219678
      6.53327      5.08995      6.10286         0.000536      0.002533     -0.007201
      5.33480      6.47050      0.00000         0.022277      0.047647      0.872734
     12.10592      3.66334      1.19698         0.090849     -0.009453     -0.729153
     13.77139      3.67499      4.79574         0.000450     -0.000975      0.000063
     11.68273      2.25976      3.59093        -0.054078      0.042394      0.015987
     13.24134      2.27119      7.28155         0.000990     -0.000723      0.000707
     10.69001      5.06954      8.23289        -0.000182     -0.000425      0.001137
      9.56675      3.66334      2.39395        -0.124765     -0.057840     -0.153125
     11.22707      3.68239      5.93783         0.001936     -0.000075     -0.002619
      9.98995      5.06692      0.00000         0.046462      0.026584      0.831283
      2.79563      9.27766      1.19698         0.139694     -0.016161     -0.660294
      4.47850      9.28807      4.78598         0.000589     -0.000048     -0.000641
      2.37243      7.87408      3.59093        -0.017965      0.034578      0.084216
      3.95250      7.87257      7.22325        -0.000013      0.000597      0.000598
      1.38425     10.68552      8.20907         0.000300     -0.000679      0.000604
      0.25646      9.27766      2.39395        -0.082326     -0.059716     -0.207517
      1.91601      9.28701      5.93357         0.000866     -0.000503     -0.001006
      0.67965     10.68124      0.00000         0.040798      0.040839      0.853833
      7.45078      7.87408      1.19698         0.139843      0.075468     -0.767797
      9.11444      7.88229      4.78931         0.000414      0.000494      0.000141
      7.02758      6.47050      3.59093        -0.117839     -0.092679      0.339653
      8.60792      6.50450      7.25526         0.000191      0.000313     -0.001355
      6.06449      9.36448      8.20110         0.000595     -0.000599     -0.002384
      4.91160      7.87408      2.39395        -0.095490     -0.122218     -0.232589
      6.56025      7.86547      5.98479         0.000749      0.001075      0.000945
      5.33480      9.27766      0.00000         0.041764      0.037149      0.845824
     12.10592      6.47050      1.19698         0.108739      0.007890     -0.719577
     13.77086      6.47815      4.79861        -0.001273     -0.000890     -0.001350
     11.68273      5.06692      3.59093        -0.121103      0.088968      0.048300
     13.23198      5.07693      7.30480         0.001312      0.000940     -0.000471
     10.71653      7.88726      8.24037         0.000138      0.000032      0.000769
      9.56675      6.47050      2.39395        -0.073364     -0.114973     -0.110846
     11.22471      6.48352      5.94211         0.000234     -0.000065      0.000028
      9.98995      7.87408      0.00000         0.027841      0.059047      0.826712
      6.33758      3.65001     10.18123        -0.053752      0.036966     -0.243950
      6.24806      6.51874     10.17454         0.010565     -0.050084     -0.007078
 -----------------------------------------------------------------------------------
    total drift:                                0.020109      0.007923      0.004781
  FORCES: max atom, RMS     0.252522    0.026037
  Number: max atom                97
  FORCE total and by dimension    0.257755    0.243950


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -555.19912197 eV

  energy  without entropy=     -555.12709748  energy(sigma->0) =     -555.17511381
 
 d Force =-0.1246207E-02[-0.269E-02, 0.195E-03]  d Energy =-0.1177036E-02-0.692E-04
 d Force = 0.1712340E+01[ 0.188E+01, 0.155E+01]  d Ewald  = 0.1713514E+01-0.117E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.2600: real time    0.2715


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:   1/  6
  Displacement:        1/  2
  Total:               1/ 12
  Warning from LATTYP: Monoclinic adjustement (A1->A3, A2->A1, A3->A2)!
  Warning from LATTYP: Got some problem with cell dimensions!
  Tried to take original basis but could not verify dimensions!
  LATTYP: Found a simple monoclinic cell.
 ALAT       =    15.6296026899
 B/A-ratio  =     1.1758992359
 C/A-ratio  =     1.7960530202
 COS(beta)  =    -0.9339475705
  
  Lattice vectors:
  
 A1 = ( -13.9654422400,  -7.0178987800,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000, -18.3788378600)
 A3 = (  27.9308844800,   2.8071595100,   0.0000000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


Analysis of constrained symmetry for selective dynamics:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The constrained configuration has the point symmetry C_1 .
 
 KPOINTS: mesh auto                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      2 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.000000  0.500000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.013426  0.044529  0.000000      1.000000
 
    WAVPRE:  cpu time    0.0670: real time    0.0671
 FEWALD executed in parallel
    FEWALD:  cpu time    0.0040: real time    0.0046
    ORTHCH:  cpu time    4.6153: real time    4.6156
     LOOP+:  cpu time  388.1830: real time  388.4684


----------------------------------------- Iteration    3(   1)  ---------------------------------------


    POTLOK:  cpu time    0.2480: real time    0.2479
    SETDIJ:  cpu time    0.0270: real time    0.0269
     EDDAV:  cpu time   35.4166: real time   35.4198
       DOS:  cpu time    0.0010: real time    0.0009
    CHARGE:  cpu time    1.4238: real time    1.4241
    MIXING:  cpu time    0.0100: real time    0.0097
    --------------------------------------------
      LOOP:  cpu time   37.1284: real time   37.1323

 eigenvalue-minimisations  :  2400
 total energy-change (2. order) : 0.4539108E-01  (-0.5446345E+01)
 number of electron     971.9999911 magnetization 
 augmentation part      302.0604151 magnetization 

  free energy =  -0.555153730889E+03  energy without entropy=  -0.555082021101E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(   2)  ---------------------------------------


    POTLOK:  cpu time    0.2260: real time    0.2257
    SETDIJ:  cpu time    0.0240: real time    0.0240
    EDDIAG:  cpu time    6.2011: real time    6.2023
  RMM-DIIS:  cpu time   12.8281: real time   12.8282
    ORTHCH:  cpu time    2.4446: real time    2.4454
       DOS:  cpu time    0.0020: real time    0.0014
    CHARGE:  cpu time    1.4298: real time    1.4301
    MIXING:  cpu time    0.0110: real time    0.0111
    --------------------------------------------
      LOOP:  cpu time   23.1665: real time   23.1715

 eigenvalue-minimisations  :  2414
 total energy-change (2. order) :-0.7320583E-01  (-0.5152334E-01)
 number of electron     971.9999911 magnetization 
 augmentation part      302.0185985 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1696
  0.1696

  free energy =  -0.555226936718E+03  energy without entropy=  -0.555162405067E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(   3)  ---------------------------------------


    POTLOK:  cpu time    0.2310: real time    0.2306
    SETDIJ:  cpu time    0.0220: real time    0.0226
    EDDIAG:  cpu time    6.2141: real time    6.2142
  RMM-DIIS:  cpu time   16.6105: real time   16.6120
    ORTHCH:  cpu time    2.8126: real time    2.8128
       DOS:  cpu time    0.0020: real time    0.0014
    CHARGE:  cpu time    1.5278: real time    1.5281
    MIXING:  cpu time    0.0110: real time    0.0112
    --------------------------------------------
      LOOP:  cpu time   27.4308: real time   27.4465

 eigenvalue-minimisations  :  2560
 total energy-change (2. order) : 0.2205635E-01  (-0.2348366E-02)
 number of electron     971.9999910 magnetization 
 augmentation part      302.0700394 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2837
  0.4599  0.1074

  free energy =  -0.555204880372E+03  energy without entropy=  -0.555129075712E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(   4)  ---------------------------------------


    POTLOK:  cpu time    0.2410: real time    0.2408
    SETDIJ:  cpu time    0.0280: real time    0.0277
    EDDIAG:  cpu time    6.9439: real time    6.9443
  RMM-DIIS:  cpu time   16.4805: real time   16.4848
    ORTHCH:  cpu time    2.7986: real time    2.7994
       DOS:  cpu time    0.0020: real time    0.0015
    CHARGE:  cpu time    1.5298: real time    1.5296
    MIXING:  cpu time    0.0110: real time    0.0113
    --------------------------------------------
      LOOP:  cpu time   28.0347: real time   28.0530

 eigenvalue-minimisations  :  2583
 total energy-change (2. order) :-0.1323546E-02  (-0.5512165E-03)
 number of electron     971.9999910 magnetization 
 augmentation part      302.0655965 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4632
  1.1801  0.1446  0.0649

  free energy =  -0.555206203918E+03  energy without entropy=  -0.555138541969E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(   5)  ---------------------------------------


    POTLOK:  cpu time    0.2430: real time    0.2433
    SETDIJ:  cpu time    0.0270: real time    0.0270
    EDDIAG:  cpu time    6.9079: real time    6.9086
  RMM-DIIS:  cpu time   12.6691: real time   12.6698
    ORTHCH:  cpu time    2.5036: real time    2.5035
       DOS:  cpu time    0.0010: real time    0.0011
    CHARGE:  cpu time    1.3968: real time    1.3976
    MIXING:  cpu time    0.0060: real time    0.0055
    --------------------------------------------
      LOOP:  cpu time   23.7544: real time   23.7715

 eigenvalue-minimisations  :  2422
 total energy-change (2. order) : 0.3388323E-02  (-0.3403536E-03)
 number of electron     971.9999911 magnetization 
 augmentation part      302.0428602 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4403
  1.3253  0.2484  0.1225  0.0651

  free energy =  -0.555202815595E+03  energy without entropy=  -0.555132860532E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(   6)  ---------------------------------------


    POTLOK:  cpu time    0.2250: real time    0.2248
    SETDIJ:  cpu time    0.0260: real time    0.0260
    EDDIAG:  cpu time    6.3320: real time    6.3330
  RMM-DIIS:  cpu time   13.1320: real time   13.1330
    ORTHCH:  cpu time    2.4886: real time    2.4885
       DOS:  cpu time    0.0010: real time    0.0009
    CHARGE:  cpu time    1.1688: real time    1.1692
    MIXING:  cpu time    0.0130: real time    0.0129
    --------------------------------------------
      LOOP:  cpu time   23.3864: real time   23.4018

 eigenvalue-minimisations  :  2442
 total energy-change (2. order) : 0.2144158E-02  (-0.1520631E-03)
 number of electron     971.9999910 magnetization 
 augmentation part      302.0477256 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4875
  1.5644  0.5740  0.1346  0.0645  0.0998

  free energy =  -0.555200671437E+03  energy without entropy=  -0.555130619430E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(   7)  ---------------------------------------


    POTLOK:  cpu time    0.2320: real time    0.2313
    SETDIJ:  cpu time    0.0250: real time    0.0253
    EDDIAG:  cpu time    6.5850: real time    6.5859
  RMM-DIIS:  cpu time   15.7486: real time   15.7497
    ORTHCH:  cpu time    2.8106: real time    2.8105
       DOS:  cpu time    0.0010: real time    0.0015
    CHARGE:  cpu time    1.5338: real time    1.5336
    MIXING:  cpu time    0.0120: real time    0.0125
    --------------------------------------------
      LOOP:  cpu time   26.9479: real time   26.9635

 eigenvalue-minimisations  :  2419
 total energy-change (2. order) : 0.6269748E-03  (-0.1626845E-03)
 number of electron     971.9999910 magnetization 
 augmentation part      302.0586319 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5623
  1.9981  0.8861  0.2027  0.1327  0.0645  0.0900

  free energy =  -0.555200044462E+03  energy without entropy=  -0.555127374672E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(   8)  ---------------------------------------


    POTLOK:  cpu time    0.2370: real time    0.2372
    SETDIJ:  cpu time    0.0270: real time    0.0276
    EDDIAG:  cpu time    6.9169: real time    6.9167
  RMM-DIIS:  cpu time   15.5676: real time   15.5699
    ORTHCH:  cpu time    2.8136: real time    2.8131
       DOS:  cpu time    0.0010: real time    0.0016
    CHARGE:  cpu time    1.5268: real time    1.5269
    MIXING:  cpu time    0.0140: real time    0.0143
    --------------------------------------------
      LOOP:  cpu time   27.1079: real time   27.1216

 eigenvalue-minimisations  :  2414
 total energy-change (2. order) : 0.5258324E-03  (-0.1199741E-03)
 number of electron     971.9999910 magnetization 
 augmentation part      302.0440830 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5470
  2.1590  0.9576  0.2651  0.1625  0.1312  0.0645  0.0894

  free energy =  -0.555199518629E+03  energy without entropy=  -0.555128762472E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(   9)  ---------------------------------------


    POTLOK:  cpu time    0.2340: real time    0.2345
    SETDIJ:  cpu time    0.0260: real time    0.0253
    EDDIAG:  cpu time    6.8370: real time    6.8380
  RMM-DIIS:  cpu time   12.6981: real time   12.6990
    ORTHCH:  cpu time    2.4586: real time    2.4589
       DOS:  cpu time    0.0010: real time    0.0011
    CHARGE:  cpu time    1.2938: real time    1.2938
    MIXING:  cpu time    0.0150: real time    0.0144
    --------------------------------------------
      LOOP:  cpu time   23.5644: real time   23.5783

 eigenvalue-minimisations  :  2416
 total energy-change (2. order) : 0.5886171E-03  (-0.4623493E-04)
 number of electron     971.9999911 magnetization 
 augmentation part      302.0575911 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5183
  2.2036  0.9691  0.3577  0.1992  0.0645  0.0891  0.1360  0.1272

  free energy =  -0.555198930012E+03  energy without entropy=  -0.555127540319E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(  10)  ---------------------------------------


    POTLOK:  cpu time    0.2140: real time    0.2153
    SETDIJ:  cpu time    0.0260: real time    0.0258
    EDDIAG:  cpu time    6.0381: real time    6.0380
  RMM-DIIS:  cpu time   12.8720: real time   12.8736
    ORTHCH:  cpu time    2.4796: real time    2.4800
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    1.4608: real time    1.4606
    MIXING:  cpu time    0.0170: real time    0.0169
    --------------------------------------------
      LOOP:  cpu time   23.1085: real time   23.1240

 eigenvalue-minimisations  :  2416
 total energy-change (2. order) : 0.2015864E-03  (-0.1645329E-04)
 number of electron     971.9999910 magnetization 
 augmentation part      302.0528558 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5249
  2.2299  0.9364  0.6904  0.2777  0.1806  0.0645  0.0890  0.1328  0.1232

  free energy =  -0.555198728426E+03  energy without entropy=  -0.555127407733E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(  11)  ---------------------------------------


    POTLOK:  cpu time    0.2400: real time    0.2398
    SETDIJ:  cpu time    0.0250: real time    0.0252
    EDDIAG:  cpu time    6.9239: real time    6.9240
  RMM-DIIS:  cpu time   15.4946: real time   15.4958
    ORTHCH:  cpu time    2.7876: real time    2.7882
       DOS:  cpu time    0.0020: real time    0.0013
    CHARGE:  cpu time    1.5288: real time    1.5295
    MIXING:  cpu time    0.0180: real time    0.0182
    --------------------------------------------
      LOOP:  cpu time   27.0199: real time   27.0367

 eigenvalue-minimisations  :  2416
 total energy-change (2. order) : 0.4356916E-05  (-0.5664771E-05)
 number of electron     971.9999910 magnetization 
 augmentation part      302.0540802 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5610
  2.2659  1.1095  1.1095  0.3264  0.2196  0.0645  0.1727  0.0890  0.1315  0.1212

  free energy =  -0.555198724069E+03  energy without entropy=  -0.555127335055E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(  12)  ---------------------------------------


    POTLOK:  cpu time    0.2440: real time    0.2449
    SETDIJ:  cpu time    0.0280: real time    0.0273
    EDDIAG:  cpu time    6.8890: real time    6.8900
  RMM-DIIS:  cpu time   14.0029: real time   14.0039
    ORTHCH:  cpu time    2.3246: real time    2.3242
       DOS:  cpu time    0.0010: real time    0.0011
    CHARGE:  cpu time    1.1958: real time    1.1964
    MIXING:  cpu time    0.0110: real time    0.0107
    --------------------------------------------
      LOOP:  cpu time   24.6972: real time   24.7120

 eigenvalue-minimisations  :  2403
 total energy-change (2. order) :-0.9871699E-05  (-0.2415308E-05)
 number of electron     971.9999910 magnetization 
 augmentation part      302.0537240 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5604
  2.2968  1.4718  1.0633  0.3586  0.2503  0.0645  0.1803  0.0890  0.1352  0.1352
  0.1197

  free energy =  -0.555198733941E+03  energy without entropy=  -0.555127294425E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(  13)  ---------------------------------------


    POTLOK:  cpu time    0.1920: real time    0.1925
    SETDIJ:  cpu time    0.0230: real time    0.0224
    EDDIAG:  cpu time    6.3690: real time    6.3700
  RMM-DIIS:  cpu time   14.4868: real time   14.4877
    ORTHCH:  cpu time    2.6356: real time    2.6357
       DOS:  cpu time    0.0010: real time    0.0012
    CHARGE:  cpu time    1.4768: real time    1.4772
    MIXING:  cpu time    0.0160: real time    0.0160
    --------------------------------------------
      LOOP:  cpu time   25.2002: real time   25.2158

 eigenvalue-minimisations  :  2393
 total energy-change (2. order) : 0.1239356E-04  (-0.1298095E-05)
 number of electron     971.9999910 magnetization 
 augmentation part      302.0539184 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5608
  2.3461  1.7465  1.0439  0.4227  0.2909  0.2057  0.1702  0.0645  0.1324  0.1214
  0.0890  0.0967

  free energy =  -0.555198721547E+03  energy without entropy=  -0.555127501973E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(  14)  ---------------------------------------


    POTLOK:  cpu time    0.2260: real time    0.2263
    SETDIJ:  cpu time    0.0260: real time    0.0257
    EDDIAG:  cpu time    6.5310: real time    6.5315
  RMM-DIIS:  cpu time   14.3898: real time   14.3907
    ORTHCH:  cpu time    2.6346: real time    2.6354
       DOS:  cpu time    0.0020: real time    0.0013
    CHARGE:  cpu time    1.4728: real time    1.4732
    MIXING:  cpu time    0.0180: real time    0.0176
    --------------------------------------------
      LOOP:  cpu time   25.3022: real time   25.3158

 eigenvalue-minimisations  :  2392
 total energy-change (2. order) : 0.9283453E-05  (-0.1030349E-05)
 number of electron     971.9999910 magnetization 
 augmentation part      302.0540915 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5631
  2.4138  1.8834  1.0365  0.5579  0.3349  0.2486  0.0645  0.1879  0.1608  0.1318
  0.1211  0.0890  0.0904

  free energy =  -0.555198712264E+03  energy without entropy=  -0.555127369325E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(  15)  ---------------------------------------


    POTLOK:  cpu time    0.2320: real time    0.2315
    SETDIJ:  cpu time    0.0250: real time    0.0246
    EDDIAG:  cpu time    6.5890: real time    6.6088
  RMM-DIIS:  cpu time   12.0472: real time   12.0482
    ORTHCH:  cpu time    2.6426: real time    2.6429
       DOS:  cpu time    0.0020: real time    0.0018
    --------------------------------------------
      LOOP:  cpu time   21.5387: real time   21.5706

 eigenvalue-minimisations  :  1902
 total energy-change (2. order) : 0.4888279E-06  (-0.4926350E-06)
 number of electron     971.9999910 magnetization 
 augmentation part      302.0540915 magnetization 

  free energy =  -0.555198711775E+03  energy without entropy=  -0.555127361989E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215
  (the norm of the test charge is              1.0000)
       1 -55.3371       2 -55.5252       3 -55.6166       4 -55.3364       5 -55.0049
       6 -55.6121       7 -55.7063       8 -54.7814       9 -55.2992      10 -55.5457
      11 -55.5903      12 -55.3454      13 -55.1292      14 -55.6136      15 -55.7296
      16 -54.7670      17 -55.3625      18 -55.5121      19 -55.6089      20 -55.3711
      21 -55.0135      22 -55.6382      23 -55.6971      24 -54.7942      25 -55.3505
      26 -55.5319      27 -55.6072      28 -55.3917      29 -54.9599      30 -55.6232
      31 -55.7032      32 -54.7765      33 -55.3312      34 -55.5098      35 -55.5648
      36 -55.3597      37 -56.5383      38 -55.6240      39 -55.6719      40 -54.7955
      41 -55.3512      42 -55.5220      43 -55.6280      44 -55.3601      45 -55.0154
      46 -55.6396      47 -55.7084      48 -54.7954      49 -55.3607      50 -55.5225
      51 -55.6328      52 -55.2890      53 -55.0080      54 -55.6230      55 -55.7052
      56 -54.7806      57 -55.3426      58 -55.4905      59 -55.5438      60 -55.3464
      61 -56.5246      62 -55.6524      63 -55.6436      64 -54.7925      65 -55.3446
      66 -55.5185      67 -55.6078      68 -55.3489      69 -55.0061      70 -55.6188
      71 -55.7054      72 -54.7825      73 -55.3381      74 -55.5382      75 -55.6226
      76 -55.4055      77 -55.0420      78 -55.6065      79 -55.7147      80 -54.7787
      81 -55.3300      82 -55.5087      83 -55.5497      84 -55.3512      85 -55.1068
      86 -55.6267      87 -55.6923      88 -54.7676      89 -55.3494      90 -55.5089
      91 -55.5947      92 -55.3319      93 -54.9919      94 -55.6191      95 -55.7054
      96 -54.7839      97 -74.7205      98 -74.7028
 
 
 
 E-fermi :   1.1147     XC(G=0):  -8.0050     alpha+bet : -6.7114


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -16.9505      2.00000
      2     -16.7985      2.00000
      3      -8.1795      2.00000
      4      -7.2422      2.00000
      5      -7.2240      2.00000
      6      -6.8998      2.00000
      7      -6.6668      2.00000
      8      -6.6583      2.00000
      9      -6.4687      2.00000
     10      -6.4603      2.00000
     11      -6.2272      2.00000
     12      -6.2070      2.00000
     13      -5.7171      2.00000
     14      -5.6918      2.00000
     15      -5.5948      2.00000
     16      -5.5739      2.00000
     17      -5.5618      2.00000
     18      -5.5482      2.00000
     19      -5.5074      2.00000
     20      -5.4862      2.00000
     21      -5.4698      2.00000
     22      -5.4636      2.00000
     23      -5.4516      2.00000
     24      -5.4399      2.00000
     25      -5.3799      2.00000
     26      -5.3258      2.00000
     27      -5.3022      2.00000
     28      -5.2372      2.00000
     29      -5.2293      2.00000
     30      -5.2083      2.00000
     31      -5.1206      2.00000
     32      -5.1041      2.00000
     33      -5.0803      2.00000
     34      -5.0740      2.00000
     35      -4.9821      2.00000
     36      -4.9537      2.00000
     37      -4.9256      2.00000
     38      -4.8956      2.00000
     39      -4.8754      2.00000
     40      -4.8532      2.00000
     41      -4.8456      2.00000
     42      -4.8186      2.00000
     43      -4.8067      2.00000
     44      -4.7737      2.00000
     45      -4.7677      2.00000
     46      -4.7245      2.00000
     47      -4.7029      2.00000
     48      -4.6881      2.00000
     49      -4.6791      2.00000
     50      -4.6726      2.00000
     51      -4.6633      2.00000
     52      -4.6445      2.00000
     53      -4.6367      2.00000
     54      -4.6313      2.00000
     55      -4.6193      2.00000
     56      -4.5980      2.00000
     57      -4.5894      2.00000
     58      -4.5792      2.00000
     59      -4.5558      2.00000
     60      -4.5428      2.00000
     61      -4.5272      2.00000
     62      -4.5135      2.00000
     63      -4.5119      2.00000
     64      -4.4942      2.00000
     65      -4.4905      2.00000
     66      -4.4721      2.00000
     67      -4.4707      2.00000
     68      -4.4500      2.00000
     69      -4.4452      2.00000
     70      -4.4200      2.00000
     71      -4.4120      2.00000
     72      -4.3911      2.00000
     73      -4.3803      2.00000
     74      -4.3551      2.00000
     75      -4.3421      2.00000
     76      -4.3354      2.00000
     77      -4.3093      2.00000
     78      -4.2963      2.00000
     79      -4.2822      2.00000
     80      -4.2330      2.00000
     81      -4.2198      2.00000
     82      -4.1897      2.00000
     83      -4.1850      2.00000
     84      -4.1772      2.00000
     85      -4.0866      2.00000
     86      -4.0688      2.00000
     87      -4.0625      2.00000
     88      -4.0562      2.00000
     89      -4.0374      2.00000
     90      -4.0250      2.00000
     91      -4.0190      2.00000
     92      -4.0157      2.00000
     93      -3.9945      2.00000
     94      -3.9902      2.00000
     95      -3.9657      2.00000
     96      -3.9514      2.00000
     97      -3.9489      2.00000
     98      -3.9377      2.00000
     99      -3.9340      2.00000
    100      -3.8957      2.00000
    101      -3.8621      2.00000
    102      -3.8457      2.00000
    103      -3.8175      2.00000
    104      -3.8013      2.00000
    105      -3.7968      2.00000
    106      -3.7594      2.00000
    107      -3.7300      2.00000
    108      -3.6900      2.00000
    109      -3.6808      2.00000
    110      -3.6689      2.00000
    111      -3.6507      2.00000
    112      -3.6365      2.00000
    113      -3.6140      2.00000
    114      -3.5989      2.00000
    115      -3.5903      2.00000
    116      -3.5855      2.00000
    117      -3.5578      2.00000
    118      -3.5274      2.00000
    119      -3.4954      2.00000
    120      -3.4921      2.00000
    121      -3.4837      2.00000
    122      -3.4746      2.00000
    123      -3.4477      2.00000
    124      -3.4406      2.00000
    125      -3.4324      2.00000
    126      -3.4318      2.00000
    127      -3.3791      2.00000
    128      -3.3615      2.00000
    129      -3.3353      2.00000
    130      -3.3034      2.00000
    131      -3.2889      2.00000
    132      -3.2778      2.00000
    133      -3.2610      2.00000
    134      -3.2490      2.00000
    135      -3.2328      2.00000
    136      -3.2187      2.00000
    137      -3.1884      2.00000
    138      -3.1797      2.00000
    139      -3.1666      2.00000
    140      -3.1517      2.00000
    141      -3.1358      2.00000
    142      -3.1312      2.00000
    143      -3.1234      2.00000
    144      -3.1166      2.00000
    145      -3.1140      2.00000
    146      -3.1040      2.00000
    147      -3.0976      2.00000
    148      -3.0685      2.00000
    149      -3.0608      2.00000
    150      -3.0502      2.00000
    151      -3.0464      2.00000
    152      -3.0349      2.00000
    153      -3.0095      2.00000
    154      -2.9762      2.00000
    155      -2.9644      2.00000
    156      -2.9620      2.00000
    157      -2.9605      2.00000
    158      -2.9443      2.00000
    159      -2.9135      2.00000
    160      -2.9070      2.00000
    161      -2.8756      2.00000
    162      -2.8671      2.00000
    163      -2.8436      2.00000
    164      -2.8292      2.00000
    165      -2.8107      2.00000
    166      -2.7987      2.00000
    167      -2.7939      2.00000
    168      -2.7876      2.00000
    169      -2.7699      2.00000
    170      -2.7500      2.00000
    171      -2.7360      2.00000
    172      -2.7271      2.00000
    173      -2.7222      2.00000
    174      -2.7100      2.00000
    175      -2.7001      2.00000
    176      -2.6915      2.00000
    177      -2.6874      2.00000
    178      -2.6572      2.00000
    179      -2.6483      2.00000
    180      -2.6405      2.00000
    181      -2.6354      2.00000
    182      -2.6244      2.00000
    183      -2.6167      2.00000
    184      -2.6145      2.00000
    185      -2.6051      2.00000
    186      -2.5883      2.00000
    187      -2.5793      2.00000
    188      -2.5731      2.00000
    189      -2.5580      2.00000
    190      -2.5516      2.00000
    191      -2.5303      2.00000
    192      -2.5148      2.00000
    193      -2.5044      2.00000
    194      -2.4864      2.00000
    195      -2.4566      2.00000
    196      -2.4449      2.00000
    197      -2.4390      2.00000
    198      -2.4311      2.00000
    199      -2.4206      2.00000
    200      -2.4100      2.00000
    201      -2.3907      2.00000
    202      -2.3798      2.00000
    203      -2.3605      2.00000
    204      -2.3515      2.00000
    205      -2.3472      2.00000
    206      -2.3459      2.00000
    207      -2.3386      2.00000
    208      -2.3340      2.00000
    209      -2.3274      2.00000
    210      -2.3187      2.00000
    211      -2.3083      2.00000
    212      -2.2944      2.00000
    213      -2.2853      2.00000
    214      -2.2763      2.00000
    215      -2.2627      2.00000
    216      -2.2584      2.00000
    217      -2.2480      2.00000
    218      -2.2397      2.00000
    219      -2.2354      2.00000
    220      -2.2234      2.00000
    221      -2.2053      2.00000
    222      -2.1826      2.00000
    223      -2.1783      2.00000
    224      -2.1686      2.00000
    225      -2.1650      2.00000
    226      -2.1396      2.00000
    227      -2.1376      2.00000
    228      -2.1368      2.00000
    229      -2.1246      2.00000
    230      -2.1221      2.00000
    231      -2.1074      2.00000
    232      -2.0975      2.00000
    233      -2.0915      2.00000
    234      -2.0862      2.00000
    235      -2.0813      2.00000
    236      -2.0704      2.00000
    237      -2.0612      2.00000
    238      -2.0120      2.00000
    239      -2.0060      2.00000
    240      -1.9861      2.00000
    241      -1.9698      2.00000
    242      -1.9656      2.00000
    243      -1.9631      2.00000
    244      -1.9527      2.00000
    245      -1.9391      2.00000
    246      -1.9226      2.00000
    247      -1.9196      2.00000
    248      -1.9068      2.00000
    249      -1.8876      2.00000
    250      -1.8824      2.00000
    251      -1.8663      2.00000
    252      -1.8438      2.00000
    253      -1.8232      2.00000
    254      -1.7885      2.00000
    255      -1.7741      2.00000
    256      -1.7616      2.00000
    257      -1.7526      2.00000
    258      -1.7402      2.00000
    259      -1.7323      2.00000
    260      -1.7272      2.00000
    261      -1.7171      2.00000
    262      -1.7054      2.00000
    263      -1.7016      2.00000
    264      -1.6906      2.00000
    265      -1.6803      2.00000
    266      -1.6657      2.00000
    267      -1.6601      2.00000
    268      -1.6524      2.00000
    269      -1.6430      2.00000
    270      -1.6356      2.00000
    271      -1.6298      2.00000
    272      -1.6066      2.00000
    273      -1.5956      2.00000
    274      -1.5838      2.00000
    275      -1.5596      2.00000
    276      -1.5484      2.00000
    277      -1.5375      2.00000
    278      -1.4889      2.00000
    279      -1.4716      2.00000
    280      -1.4609      2.00000
    281      -1.4451      2.00000
    282      -1.4083      2.00000
    283      -1.3992      2.00000
    284      -1.3914      2.00000
    285      -1.3873      2.00000
    286      -1.3834      2.00000
    287      -1.3547      2.00000
    288      -1.3484      2.00000
    289      -1.3316      2.00000
    290      -1.3274      2.00000
    291      -1.3260      2.00000
    292      -1.3009      2.00000
    293      -1.2483      2.00000
    294      -1.2280      2.00000
    295      -1.2175      2.00000
    296      -1.2147      2.00000
    297      -1.2048      2.00000
    298      -1.2031      2.00000
    299      -1.1902      2.00000
    300      -1.1814      2.00000
    301      -1.1737      2.00000
    302      -1.1692      2.00000
    303      -1.1599      2.00000
    304      -1.1019      2.00000
    305      -1.1014      2.00000
    306      -1.0927      2.00000
    307      -1.0880      2.00000
    308      -1.0805      2.00000
    309      -1.0746      2.00000
    310      -1.0676      2.00000
    311      -1.0447      2.00000
    312      -1.0393      2.00000
    313      -1.0243      2.00000
    314      -1.0228      2.00000
    315      -1.0015      2.00000
    316      -0.9941      2.00000
    317      -0.9864      2.00000
    318      -0.9588      2.00000
    319      -0.9451      2.00000
    320      -0.9423      2.00000
    321      -0.9357      2.00000
    322      -0.9280      2.00000
    323      -0.9140      2.00000
    324      -0.9106      2.00000
    325      -0.9069      2.00000
    326      -0.9055      2.00000
    327      -0.8934      2.00000
    328      -0.8830      2.00000
    329      -0.8775      2.00000
    330      -0.8742      2.00000
    331      -0.8679      2.00000
    332      -0.8655      2.00000
    333      -0.8543      2.00000
    334      -0.8370      2.00000
    335      -0.8273      2.00000
    336      -0.8258      2.00000
    337      -0.8145      2.00000
    338      -0.7955      2.00000
    339      -0.7861      2.00000
    340      -0.7847      2.00000
    341      -0.7798      2.00000
    342      -0.7422      2.00000
    343      -0.7020      2.00000
    344      -0.6922      2.00000
    345      -0.6746      2.00000
    346      -0.6479      2.00000
    347      -0.6338      2.00000
    348      -0.6234      2.00000
    349      -0.6185      2.00000
    350      -0.5835      2.00000
    351      -0.5623      2.00000
    352      -0.5522      2.00000
    353      -0.5390      2.00000
    354      -0.5244      2.00000
    355      -0.5080      2.00000
    356      -0.5048      2.00000
    357      -0.4996      2.00000
    358      -0.4863      2.00000
    359      -0.4807      2.00000
    360      -0.4746      2.00000
    361      -0.4625      2.00000
    362      -0.4492      2.00000
    363      -0.4320      2.00000
    364      -0.4187      2.00000
    365      -0.4173      2.00000
    366      -0.3944      2.00000
    367      -0.3826      2.00000
    368      -0.3601      2.00000
    369      -0.3321      2.00000
    370      -0.3281      2.00000
    371      -0.3012      2.00000
    372      -0.2948      2.00000
    373      -0.2868      2.00000
    374      -0.2774      2.00000
    375      -0.2683      2.00000
    376      -0.2488      2.00000
    377      -0.2378      2.00000
    378      -0.2219      2.00000
    379      -0.2164      2.00000
    380      -0.2130      2.00000
    381      -0.2022      2.00000
    382      -0.2006      2.00000
    383      -0.1820      2.00000
    384      -0.1549      2.00000
    385      -0.1327      2.00000
    386      -0.1131      2.00000
    387      -0.1087      2.00000
    388      -0.0770      2.00000
    389      -0.0599      2.00000
    390      -0.0549      2.00000
    391      -0.0394      2.00000
    392      -0.0302      2.00000
    393       0.0045      2.00000
    394       0.0280      2.00000
    395       0.0302      2.00000
    396       0.0367      2.00000
    397       0.0622      2.00000
    398       0.0684      2.00000
    399       0.0799      2.00000
    400       0.1014      2.00000
    401       0.1134      2.00000
    402       0.1306      2.00000
    403       0.1370      2.00000
    404       0.1433      2.00000
    405       0.1493      2.00000
    406       0.1697      2.00000
    407       0.1717      2.00000
    408       0.1871      2.00000
    409       0.1883      2.00000
    410       0.2045      2.00000
    411       0.2205      2.00000
    412       0.2298      2.00000
    413       0.2426      2.00000
    414       0.2615      2.00000
    415       0.2779      2.00000
    416       0.2830      2.00000
    417       0.2906      2.00000
    418       0.3080      2.00000
    419       0.3351      2.00000
    420       0.3417      2.00000
    421       0.3578      2.00000
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    424       0.3713      2.00000
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    426       0.3922      2.00000
    427       0.4324      2.00000
    428       0.4357      2.00000
    429       0.4548      2.00000
    430       0.4680      2.00000
    431       0.4805      2.00000
    432       0.4897      2.00000
    433       0.5102      2.00000
    434       0.5253      2.00000
    435       0.5301      2.00000
    436       0.5459      2.00000
    437       0.5486      2.00000
    438       0.5785      2.00000
    439       0.5879      2.00000
    440       0.6222      2.00000
    441       0.6250      2.00000
    442       0.6346      2.00000
    443       0.6434      2.00000
    444       0.6659      2.00000
    445       0.6725      2.00000
    446       0.7053      2.00000
    447       0.7173      2.00000
    448       0.7253      2.00000
    449       0.7291      2.00000
    450       0.7680      2.00001
    451       0.7768      2.00002
    452       0.7881      2.00004
    453       0.7973      2.00007
    454       0.8131      2.00017
    455       0.8220      2.00028
    456       0.8275      2.00037
    457       0.8455      2.00094
    458       0.8662      2.00248
    459       0.8720      2.00319
    460       0.8883      2.00622
    461       0.9007      2.00990
    462       0.9161      2.01671
    463       0.9322      2.02700
    464       0.9439      2.03641
    465       0.9565      2.04778
    466       0.9571      2.04835
    467       0.9663      2.05676
    468       0.9904      2.07082
    469       0.9993      2.06921
    470       1.0035      2.06638
    471       1.0073      2.06244
    472       1.0138      2.05200
    473       1.0273      2.01333
    474       1.0341      1.98311
    475       1.0473      1.90094
    476       1.0545      1.84193
    477       1.0644      1.74322
    478       1.0747      1.62028
    479       1.0809      1.53701
    480       1.0973      1.28932
    481       1.1032      1.19248
    482       1.1158      0.98102
    483       1.1233      0.85444
    484       1.1318      0.71464
    485       1.1468      0.48593
    486       1.1559      0.36446
    487       1.1627      0.28192
    488       1.1778      0.13300
    489       1.1837      0.08759
    490       1.1860      0.07120
    491       1.1890      0.05191
    492       1.1964      0.01138
    493       1.1974      0.00689
    494       1.1984      0.00221
    495       1.2047     -0.02272
    496       1.2189     -0.05789
    497       1.2262     -0.06665
    498       1.2413     -0.07042
    499       1.2464     -0.06861
    500       1.2583     -0.06078
    501       1.2590     -0.06022
    502       1.3020     -0.02358
    503       1.3197     -0.01358
    504       1.3267     -0.01063
    505       1.3493     -0.00449
    506       1.3651     -0.00227
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    493       1.1387      0.60654
    494       1.1415      0.56366
    495       1.1513      0.42378
    496       1.1551      0.37366
    497       1.1619      0.29147
    498       1.1629      0.28027
    499       1.1695      0.20936
    500       1.1807      0.10983
    501       1.1836      0.08832
    502       1.1883      0.05652
    503       1.1921      0.03351
    504       1.2182     -0.05680
    505       1.2377     -0.07091
    506       1.2632     -0.05665
    507       1.2869     -0.03517
    508       1.2970     -0.02710
    509       1.3173     -0.01468
    510       1.3249     -0.01134
    511       1.3342     -0.00809
    512       1.3473     -0.00486
    513       1.3622     -0.00259
    514       1.3730     -0.00158
    515       1.3821     -0.00103
    516       1.3843     -0.00092
    517       1.3978     -0.00047
    518       1.4254     -0.00010
    519       1.4917     -0.00000
    520       1.4974     -0.00000
    521       1.6497     -0.00000
    522       1.6685     -0.00000
    523       1.7403     -0.00000
    524       1.7630     -0.00000
    525       1.8355     -0.00000
    526       1.8830     -0.00000
    527       1.9426     -0.00000
    528       2.0402     -0.00000
    529       2.0519     -0.00000
    530       2.1063     -0.00000
    531       2.2416     -0.00000
    532       2.2486     -0.00000
    533       2.3187     -0.00000
    534       2.3320     -0.00000
    535       2.4808     -0.00000
    536       2.5710     -0.00000
    537       2.6579     -0.00000
    538       2.6913     -0.00000
    539       2.7060     -0.00000
    540       2.7727     -0.00000
    541       2.7940     -0.00000
    542       2.8998     -0.00000
    543       3.3378     -0.00000
    544       3.4003     -0.00000
    545       3.4678     -0.00000
    546       3.4801     -0.00000
    547       3.5496     -0.00000
    548       3.5643     -0.00000
    549       3.6299     -0.00000
    550       3.7952     -0.00000
    551       3.9188      0.00000
    552       3.9246      0.00000
    553       3.9457      0.00000
    554       3.9726      0.00000
    555       4.0723      0.00000
    556       4.1005      0.00000
    557       4.1574      0.00000
    558       4.1764      0.00000
    559       4.2472      0.00000
    560       4.2648      0.00000
    561       4.3983      0.00000
    562       4.4194      0.00000
    563       4.5248      0.00000
    564       4.6125      0.00000
    565       4.6587      0.00000
    566       4.7529      0.00000
    567       4.9579      0.00000
    568       4.9847      0.00000
    569       5.1794      0.00000
    570       5.2281      0.00000
    571       5.3092      0.00000
    572       5.3355      0.00000
    573       5.3604      0.00000
    574       5.3612      0.00000
    575       5.3829      0.00000
    576       5.4056      0.00000
    577       5.4987      0.00000
    578       5.5260      0.00000
    579       5.5922      0.00000
    580       5.7247      0.00000
    581       5.7460      0.00000
    582       5.7833      0.00000
    583       5.7983      0.00000
    584       5.8268      0.00000
    585       5.9500      0.00000
    586       5.9553      0.00000
    587       5.9834      0.00000
    588       6.0288      0.00000
    589       6.0690      0.00000
    590       6.1122      0.00000
    591       6.1510      0.00000
    592       6.2808      0.00000
    593       6.2891      0.00000
    594       6.3038      0.00000
    595       6.3423      0.00000
    596       6.4038      0.00000
    597       6.5322      0.00000
    598       6.5845      0.00000
    599       6.6911      0.00000
    600       6.7140      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -9.893  -0.032   0.005  -0.006  -0.001   0.067   0.004  -0.001
 -0.032  -9.862  -0.002  -0.004   0.004   0.004   0.062   0.000
  0.005  -0.002  -9.827   0.008  -0.002  -0.001   0.000   0.058
 -0.006  -0.004   0.008  -9.874   0.001   0.001   0.000  -0.001
 -0.001   0.004  -0.002   0.001  -9.928   0.000  -0.000   0.000
  0.067   0.004  -0.001   0.001   0.000   0.190  -0.000   0.000
  0.004   0.062   0.000   0.000  -0.000  -0.000   0.191  -0.000
 -0.001   0.000   0.058  -0.001   0.000   0.000  -0.000   0.191
  0.001   0.000  -0.001   0.064   0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.070  -0.000   0.000  -0.000
  0.002   0.002  -0.020   0.007   0.003  -0.000  -0.000   0.002
 -0.000  -0.000   0.001  -0.000  -0.000   0.000   0.000  -0.000
  0.001   0.003   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000   0.002   0.001  -0.000  -0.000   0.000   0.001
 -0.000   0.000  -0.001   0.003   0.001   0.000  -0.000   0.000
 -0.001  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.001   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.001  -0.000  -0.001  -0.000   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.774  -0.099   0.006  -0.011  -0.004   0.001   0.081  -0.002   0.006   0.002  -0.002   0.004   0.004   0.000   0.000   0.000
 -0.099   1.732  -0.000  -0.005   0.002   0.084   0.029  -0.000   0.002  -0.000   0.002   0.005   0.004  -0.001  -0.001   0.004
  0.006  -0.000   1.839   0.050  -0.014  -0.003  -0.000  -0.043  -0.040   0.019   0.047  -0.004  -0.000   0.006  -0.002   0.000
 -0.011  -0.005   0.050   1.699   0.040   0.006   0.002  -0.039   0.075  -0.035  -0.017  -0.004   0.001   0.000  -0.001   0.000
 -0.004   0.002  -0.014   0.040   1.635   0.002  -0.001   0.018  -0.033   0.131  -0.025  -0.008  -0.000  -0.003   0.002   0.000
  0.001   0.084  -0.003   0.006   0.002   0.266   0.012   0.002  -0.004  -0.001   0.004   0.000  -0.010  -0.000  -0.000   0.001
  0.081   0.029  -0.000   0.002  -0.001   0.012   0.208   0.000  -0.002   0.001   0.002  -0.000   0.051   0.001   0.001  -0.003
 -0.002  -0.000  -0.043  -0.039   0.018   0.002   0.000   0.239  -0.007  -0.018  -0.108   0.037   0.000   0.075  -0.010  -0.000
  0.006   0.002  -0.040   0.075  -0.033  -0.004  -0.002  -0.007   0.231   0.011   0.043  -0.011  -0.001  -0.026   0.021   0.000
  0.002  -0.000   0.019  -0.035   0.131  -0.001   0.001  -0.018   0.011   0.261   0.031  -0.012   0.000  -0.016  -0.001  -0.000
 -0.002   0.002   0.047  -0.017  -0.025   0.004   0.002  -0.108   0.043   0.031   1.100  -0.353   0.000   0.033  -0.007   0.000
  0.004   0.005  -0.004  -0.004  -0.008   0.000  -0.000   0.037  -0.011  -0.012  -0.353   0.158   0.000  -0.043   0.006   0.000
  0.004   0.004  -0.000   0.001  -0.000  -0.010   0.051   0.000  -0.001   0.000   0.000   0.000   0.182  -0.000   0.000  -0.008
  0.000  -0.001   0.006   0.000  -0.003  -0.000   0.001   0.075  -0.026  -0.016   0.033  -0.043  -0.000   0.143   0.010   0.000
  0.000  -0.001  -0.002  -0.001   0.002  -0.000   0.001  -0.010   0.021  -0.001  -0.007   0.006   0.000   0.010   0.188  -0.000
  0.000   0.004   0.000   0.000   0.000   0.001  -0.003  -0.000   0.000  -0.000   0.000   0.000  -0.008   0.000  -0.000   0.000
  0.000   0.000   0.002   0.001   0.000  -0.000  -0.000  -0.004   0.001   0.001  -0.002   0.002   0.000  -0.006  -0.000   0.000
 -0.000   0.000   0.000   0.005   0.000   0.000  -0.000   0.000  -0.002   0.000   0.001  -0.000   0.000  -0.000  -0.009   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.4748: real time    1.4752
    FORLOC:  cpu time    0.0850: real time    0.0846
    FORNL :  cpu time    5.5622: real time    5.5627
    FORCOR:  cpu time    0.2940: real time    0.2947
    FORHAR:  cpu time    0.1250: real time    0.1248
    MIXING:  cpu time    0.0140: real time    0.0141
    OFIELD:  cpu time    0.0000: real time    0.0000

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     2882.04
      direct lattice vectors                 reciprocal lattice vectors
    13.965442240 -4.210739270  0.000000000     0.071605323  0.000000000  0.000000000
     0.000000000 11.228638050  0.000000000     0.026851996  0.089057996  0.000000000
     0.000000000  0.000000000 18.378837860     0.000000000  0.000000000  0.054410404

  length of vectors
    14.586428698 11.228638050 18.378837860     0.071605323  0.093018043  0.054410404


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.185E+02 0.355E+00 0.169E+04   0.186E+02 -.364E+00 -.170E+04   -.101E-01 0.156E-02 0.681E+00   0.123E-01 0.911E-02 0.794E-02
   0.107E+02 0.206E+01 -.308E+03   -.105E+02 -.210E+01 0.307E+03   -.189E+00 0.121E-01 0.301E+00   0.103E-02 0.313E-01 -.151E-01
   0.660E+01 0.593E+00 0.361E+03   -.672E+01 -.641E+00 -.361E+03   0.384E-01 0.447E-01 -.908E-01   -.475E-03 0.259E-01 -.705E-02
   0.439E+02 -.116E+01 -.168E+04   -.442E+02 0.116E+01 0.168E+04   0.317E+00 -.158E-01 -.144E+01   0.160E-02 0.111E-01 -.343E-02
   0.765E+01 0.598E+01 -.211E+04   -.771E+01 -.599E+01 0.211E+04   0.740E-01 -.779E-02 0.934E+00   -.987E-02 0.249E-01 -.175E-01
   0.886E+01 0.881E+00 0.100E+04   -.891E+01 -.931E+00 -.100E+04   -.397E-01 -.707E-01 0.622E-01   -.119E-01 0.222E-01 0.169E-01
   0.167E+02 0.483E+01 -.927E+03   -.166E+02 -.485E+01 0.927E+03   -.963E-01 -.303E-01 0.229E-01   -.136E-01 0.438E-01 -.141E-01
   0.205E+02 0.495E+00 0.213E+04   -.206E+02 -.504E+00 -.212E+04   0.525E-01 0.551E-01 -.103E+01   -.725E-02 -.292E-03 0.128E-01
   -.251E+02 0.540E-01 0.170E+04   0.252E+02 -.779E-01 -.170E+04   0.319E-01 -.423E-02 0.845E+00   0.318E-03 -.204E-02 -.310E-02
   -.890E+01 0.896E+00 -.311E+03   0.904E+01 -.895E+00 0.311E+03   -.159E+00 -.557E-02 0.261E+00   0.181E-01 0.607E-02 -.148E-01
   -.488E+01 0.726E+01 0.368E+03   0.482E+01 -.729E+01 -.368E+03   0.333E-02 -.136E-01 -.170E+00   0.885E-02 0.404E-02 -.157E-01
   -.914E+01 -.101E+02 -.168E+04   0.896E+01 0.101E+02 0.168E+04   0.166E+00 -.843E-01 -.142E+01   0.102E-01 -.364E-03 -.480E-02
   -.690E+01 0.327E+02 -.206E+04   0.703E+01 -.340E+02 0.206E+04   -.129E+00 0.121E+01 0.928E+00   0.100E-01 0.156E-01 -.344E-02
   0.103E+02 -.132E+00 0.101E+04   -.104E+02 0.126E+00 -.101E+04   -.414E-01 -.574E-01 0.426E-01   0.121E-01 0.111E-01 -.141E-01
   -.237E+01 0.623E+00 -.886E+03   0.250E+01 -.633E+00 0.886E+03   -.134E+00 -.366E-02 0.219E+00   0.919E-02 0.121E-01 -.159E-01
   0.196E+02 0.690E+00 0.212E+04   -.196E+02 -.682E+00 -.212E+04   0.565E-01 0.140E-01 -.103E+01   0.534E-02 -.580E-02 0.431E-02
   -.249E+02 0.452E+00 0.169E+04   0.251E+02 -.495E+00 -.170E+04   -.102E-01 0.148E-01 0.707E+00   -.102E-01 0.600E-02 0.186E-01
   0.348E+01 -.162E+00 -.328E+03   -.332E+01 0.128E+00 0.327E+03   -.160E+00 0.129E-01 0.219E+00   0.426E-03 0.212E-01 -.131E-02
   -.402E+01 0.186E+01 0.358E+03   0.398E+01 -.190E+01 -.358E+03   -.154E-01 0.557E-01 -.144E+00   0.789E-02 0.200E-01 0.681E-03
   0.108E+02 -.176E+01 -.171E+04   -.110E+02 0.172E+01 0.171E+04   0.243E+00 0.148E-01 -.154E+01   -.108E-02 0.261E-01 -.150E-01
   -.425E+02 -.574E+00 -.212E+04   0.425E+02 0.563E+00 0.212E+04   -.207E-01 0.477E-02 0.841E+00   0.154E-01 0.696E-02 -.832E-02
   0.181E+01 0.176E+01 0.100E+04   -.192E+01 -.179E+01 -.101E+04   -.512E-01 -.773E-01 0.919E-01   0.134E-01 0.905E-02 -.381E-02
   -.131E+02 0.199E+01 -.934E+03   0.132E+02 -.203E+01 0.934E+03   -.102E+00 0.235E-01 0.325E-01   0.232E-01 0.101E-01 -.190E-01
   0.132E+02 0.859E-01 0.212E+04   -.132E+02 -.921E-01 -.212E+04   0.514E-01 0.553E-01 -.954E+00   -.487E-03 -.766E-02 0.119E-01
   -.188E+02 0.181E+00 0.169E+04   0.189E+02 -.183E+00 -.170E+04   0.304E-01 0.158E-01 0.716E+00   0.758E-02 -.515E-02 0.244E-01
   0.879E+01 -.162E+01 -.296E+03   -.846E+01 0.160E+01 0.296E+03   -.322E+00 0.259E-01 0.265E+00   -.115E-01 -.306E-02 -.656E-02
   0.527E+01 -.889E+00 0.363E+03   -.535E+01 0.853E+00 -.363E+03   0.919E-01 0.112E+00 -.158E+00   -.433E-02 0.224E-01 0.143E-01
   0.622E+02 0.214E+02 -.165E+04   -.627E+02 -.214E+02 0.165E+04   0.470E+00 -.174E-01 -.106E+01   -.142E-01 0.229E-01 -.206E-01
   0.159E+02 -.390E+00 -.211E+04   -.159E+02 0.337E+00 0.211E+04   -.835E-02 0.716E-01 0.105E+01   -.708E-02 -.192E-01 -.154E-01
   0.873E+01 0.422E+00 0.100E+04   -.880E+01 -.435E+00 -.100E+04   -.362E-01 -.851E-01 0.958E-01   -.849E-02 -.512E-02 0.314E-01
   0.161E+02 0.942E-01 -.927E+03   -.161E+02 -.798E-01 0.927E+03   0.846E-02 -.129E-01 0.386E-01   -.126E-01 -.166E-02 -.125E-01
   0.207E+02 -.110E-01 0.212E+04   -.208E+02 0.396E-01 -.212E+04   0.118E+00 0.985E-02 -.993E+00   -.597E-02 -.424E-02 0.108E-01
   -.252E+02 -.750E+00 0.169E+04   0.253E+02 0.649E+00 -.169E+04   0.287E-01 0.355E-01 0.732E+00   -.100E-01 -.111E-01 0.636E-02
   -.679E+01 -.789E+00 -.309E+03   0.683E+01 0.821E+00 0.309E+03   -.462E-01 -.317E-01 0.248E+00   0.105E-02 -.211E-02 -.182E-03
   -.446E+01 -.827E+01 0.367E+03   0.443E+01 0.830E+01 -.367E+03   0.161E-02 0.133E+00 -.239E+00   0.320E-03 0.909E-02 -.657E-02
   -.110E+02 0.897E+01 -.167E+04   0.109E+02 -.906E+01 0.167E+04   0.156E+00 0.707E-01 -.140E+01   0.101E-01 0.156E-01 -.673E-02
   0.124E+02 0.337E+02 -.185E+04   -.125E+02 -.345E+02 0.185E+04   0.865E-01 0.734E+00 -.472E+00   0.145E-01 0.800E-02 -.178E-01
   0.847E+01 -.103E+01 0.101E+04   -.852E+01 0.102E+01 -.101E+04   -.725E-01 -.550E-01 0.887E-01   -.228E-02 0.524E-02 0.981E-02
   -.115E+02 0.103E+02 -.910E+03   0.115E+02 -.965E+01 0.910E+03   -.126E-01 -.629E+00 -.108E+00   -.363E-03 0.162E-01 -.132E-01
   0.194E+02 0.667E+00 0.212E+04   -.195E+02 -.627E+00 -.212E+04   0.811E-01 -.216E-01 -.112E+01   0.300E-03 -.562E-02 0.865E-02
   -.248E+02 -.255E+00 0.169E+04   0.250E+02 0.273E+00 -.170E+04   -.101E+00 0.776E-02 0.673E+00   -.722E-02 -.149E-01 0.194E-01
   0.496E+01 -.537E+00 -.324E+03   -.480E+01 0.580E+00 0.324E+03   -.154E+00 -.176E-01 0.169E+00   0.150E-04 -.263E-01 0.139E-02
   -.751E+01 -.787E-01 0.360E+03   0.749E+01 0.865E-01 -.360E+03   0.210E-01 0.529E-01 -.179E+00   0.112E-01 -.481E-02 0.310E-02
   0.128E+02 0.415E+00 -.171E+04   -.131E+02 -.363E+00 0.171E+04   0.230E+00 -.515E-01 -.152E+01   0.150E-01 -.250E-03 -.194E-01
   -.519E+02 0.737E+01 -.211E+04   0.519E+02 -.740E+01 0.211E+04   0.890E-02 0.266E-01 0.860E+00   -.217E-02 0.152E-02 -.308E-02
   0.190E+01 -.167E+01 0.101E+04   -.201E+01 0.170E+01 -.101E+04   -.164E-01 -.790E-01 0.115E+00   0.721E-02 -.129E-01 0.506E-02
   -.130E+02 0.776E+00 -.932E+03   0.131E+02 -.745E+00 0.932E+03   -.124E+00 -.240E-01 0.292E-01   0.150E-01 -.742E-02 -.129E-01
   0.130E+02 0.266E+00 0.212E+04   -.130E+02 -.215E+00 -.212E+04   0.602E-01 -.107E-01 -.992E+00   -.178E-02 -.148E-01 0.589E-02
   -.187E+02 -.507E+00 0.169E+04   0.189E+02 0.471E+00 -.169E+04   -.691E-02 0.464E-01 0.715E+00   0.101E-01 -.807E-02 0.560E-02
   0.106E+02 -.839E-01 -.295E+03   -.103E+02 0.114E+00 0.295E+03   -.294E+00 -.331E-02 0.304E+00   0.202E-02 -.275E-01 -.460E-02
   0.445E+01 -.110E+01 0.363E+03   -.448E+01 0.116E+01 -.363E+03   0.593E-01 0.258E-01 -.184E+00   -.418E-02 -.288E-01 0.164E-01
   0.759E+02 0.885E+00 -.164E+04   -.766E+02 -.828E+00 0.165E+04   0.685E+00 -.332E-01 -.733E+00   -.108E-01 -.132E-01 -.143E-01
   0.634E+01 -.869E+01 -.211E+04   -.647E+01 0.855E+01 0.211E+04   0.136E+00 0.162E+00 0.917E+00   -.612E-02 -.232E-01 0.494E-02
   0.872E+01 -.145E+01 0.100E+04   -.879E+01 0.147E+01 -.100E+04   -.164E-01 -.732E-01 0.118E+00   -.111E-01 -.212E-01 0.160E-01
   0.166E+02 0.816E-01 -.927E+03   -.166E+02 -.474E-01 0.927E+03   0.124E-01 0.615E-02 0.481E-01   -.845E-02 -.414E-01 -.324E-02
   0.204E+02 -.519E+00 0.212E+04   -.205E+02 0.512E+00 -.212E+04   0.777E-01 -.210E-01 -.101E+01   -.691E-03 0.820E-03 -.524E-03
   -.255E+02 -.124E+00 0.169E+04   0.256E+02 0.109E+00 -.169E+04   -.280E-02 0.321E-01 0.711E+00   -.123E-01 0.235E-02 0.487E-02
   -.561E+01 -.940E+00 -.312E+03   0.552E+01 0.948E+00 0.311E+03   0.867E-01 -.389E-03 0.181E+00   -.855E-03 -.630E-02 0.477E-02
   -.211E+01 -.814E+01 0.357E+03   0.208E+01 0.819E+01 -.357E+03   -.723E-01 0.135E+00 -.149E-01   -.144E-01 -.602E-02 0.797E-02
   -.264E+02 0.478E+01 -.164E+04   0.266E+02 -.478E+01 0.164E+04   -.286E+00 0.313E-02 -.847E+00   -.312E-02 -.391E-03 -.459E-03
   0.141E+02 -.318E+02 -.184E+04   -.142E+02 0.326E+02 0.185E+04   0.148E+00 -.735E+00 -.467E+00   0.616E-02 -.127E-01 0.380E-02
   0.669E+01 -.306E+00 0.101E+04   -.671E+01 0.298E+00 -.101E+04   -.101E+00 -.648E-01 0.573E-01   -.249E-02 -.124E-01 0.115E-01
   -.166E+02 0.310E+01 -.955E+03   0.166E+02 -.304E+01 0.955E+03   -.400E-01 -.471E-01 -.197E+00   -.233E-02 -.140E-01 -.555E-02
   0.194E+02 -.673E+00 0.212E+04   -.195E+02 0.707E+00 -.212E+04   0.652E-01 0.703E-02 -.106E+01   0.497E-02 0.745E-02 0.183E-02
   -.246E+02 -.555E+00 0.169E+04   0.248E+02 0.547E+00 -.169E+04   -.816E-01 0.505E-02 0.704E+00   -.162E-02 -.752E-02 0.114E-01
   0.362E+01 -.335E+00 -.329E+03   -.351E+01 0.389E+00 0.329E+03   -.920E-01 -.343E-01 0.190E+00   -.191E-01 -.198E-01 -.365E-02
   -.498E+01 -.256E+01 0.359E+03   0.495E+01 0.261E+01 -.359E+03   -.208E-01 0.596E-02 -.167E+00   0.273E-02 -.179E-01 0.606E-02
   0.105E+02 0.819E+00 -.171E+04   -.107E+02 -.712E+00 0.171E+04   0.250E+00 -.829E-01 -.154E+01   -.280E-02 -.238E-01 -.805E-02
   -.603E+02 -.124E+01 -.210E+04   0.603E+02 0.120E+01 0.210E+04   0.603E-01 0.510E-01 0.964E+00   -.991E-02 -.742E-02 -.776E-03
   0.204E+01 -.274E+01 0.100E+04   -.211E+01 0.279E+01 -.100E+04   -.492E-01 -.940E-01 0.106E+00   0.956E-03 -.931E-02 0.123E-01
   -.161E+02 0.907E-02 -.927E+03   0.161E+02 0.259E-01 0.927E+03   -.459E-01 -.279E-01 0.510E-01   -.582E-02 -.752E-02 -.485E-02
   0.126E+02 -.774E-01 0.212E+04   -.126E+02 0.103E+00 -.212E+04   0.525E-01 -.563E-02 -.105E+01   -.996E-03 0.645E-02 0.142E-02
   -.184E+02 -.969E-01 0.169E+04   0.185E+02 0.600E-01 -.170E+04   0.153E-01 0.178E-01 0.702E+00   0.147E-01 0.410E-02 -.104E-01
   0.131E+02 -.372E+00 -.306E+03   -.129E+02 0.400E+00 0.305E+03   -.209E+00 -.262E-01 0.309E+00   0.126E-01 -.854E-03 -.115E-01
   0.517E+01 -.288E+00 0.361E+03   -.524E+01 0.328E+00 -.361E+03   0.505E-01 0.131E-01 -.935E-01   0.582E-03 -.195E-01 -.492E-02
   0.620E+02 -.208E+02 -.164E+04   -.625E+02 0.209E+02 0.164E+04   0.493E+00 -.431E-01 -.105E+01   0.531E-02 -.204E-01 0.126E-02
   -.474E+00 0.500E+00 -.212E+04   0.404E+00 -.547E+00 0.212E+04   0.817E-01 0.293E-01 0.772E+00   -.957E-02 0.177E-01 0.243E-02
   0.896E+01 -.489E+00 0.100E+04   -.897E+01 0.481E+00 -.100E+04   -.566E-01 -.565E-01 0.108E+00   -.127E-01 0.412E-02 0.112E-02
   0.166E+02 -.109E+01 -.929E+03   -.165E+02 0.107E+01 0.929E+03   -.619E-01 0.203E-01 0.379E-01   -.802E-02 -.942E-03 -.509E-02
   0.202E+02 0.857E-01 0.213E+04   -.203E+02 -.501E-01 -.212E+04   0.103E+00 0.123E-02 -.102E+01   -.130E-02 0.365E-02 0.594E-03
   -.252E+02 0.767E+00 0.169E+04   0.254E+02 -.696E+00 -.169E+04   -.647E-02 -.478E-02 0.729E+00   -.174E-02 0.107E-01 -.529E-02
   -.719E+01 0.698E+00 -.309E+03   0.725E+01 -.728E+00 0.309E+03   -.705E-01 0.274E-01 0.235E+00   0.131E-01 0.219E-02 -.920E-02
   -.282E+01 0.704E+01 0.357E+03   0.281E+01 -.706E+01 -.357E+03   -.101E+00 -.608E-01 0.395E-01   -.463E-02 -.710E-02 -.181E-02
   -.260E+02 -.385E+01 -.164E+04   0.263E+02 0.394E+01 0.164E+04   -.318E+00 -.734E-01 -.805E+00   0.148E-03 -.147E-01 -.124E-03
   -.650E+01 -.322E+02 -.206E+04   0.661E+01 0.333E+02 0.206E+04   -.112E+00 -.113E+01 0.959E+00   0.619E-02 -.990E-02 0.596E-02
   0.901E+01 0.883E+00 0.101E+04   -.904E+01 -.916E+00 -.101E+04   -.726E-01 -.852E-01 0.550E-01   0.127E-01 -.393E-02 -.122E-01
   -.126E+02 -.857E+01 -.909E+03   0.126E+02 0.802E+01 0.909E+03   -.382E-01 0.564E+00 -.621E-01   0.311E-02 -.145E-01 -.612E-02
   0.196E+02 -.581E+00 0.212E+04   -.196E+02 0.600E+00 -.212E+04   0.348E-01 0.129E-01 -.968E+00   0.910E-02 0.403E-02 -.149E-02
   -.247E+02 0.286E+00 0.169E+04   0.248E+02 -.343E+00 -.169E+04   -.197E-01 0.499E-01 0.697E+00   -.350E-02 0.164E-01 0.101E-01
   0.388E+01 0.157E+01 -.331E+03   -.373E+01 -.162E+01 0.331E+03   -.124E+00 0.286E-01 0.149E+00   -.182E-01 0.250E-01 -.687E-02
   -.121E+01 -.131E+01 0.357E+03   0.117E+01 0.132E+01 -.357E+03   -.720E-01 0.709E-01 -.963E-01   -.292E-02 0.263E-02 0.566E-02
   0.997E+01 0.136E+01 -.172E+04   -.102E+02 -.134E+01 0.172E+04   0.235E+00 -.201E-01 -.151E+01   -.181E-01 -.229E-02 -.409E-02
   -.524E+02 -.720E+01 -.211E+04   0.524E+02 0.713E+01 0.211E+04   0.517E-01 0.699E-01 0.952E+00   0.631E-02 -.104E-02 -.451E-02
   0.207E+01 0.214E+01 0.100E+04   -.213E+01 -.219E+01 -.100E+04   -.185E-01 -.730E-01 0.149E+00   0.494E-02 0.131E-01 0.420E-02
   -.166E+02 0.101E+01 -.928E+03   0.167E+02 -.101E+01 0.928E+03   -.903E-01 -.101E-01 0.464E-01   0.133E-02 0.463E-02 -.103E-01
   0.128E+02 -.213E+00 0.212E+04   -.129E+02 0.203E+00 -.212E+04   0.839E-01 0.536E-01 -.988E+00   -.424E-03 0.161E-01 0.715E-02
   -.210E+02 0.436E+02 -.123E+04   0.242E+02 -.406E+02 0.126E+04   -.314E+01 -.286E+01 -.304E+02   0.176E-01 0.317E-02 -.114E-02
   -.228E+02 -.479E+02 -.123E+04   0.262E+02 0.458E+02 0.126E+04   -.336E+01 0.201E+01 -.302E+02   0.660E-02 -.337E-02 0.253E-02
 -----------------------------------------------------------------------------------------------
   0.581E+01 0.817E+00 0.683E+02   0.643E-12 -.367E-11 0.477E-11   -.582E+01 -.815E+00 -.682E+02   0.321E-01 0.595E-03 -.890E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.79563      0.85618      1.19698         0.120876      0.001686     -0.687292
      4.47844      0.86375      4.78817         0.000266     -0.000097     -0.000625
      2.37243     -0.54740      3.59093        -0.073606      0.022997      0.069597
      3.91022     -0.54961      7.26487         0.002582     -0.000150     -0.000243
      1.40451      2.26180      8.20801         0.000178      0.000483      0.001255
      0.25646      0.85618      2.39395        -0.099359     -0.098513     -0.220647
      1.92756      0.87579      5.92731         0.000346      0.000303      0.000662
      0.67965      2.25976      0.00000        -0.004307      0.045881      0.824268
      7.45078     -0.54740      1.19698         0.185017     -0.030240     -0.827054
      9.13822     -0.54115      4.78567         0.000326      0.001298      0.000357
      7.02758     -1.95098      3.59093        -0.042208     -0.035116      0.000940
      8.61937     -1.93027      7.27920         0.000555     -0.000271      0.000770
      6.05630      0.77116      8.20124         0.005441     -0.006033     -0.004704
      4.91160     -0.54740      2.39395        -0.098067     -0.052833     -0.240504
      6.60559     -0.53145      5.88926        -0.001272     -0.000951     -0.002078
      5.33480      0.85618      0.00000         0.037778      0.016681      0.838010
     12.10592     -1.95098      1.19698         0.112056     -0.022676     -0.689164
     13.77406     -1.95040      4.79434        -0.000271      0.000026     -0.000767
     11.68273     -3.35456      3.59093        -0.047276      0.040853      0.048015
     13.24117     -3.34856      7.29255         0.000216      0.001015     -0.000218
     10.72722     -0.53402      8.23256         0.000348      0.000324     -0.000046
      9.56675     -1.95098      2.39395        -0.145333     -0.098573     -0.223532
     11.24126     -1.93535      5.94161        -0.000028      0.000194      0.000147
      9.98995     -0.54740      0.00000         0.013789      0.041382      0.858356
      2.79563      3.66334      1.19698         0.141164      0.008720     -0.680248
      4.48553      3.67474      4.78755        -0.000774      0.000193      0.000141
      2.37243      2.25976      3.59093         0.015604      0.098524     -0.012838
      3.95500      2.27454      7.23094        -0.012044     -0.007130     -0.011309
      1.42201      5.06926      8.21544         0.001129     -0.000872     -0.000315
      0.25646      3.66334      2.39395        -0.107700     -0.102408     -0.201222
      1.92707      3.68134      5.93407         0.000344     -0.000126      0.000044
      0.67965      5.06692      0.00000         0.031760      0.034193      0.859619
      7.45078      2.25976      1.19698         0.147978     -0.076886     -0.738502
      9.11395      2.26617      4.78824        -0.001397     -0.001830     -0.001334
      7.02758      0.85618      3.59093        -0.030986      0.169220     -0.064018
      8.60946      0.85629      7.26080         0.000537      0.001261     -0.000034
      6.05244      3.50825      8.40966        -0.020074     -0.003376     -0.190828
      4.91160      2.25976      2.39395        -0.122699     -0.056649     -0.188735
      6.56259      2.31086      5.98820         0.001427     -0.003644      0.002768
      5.33480      3.66334      0.00000         0.029385      0.012817      0.876221
     12.10592      0.85618      1.19698         0.072184      0.011238     -0.738187
     13.78095      0.86368      4.78941        -0.000275     -0.000278     -0.000876
     11.68273     -0.54740      3.59093         0.007051      0.055840      0.004263
     13.25463     -0.53330      7.27625         0.000087      0.000116      0.002107
     10.70891      2.26235      8.23105         0.000662     -0.000645     -0.000808
      9.56675      0.85618      2.39395        -0.122359     -0.057408     -0.203444
     11.24206      0.87524      5.93639         0.000687     -0.000845     -0.000378
      9.98995      2.25976      0.00000         0.051273      0.024608      0.846882
      2.79563      6.47050      1.19698         0.116098      0.001852     -0.686348
      4.48801      6.46612      4.78809        -0.000271     -0.000895      0.000448
      2.37243      5.06692      3.59093         0.020336      0.051543      0.006968
      4.00813      5.07267      7.27188        -0.009537      0.010498     -0.010654
      1.40064      7.86932      8.20718        -0.000174     -0.000294      0.000815
      0.25646      6.47050      2.39395        -0.100181     -0.070589     -0.206575
      1.92537      6.47612      5.93542         0.000602     -0.001031      0.000442
      0.67965      7.87408      0.00000         0.007174     -0.026265      0.859329
      7.45078      5.06692      1.19698         0.125879      0.019557     -0.692195
      9.08640      5.07038      4.80218         0.000066      0.001499     -0.001087
      7.02758      3.66334      3.59093        -0.124911      0.174103      0.300933
      8.60210      3.66258      7.26325        -0.014529     -0.000763      0.012019
      6.04666      6.61136      8.39578         0.005681     -0.001269     -0.002730
      4.91160      5.06692      2.39395        -0.120344     -0.085124     -0.220839
      6.53327      5.08995      6.10286         0.002483     -0.002678      0.000782
      5.33480      6.47050      0.00000         0.022515      0.048573      0.873409
     12.10592      3.66334      1.19698         0.090485     -0.010759     -0.730395
     13.77139      3.67499      4.79574         0.000282     -0.000277      0.000137
     11.68273      2.25976      3.59093        -0.054235      0.041225      0.015756
     13.24134      2.27119      7.28155        -0.000550     -0.000384     -0.001183
     10.69001      5.06954      8.23289         0.001978     -0.000235     -0.000050
      9.56675      3.66334      2.39395        -0.123966     -0.055890     -0.153804
     11.22707      3.68239      5.93783        -0.001010     -0.000508      0.002572
      9.98995      5.06692      0.00000         0.046342      0.026740      0.830060
      2.79563      9.27766      1.19698         0.140001     -0.014978     -0.660369
      4.47850      9.28807      4.78598        -0.000837      0.000363      0.000439
      2.37243      7.87408      3.59093        -0.015456      0.034167      0.081504
      3.95250      7.87257      7.22325         0.001391     -0.000873      0.000958
      1.38425     10.68552      8.20907         0.000919     -0.000176      0.000469
      0.25646      9.27766      2.39395        -0.081188     -0.060012     -0.204967
      1.91601      9.28701      5.93357        -0.000477      0.000161      0.001035
      0.67965     10.68124      0.00000         0.041622      0.040459      0.852154
      7.45078      7.87408      1.19698         0.140068      0.076488     -0.768738
      9.11444      7.88229      4.78931        -0.000708     -0.000364     -0.000508
      7.02758      6.47050      3.59093        -0.119460     -0.094254      0.337923
      8.60792      6.50450      7.25526         0.001965     -0.001018     -0.001983
      6.06449      9.36448      8.20110        -0.001340     -0.000145      0.002647
      4.91160      7.87408      2.39395        -0.094371     -0.122516     -0.232000
      6.56025      7.86547      5.98479        -0.001396      0.001151     -0.000864
      5.33480      9.27766      0.00000         0.041772      0.035622      0.845612
     12.10592      6.47050      1.19698         0.109119      0.008674     -0.720242
     13.77086      6.47815      4.79861         0.001717      0.000920      0.001348
     11.68273      5.06692      3.59093        -0.120195      0.088866      0.046795
     13.23198      5.07693      7.30480        -0.000740     -0.001870      0.000848
     10.71653      7.88726      8.24037         0.000166     -0.000127      0.000697
      9.56675      6.47050      2.39395        -0.072321     -0.114313     -0.113356
     11.22471      6.48352      5.94211         0.000461      0.000087     -0.000091
      9.98995      7.87408      0.00000         0.028721      0.059023      0.827231
      6.23758      3.65001     10.18123         0.057848      0.063445      0.202269
      6.24806      6.51874     10.17454         0.001496     -0.049711     -0.001092
 -----------------------------------------------------------------------------------
    total drift:                                0.022377      0.003145      0.016324
  FORCES: max atom, RMS     0.219737    0.022758
  Number: max atom                97
  FORCE total and by dimension    0.225297    0.202269


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -555.19871177 eV

  energy  without entropy=     -555.12736199  energy(sigma->0) =     -555.17492851
 
 d Force =-0.2048021E-03[-0.578E-02, 0.538E-02]  d Energy =-0.4101980E-03 0.205E-03
 d Force =-0.3084331E+01[-0.242E+01,-0.375E+01]  d Ewald  =-0.3092957E+01 0.863E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.2540: real time    0.2660


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:   1/  6
  Displacement:        2/  2
  Total:               2/ 12
  Warning from LATTYP: Monoclinic adjustement (A1->A3, A2->A1, A3->A2)!
  Warning from LATTYP: Got some problem with cell dimensions!
  Tried to take original basis but could not verify dimensions!
  LATTYP: Found a simple monoclinic cell.
 ALAT       =    15.6296026899
 B/A-ratio  =     1.1758992359
 C/A-ratio  =     1.7960530202
 COS(beta)  =    -0.9339475705
  
  Lattice vectors:
  
 A1 = ( -13.9654422400,  -7.0178987800,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000, -18.3788378600)
 A3 = (  27.9308844800,   2.8071595100,   0.0000000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


Analysis of constrained symmetry for selective dynamics:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The constrained configuration has the point symmetry C_1 .
 
 KPOINTS: mesh auto                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      2 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.000000  0.500000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.013426  0.044529  0.000000      1.000000
 
    WAVPRE:  cpu time    0.0650: real time    0.0655
 FEWALD executed in parallel
    FEWALD:  cpu time    0.0050: real time    0.0045
    ORTHCH:  cpu time    4.3463: real time    4.3472
     LOOP+:  cpu time  399.8922: real time  400.1820


----------------------------------------- Iteration    4(   1)  ---------------------------------------


    POTLOK:  cpu time    0.2280: real time    0.2298
    SETDIJ:  cpu time    0.0250: real time    0.0244
     EDDAV:  cpu time   32.9560: real time   32.9595
       DOS:  cpu time    0.0010: real time    0.0011
    CHARGE:  cpu time    1.3848: real time    1.3857
    MIXING:  cpu time    0.0080: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time   34.6057: real time   34.6118

 eigenvalue-minimisations  :  2400
 total energy-change (2. order) : 0.1674398E-01  (-0.2711910E+01)
 number of electron     971.9999921 magnetization 
 augmentation part      302.0514821 magnetization 

  free energy =  -0.555181968284E+03  energy without entropy=  -0.555112550020E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(   2)  ---------------------------------------


    POTLOK:  cpu time    0.2160: real time    0.2162
    SETDIJ:  cpu time    0.0250: real time    0.0247
    EDDIAG:  cpu time    6.3100: real time    6.3113
  RMM-DIIS:  cpu time   13.2480: real time   13.2486
    ORTHCH:  cpu time    2.5566: real time    2.5568
       DOS:  cpu time    0.0010: real time    0.0015
    CHARGE:  cpu time    1.3978: real time    1.3972
    MIXING:  cpu time    0.0100: real time    0.0098
    --------------------------------------------
      LOOP:  cpu time   23.7644: real time   23.7694

 eigenvalue-minimisations  :  2416
 total energy-change (2. order) :-0.2993005E-01  (-0.2182691E-01)
 number of electron     971.9999920 magnetization 
 augmentation part      302.0727962 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1718
  0.1718

  free energy =  -0.555211898336E+03  energy without entropy=  -0.555137790189E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(   3)  ---------------------------------------


    POTLOK:  cpu time    0.2200: real time    0.2199
    SETDIJ:  cpu time    0.0250: real time    0.0250
    EDDIAG:  cpu time    6.2001: real time    6.2004
  RMM-DIIS:  cpu time   14.8317: real time   14.8333
    ORTHCH:  cpu time    2.5716: real time    2.5715
       DOS:  cpu time    0.0010: real time    0.0011
    CHARGE:  cpu time    1.2138: real time    1.2132
    MIXING:  cpu time    0.0070: real time    0.0076
    --------------------------------------------
      LOOP:  cpu time   25.0702: real time   25.0851

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.6140142E-02  (-0.1436916E-02)
 number of electron     971.9999921 magnetization 
 augmentation part      302.0475339 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3671
  0.6299  0.1043

  free energy =  -0.555205758193E+03  energy without entropy=  -0.555139027637E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(   4)  ---------------------------------------


    POTLOK:  cpu time    0.2080: real time    0.2081
    SETDIJ:  cpu time    0.0250: real time    0.0254
    EDDIAG:  cpu time    6.3180: real time    6.3180
  RMM-DIIS:  cpu time   13.8389: real time   13.8410
    ORTHCH:  cpu time    2.5516: real time    2.5518
       DOS:  cpu time    0.0020: real time    0.0014
    CHARGE:  cpu time    1.3878: real time    1.3877
    MIXING:  cpu time    0.0090: real time    0.0091
    --------------------------------------------
      LOOP:  cpu time   24.3423: real time   24.3560

 eigenvalue-minimisations  :  2529
 total energy-change (2. order) :-0.4532145E-02  (-0.3897840E-03)
 number of electron     971.9999922 magnetization 
 augmentation part      302.0570548 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4000
  1.0047  0.1246  0.0707

  free energy =  -0.555210290338E+03  energy without entropy=  -0.555137137540E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(   5)  ---------------------------------------


    POTLOK:  cpu time    0.2140: real time    0.2156
    SETDIJ:  cpu time    0.0260: real time    0.0257
    EDDIAG:  cpu time    6.3210: real time    6.3219
  RMM-DIIS:  cpu time   13.4530: real time   13.4542
    ORTHCH:  cpu time    2.5496: real time    2.5497
       DOS:  cpu time    0.0020: real time    0.0020
    CHARGE:  cpu time    1.3878: real time    1.3887
    MIXING:  cpu time    0.0120: real time    0.0112
    --------------------------------------------
      LOOP:  cpu time   23.9664: real time   23.9833

 eigenvalue-minimisations  :  2462
 total energy-change (2. order) : 0.7112427E-02  (-0.2471117E-03)
 number of electron     971.9999921 magnetization 
 augmentation part      302.0601598 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4625
  1.3319  0.3265  0.1265  0.0650

  free energy =  -0.555203177911E+03  energy without entropy=  -0.555133717336E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(   6)  ---------------------------------------


    POTLOK:  cpu time    0.2210: real time    0.2206
    SETDIJ:  cpu time    0.0260: real time    0.0260
    EDDIAG:  cpu time    6.1231: real time    6.1239
  RMM-DIIS:  cpu time   13.6599: real time   13.6613
    ORTHCH:  cpu time    2.5666: real time    2.5662
       DOS:  cpu time    0.0010: real time    0.0013
    CHARGE:  cpu time    1.2698: real time    1.2702
    MIXING:  cpu time    0.0090: real time    0.0089
    --------------------------------------------
      LOOP:  cpu time   23.8764: real time   23.8911

 eigenvalue-minimisations  :  2439
 total energy-change (2. order) :-0.9951442E-03  (-0.1074197E-03)
 number of electron     971.9999921 magnetization 
 augmentation part      302.0550486 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4726
  1.5951  0.4701  0.0648  0.1326  0.1006

  free energy =  -0.555204173055E+03  energy without entropy=  -0.555133833753E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(   7)  ---------------------------------------


    POTLOK:  cpu time    0.1940: real time    0.1943
    SETDIJ:  cpu time    0.0210: real time    0.0218
    EDDIAG:  cpu time    6.2870: real time    6.2876
  RMM-DIIS:  cpu time   13.2960: real time   13.2967
    ORTHCH:  cpu time    2.5006: real time    2.5007
       DOS:  cpu time    0.0010: real time    0.0011
    CHARGE:  cpu time    1.3548: real time    1.3546
    MIXING:  cpu time    0.0130: real time    0.0132
    --------------------------------------------
      LOOP:  cpu time   23.6674: real time   23.6834

 eigenvalue-minimisations  :  2419
 total energy-change (2. order) : 0.1672055E-02  (-0.8453817E-04)
 number of electron     971.9999921 magnetization 
 augmentation part      302.0491475 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5132
  1.8436  0.6623  0.2910  0.1270  0.0647  0.0905

  free energy =  -0.555202501001E+03  energy without entropy=  -0.555132727751E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(   8)  ---------------------------------------


    POTLOK:  cpu time    0.2030: real time    0.2038
    SETDIJ:  cpu time    0.0210: real time    0.0201
    EDDIAG:  cpu time    6.2630: real time    6.2641
  RMM-DIIS:  cpu time   13.2880: real time   13.2894
    ORTHCH:  cpu time    2.4686: real time    2.4684
       DOS:  cpu time    0.0020: real time    0.0019
    CHARGE:  cpu time    1.2228: real time    1.2235
    MIXING:  cpu time    0.0130: real time    0.0127
    --------------------------------------------
      LOOP:  cpu time   23.4824: real time   23.4976

 eigenvalue-minimisations  :  2413
 total energy-change (2. order) : 0.2051506E-03  (-0.5033703E-04)
 number of electron     971.9999921 magnetization 
 augmentation part      302.0573259 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5408
  2.0613  0.8630  0.3933  0.1875  0.1264  0.0647  0.0894

  free energy =  -0.555202295850E+03  energy without entropy=  -0.555131633416E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(   9)  ---------------------------------------


    POTLOK:  cpu time    0.2310: real time    0.2312
    SETDIJ:  cpu time    0.0240: real time    0.0235
    EDDIAG:  cpu time    6.5940: real time    6.5946
  RMM-DIIS:  cpu time   15.7776: real time   15.7797
    ORTHCH:  cpu time    2.8266: real time    2.8268
       DOS:  cpu time    0.0020: real time    0.0020
    CHARGE:  cpu time    1.5368: real time    1.5366
    MIXING:  cpu time    0.0150: real time    0.0143
    --------------------------------------------
      LOOP:  cpu time   27.0069: real time   27.0217

 eigenvalue-minimisations  :  2413
 total energy-change (2. order) : 0.4553176E-04  (-0.2380696E-04)
 number of electron     971.9999921 magnetization 
 augmentation part      302.0494415 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5270
  2.1479  0.9750  0.4264  0.2420  0.0647  0.0894  0.1258  0.1450

  free energy =  -0.555202250318E+03  energy without entropy=  -0.555132380825E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(  10)  ---------------------------------------


    POTLOK:  cpu time    0.2410: real time    0.2407
    SETDIJ:  cpu time    0.0280: real time    0.0282
    EDDIAG:  cpu time    6.9689: real time    6.9696
  RMM-DIIS:  cpu time   15.8146: real time   15.8155
    ORTHCH:  cpu time    2.7936: real time    2.8088
       DOS:  cpu time    0.0010: real time    0.0013
    CHARGE:  cpu time    1.5378: real time    1.5382
    MIXING:  cpu time    0.0130: real time    0.0137
    --------------------------------------------
      LOOP:  cpu time   27.3988: real time   27.4319

 eigenvalue-minimisations  :  2415
 total energy-change (2. order) : 0.1364499E-03  (-0.8504006E-05)
 number of electron     971.9999921 magnetization 
 augmentation part      302.0564848 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5084
  2.1873  1.0043  0.4705  0.3077  0.1979  0.0647  0.0893  0.1250  0.1289

  free energy =  -0.555202113869E+03  energy without entropy=  -0.555131836465E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(  11)  ---------------------------------------


    POTLOK:  cpu time    0.2390: real time    0.2385
    SETDIJ:  cpu time    0.0270: real time    0.0273
    EDDIAG:  cpu time    6.8970: real time    6.8972
  RMM-DIIS:  cpu time   13.8799: real time   13.8807
    ORTHCH:  cpu time    2.2847: real time    2.2850
       DOS:  cpu time    0.0070: real time    0.0073
    CHARGE:  cpu time    1.4658: real time    1.4659
    MIXING:  cpu time    0.0150: real time    0.0149
    --------------------------------------------
      LOOP:  cpu time   24.8152: real time   24.8313

 eigenvalue-minimisations  :  2407
 total energy-change (2. order) : 0.4588772E-04  (-0.3600267E-05)
 number of electron     971.9999921 magnetization 
 augmentation part      302.0540926 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5147
  2.2050  1.0177  0.6577  0.4276  0.2598  0.1763  0.0647  0.0893  0.1271  0.1218

  free energy =  -0.555202067981E+03  energy without entropy=  -0.555131811898E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(  12)  ---------------------------------------


    POTLOK:  cpu time    0.2180: real time    0.2183
    SETDIJ:  cpu time    0.0240: real time    0.0241
    EDDIAG:  cpu time    6.2880: real time    6.2888
  RMM-DIIS:  cpu time   13.0340: real time   13.0351
    ORTHCH:  cpu time    2.4586: real time    2.4582
       DOS:  cpu time    0.0010: real time    0.0012
    CHARGE:  cpu time    1.2098: real time    1.2099
    MIXING:  cpu time    0.0130: real time    0.0127
    --------------------------------------------
      LOOP:  cpu time   23.2465: real time   23.2621

 eigenvalue-minimisations  :  2411
 total energy-change (2. order) :-0.3336027E-05  (-0.1240560E-05)
 number of electron     971.9999921 magnetization 
 augmentation part      302.0543882 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5426
  2.2481  1.2563  1.0063  0.4495  0.2809  0.1906  0.0647  0.0893  0.1388  0.1253
  0.1187

  free energy =  -0.555202071317E+03  energy without entropy=  -0.555131916818E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(  13)  ---------------------------------------


    POTLOK:  cpu time    0.2180: real time    0.2184
    SETDIJ:  cpu time    0.0260: real time    0.0258
    EDDIAG:  cpu time    6.2400: real time    6.2407
  RMM-DIIS:  cpu time   14.8177: real time   14.8193
    ORTHCH:  cpu time    2.7916: real time    2.7917
       DOS:  cpu time    0.0020: real time    0.0012
    CHARGE:  cpu time    1.5468: real time    1.5473
    MIXING:  cpu time    0.0180: real time    0.0178
    --------------------------------------------
      LOOP:  cpu time   25.6601: real time   25.6747

 eigenvalue-minimisations  :  2323
 total energy-change (2. order) :-0.3511988E-05  (-0.8156969E-06)
 number of electron     971.9999921 magnetization 
 augmentation part      302.0545537 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5682
  2.3925  1.7575  1.0230  0.4522  0.3036  0.2211  0.1705  0.0647  0.1267  0.1230
  0.0893  0.0942

  free energy =  -0.555202074829E+03  energy without entropy=  -0.555131787990E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(  14)  ---------------------------------------


    POTLOK:  cpu time    0.2390: real time    0.2385
    SETDIJ:  cpu time    0.0260: real time    0.0268
    EDDIAG:  cpu time    6.9579: real time    6.9584
  RMM-DIIS:  cpu time   13.2570: real time   13.2578
    ORTHCH:  cpu time    2.7966: real time    2.7971
       DOS:  cpu time    0.0020: real time    0.0013
    CHARGE:  cpu time    1.5338: real time    1.5342
    MIXING:  cpu time    0.0210: real time    0.0206
    --------------------------------------------
      LOOP:  cpu time   24.8342: real time   24.8492

 eigenvalue-minimisations  :  2082
 total energy-change (2. order) : 0.7728580E-05  (-0.5790900E-06)
 number of electron     971.9999921 magnetization 
 augmentation part      302.0543205 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5623
  2.4971  1.8706  1.0221  0.4493  0.3432  0.2767  0.1944  0.0647  0.1630  0.1268
  0.1222  0.0893  0.0904

  free energy =  -0.555202067100E+03  energy without entropy=  -0.555131847238E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(  15)  ---------------------------------------


    POTLOK:  cpu time    0.2400: real time    0.2399
    SETDIJ:  cpu time    0.0270: real time    0.0271
    EDDIAG:  cpu time    6.9149: real time    6.9163
  RMM-DIIS:  cpu time    9.2546: real time    9.2547
    ORTHCH:  cpu time    2.7856: real time    2.7858
       DOS:  cpu time    0.0010: real time    0.0016
    CHARGE:  cpu time    1.5458: real time    1.5461
    MIXING:  cpu time    0.0160: real time    0.0167
    --------------------------------------------
      LOOP:  cpu time   20.7878: real time   20.8022

 eigenvalue-minimisations  :  1413
 total energy-change (2. order) : 0.2604836E-05  (-0.2490644E-06)
 number of electron     971.9999921 magnetization 
 augmentation part      302.0545603 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5570
  2.5375  1.8944  1.0152  0.4776  0.4776  0.3171  0.2376  0.1912  0.0647  0.1565
  0.1267  0.1221  0.0893  0.0905

  free energy =  -0.555202064495E+03  energy without entropy=  -0.555131814513E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(  16)  ---------------------------------------


    POTLOK:  cpu time    0.2420: real time    0.2437
    SETDIJ:  cpu time    0.0260: real time    0.0260
    EDDIAG:  cpu time    6.3920: real time    6.3920
  RMM-DIIS:  cpu time    6.9709: real time    6.9718
    ORTHCH:  cpu time    2.5136: real time    2.5133
       DOS:  cpu time    0.0010: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   16.1475: real time   16.1633

 eigenvalue-minimisations  :  1303
 total energy-change (2. order) :-0.5285256E-06  (-0.1090797E-06)
 number of electron     971.9999921 magnetization 
 augmentation part      302.0545603 magnetization 

  free energy =  -0.555202065024E+03  energy without entropy=  -0.555131846605E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215
  (the norm of the test charge is              1.0000)
       1 -55.3375       2 -55.5260       3 -55.6170       4 -55.3371       5 -55.0059
       6 -55.6122       7 -55.7052       8 -54.7819       9 -55.2994      10 -55.5465
      11 -55.5900      12 -55.3453      13 -55.1323      14 -55.6145      15 -55.7299
      16 -54.7676      17 -55.3631      18 -55.5130      19 -55.6097      20 -55.3715
      21 -55.0134      22 -55.6386      23 -55.6981      24 -54.7944      25 -55.3511
      26 -55.5338      27 -55.6083      28 -55.3952      29 -54.9602      30 -55.6238
      31 -55.7044      32 -54.7769      33 -55.3314      34 -55.5105      35 -55.5664
      36 -55.3613      37 -56.5046      38 -55.6250      39 -55.6718      40 -54.7954
      41 -55.3520      42 -55.5229      43 -55.6283      44 -55.3611      45 -55.0160
      46 -55.6409      47 -55.7091      48 -54.7961      49 -55.3611      50 -55.5225
      51 -55.6341      52 -55.2886      53 -55.0080      54 -55.6233      55 -55.7051
      56 -54.7812      57 -55.3433      58 -55.4916      59 -55.5439      60 -55.3427
      61 -56.5225      62 -55.6534      63 -55.6413      64 -54.7932      65 -55.3454
      66 -55.5193      67 -55.6084      68 -55.3493      69 -55.0064      70 -55.6196
      71 -55.7058      72 -54.7829      73 -55.3385      74 -55.5390      75 -55.6230
      76 -55.4069      77 -55.0425      78 -55.6070      79 -55.7142      80 -54.7788
      81 -55.3306      82 -55.5092      83 -55.5509      84 -55.3521      85 -55.1088
      86 -55.6267      87 -55.6935      88 -54.7687      89 -55.3498      90 -55.5089
      91 -55.5952      92 -55.3318      93 -54.9923      94 -55.6189      95 -55.7063
      96 -54.7847      97 -74.6755      98 -74.7145
 
 
 
 E-fermi :   1.1141     XC(G=0):  -8.0066     alpha+bet : -6.7114


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -16.9237      2.00000
      2     -16.7499      2.00000
      3      -8.1799      2.00000
      4      -7.2428      2.00000
      5      -7.2243      2.00000
      6      -6.9001      2.00000
      7      -6.6673      2.00000
      8      -6.6586      2.00000
      9      -6.4690      2.00000
     10      -6.4608      2.00000
     11      -6.2274      2.00000
     12      -6.2072      2.00000
     13      -5.7173      2.00000
     14      -5.6907      2.00000
     15      -5.5953      2.00000
     16      -5.5745      2.00000
     17      -5.5614      2.00000
     18      -5.5486      2.00000
     19      -5.5072      2.00000
     20      -5.4866      2.00000
     21      -5.4698      2.00000
     22      -5.4638      2.00000
     23      -5.4515      2.00000
     24      -5.4403      2.00000
     25      -5.3800      2.00000
     26      -5.3250      2.00000
     27      -5.3025      2.00000
     28      -5.2374      2.00000
     29      -5.2287      2.00000
     30      -5.2083      2.00000
     31      -5.1194      2.00000
     32      -5.1046      2.00000
     33      -5.0804      2.00000
     34      -5.0743      2.00000
     35      -4.9790      2.00000
     36      -4.9488      2.00000
     37      -4.9256      2.00000
     38      -4.8922      2.00000
     39      -4.8725      2.00000
     40      -4.8528      2.00000
     41      -4.8462      2.00000
     42      -4.8158      2.00000
     43      -4.8062      2.00000
     44      -4.7738      2.00000
     45      -4.7681      2.00000
     46      -4.7236      2.00000
     47      -4.7016      2.00000
     48      -4.6884      2.00000
     49      -4.6797      2.00000
     50      -4.6730      2.00000
     51      -4.6635      2.00000
     52      -4.6448      2.00000
     53      -4.6364      2.00000
     54      -4.6306      2.00000
     55      -4.6198      2.00000
     56      -4.5983      2.00000
     57      -4.5883      2.00000
     58      -4.5797      2.00000
     59      -4.5550      2.00000
     60      -4.5423      2.00000
     61      -4.5267      2.00000
     62      -4.5139      2.00000
     63      -4.5119      2.00000
     64      -4.4941      2.00000
     65      -4.4905      2.00000
     66      -4.4715      2.00000
     67      -4.4708      2.00000
     68      -4.4494      2.00000
     69      -4.4456      2.00000
     70      -4.4205      2.00000
     71      -4.4120      2.00000
     72      -4.3909      2.00000
     73      -4.3787      2.00000
     74      -4.3555      2.00000
     75      -4.3424      2.00000
     76      -4.3321      2.00000
     77      -4.3096      2.00000
     78      -4.2950      2.00000
     79      -4.2779      2.00000
     80      -4.2322      2.00000
     81      -4.2195      2.00000
     82      -4.1898      2.00000
     83      -4.1854      2.00000
     84      -4.1707      2.00000
     85      -4.0824      2.00000
     86      -4.0666      2.00000
     87      -4.0616      2.00000
     88      -4.0552      2.00000
     89      -4.0376      2.00000
     90      -4.0243      2.00000
     91      -4.0191      2.00000
     92      -4.0161      2.00000
     93      -3.9942      2.00000
     94      -3.9890      2.00000
     95      -3.9659      2.00000
     96      -3.9515      2.00000
     97      -3.9476      2.00000
     98      -3.9363      2.00000
     99      -3.9327      2.00000
    100      -3.8962      2.00000
    101      -3.8614      2.00000
    102      -3.8425      2.00000
    103      -3.8132      2.00000
    104      -3.8007      2.00000
    105      -3.7968      2.00000
    106      -3.7550      2.00000
    107      -3.7280      2.00000
    108      -3.6868      2.00000
    109      -3.6780      2.00000
    110      -3.6689      2.00000
    111      -3.6509      2.00000
    112      -3.6367      2.00000
    113      -3.6116      2.00000
    114      -3.5992      2.00000
    115      -3.5879      2.00000
    116      -3.5776      2.00000
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    300      -1.2433      2.00000
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    302      -1.2271      2.00000
    303      -1.1736      2.00000
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    305      -1.1490      2.00000
    306      -1.1320      2.00000
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    394       0.0664      2.00000
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    421       0.4208      2.00000
    422       0.4231      2.00000
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    440       0.6091      2.00000
    441       0.6298      2.00000
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    443       0.6460      2.00000
    444       0.6586      2.00000
    445       0.6635      2.00000
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    447       0.6951      2.00000
    448       0.7042      2.00000
    449       0.7094      2.00000
    450       0.7166      2.00000
    451       0.7236      2.00000
    452       0.7292      2.00000
    453       0.7391      2.00000
    454       0.7452      2.00000
    455       0.7490      2.00000
    456       0.7525      2.00000
    457       0.7705      2.00001
    458       0.7940      2.00006
    459       0.7981      2.00007
    460       0.8017      2.00009
    461       0.8155      2.00020
    462       0.8256      2.00035
    463       0.8372      2.00064
    464       0.8505      2.00123
    465       0.8597      2.00190
    466       0.8671      2.00264
    467       0.8762      2.00391
    468       0.8901      2.00681
    469       0.8991      2.00956
    470       0.9040      2.01139
    471       0.9144      2.01613
    472       0.9177      2.01794
    473       0.9299      2.02572
    474       0.9403      2.03383
    475       0.9450      2.03786
    476       0.9509      2.04316
    477       0.9574      2.04912
    478       0.9647      2.05584
    479       0.9765      2.06519
    480       0.9935      2.07080
    481       1.0164      2.04522
    482       1.0309      1.99591
    483       1.0405      1.94378
    484       1.0557      1.82607
    485       1.0636      1.74620
    486       1.0694      1.68012
    487       1.0871      1.43909
    488       1.0994      1.24583
    489       1.1079      1.10527
    490       1.1128      1.02214
    491       1.1253      0.81268
    492       1.1353      0.65033
    493       1.1381      0.60669
    494       1.1416      0.55359
    495       1.1505      0.42684
    496       1.1547      0.37155
    497       1.1613      0.29121
    498       1.1625      0.27803
    499       1.1689      0.20979
    500       1.1802      0.10931
    501       1.1828      0.08938
    502       1.1895      0.04529
    503       1.1928      0.02685
    504       1.2187     -0.05849
    505       1.2366     -0.07092
    506       1.2623     -0.05691
    507       1.2878     -0.03393
    508       1.2975     -0.02637
    509       1.3174     -0.01438
    510       1.3244     -0.01130
    511       1.3332     -0.00823
    512       1.3468     -0.00484
    513       1.3619     -0.00256
    514       1.3729     -0.00155
    515       1.3822     -0.00100
    516       1.3837     -0.00093
    517       1.3991     -0.00042
    518       1.4238     -0.00011
    519       1.4897     -0.00000
    520       1.4953     -0.00000
    521       1.6479     -0.00000
    522       1.6694     -0.00000
    523       1.7399     -0.00000
    524       1.7622     -0.00000
    525       1.8352     -0.00000
    526       1.8827     -0.00000
    527       1.9423     -0.00000
    528       2.0396     -0.00000
    529       2.0514     -0.00000
    530       2.1031     -0.00000
    531       2.2367     -0.00000
    532       2.2484     -0.00000
    533       2.3173     -0.00000
    534       2.3317     -0.00000
    535       2.4779     -0.00000
    536       2.5691     -0.00000
    537       2.6582     -0.00000
    538       2.6914     -0.00000
    539       2.7045     -0.00000
    540       2.7733     -0.00000
    541       2.7919     -0.00000
    542       2.9000     -0.00000
    543       3.3371     -0.00000
    544       3.3990     -0.00000
    545       3.4670     -0.00000
    546       3.4793     -0.00000
    547       3.5495     -0.00000
    548       3.5641     -0.00000
    549       3.6290     -0.00000
    550       3.7938     -0.00000
    551       3.9187      0.00000
    552       3.9243      0.00000
    553       3.9451      0.00000
    554       3.9716      0.00000
    555       4.0724      0.00000
    556       4.0974      0.00000
    557       4.1571      0.00000
    558       4.1734      0.00000
    559       4.2471      0.00000
    560       4.2641      0.00000
    561       4.3979      0.00000
    562       4.4187      0.00000
    563       4.5217      0.00000
    564       4.6123      0.00000
    565       4.6582      0.00000
    566       4.7497      0.00000
    567       4.9574      0.00000
    568       4.9859      0.00000
    569       5.1789      0.00000
    570       5.2274      0.00000
    571       5.3087      0.00000
    572       5.3350      0.00000
    573       5.3595      0.00000
    574       5.3611      0.00000
    575       5.3823      0.00000
    576       5.4041      0.00000
    577       5.4978      0.00000
    578       5.5254      0.00000
    579       5.5913      0.00000
    580       5.7244      0.00000
    581       5.7455      0.00000
    582       5.7821      0.00000
    583       5.7974      0.00000
    584       5.8252      0.00000
    585       5.9471      0.00000
    586       5.9547      0.00000
    587       5.9829      0.00000
    588       6.0276      0.00000
    589       6.0684      0.00000
    590       6.1116      0.00000
    591       6.1503      0.00000
    592       6.2802      0.00000
    593       6.2887      0.00000
    594       6.3033      0.00000
    595       6.3405      0.00000
    596       6.4038      0.00000
    597       6.5304      0.00000
    598       6.5841      0.00000
    599       6.6839      0.00000
    600       6.7148      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -9.893  -0.032   0.005  -0.006  -0.001   0.067   0.004  -0.001
 -0.032  -9.863  -0.002  -0.004   0.004   0.004   0.062   0.000
  0.005  -0.002  -9.827   0.008  -0.002  -0.001   0.000   0.058
 -0.006  -0.004   0.008  -9.874   0.001   0.001   0.000  -0.001
 -0.001   0.004  -0.002   0.001  -9.928   0.000  -0.000   0.000
  0.067   0.004  -0.001   0.001   0.000   0.190  -0.000   0.000
  0.004   0.062   0.000   0.000  -0.000  -0.000   0.191  -0.000
 -0.001   0.000   0.058  -0.001   0.000   0.000  -0.000   0.191
  0.001   0.000  -0.001   0.064   0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.070  -0.000   0.000  -0.000
  0.002   0.002  -0.020   0.007   0.003  -0.000  -0.000   0.002
 -0.000  -0.000   0.001  -0.000  -0.000   0.000   0.000  -0.000
  0.001   0.003   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000   0.000   0.002   0.001  -0.000  -0.000   0.000   0.001
 -0.000   0.000  -0.001   0.003   0.001   0.000  -0.000   0.000
 -0.001  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.001   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.001  -0.000  -0.001   0.000   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.774  -0.099   0.006  -0.011  -0.004   0.001   0.081  -0.002   0.006   0.002  -0.002   0.004   0.004   0.000   0.000   0.000
 -0.099   1.732  -0.001  -0.005   0.002   0.084   0.029  -0.000   0.002  -0.000   0.002   0.005   0.004  -0.001  -0.001   0.004
  0.006  -0.001   1.839   0.051  -0.014  -0.003  -0.000  -0.043  -0.040   0.019   0.047  -0.004  -0.000   0.006  -0.002   0.000
 -0.011  -0.005   0.051   1.699   0.040   0.006   0.002  -0.039   0.075  -0.035  -0.017  -0.004   0.001   0.000  -0.001   0.000
 -0.004   0.002  -0.014   0.040   1.635   0.002  -0.000   0.018  -0.034   0.131  -0.025  -0.008  -0.000  -0.003   0.002   0.000
  0.001   0.084  -0.003   0.006   0.002   0.266   0.012   0.002  -0.004  -0.001   0.003   0.000  -0.010  -0.000  -0.000   0.001
  0.081   0.029  -0.000   0.002  -0.000   0.012   0.208   0.000  -0.002   0.001   0.002  -0.000   0.051   0.001   0.001  -0.003
 -0.002  -0.000  -0.043  -0.039   0.018   0.002   0.000   0.239  -0.007  -0.018  -0.108   0.037   0.000   0.075  -0.010  -0.000
  0.006   0.002  -0.040   0.075  -0.034  -0.004  -0.002  -0.007   0.231   0.012   0.043  -0.011  -0.001  -0.026   0.021   0.000
  0.002  -0.000   0.019  -0.035   0.131  -0.001   0.001  -0.018   0.012   0.261   0.031  -0.012   0.000  -0.016  -0.001  -0.000
 -0.002   0.002   0.047  -0.017  -0.025   0.003   0.002  -0.108   0.043   0.031   1.100  -0.353  -0.000   0.033  -0.007   0.000
  0.004   0.005  -0.004  -0.004  -0.008   0.000  -0.000   0.037  -0.011  -0.012  -0.353   0.158   0.000  -0.043   0.006   0.000
  0.004   0.004  -0.000   0.001  -0.000  -0.010   0.051   0.000  -0.001   0.000  -0.000   0.000   0.182  -0.000   0.000  -0.008
  0.000  -0.001   0.006   0.000  -0.003  -0.000   0.001   0.075  -0.026  -0.016   0.033  -0.043  -0.000   0.143   0.010   0.000
  0.000  -0.001  -0.002  -0.001   0.002  -0.000   0.001  -0.010   0.021  -0.001  -0.007   0.006   0.000   0.010   0.188  -0.000
  0.000   0.004   0.000   0.000   0.000   0.001  -0.003  -0.000   0.000  -0.000   0.000   0.000  -0.008   0.000  -0.000   0.000
  0.000   0.000   0.002   0.001   0.000  -0.000  -0.000  -0.004   0.001   0.001  -0.002   0.002   0.000  -0.006  -0.000   0.000
 -0.000   0.000   0.000   0.005   0.000   0.000  -0.000   0.000  -0.002   0.000   0.001  -0.000   0.000  -0.000  -0.009   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.4448: real time    1.4451
    FORLOC:  cpu time    0.0840: real time    0.0840
    FORNL :  cpu time    4.9732: real time    4.9735
    FORCOR:  cpu time    0.2730: real time    0.2730
    FORHAR:  cpu time    0.1220: real time    0.1225
    MIXING:  cpu time    0.0140: real time    0.0131
    OFIELD:  cpu time    0.0000: real time    0.0000

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     2882.04
      direct lattice vectors                 reciprocal lattice vectors
    13.965442240 -4.210739270  0.000000000     0.071605323  0.000000000  0.000000000
     0.000000000 11.228638050  0.000000000     0.026851996  0.089057996  0.000000000
     0.000000000  0.000000000 18.378837860     0.000000000  0.000000000  0.054410404

  length of vectors
    14.586428698 11.228638050 18.378837860     0.071605323  0.093018043  0.054410404


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.185E+02 0.341E+00 0.169E+04   0.186E+02 -.353E+00 -.170E+04   -.110E-01 0.314E-02 0.681E+00   0.146E-02 0.915E-02 0.785E-02
   0.107E+02 0.202E+01 -.308E+03   -.105E+02 -.203E+01 0.308E+03   -.187E+00 0.136E-01 0.299E+00   -.270E-02 0.472E-02 -.302E-02
   0.657E+01 0.561E+00 0.361E+03   -.668E+01 -.594E+00 -.361E+03   0.378E-01 0.450E-01 -.926E-01   -.991E-03 0.105E-01 0.464E-02
   0.438E+02 -.164E+01 -.168E+04   -.442E+02 0.165E+01 0.168E+04   0.314E+00 -.148E-01 -.144E+01   -.791E-03 0.562E-02 -.401E-02
   0.699E+01 0.594E+01 -.211E+04   -.706E+01 -.594E+01 0.211E+04   0.739E-01 -.730E-02 0.934E+00   -.151E-02 0.460E-02 -.667E-02
   0.879E+01 0.874E+00 0.100E+04   -.885E+01 -.915E+00 -.100E+04   -.393E-01 -.706E-01 0.635E-01   -.530E-02 0.127E-01 0.130E-01
   0.165E+02 0.476E+01 -.928E+03   -.164E+02 -.474E+01 0.928E+03   -.964E-01 -.291E-01 0.222E-01   -.540E-02 0.967E-02 -.768E-02
   0.205E+02 0.491E+00 0.213E+04   -.205E+02 -.503E+00 -.212E+04   0.504E-01 0.550E-01 -.103E+01   -.423E-03 0.315E-02 0.919E-02
   -.250E+02 0.370E-01 0.170E+04   0.252E+02 -.604E-01 -.170E+04   0.297E-01 -.459E-02 0.847E+00   0.179E-02 -.309E-02 0.635E-02
   -.884E+01 0.869E+00 -.311E+03   0.899E+01 -.858E+00 0.311E+03   -.160E+00 -.624E-02 0.259E+00   0.103E-01 -.399E-02 -.345E-02
   -.481E+01 0.719E+01 0.368E+03   0.476E+01 -.722E+01 -.368E+03   0.105E-02 -.138E-01 -.168E+00   0.647E-02 -.357E-03 -.815E-03
   -.906E+01 -.104E+02 -.168E+04   0.889E+01 0.105E+02 0.168E+04   0.167E+00 -.837E-01 -.142E+01   0.678E-02 0.267E-02 -.744E-02
   -.609E+01 0.314E+02 -.206E+04   0.621E+01 -.326E+02 0.206E+04   -.127E+00 0.118E+01 0.903E+00   0.189E-03 0.622E-02 0.886E-03
   0.104E+02 -.159E+00 0.101E+04   -.104E+02 0.159E+00 -.101E+04   -.410E-01 -.571E-01 0.419E-01   0.278E-02 0.397E-02 0.481E-02
   -.216E+01 0.420E+00 -.887E+03   0.229E+01 -.420E+00 0.886E+03   -.132E+00 -.150E-02 0.218E+00   0.346E-02 0.199E-02 -.709E-02
   0.196E+02 0.672E+00 0.212E+04   -.196E+02 -.676E+00 -.212E+04   0.562E-01 0.141E-01 -.103E+01   0.319E-03 0.620E-02 0.263E-02
   -.250E+02 0.449E+00 0.169E+04   0.251E+02 -.485E+00 -.170E+04   -.851E-02 0.140E-01 0.707E+00   -.641E-03 -.170E-04 0.157E-01
   0.335E+01 -.158E+00 -.328E+03   -.318E+01 0.141E+00 0.327E+03   -.161E+00 0.132E-01 0.220E+00   -.658E-02 0.369E-02 -.329E-02
   -.409E+01 0.184E+01 0.359E+03   0.405E+01 -.186E+01 -.358E+03   -.141E-01 0.554E-01 -.144E+00   0.207E-02 0.134E-01 0.369E-02
   0.105E+02 -.185E+01 -.171E+04   -.107E+02 0.182E+01 0.171E+04   0.242E+00 0.125E-01 -.154E+01   -.454E-03 0.127E-01 -.115E-01
   -.425E+02 -.582E+00 -.212E+04   0.426E+02 0.576E+00 0.212E+04   -.193E-01 0.481E-02 0.842E+00   0.477E-02 -.618E-03 -.892E-02
   0.182E+01 0.174E+01 0.100E+04   -.192E+01 -.176E+01 -.101E+04   -.513E-01 -.770E-01 0.921E-01   0.650E-02 -.169E-02 0.867E-02
   -.132E+02 0.193E+01 -.934E+03   0.133E+02 -.195E+01 0.934E+03   -.103E+00 0.227E-01 0.310E-01   0.753E-02 0.581E-02 -.123E-01
   0.132E+02 0.759E-01 0.212E+04   -.132E+02 -.847E-01 -.212E+04   0.513E-01 0.567E-01 -.952E+00   0.479E-03 -.685E-02 0.788E-02
   -.188E+02 0.202E+00 0.169E+04   0.189E+02 -.204E+00 -.170E+04   0.310E-01 0.150E-01 0.719E+00   0.193E-02 -.526E-02 0.445E-02
   0.890E+01 -.146E+01 -.296E+03   -.858E+01 0.144E+01 0.296E+03   -.321E+00 0.274E-01 0.264E+00   -.348E-02 -.365E-02 0.224E-03
   0.523E+01 -.859E+00 0.363E+03   -.530E+01 0.844E+00 -.363E+03   0.914E-01 0.111E+00 -.159E+00   -.663E-02 0.132E-02 0.338E-02
   0.618E+02 0.214E+02 -.165E+04   -.622E+02 -.213E+02 0.165E+04   0.447E+00 -.383E-01 -.106E+01   -.262E-02 0.464E-02 -.251E-02
   0.156E+02 -.906E-01 -.211E+04   -.156E+02 0.254E-01 0.211E+04   -.959E-02 0.724E-01 0.105E+01   0.199E-03 -.838E-02 -.387E-02
   0.868E+01 0.438E+00 0.100E+04   -.875E+01 -.446E+00 -.100E+04   -.356E-01 -.848E-01 0.958E-01   -.526E-02 -.913E-02 0.124E-01
   0.159E+02 0.216E+00 -.928E+03   -.159E+02 -.198E+00 0.928E+03   0.765E-02 -.119E-01 0.371E-01   -.627E-02 -.562E-02 -.431E-02
   0.207E+02 0.122E-01 0.212E+04   -.207E+02 0.212E-01 -.212E+04   0.118E+00 0.114E-01 -.994E+00   0.133E-02 -.106E-01 0.520E-02
   -.251E+02 -.739E+00 0.169E+04   0.253E+02 0.625E+00 -.169E+04   0.306E-01 0.374E-01 0.732E+00   -.744E-02 0.842E-03 0.206E-02
   -.673E+01 -.663E+00 -.309E+03   0.677E+01 0.701E+00 0.309E+03   -.425E-01 -.306E-01 0.251E+00   0.322E-03 -.736E-02 0.459E-03
   -.436E+01 -.826E+01 0.367E+03   0.433E+01 0.830E+01 -.367E+03   -.255E-03 0.129E+00 -.237E+00   0.125E-03 -.208E-02 0.141E-02
   -.106E+02 0.917E+01 -.167E+04   0.105E+02 -.924E+01 0.167E+04   0.153E+00 0.677E-01 -.140E+01   0.386E-02 -.191E-02 -.465E-02
   0.193E+02 0.407E+02 -.185E+04   -.194E+02 -.414E+02 0.185E+04   0.911E-01 0.741E+00 -.415E+00   -.660E-02 -.169E-02 0.630E-02
   0.853E+01 -.100E+01 0.101E+04   -.857E+01 0.100E+01 -.101E+04   -.725E-01 -.560E-01 0.908E-01   -.303E-02 0.159E-02 0.135E-02
   -.110E+02 0.106E+02 -.910E+03   0.110E+02 -.993E+01 0.911E+03   -.524E-02 -.620E+00 -.119E+00   -.249E-02 0.225E-03 -.327E-02
   0.195E+02 0.698E+00 0.212E+04   -.195E+02 -.663E+00 -.212E+04   0.796E-01 -.221E-01 -.112E+01   -.906E-03 0.714E-03 0.967E-03
   -.249E+02 -.245E+00 0.169E+04   0.251E+02 0.261E+00 -.170E+04   -.101E+00 0.638E-02 0.673E+00   0.559E-03 -.123E-01 0.125E-01
   0.486E+01 -.500E+00 -.325E+03   -.470E+01 0.534E+00 0.324E+03   -.154E+00 -.187E-01 0.171E+00   -.567E-02 -.160E-01 -.555E-03
   -.756E+01 -.734E-01 0.360E+03   0.754E+01 0.861E-01 -.360E+03   0.201E-01 0.526E-01 -.180E+00   0.362E-02 -.968E-02 0.750E-02
   0.126E+02 0.462E+00 -.171E+04   -.128E+02 -.406E+00 0.171E+04   0.230E+00 -.524E-01 -.152E+01   -.196E-02 -.524E-02 -.117E-01
   -.522E+02 0.778E+01 -.211E+04   0.522E+02 -.780E+01 0.211E+04   0.899E-02 0.269E-01 0.863E+00   -.151E-02 -.892E-02 -.318E-02
   0.192E+01 -.166E+01 0.101E+04   -.203E+01 0.169E+01 -.101E+04   -.155E-01 -.781E-01 0.113E+00   0.262E-02 -.104E-01 0.975E-02
   -.131E+02 0.858E+00 -.932E+03   0.132E+02 -.821E+00 0.932E+03   -.124E+00 -.228E-01 0.293E-01   0.281E-02 -.143E-01 -.705E-02
   0.130E+02 0.281E+00 0.212E+04   -.130E+02 -.240E+00 -.212E+04   0.610E-01 -.122E-01 -.993E+00   -.386E-02 -.236E-02 0.194E-02
   -.187E+02 -.496E+00 0.169E+04   0.188E+02 0.461E+00 -.169E+04   -.678E-02 0.469E-01 0.715E+00   0.737E-02 -.810E-02 0.251E-02
   0.108E+02 -.729E-01 -.295E+03   -.105E+02 0.785E-01 0.295E+03   -.295E+00 -.228E-02 0.301E+00   0.274E-02 -.367E-02 0.420E-03
   0.444E+01 -.107E+01 0.363E+03   -.448E+01 0.111E+01 -.363E+03   0.593E-01 0.270E-01 -.185E+00   -.351E-02 -.113E-01 0.408E-02
   0.763E+02 0.161E+01 -.165E+04   -.769E+02 -.157E+01 0.165E+04   0.686E+00 -.299E-01 -.731E+00   -.468E-03 -.559E-02 -.965E-03
   0.621E+01 -.871E+01 -.211E+04   -.635E+01 0.855E+01 0.211E+04   0.137E+00 0.162E+00 0.918E+00   0.261E-02 -.447E-02 -.315E-03
   0.867E+01 -.144E+01 0.100E+04   -.875E+01 0.145E+01 -.100E+04   -.186E-01 -.734E-01 0.117E+00   -.280E-02 -.123E-01 0.102E-01
   0.165E+02 0.139E+00 -.927E+03   -.165E+02 -.133E+00 0.927E+03   0.127E-01 0.558E-02 0.451E-01   -.760E-03 -.919E-02 -.207E-02
   0.204E+02 -.515E+00 0.212E+04   -.204E+02 0.512E+00 -.212E+04   0.776E-01 -.210E-01 -.102E+01   0.850E-03 -.272E-02 0.546E-04
   -.254E+02 -.107E+00 0.169E+04   0.256E+02 0.912E-01 -.169E+04   -.359E-02 0.316E-01 0.709E+00   -.485E-02 0.318E-02 -.677E-04
   -.563E+01 -.924E+00 -.311E+03   0.555E+01 0.919E+00 0.311E+03   0.891E-01 0.217E-04 0.180E+00   -.264E-02 0.511E-02 -.232E-02
   -.201E+01 -.807E+01 0.357E+03   0.196E+01 0.810E+01 -.357E+03   -.711E-01 0.139E+00 -.193E-01   -.387E-02 -.309E-03 0.853E-03
   -.265E+02 0.550E+01 -.164E+04   0.268E+02 -.550E+01 0.164E+04   -.291E+00 -.728E-03 -.844E+00   -.414E-02 -.245E-02 -.360E-02
   0.153E+02 -.331E+02 -.184E+04   -.154E+02 0.339E+02 0.184E+04   0.143E+00 -.718E+00 -.487E+00   -.684E-03 -.456E-02 0.205E-02
   0.675E+01 -.279E+00 0.101E+04   -.677E+01 0.264E+00 -.101E+04   -.101E+00 -.650E-01 0.593E-01   0.211E-02 -.478E-02 -.139E-02
   -.161E+02 0.333E+01 -.954E+03   0.162E+02 -.326E+01 0.954E+03   -.498E-01 -.662E-01 -.175E+00   -.217E-02 -.237E-03 -.268E-02
   0.195E+02 -.656E+00 0.212E+04   -.195E+02 0.703E+00 -.212E+04   0.682E-01 0.570E-02 -.107E+01   0.503E-02 -.515E-02 0.673E-03
   -.247E+02 -.554E+00 0.169E+04   0.248E+02 0.537E+00 -.169E+04   -.818E-01 0.714E-02 0.703E+00   -.434E-02 -.121E-03 0.607E-02
   0.350E+01 -.338E+00 -.329E+03   -.341E+01 0.377E+00 0.329E+03   -.932E-01 -.357E-01 0.193E+00   -.955E-03 -.319E-02 -.626E-03
   -.503E+01 -.253E+01 0.359E+03   0.500E+01 0.258E+01 -.359E+03   -.201E-01 0.526E-02 -.168E+00   0.422E-03 -.134E-01 0.599E-02
   0.103E+02 0.910E+00 -.171E+04   -.105E+02 -.815E+00 0.171E+04   0.249E+00 -.839E-01 -.154E+01   -.805E-03 -.126E-01 -.525E-02
   -.611E+02 -.133E+01 -.210E+04   0.610E+02 0.127E+01 0.210E+04   0.596E-01 0.521E-01 0.967E+00   -.301E-02 0.162E-02 -.168E-02
   0.205E+01 -.272E+01 0.100E+04   -.212E+01 0.276E+01 -.100E+04   -.507E-01 -.969E-01 0.105E+00   -.399E-02 0.169E-02 0.495E-02
   -.163E+02 0.912E-01 -.927E+03   0.163E+02 -.594E-01 0.927E+03   -.461E-01 -.271E-01 0.488E-01   -.214E-02 -.508E-02 -.569E-02
   0.126E+02 -.702E-01 0.212E+04   -.126E+02 0.963E-01 -.212E+04   0.521E-01 -.778E-02 -.105E+01   -.521E-02 0.728E-02 0.211E-02
   -.184E+02 -.116E+00 0.169E+04   0.185E+02 0.803E-01 -.170E+04   0.146E-01 0.157E-01 0.704E+00   0.746E-02 0.423E-02 0.556E-02
   0.131E+02 -.497E+00 -.306E+03   -.129E+02 0.522E+00 0.306E+03   -.209E+00 -.279E-01 0.309E+00   0.295E-02 0.261E-02 -.296E-02
   0.516E+01 -.316E+00 0.361E+03   -.523E+01 0.339E+00 -.361E+03   0.480E-01 0.122E-01 -.922E-01   0.287E-02 -.497E-03 0.497E-02
   0.622E+02 -.210E+02 -.164E+04   -.627E+02 0.211E+02 0.164E+04   0.491E+00 -.417E-01 -.105E+01   0.239E-02 -.432E-02 -.211E-02
   -.822E+00 0.260E+00 -.212E+04   0.741E+00 -.297E+00 0.212E+04   0.817E-01 0.286E-01 0.773E+00   0.798E-03 0.830E-02 -.284E-02
   0.889E+01 -.504E+00 0.100E+04   -.892E+01 0.493E+00 -.100E+04   -.573E-01 -.567E-01 0.109E+00   -.235E-02 0.882E-02 0.107E-01
   0.165E+02 -.120E+01 -.929E+03   -.164E+02 0.117E+01 0.929E+03   -.610E-01 0.201E-01 0.338E-01   0.118E-03 0.511E-02 -.572E-02
   0.201E+02 0.627E-01 0.213E+04   -.202E+02 -.318E-01 -.212E+04   0.102E+00 0.423E-03 -.102E+01   -.120E-02 0.102E-01 0.376E-02
   -.252E+02 0.754E+00 0.169E+04   0.253E+02 -.673E+00 -.169E+04   -.573E-02 -.445E-02 0.728E+00   0.363E-02 -.931E-03 0.435E-02
   -.720E+01 0.584E+00 -.309E+03   0.726E+01 -.617E+00 0.309E+03   -.714E-01 0.274E-01 0.236E+00   0.698E-02 0.610E-02 -.646E-02
   -.275E+01 0.702E+01 0.357E+03   0.273E+01 -.705E+01 -.357E+03   -.998E-01 -.612E-01 0.408E-01   0.334E-02 0.276E-02 -.115E-02
   -.263E+02 -.439E+01 -.164E+04   0.266E+02 0.445E+01 0.164E+04   -.318E+00 -.706E-01 -.807E+00   -.269E-02 0.163E-02 -.547E-02
   -.619E+01 -.329E+02 -.206E+04   0.630E+01 0.340E+02 0.206E+04   -.111E+00 -.113E+01 0.957E+00   0.147E-02 -.543E-03 0.171E-03
   0.906E+01 0.857E+00 0.101E+04   -.909E+01 -.893E+00 -.101E+04   -.732E-01 -.849E-01 0.538E-01   0.774E-02 -.775E-03 0.205E-02
   -.124E+02 -.885E+01 -.909E+03   0.124E+02 0.828E+01 0.909E+03   -.361E-01 0.564E+00 -.637E-01   0.285E-02 -.197E-02 -.578E-02
   0.196E+02 -.609E+00 0.212E+04   -.196E+02 0.634E+00 -.212E+04   0.344E-01 0.135E-01 -.964E+00   0.558E-02 -.176E-02 0.233E-02
   -.247E+02 0.278E+00 0.169E+04   0.249E+02 -.331E+00 -.169E+04   -.210E-01 0.504E-01 0.699E+00   -.567E-02 0.125E-01 0.907E-02
   0.372E+01 0.153E+01 -.331E+03   -.360E+01 -.157E+01 0.331E+03   -.125E+00 0.301E-01 0.149E+00   -.209E-02 0.157E-01 -.316E-02
   -.129E+01 -.131E+01 0.358E+03   0.125E+01 0.132E+01 -.357E+03   -.721E-01 0.713E-01 -.942E-01   -.172E-02 0.960E-02 0.259E-02
   0.967E+01 0.131E+01 -.172E+04   -.991E+01 -.130E+01 0.172E+04   0.235E+00 -.190E-01 -.151E+01   0.778E-03 0.500E-02 -.519E-02
   -.528E+02 -.752E+01 -.211E+04   0.527E+02 0.744E+01 0.211E+04   0.504E-01 0.701E-01 0.951E+00   0.317E-02 0.782E-02 -.708E-02
   0.206E+01 0.213E+01 0.100E+04   -.212E+01 -.218E+01 -.100E+04   -.183E-01 -.744E-01 0.151E+00   -.256E-03 0.104E-01 0.389E-02
   -.168E+02 0.919E+00 -.928E+03   0.169E+02 -.922E+00 0.928E+03   -.908E-01 -.102E-01 0.456E-01   0.892E-03 0.135E-01 -.102E-01
   0.128E+02 -.223E+00 0.212E+04   -.129E+02 0.227E+00 -.212E+04   0.827E-01 0.536E-01 -.988E+00   -.135E-02 0.189E-02 0.789E-02
   -.269E+02 0.429E+02 -.123E+04   0.308E+02 -.393E+02 0.126E+04   -.394E+01 -.357E+01 -.298E+02   -.681E-02 -.395E-02 0.162E-03
   -.217E+02 -.502E+02 -.123E+04   0.250E+02 0.482E+02 0.126E+04   -.336E+01 0.197E+01 -.302E+02   -.221E-02 -.131E-02 -.494E-03
 -----------------------------------------------------------------------------------------------
   0.670E+01 0.160E+01 0.676E+02   0.583E-12 -.356E-11 0.796E-11   -.666E+01 -.159E+01 -.676E+02   -.880E-02 -.580E-02 0.501E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.79563      0.85618      1.19698         0.120799      0.000458     -0.688691
      4.47844      0.86375      4.78817         0.001178      0.002086     -0.000441
      2.37243     -0.54740      3.59093        -0.075106      0.022582      0.069386
      3.91022     -0.54961      7.26487        -0.001122     -0.001533      0.000087
      1.40451      2.26180      8.20801         0.001110     -0.000505      0.000245
      0.25646      0.85618      2.39395        -0.099078     -0.099228     -0.219432
      1.92756      0.87579      5.92731        -0.000163     -0.001135     -0.001193
      0.67965      2.25976      0.00000        -0.004896      0.046199      0.823888
      7.45078     -0.54740      1.19698         0.185580     -0.031033     -0.828247
      9.13822     -0.54115      4.78567        -0.001102      0.000265     -0.000575
      7.02758     -1.95098      3.59093        -0.043784     -0.035648      0.000042
      8.61937     -1.93027      7.27920         0.001349      0.000178      0.000907
      6.05630      0.77116      8.20124        -0.001127      0.020243      0.001384
      4.91160     -0.54740      2.39395        -0.097917     -0.052511     -0.240892
      6.60559     -0.53145      5.88926        -0.000183      0.000434     -0.000065
      5.33480      0.85618      0.00000         0.036525      0.016665      0.838486
     12.10592     -1.95098      1.19698         0.112712     -0.022095     -0.688524
     13.77406     -1.95040      4.79434        -0.000619     -0.000094     -0.000290
     11.68273     -3.35456      3.59093        -0.047687      0.040448      0.048201
     13.24117     -3.34856      7.29255         0.000386      0.000152      0.000030
     10.72722     -0.53402      8.23256         0.000362     -0.001577     -0.000187
      9.56675     -1.95098      2.39395        -0.146055     -0.099033     -0.222771
     11.24126     -1.93535      5.94161        -0.000334      0.000430     -0.000604
      9.98995     -0.54740      0.00000         0.012440      0.040963      0.858128
      2.79563      3.66334      1.19698         0.141469      0.007266     -0.678593
      4.48553      3.67474      4.78755        -0.000098      0.000409      0.000685
      2.37243      2.25976      3.59093         0.015215      0.097312     -0.014131
      3.95500      2.27454      7.23094         0.011017      0.001385      0.005615
      1.42201      5.06926      8.21544        -0.000414     -0.001233     -0.000172
      0.25646      3.66334      2.39395        -0.107735     -0.102378     -0.201066
      1.92707      3.68134      5.93407         0.001042      0.000665     -0.000993
      0.67965      5.06692      0.00000         0.032140      0.034253      0.859860
      7.45078      2.25976      1.19698         0.148698     -0.075941     -0.738954
      9.11395      2.26617      4.78824        -0.000958     -0.000459      0.001976
      7.02758      0.85618      3.59093        -0.031717      0.165926     -0.064045
      8.60946      0.85629      7.26080        -0.003450      0.000601     -0.000472
      6.05244      3.50825      8.40966         0.021487      0.012032      0.150711
      4.91160      2.25976      2.39395        -0.122250     -0.057275     -0.188357
      6.56259      2.31086      5.98820         0.001086      0.004092      0.006064
      5.33480      3.66334      0.00000         0.029377      0.013291      0.876221
     12.10592      0.85618      1.19698         0.071366      0.010437     -0.737560
     13.78095      0.86368      4.78941        -0.000066     -0.001021      0.000972
     11.68273     -0.54740      3.59093         0.006840      0.055673      0.003535
     13.25463     -0.53330      7.27625         0.000991     -0.001362     -0.000318
     10.70891      2.26235      8.23105         0.000877     -0.000590     -0.000049
      9.56675      0.85618      2.39395        -0.123275     -0.056993     -0.205296
     11.24206      0.87524      5.93639         0.000361      0.000322     -0.001152
      9.98995      2.25976      0.00000         0.051375      0.026297      0.846964
      2.79563      6.47050      1.19698         0.116005      0.003793     -0.687222
      4.48801      6.46612      4.78809        -0.003155     -0.000428     -0.000570
      2.37243      5.06692      3.59093         0.020839      0.053646      0.005580
      4.00813      5.07267      7.27188        -0.000934      0.006323     -0.001048
      1.40064      7.86932      8.20718         0.000143     -0.000041      0.000579
      0.25646      6.47050      2.39395        -0.100301     -0.070365     -0.206560
      1.92537      6.47612      5.93542        -0.000386      0.002373     -0.002286
      0.67965      7.87408      0.00000         0.007759     -0.027365      0.858895
      7.45078      5.06692      1.19698         0.125412      0.018925     -0.691943
      9.08640      5.07038      4.80218         0.000053      0.000396     -0.000363
      7.02758      3.66334      3.59093        -0.122744      0.175585      0.298381
      8.60210      3.66258      7.26325         0.000749     -0.006730     -0.002413
      6.04666      6.61136      8.39578        -0.001435      0.031592     -0.023091
      4.91160      5.06692      2.39395        -0.120803     -0.084987     -0.219922
      6.53327      5.08995      6.10286        -0.001650      0.005066      0.000276
      5.33480      6.47050      0.00000         0.022655      0.047337      0.873110
     12.10592      3.66334      1.19698         0.090208     -0.009794     -0.730437
     13.77139      3.67499      4.79574        -0.000008     -0.000176      0.000609
     11.68273      2.25976      3.59093        -0.054827      0.041083      0.015032
     13.24134      2.27119      7.28155         0.000818     -0.000904      0.000481
     10.69001      5.06954      8.23289        -0.000230      0.000401      0.000644
      9.56675      3.66334      2.39395        -0.125390     -0.057347     -0.154435
     11.22707      3.68239      5.93783         0.001191     -0.000400     -0.001655
      9.98995      5.06692      0.00000         0.046590      0.025497      0.830996
      2.79563      9.27766      1.19698         0.140457     -0.015961     -0.660916
      4.47850      9.28807      4.78598        -0.000336     -0.000034      0.000254
      2.37243      7.87408      3.59093        -0.018216      0.034110      0.083440
      3.95250      7.87257      7.22325         0.000959     -0.003477      0.001017
      1.38425     10.68552      8.20907         0.000698     -0.000429      0.000769
      0.25646      9.27766      2.39395        -0.081823     -0.059127     -0.206061
      1.91601      9.28701      5.93357         0.002146      0.000902     -0.001772
      0.67965     10.68124      0.00000         0.040635      0.041385      0.852521
      7.45078      7.87408      1.19698         0.139591      0.076059     -0.766828
      9.11444      7.88229      4.78931        -0.000582      0.000720      0.000015
      7.02758      6.47050      3.59093        -0.117160     -0.092673      0.337602
      8.60792      6.50450      7.25526         0.000373     -0.001473     -0.002571
      6.06449      9.36448      8.20110         0.000236     -0.000540      0.003123
      4.91160      7.87408      2.39395        -0.093815     -0.121961     -0.232054
      6.56025      7.86547      5.98479         0.000284     -0.008024      0.000177
      5.33480      9.27766      0.00000         0.042012      0.037282      0.846690
     12.10592      6.47050      1.19698         0.109803      0.009009     -0.719373
     13.77086      6.47815      4.79861        -0.000540      0.000625     -0.000030
     11.68273      5.06692      3.59093        -0.119589      0.088400      0.047644
     13.23198      5.07693      7.30480         0.001400      0.000282     -0.000103
     10.71653      7.88726      8.24037        -0.000478      0.000289      0.000809
      9.56675      6.47050      2.39395        -0.071431     -0.115083     -0.111392
     11.22471      6.48352      5.94211         0.000748      0.000212     -0.001444
      9.98995      7.87408      0.00000         0.028677      0.059364      0.826792
      6.28758      3.70001     10.18123        -0.006919      0.018082     -0.129270
      6.24806      6.51874     10.17454         0.005665     -0.080843     -0.001992
 -----------------------------------------------------------------------------------
    total drift:                                0.022111      0.002991      0.019121
  FORCES: max atom, RMS     0.130711    0.015537
  Number: max atom                97
  FORCE total and by dimension    0.153808    0.129270


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -555.20206502 eV

  energy  without entropy=     -555.13184660  energy(sigma->0) =     -555.17865888
 
 d Force = 0.3311388E-02[ 0.558E-03, 0.606E-02]  d Energy = 0.3353249E-02-0.419E-04
 d Force =-0.6253966E+00[-0.427E+00,-0.824E+00]  d Ewald  =-0.6226726E+00-0.272E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.2520: real time    0.2650


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:   2/  6
  Displacement:        1/  2
  Total:               3/ 12
  Warning from LATTYP: Monoclinic adjustement (A1->A3, A2->A1, A3->A2)!
  Warning from LATTYP: Got some problem with cell dimensions!
  Tried to take original basis but could not verify dimensions!
  LATTYP: Found a simple monoclinic cell.
 ALAT       =    15.6296026899
 B/A-ratio  =     1.1758992359
 C/A-ratio  =     1.7960530202
 COS(beta)  =    -0.9339475705
  
  Lattice vectors:
  
 A1 = ( -13.9654422400,  -7.0178987800,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000, -18.3788378600)
 A3 = (  27.9308844800,   2.8071595100,   0.0000000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


Analysis of constrained symmetry for selective dynamics:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The constrained configuration has the point symmetry C_1 .
 
 KPOINTS: mesh auto                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      2 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.000000  0.500000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.013426  0.044529  0.000000      1.000000
 
    WAVPRE:  cpu time    0.0640: real time    0.0646
 FEWALD executed in parallel
    FEWALD:  cpu time    0.0050: real time    0.0043
    ORTHCH:  cpu time    4.0114: real time    4.0119
     LOOP+:  cpu time  404.1906: real time  404.5088


----------------------------------------- Iteration    5(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1930: real time    0.1954
    SETDIJ:  cpu time    0.0240: real time    0.0233
     EDDAV:  cpu time   35.2286: real time   35.2328
       DOS:  cpu time    0.0010: real time    0.0009
    CHARGE:  cpu time    1.5218: real time    1.5219
    MIXING:  cpu time    0.0120: real time    0.0127
    --------------------------------------------
      LOOP:  cpu time   36.9824: real time   36.9914

 eigenvalue-minimisations  :  2400
 total energy-change (2. order) : 0.4925523E-01  (-0.5415342E+01)
 number of electron     971.9999922 magnetization 
 augmentation part      302.0548853 magnetization 

  free energy =  -0.555152809265E+03  energy without entropy=  -0.555078793400E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    5(   2)  ---------------------------------------


    POTLOK:  cpu time    0.2420: real time    0.2421
    SETDIJ:  cpu time    0.0260: real time    0.0260
    EDDIAG:  cpu time    6.9459: real time    6.9465
  RMM-DIIS:  cpu time   15.6046: real time   15.6064
    ORTHCH:  cpu time    2.8126: real time    2.8133
       DOS:  cpu time    0.0010: real time    0.0017
    CHARGE:  cpu time    1.5288: real time    1.5289
    MIXING:  cpu time    0.0120: real time    0.0117
    --------------------------------------------
      LOOP:  cpu time   27.1759: real time   27.1798

 eigenvalue-minimisations  :  2415
 total energy-change (2. order) :-0.5277783E-01  (-0.4901214E-01)
 number of electron     971.9999924 magnetization 
 augmentation part      302.0588487 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2961
  0.2961

  free energy =  -0.555205587092E+03  energy without entropy=  -0.555133643072E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    5(   3)  ---------------------------------------


    POTLOK:  cpu time    0.2370: real time    0.2375
    SETDIJ:  cpu time    0.0260: real time    0.0256
    EDDIAG:  cpu time    6.9119: real time    6.9123
  RMM-DIIS:  cpu time   14.3458: real time   14.3476
    ORTHCH:  cpu time    2.2797: real time    2.2793
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    1.3408: real time    1.3410
    MIXING:  cpu time    0.0100: real time    0.0107
    --------------------------------------------
      LOOP:  cpu time   25.1532: real time   25.1699

 eigenvalue-minimisations  :  2509
 total energy-change (2. order) : 0.2914743E-02  (-0.2191250E-02)
 number of electron     971.9999921 magnetization 
 augmentation part      302.0652538 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6305
  1.1273  0.1337

  free energy =  -0.555202672349E+03  energy without entropy=  -0.555127604051E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    5(   4)  ---------------------------------------


    POTLOK:  cpu time    0.2220: real time    0.2217
    SETDIJ:  cpu time    0.0240: real time    0.0243
    EDDIAG:  cpu time    6.2231: real time    6.2239
  RMM-DIIS:  cpu time   13.8329: real time   13.8340
    ORTHCH:  cpu time    2.4466: real time    2.4463
       DOS:  cpu time    0.0010: real time    0.0015
    CHARGE:  cpu time    1.2468: real time    1.2467
    MIXING:  cpu time    0.0130: real time    0.0132
    --------------------------------------------
      LOOP:  cpu time   24.0113: real time   24.0242

 eigenvalue-minimisations  :  2566
 total energy-change (2. order) :-0.8852105E-02  (-0.6928120E-03)
 number of electron     971.9999922 magnetization 
 augmentation part      302.0464540 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4883
  1.2274  0.1503  0.0874

  free energy =  -0.555211524454E+03  energy without entropy=  -0.555145476777E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    5(   5)  ---------------------------------------


    POTLOK:  cpu time    0.2180: real time    0.2177
    SETDIJ:  cpu time    0.0260: real time    0.0265
    EDDIAG:  cpu time    6.1741: real time    6.1741
  RMM-DIIS:  cpu time   15.9096: real time   15.9300
    ORTHCH:  cpu time    2.8276: real time    2.8284
       DOS:  cpu time    0.0020: real time    0.0012
    CHARGE:  cpu time    1.5488: real time    1.5492
    MIXING:  cpu time    0.0110: real time    0.0113
    --------------------------------------------
      LOOP:  cpu time   26.7169: real time   26.7535

 eigenvalue-minimisations  :  2478
 total energy-change (2. order) : 0.1199476E-01  (-0.2327108E-03)
 number of electron     971.9999923 magnetization 
 augmentation part      302.0550922 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5007
  1.3962  0.4100  0.1280  0.0688

  free energy =  -0.555199529692E+03  energy without entropy=  -0.555124895992E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    5(   6)  ---------------------------------------


    POTLOK:  cpu time    0.2420: real time    0.2413
    SETDIJ:  cpu time    0.0280: real time    0.0281
    EDDIAG:  cpu time    6.9399: real time    6.9404
  RMM-DIIS:  cpu time   15.6826: real time   15.6844
    ORTHCH:  cpu time    2.8006: real time    2.8007
       DOS:  cpu time    0.0020: real time    0.0016
    CHARGE:  cpu time    1.5478: real time    1.5488
    MIXING:  cpu time    0.0130: real time    0.0133
    --------------------------------------------
      LOOP:  cpu time   27.2579: real time   27.2728

 eigenvalue-minimisations  :  2425
 total energy-change (2. order) : 0.4946522E-03  (-0.1852193E-03)
 number of electron     971.9999922 magnetization 
 augmentation part      302.0496552 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5194
  1.5804  0.6801  0.1455  0.1267  0.0645

  free energy =  -0.555199035040E+03  energy without entropy=  -0.555126939037E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    5(   7)  ---------------------------------------


    POTLOK:  cpu time    0.2400: real time    0.2405
    SETDIJ:  cpu time    0.0260: real time    0.0262
    EDDIAG:  cpu time    6.9159: real time    6.9161
  RMM-DIIS:  cpu time   14.3078: real time   14.3094
    ORTHCH:  cpu time    2.4006: real time    2.4010
       DOS:  cpu time    0.0010: real time    0.0012
    CHARGE:  cpu time    1.2158: real time    1.2160
    MIXING:  cpu time    0.0120: real time    0.0122
    --------------------------------------------
      LOOP:  cpu time   25.1212: real time   25.1358

 eigenvalue-minimisations  :  2462
 total energy-change (2. order) : 0.4132576E-03  (-0.1278276E-03)
 number of electron     971.9999922 magnetization 
 augmentation part      302.0561619 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5739
  1.9536  0.9611  0.2419  0.1304  0.0648  0.0915

  free energy =  -0.555198621782E+03  energy without entropy=  -0.555125095744E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    5(   8)  ---------------------------------------


    POTLOK:  cpu time    0.2170: real time    0.2182
    SETDIJ:  cpu time    0.0250: real time    0.0248
    EDDIAG:  cpu time    6.3060: real time    6.3071
  RMM-DIIS:  cpu time   12.9040: real time   12.9050
    ORTHCH:  cpu time    2.3986: real time    2.3989
       DOS:  cpu time    0.0020: real time    0.0020
    CHARGE:  cpu time    1.4658: real time    1.4654
    MIXING:  cpu time    0.0140: real time    0.0136
    --------------------------------------------
      LOOP:  cpu time   23.3335: real time   23.3489

 eigenvalue-minimisations  :  2425
 total energy-change (2. order) : 0.6568559E-03  (-0.1085470E-03)
 number of electron     971.9999922 magnetization 
 augmentation part      302.0580068 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5567
  2.1166  1.0148  0.3036  0.1783  0.1295  0.0644  0.0897

  free energy =  -0.555197964926E+03  energy without entropy=  -0.555125103568E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    5(   9)  ---------------------------------------


    POTLOK:  cpu time    0.2310: real time    0.2314
    SETDIJ:  cpu time    0.0220: real time    0.0215
    EDDIAG:  cpu time    5.9401: real time    5.9410
  RMM-DIIS:  cpu time   15.3937: real time   15.3955
    ORTHCH:  cpu time    2.8036: real time    2.8038
       DOS:  cpu time    0.0020: real time    0.0014
    CHARGE:  cpu time    1.5538: real time    1.5540
    MIXING:  cpu time    0.0130: real time    0.0133
    --------------------------------------------
      LOOP:  cpu time   25.9611: real time   25.9758

 eigenvalue-minimisations  :  2420
 total energy-change (2. order) : 0.6017287E-03  (-0.3974796E-04)
 number of electron     971.9999922 magnetization 
 augmentation part      302.0501821 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5266
  2.1540  1.0368  0.3694  0.2260  0.1438  0.1290  0.0644  0.0896

  free energy =  -0.555197363197E+03  energy without entropy=  -0.555124444090E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    5(  10)  ---------------------------------------


    POTLOK:  cpu time    0.2430: real time    0.2427
    SETDIJ:  cpu time    0.0270: real time    0.0269
    EDDIAG:  cpu time    6.9609: real time    6.9617
  RMM-DIIS:  cpu time   15.7866: real time   15.7879
    ORTHCH:  cpu time    2.7966: real time    2.7967
       DOS:  cpu time    0.0020: real time    0.0017
    CHARGE:  cpu time    1.5378: real time    1.5385
    MIXING:  cpu time    0.0150: real time    0.0147
    --------------------------------------------
      LOOP:  cpu time   27.3698: real time   27.3844

 eigenvalue-minimisations  :  2419
 total energy-change (2. order) : 0.1361541E-03  (-0.1218074E-04)
 number of electron     971.9999922 magnetization 
 augmentation part      302.0571549 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5247
  2.1697  1.0265  0.6301  0.2982  0.1914  0.0644  0.0895  0.1311  0.1214

  free energy =  -0.555197227043E+03  energy without entropy=  -0.555123811319E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    5(  11)  ---------------------------------------


    POTLOK:  cpu time    0.2380: real time    0.2379
    SETDIJ:  cpu time    0.0260: real time    0.0267
    EDDIAG:  cpu time    6.9279: real time    6.9282
  RMM-DIIS:  cpu time   15.1767: real time   15.1778
    ORTHCH:  cpu time    2.3706: real time    2.3715
       DOS:  cpu time    0.0050: real time    0.0053
    CHARGE:  cpu time    1.2598: real time    1.2606
    MIXING:  cpu time    0.0120: real time    0.0124
    --------------------------------------------
      LOOP:  cpu time   26.0180: real time   26.0344

 eigenvalue-minimisations  :  2421
 total energy-change (2. order) : 0.1526192E-04  (-0.5072918E-05)
 number of electron     971.9999922 magnetization 
 augmentation part      302.0535982 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5596
  2.1976  1.1132  1.1132  0.3437  0.2464  0.1788  0.0644  0.0895  0.1296  0.1195

  free energy =  -0.555197211781E+03  energy without entropy=  -0.555124084602E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    5(  12)  ---------------------------------------


    POTLOK:  cpu time    0.1930: real time    0.1930
    SETDIJ:  cpu time    0.0220: real time    0.0226
    EDDIAG:  cpu time    6.0671: real time    6.0677
  RMM-DIIS:  cpu time   12.8390: real time   12.8406
    ORTHCH:  cpu time    2.4606: real time    2.4611
       DOS:  cpu time    0.0020: real time    0.0015
    CHARGE:  cpu time    1.4508: real time    1.4506
    MIXING:  cpu time    0.0140: real time    0.0145
    --------------------------------------------
      LOOP:  cpu time   23.0495: real time   23.0656

 eigenvalue-minimisations  :  2402
 total energy-change (2. order) :-0.1433642E-04  (-0.2216137E-05)
 number of electron     971.9999922 magnetization 
 augmentation part      302.0552024 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5657
  2.2466  1.5099  1.0863  0.3745  0.2742  0.1883  0.0644  0.0895  0.1428  0.1303
  0.1162

  free energy =  -0.555197226118E+03  energy without entropy=  -0.555124074176E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    5(  13)  ---------------------------------------


    POTLOK:  cpu time    0.2090: real time    0.2090
    SETDIJ:  cpu time    0.0260: real time    0.0261
    EDDIAG:  cpu time    5.9811: real time    5.9809
  RMM-DIIS:  cpu time   14.1279: real time   14.1292
    ORTHCH:  cpu time    2.8086: real time    2.8088
       DOS:  cpu time    0.0010: real time    0.0015
    CHARGE:  cpu time    1.5648: real time    1.5641
    MIXING:  cpu time    0.0190: real time    0.0190
    --------------------------------------------
      LOOP:  cpu time   24.7382: real time   24.7560

 eigenvalue-minimisations  :  2398
 total energy-change (2. order) : 0.7230643E-05  (-0.1182087E-05)
 number of electron     971.9999922 magnetization 
 augmentation part      302.0554951 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5652
  2.3293  1.7556  1.0772  0.4197  0.3055  0.2201  0.1765  0.0644  0.1301  0.1197
  0.0895  0.0952

  free energy =  -0.555197218887E+03  energy without entropy=  -0.555123854821E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    5(  14)  ---------------------------------------


    POTLOK:  cpu time    0.2390: real time    0.2387
    SETDIJ:  cpu time    0.0250: real time    0.0252
    EDDIAG:  cpu time    6.9609: real time    6.9611
  RMM-DIIS:  cpu time   14.7888: real time   14.7896
    ORTHCH:  cpu time    2.8066: real time    2.8073
       DOS:  cpu time    0.0020: real time    0.0015
    CHARGE:  cpu time    1.5398: real time    1.5401
    MIXING:  cpu time    0.0180: real time    0.0184
    --------------------------------------------
      LOOP:  cpu time   26.3800: real time   26.3950

 eigenvalue-minimisations  :  2354
 total energy-change (2. order) : 0.1168350E-04  (-0.9001340E-06)
 number of electron     971.9999922 magnetization 
 augmentation part      302.0547426 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5661
  2.4228  1.8381  1.0704  0.5336  0.3695  0.2704  0.1956  0.1658  0.0644  0.1299
  0.1183  0.0895  0.0905

  free energy =  -0.555197207204E+03  energy without entropy=  -0.555124050817E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    5(  15)  ---------------------------------------


    POTLOK:  cpu time    0.2390: real time    0.2390
    SETDIJ:  cpu time    0.0260: real time    0.0263
    EDDIAG:  cpu time    6.9309: real time    6.9511
  RMM-DIIS:  cpu time   11.3413: real time   11.3429
    ORTHCH:  cpu time    2.8096: real time    2.8096
       DOS:  cpu time    0.0020: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time   21.3508: real time   21.3854

 eigenvalue-minimisations  :  1763
 total energy-change (2. order) :-0.7095950E-06  (-0.4308172E-06)
 number of electron     971.9999922 magnetization 
 augmentation part      302.0547426 magnetization 

  free energy =  -0.555197207913E+03  energy without entropy=  -0.555123983605E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215
  (the norm of the test charge is              1.0000)
       1 -55.3367       2 -55.5255       3 -55.6164       4 -55.3371       5 -55.0054
       6 -55.6127       7 -55.7059       8 -54.7818       9 -55.3013      10 -55.5460
      11 -55.5916      12 -55.3458      13 -55.1274      14 -55.6141      15 -55.7302
      16 -54.7672      17 -55.3633      18 -55.5128      19 -55.6094      20 -55.3712
      21 -55.0130      22 -55.6383      23 -55.6976      24 -54.7946      25 -55.3508
      26 -55.5327      27 -55.6078      28 -55.3924      29 -54.9612      30 -55.6234
      31 -55.7043      32 -54.7771      33 -55.3316      34 -55.5096      35 -55.5681
      36 -55.3593      37 -56.5345      38 -55.6249      39 -55.6772      40 -54.7958
      41 -55.3513      42 -55.5231      43 -55.6288      44 -55.3605      45 -55.0158
      46 -55.6403      47 -55.7084      48 -54.7959      49 -55.3604      50 -55.5236
      51 -55.6332      52 -55.2946      53 -55.0089      54 -55.6236      55 -55.7060
      56 -54.7813      57 -55.3428      58 -55.4917      59 -55.5446      60 -55.3437
      61 -56.5277      62 -55.6530      63 -55.6434      64 -54.7928      65 -55.3450
      66 -55.5186      67 -55.6081      68 -55.3487      69 -55.0066      70 -55.6193
      71 -55.7056      72 -54.7830      73 -55.3379      74 -55.5387      75 -55.6226
      76 -55.4049      77 -55.0420      78 -55.6074      79 -55.7144      80 -54.7797
      81 -55.3307      82 -55.5092      83 -55.5498      84 -55.3521      85 -55.1053
      86 -55.6269      87 -55.6925      88 -54.7678      89 -55.3505      90 -55.5091
      91 -55.5949      92 -55.3326      93 -54.9923      94 -55.6196      95 -55.7056
      96 -54.7847      97 -74.7049      98 -74.6957
 
 
 
 E-fermi :   1.1142     XC(G=0):  -8.0038     alpha+bet : -6.7114


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -16.9272      2.00000
      2     -16.7954      2.00000
      3      -8.1800      2.00000
      4      -7.2427      2.00000
      5      -7.2244      2.00000
      6      -6.9002      2.00000
      7      -6.6673      2.00000
      8      -6.6588      2.00000
      9      -6.4691      2.00000
     10      -6.4609      2.00000
     11      -6.2275      2.00000
     12      -6.2073      2.00000
     13      -5.7171      2.00000
     14      -5.6921      2.00000
     15      -5.5951      2.00000
     16      -5.5743      2.00000
     17      -5.5617      2.00000
     18      -5.5488      2.00000
     19      -5.5078      2.00000
     20      -5.4870      2.00000
     21      -5.4701      2.00000
     22      -5.4639      2.00000
     23      -5.4518      2.00000
     24      -5.4402      2.00000
     25      -5.3802      2.00000
     26      -5.3260      2.00000
     27      -5.3025      2.00000
     28      -5.2377      2.00000
     29      -5.2304      2.00000
     30      -5.2083      2.00000
     31      -5.1212      2.00000
     32      -5.1046      2.00000
     33      -5.0807      2.00000
     34      -5.0744      2.00000
     35      -4.9801      2.00000
     36      -4.9553      2.00000
     37      -4.9259      2.00000
     38      -4.8933      2.00000
     39      -4.8749      2.00000
     40      -4.8532      2.00000
     41      -4.8461      2.00000
     42      -4.8188      2.00000
     43      -4.8072      2.00000
     44      -4.7741      2.00000
     45      -4.7676      2.00000
     46      -4.7244      2.00000
     47      -4.7031      2.00000
     48      -4.6883      2.00000
     49      -4.6796      2.00000
     50      -4.6729      2.00000
     51      -4.6639      2.00000
     52      -4.6450      2.00000
     53      -4.6368      2.00000
     54      -4.6317      2.00000
     55      -4.6198      2.00000
     56      -4.5987      2.00000
     57      -4.5898      2.00000
     58      -4.5791      2.00000
     59      -4.5552      2.00000
     60      -4.5443      2.00000
     61      -4.5276      2.00000
     62      -4.5138      2.00000
     63      -4.5126      2.00000
     64      -4.4940      2.00000
     65      -4.4916      2.00000
     66      -4.4727      2.00000
     67      -4.4710      2.00000
     68      -4.4502      2.00000
     69      -4.4459      2.00000
     70      -4.4202      2.00000
     71      -4.4129      2.00000
     72      -4.3912      2.00000
     73      -4.3803      2.00000
     74      -4.3556      2.00000
     75      -4.3428      2.00000
     76      -4.3331      2.00000
     77      -4.3097      2.00000
     78      -4.2960      2.00000
     79      -4.2834      2.00000
     80      -4.2329      2.00000
     81      -4.2198      2.00000
     82      -4.1896      2.00000
     83      -4.1855      2.00000
     84      -4.1764      2.00000
     85      -4.0860      2.00000
     86      -4.0687      2.00000
     87      -4.0624      2.00000
     88      -4.0560      2.00000
     89      -4.0373      2.00000
     90      -4.0257      2.00000
     91      -4.0193      2.00000
     92      -4.0161      2.00000
     93      -3.9951      2.00000
     94      -3.9903      2.00000
     95      -3.9666      2.00000
     96      -3.9517      2.00000
     97      -3.9485      2.00000
     98      -3.9375      2.00000
     99      -3.9347      2.00000
    100      -3.8957      2.00000
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    102      -3.8463      2.00000
    103      -3.8139      2.00000
    104      -3.8012      2.00000
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    108      -3.6893      2.00000
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    110      -3.6699      2.00000
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    112      -3.6369      2.00000
    113      -3.6173      2.00000
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    120      -3.4926      2.00000
    121      -3.4845      2.00000
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    124      -3.4399      2.00000
    125      -3.4322      2.00000
    126      -3.4302      2.00000
    127      -3.3800      2.00000
    128      -3.3624      2.00000
    129      -3.3358      2.00000
    130      -3.3040      2.00000
    131      -3.2892      2.00000
    132      -3.2764      2.00000
    133      -3.2616      2.00000
    134      -3.2486      2.00000
    135      -3.2338      2.00000
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    138      -3.1804      2.00000
    139      -3.1677      2.00000
    140      -3.1518      2.00000
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    142      -3.1314      2.00000
    143      -3.1239      2.00000
    144      -3.1168      2.00000
    145      -3.1145      2.00000
    146      -3.1042      2.00000
    147      -3.0980      2.00000
    148      -3.0675      2.00000
    149      -3.0612      2.00000
    150      -3.0524      2.00000
    151      -3.0466      2.00000
    152      -3.0359      2.00000
    153      -3.0130      2.00000
    154      -2.9774      2.00000
    155      -2.9643      2.00000
    156      -2.9634      2.00000
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    165      -2.8118      2.00000
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    170      -2.7511      2.00000
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    173      -2.7215      2.00000
    174      -2.7122      2.00000
    175      -2.7004      2.00000
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    180      -2.6409      2.00000
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    182      -2.6245      2.00000
    183      -2.6169      2.00000
    184      -2.6151      2.00000
    185      -2.6057      2.00000
    186      -2.5885      2.00000
    187      -2.5791      2.00000
    188      -2.5736      2.00000
    189      -2.5566      2.00000
    190      -2.5515      2.00000
    191      -2.5307      2.00000
    192      -2.5157      2.00000
    193      -2.5048      2.00000
    194      -2.4857      2.00000
    195      -2.4550      2.00000
    196      -2.4448      2.00000
    197      -2.4393      2.00000
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    200      -2.4101      2.00000
    201      -2.3900      2.00000
    202      -2.3806      2.00000
    203      -2.3615      2.00000
    204      -2.3520      2.00000
    205      -2.3476      2.00000
    206      -2.3464      2.00000
    207      -2.3391      2.00000
    208      -2.3339      2.00000
    209      -2.3277      2.00000
    210      -2.3193      2.00000
    211      -2.3088      2.00000
    212      -2.2950      2.00000
    213      -2.2857      2.00000
    214      -2.2762      2.00000
    215      -2.2633      2.00000
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    217      -2.2486      2.00000
    218      -2.2398      2.00000
    219      -2.2361      2.00000
    220      -2.2228      2.00000
    221      -2.2055      2.00000
    222      -2.1834      2.00000
    223      -2.1789      2.00000
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    225      -2.1655      2.00000
    226      -2.1399      2.00000
    227      -2.1377      2.00000
    228      -2.1372      2.00000
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    230      -2.1227      2.00000
    231      -2.1077      2.00000
    232      -2.0996      2.00000
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    235      -2.0818      2.00000
    236      -2.0708      2.00000
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    239      -2.0065      2.00000
    240      -1.9865      2.00000
    241      -1.9711      2.00000
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    244      -1.9518      2.00000
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    250      -1.8830      2.00000
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    255      -1.7732      2.00000
    256      -1.7621      2.00000
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    262      -1.7057      2.00000
    263      -1.7026      2.00000
    264      -1.6904      2.00000
    265      -1.6809      2.00000
    266      -1.6667      2.00000
    267      -1.6602      2.00000
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    289      -1.3323      2.00000
    290      -1.3279      2.00000
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    294      -1.2288      2.00000
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    296      -1.2156      2.00000
    297      -1.2055      2.00000
    298      -1.2035      2.00000
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    300      -1.1818      2.00000
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    302      -1.1697      2.00000
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    306      -1.0932      2.00000
    307      -1.0890      2.00000
    308      -1.0813      2.00000
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    310      -1.0683      2.00000
    311      -1.0454      2.00000
    312      -1.0390      2.00000
    313      -1.0250      2.00000
    314      -1.0235      2.00000
    315      -1.0015      2.00000
    316      -0.9946      2.00000
    317      -0.9866      2.00000
    318      -0.9597      2.00000
    319      -0.9458      2.00000
    320      -0.9422      2.00000
    321      -0.9364      2.00000
    322      -0.9286      2.00000
    323      -0.9144      2.00000
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    325      -0.9075      2.00000
    326      -0.9066      2.00000
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    333      -0.8546      2.00000
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    322      -0.9090      2.00000
    323      -0.9062      2.00000
    324      -0.8837      2.00000
    325      -0.8714      2.00000
    326      -0.8498      2.00000
    327      -0.8318      2.00000
    328      -0.8169      2.00000
    329      -0.8114      2.00000
    330      -0.7944      2.00000
    331      -0.7793      2.00000
    332      -0.7465      2.00000
    333      -0.7358      2.00000
    334      -0.7074      2.00000
    335      -0.6930      2.00000
    336      -0.6863      2.00000
    337      -0.6803      2.00000
    338      -0.6652      2.00000
    339      -0.6579      2.00000
    340      -0.6383      2.00000
    341      -0.6151      2.00000
    342      -0.6013      2.00000
    343      -0.5904      2.00000
    344      -0.5694      2.00000
    345      -0.5425      2.00000
    346      -0.5327      2.00000
    347      -0.5155      2.00000
    348      -0.4691      2.00000
    349      -0.4537      2.00000
    350      -0.4455      2.00000
    351      -0.4367      2.00000
    352      -0.4307      2.00000
    353      -0.4153      2.00000
    354      -0.4151      2.00000
    355      -0.4063      2.00000
    356      -0.3997      2.00000
    357      -0.3831      2.00000
    358      -0.3742      2.00000
    359      -0.3637      2.00000
    360      -0.3491      2.00000
    361      -0.3375      2.00000
    362      -0.3276      2.00000
    363      -0.3224      2.00000
    364      -0.3050      2.00000
    365      -0.2791      2.00000
    366      -0.2689      2.00000
    367      -0.2636      2.00000
    368      -0.2448      2.00000
    369      -0.2320      2.00000
    370      -0.2285      2.00000
    371      -0.2108      2.00000
    372      -0.2020      2.00000
    373      -0.2001      2.00000
    374      -0.1850      2.00000
    375      -0.1758      2.00000
    376      -0.1497      2.00000
    377      -0.1232      2.00000
    378      -0.1188      2.00000
    379      -0.1073      2.00000
    380      -0.0836      2.00000
    381      -0.0792      2.00000
    382      -0.0730      2.00000
    383      -0.0582      2.00000
    384      -0.0536      2.00000
    385      -0.0367      2.00000
    386      -0.0006      2.00000
    387       0.0183      2.00000
    388       0.0197      2.00000
    389       0.0283      2.00000
    390       0.0474      2.00000
    391       0.0545      2.00000
    392       0.0589      2.00000
    393       0.0632      2.00000
    394       0.0669      2.00000
    395       0.0835      2.00000
    396       0.0908      2.00000
    397       0.0937      2.00000
    398       0.1284      2.00000
    399       0.1400      2.00000
    400       0.1448      2.00000
    401       0.1860      2.00000
    402       0.2051      2.00000
    403       0.2140      2.00000
    404       0.2279      2.00000
    405       0.2314      2.00000
    406       0.2498      2.00000
    407       0.2650      2.00000
    408       0.2776      2.00000
    409       0.2972      2.00000
    410       0.3062      2.00000
    411       0.3115      2.00000
    412       0.3289      2.00000
    413       0.3367      2.00000
    414       0.3520      2.00000
    415       0.3581      2.00000
    416       0.3705      2.00000
    417       0.3730      2.00000
    418       0.3765      2.00000
    419       0.3841      2.00000
    420       0.4123      2.00000
    421       0.4209      2.00000
    422       0.4229      2.00000
    423       0.4376      2.00000
    424       0.4463      2.00000
    425       0.4505      2.00000
    426       0.4539      2.00000
    427       0.4692      2.00000
    428       0.4748      2.00000
    429       0.4824      2.00000
    430       0.4885      2.00000
    431       0.5115      2.00000
    432       0.5307      2.00000
    433       0.5386      2.00000
    434       0.5553      2.00000
    435       0.5638      2.00000
    436       0.5752      2.00000
    437       0.5824      2.00000
    438       0.5921      2.00000
    439       0.5946      2.00000
    440       0.6093      2.00000
    441       0.6301      2.00000
    442       0.6354      2.00000
    443       0.6456      2.00000
    444       0.6590      2.00000
    445       0.6641      2.00000
    446       0.6788      2.00000
    447       0.6946      2.00000
    448       0.7066      2.00000
    449       0.7096      2.00000
    450       0.7170      2.00000
    451       0.7234      2.00000
    452       0.7291      2.00000
    453       0.7388      2.00000
    454       0.7452      2.00000
    455       0.7492      2.00000
    456       0.7524      2.00000
    457       0.7701      2.00001
    458       0.7959      2.00006
    459       0.7975      2.00007
    460       0.8018      2.00009
    461       0.8156      2.00020
    462       0.8255      2.00035
    463       0.8368      2.00062
    464       0.8507      2.00124
    465       0.8602      2.00194
    466       0.8678      2.00271
    467       0.8769      2.00401
    468       0.8902      2.00682
    469       0.8996      2.00970
    470       0.9037      2.01122
    471       0.9147      2.01623
    472       0.9183      2.01818
    473       0.9297      2.02554
    474       0.9406      2.03397
    475       0.9452      2.03793
    476       0.9526      2.04462
    477       0.9576      2.04928
    478       0.9644      2.05543
    479       0.9771      2.06552
    480       0.9945      2.07067
    481       1.0157      2.04698
    482       1.0326      1.98821
    483       1.0401      1.94712
    484       1.0556      1.82752
    485       1.0634      1.74961
    486       1.0706      1.66657
    487       1.0872      1.43865
    488       1.0996      1.24506
    489       1.1074      1.11539
    490       1.1127      1.02554
    491       1.1252      0.81470
    492       1.1352      0.65322
    493       1.1376      0.61533
    494       1.1406      0.57030
    495       1.1511      0.42045
    496       1.1544      0.37719
    497       1.1614      0.29118
    498       1.1623      0.28178
    499       1.1692      0.20783
    500       1.1800      0.11174
    501       1.1832      0.08775
    502       1.1855      0.07171
    503       1.1915      0.03432
    504       1.2185     -0.05797
    505       1.2372     -0.07091
    506       1.2629     -0.05647
    507       1.2872     -0.03454
    508       1.2976     -0.02634
    509       1.3155     -0.01535
    510       1.3243     -0.01140
    511       1.3346     -0.00783
    512       1.3473     -0.00477
    513       1.3629     -0.00245
    514       1.3727     -0.00158
    515       1.3807     -0.00107
    516       1.3840     -0.00092
    517       1.3962     -0.00049
    518       1.4270     -0.00009
    519       1.4882     -0.00000
    520       1.4979     -0.00000
    521       1.6485     -0.00000
    522       1.6675     -0.00000
    523       1.7399     -0.00000
    524       1.7629     -0.00000
    525       1.8346     -0.00000
    526       1.8828     -0.00000
    527       1.9421     -0.00000
    528       2.0401     -0.00000
    529       2.0515     -0.00000
    530       2.1079     -0.00000
    531       2.2387     -0.00000
    532       2.2483     -0.00000
    533       2.3185     -0.00000
    534       2.3321     -0.00000
    535       2.4818     -0.00000
    536       2.5691     -0.00000
    537       2.6579     -0.00000
    538       2.6909     -0.00000
    539       2.7056     -0.00000
    540       2.7731     -0.00000
    541       2.7935     -0.00000
    542       2.8959     -0.00000
    543       3.3369     -0.00000
    544       3.3990     -0.00000
    545       3.4680     -0.00000
    546       3.4792     -0.00000
    547       3.5494     -0.00000
    548       3.5643     -0.00000
    549       3.6292     -0.00000
    550       3.7950     -0.00000
    551       3.9189      0.00000
    552       3.9243      0.00000
    553       3.9452      0.00000
    554       3.9730      0.00000
    555       4.0708      0.00000
    556       4.0986      0.00000
    557       4.1569      0.00000
    558       4.1742      0.00000
    559       4.2473      0.00000
    560       4.2648      0.00000
    561       4.3973      0.00000
    562       4.4185      0.00000
    563       4.5271      0.00000
    564       4.6124      0.00000
    565       4.6584      0.00000
    566       4.7484      0.00000
    567       4.9574      0.00000
    568       4.9846      0.00000
    569       5.1789      0.00000
    570       5.2277      0.00000
    571       5.3090      0.00000
    572       5.3352      0.00000
    573       5.3595      0.00000
    574       5.3614      0.00000
    575       5.3822      0.00000
    576       5.4056      0.00000
    577       5.4986      0.00000
    578       5.5254      0.00000
    579       5.5927      0.00000
    580       5.7242      0.00000
    581       5.7455      0.00000
    582       5.7836      0.00000
    583       5.7984      0.00000
    584       5.8268      0.00000
    585       5.9503      0.00000
    586       5.9545      0.00000
    587       5.9833      0.00000
    588       6.0282      0.00000
    589       6.0689      0.00000
    590       6.1117      0.00000
    591       6.1508      0.00000
    592       6.2801      0.00000
    593       6.2886      0.00000
    594       6.3025      0.00000
    595       6.3426      0.00000
    596       6.4030      0.00000
    597       6.5310      0.00000
    598       6.5841      0.00000
    599       6.6933      0.00000
    600       6.7139      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -9.893  -0.032   0.005  -0.006  -0.001   0.067   0.004  -0.001
 -0.032  -9.862  -0.002  -0.004   0.004   0.004   0.062   0.000
  0.005  -0.002  -9.827   0.008  -0.002  -0.001   0.000   0.058
 -0.006  -0.004   0.008  -9.874   0.001   0.001   0.000  -0.001
 -0.001   0.004  -0.002   0.001  -9.927   0.000  -0.000   0.000
  0.067   0.004  -0.001   0.001   0.000   0.190  -0.000   0.000
  0.004   0.062   0.000   0.000  -0.000  -0.000   0.191  -0.000
 -0.001   0.000   0.058  -0.001   0.000   0.000  -0.000   0.191
  0.001   0.000  -0.001   0.064   0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.070  -0.000   0.000  -0.000
  0.002   0.002  -0.020   0.007   0.003  -0.000  -0.000   0.002
 -0.000  -0.000   0.001  -0.000  -0.000   0.000   0.000  -0.000
  0.001   0.003   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000   0.002   0.001  -0.000  -0.000   0.000   0.001
 -0.000   0.000  -0.001   0.003   0.001   0.000  -0.000   0.000
 -0.001  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.001   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.001  -0.000  -0.001  -0.000   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.774  -0.099   0.006  -0.011  -0.004   0.001   0.080  -0.002   0.006   0.002  -0.002   0.004   0.004   0.000   0.000   0.000
 -0.099   1.732  -0.000  -0.005   0.002   0.084   0.029  -0.000   0.002  -0.000   0.002   0.005   0.004  -0.001  -0.001   0.004
  0.006  -0.000   1.839   0.050  -0.014  -0.003  -0.000  -0.044  -0.040   0.019   0.047  -0.004  -0.000   0.006  -0.002   0.000
 -0.011  -0.005   0.050   1.699   0.039   0.006   0.002  -0.039   0.075  -0.035  -0.017  -0.004   0.001   0.000  -0.001   0.000
 -0.004   0.002  -0.014   0.039   1.636   0.002  -0.001   0.018  -0.033   0.131  -0.025  -0.008  -0.000  -0.003   0.002   0.000
  0.001   0.084  -0.003   0.006   0.002   0.266   0.012   0.002  -0.004  -0.001   0.004   0.000  -0.010  -0.000  -0.000   0.001
  0.080   0.029  -0.000   0.002  -0.001   0.012   0.208   0.000  -0.002   0.001   0.002  -0.000   0.051   0.001   0.001  -0.003
 -0.002  -0.000  -0.044  -0.039   0.018   0.002   0.000   0.239  -0.008  -0.018  -0.108   0.037   0.000   0.075  -0.010  -0.000
  0.006   0.002  -0.040   0.075  -0.033  -0.004  -0.002  -0.008   0.231   0.011   0.043  -0.011  -0.001  -0.026   0.021   0.000
  0.002  -0.000   0.019  -0.035   0.131  -0.001   0.001  -0.018   0.011   0.262   0.032  -0.012   0.000  -0.016  -0.001  -0.000
 -0.002   0.002   0.047  -0.017  -0.025   0.004   0.002  -0.108   0.043   0.032   1.100  -0.353   0.000   0.033  -0.007   0.000
  0.004   0.005  -0.004  -0.004  -0.008   0.000  -0.000   0.037  -0.011  -0.012  -0.353   0.158   0.000  -0.043   0.006   0.000
  0.004   0.004  -0.000   0.001  -0.000  -0.010   0.051   0.000  -0.001   0.000   0.000   0.000   0.182  -0.000   0.000  -0.008
  0.000  -0.001   0.006   0.000  -0.003  -0.000   0.001   0.075  -0.026  -0.016   0.033  -0.043  -0.000   0.143   0.010   0.000
  0.000  -0.001  -0.002  -0.001   0.002  -0.000   0.001  -0.010   0.021  -0.001  -0.007   0.006   0.000   0.010   0.188  -0.000
  0.000   0.004   0.000   0.000   0.000   0.001  -0.003  -0.000   0.000  -0.000   0.000   0.000  -0.008   0.000  -0.000   0.000
  0.000   0.000   0.002   0.001   0.000  -0.000  -0.000  -0.004   0.001   0.001  -0.002   0.002   0.000  -0.006  -0.000   0.000
 -0.000   0.000   0.000   0.005   0.000   0.000  -0.000   0.000  -0.002   0.000   0.001  -0.000   0.000  -0.000  -0.009   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.5618: real time    1.5617
    FORLOC:  cpu time    0.0870: real time    0.0866
    FORNL :  cpu time    4.8643: real time    4.8650
    FORCOR:  cpu time    0.2550: real time    0.2555
    FORHAR:  cpu time    0.1140: real time    0.1137
    MIXING:  cpu time    0.0110: real time    0.0110
    OFIELD:  cpu time    0.0000: real time    0.0000

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     2882.04
      direct lattice vectors                 reciprocal lattice vectors
    13.965442240 -4.210739270  0.000000000     0.071605323  0.000000000  0.000000000
     0.000000000 11.228638050  0.000000000     0.026851996  0.089057996  0.000000000
     0.000000000  0.000000000 18.378837860     0.000000000  0.000000000  0.054410404

  length of vectors
    14.586428698 11.228638050 18.378837860     0.071605323  0.093018043  0.054410404


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.185E+02 0.352E+00 0.169E+04   0.186E+02 -.356E+00 -.170E+04   -.104E-01 0.236E-03 0.682E+00   0.119E-01 0.569E-02 0.432E-02
   0.108E+02 0.205E+01 -.308E+03   -.106E+02 -.206E+01 0.307E+03   -.189E+00 0.112E-01 0.301E+00   -.163E-01 0.118E-02 -.288E-01
   0.660E+01 0.607E+00 0.361E+03   -.671E+01 -.651E+00 -.361E+03   0.386E-01 0.467E-01 -.900E-01   0.279E-02 0.216E-01 -.178E-01
   0.442E+02 -.999E+00 -.168E+04   -.445E+02 0.101E+01 0.168E+04   0.318E+00 -.145E-01 -.144E+01   -.111E-01 0.920E-02 -.106E-01
   0.732E+01 0.572E+01 -.211E+04   -.739E+01 -.571E+01 0.211E+04   0.746E-01 -.836E-02 0.932E+00   -.118E-01 0.921E-03 -.999E-02
   0.879E+01 0.879E+00 0.100E+04   -.887E+01 -.924E+00 -.100E+04   -.410E-01 -.701E-01 0.618E-01   0.160E-01 0.163E-01 0.101E-01
   0.167E+02 0.479E+01 -.928E+03   -.166E+02 -.477E+01 0.928E+03   -.947E-01 -.265E-01 0.234E-01   -.142E-01 0.770E-02 -.265E-01
   0.204E+02 0.487E+00 0.213E+04   -.205E+02 -.493E+00 -.212E+04   0.526E-01 0.548E-01 -.103E+01   0.196E-01 -.342E-02 0.164E-01
   -.250E+02 0.867E-01 0.170E+04   0.252E+02 -.100E+00 -.170E+04   0.313E-01 -.599E-02 0.842E+00   -.266E-01 -.789E-02 -.505E-02
   -.893E+01 0.100E+01 -.311E+03   0.906E+01 -.100E+01 0.311E+03   -.159E+00 -.507E-02 0.261E+00   0.214E-01 0.571E-03 0.150E-02
   -.480E+01 0.732E+01 0.368E+03   0.475E+01 -.736E+01 -.368E+03   0.259E-02 -.135E-01 -.166E+00   -.296E-02 0.128E-01 -.247E-01
   -.908E+01 -.971E+01 -.168E+04   0.889E+01 0.978E+01 0.168E+04   0.163E+00 -.844E-01 -.142E+01   0.268E-01 0.123E-01 0.175E-03
   -.578E+01 0.338E+02 -.206E+04   0.590E+01 -.350E+02 0.206E+04   -.125E+00 0.123E+01 0.965E+00   0.101E-01 0.285E-02 0.369E-03
   0.104E+02 -.104E+00 0.101E+04   -.105E+02 0.104E+00 -.101E+04   -.402E-01 -.594E-01 0.434E-01   -.886E-02 0.377E-02 -.262E-01
   -.220E+01 0.868E+00 -.886E+03   0.232E+01 -.874E+00 0.886E+03   -.133E+00 -.209E-02 0.216E+00   0.108E-01 0.726E-02 -.167E-01
   0.196E+02 0.689E+00 0.212E+04   -.196E+02 -.677E+00 -.212E+04   0.588E-01 0.133E-01 -.103E+01   -.148E-01 -.819E-02 0.774E-02
   -.250E+02 0.459E+00 0.169E+04   0.251E+02 -.500E+00 -.170E+04   -.905E-02 0.164E-01 0.707E+00   0.125E-01 0.258E-02 0.191E-01
   0.338E+01 -.162E+00 -.328E+03   -.321E+01 0.146E+00 0.327E+03   -.160E+00 0.127E-01 0.218E+00   -.374E-02 0.277E-02 -.101E-01
   -.407E+01 0.186E+01 0.359E+03   0.402E+01 -.190E+01 -.358E+03   -.153E-01 0.570E-01 -.143E+00   0.149E-01 0.184E-01 0.923E-02
   0.106E+02 -.179E+01 -.171E+04   -.109E+02 0.176E+01 0.171E+04   0.242E+00 0.146E-01 -.154E+01   -.633E-02 0.100E-01 -.156E-01
   -.428E+02 -.290E+00 -.212E+04   0.428E+02 0.277E+00 0.212E+04   -.234E-01 0.525E-02 0.842E+00   0.786E-02 0.872E-02 -.117E-01
   0.183E+01 0.179E+01 0.100E+04   -.192E+01 -.181E+01 -.101E+04   -.510E-01 -.779E-01 0.932E-01   0.286E-02 0.716E-02 0.716E-02
   -.132E+02 0.205E+01 -.934E+03   0.133E+02 -.209E+01 0.934E+03   -.102E+00 0.232E-01 0.325E-01   0.122E-01 0.162E-01 -.629E-02
   0.132E+02 0.113E+00 0.212E+04   -.132E+02 -.113E+00 -.212E+04   0.523E-01 0.525E-01 -.950E+00   -.864E-02 -.107E-01 0.557E-02
   -.188E+02 0.172E+00 0.169E+04   0.189E+02 -.165E+00 -.170E+04   0.279E-01 0.166E-01 0.714E+00   0.788E-02 -.141E-01 0.665E-03
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 -----------------------------------------------------------------------------------------------
   0.673E+01 -.528E-01 0.683E+02   0.693E-12 -.352E-11 0.568E-11   -.672E+01 0.538E-01 -.681E+02   0.578E-02 0.565E-02 -.250E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.79563      0.85618      1.19698         0.121613      0.002699     -0.687002
      4.47844      0.86375      4.78817        -0.001838     -0.002747     -0.000068
      2.37243     -0.54740      3.59093        -0.073675      0.023740      0.069742
      3.91022     -0.54961      7.26487         0.002457      0.001645     -0.000620
      1.40451      2.26180      8.20801        -0.001026     -0.000293      0.000966
      0.25646      0.85618      2.39395        -0.100042     -0.098453     -0.220611
      1.92756      0.87579      5.92731         0.000459      0.000919      0.000596
      0.67965      2.25976      0.00000        -0.003034      0.045345      0.823960
      7.45078     -0.54740      1.19698         0.184844     -0.027580     -0.822362
      9.13822     -0.54115      4.78567         0.001007     -0.000456      0.000878
      7.02758     -1.95098      3.59093        -0.043878     -0.035368      0.002369
      8.61937     -1.93027      7.27920        -0.001583     -0.000628     -0.001490
      6.05630      0.77116      8.20124         0.001232     -0.019728      0.000320
      4.91160     -0.54740      2.39395        -0.098916     -0.055262     -0.241885
      6.60559     -0.53145      5.88926         0.000019     -0.000199      0.001210
      5.33480      0.85618      0.00000         0.036668      0.016841      0.838758
     12.10592     -1.95098      1.19698         0.112937     -0.022371     -0.690157
     13.77406     -1.95040      4.79434         0.000445      0.000122      0.000577
     11.68273     -3.35456      3.59093        -0.047165      0.041915      0.048379
     13.24117     -3.34856      7.29255        -0.000114     -0.000463      0.000568
     10.72722     -0.53402      8.23256        -0.001129      0.001383     -0.000580
      9.56675     -1.95098      2.39395        -0.144922     -0.099568     -0.223117
     11.24126     -1.93535      5.94161         0.000446     -0.000531      0.000367
      9.98995     -0.54740      0.00000         0.013967      0.042147      0.859714
      2.79563      3.66334      1.19698         0.139248      0.009840     -0.682059
      4.48553      3.67474      4.78755         0.000219     -0.001367     -0.000915
      2.37243      2.25976      3.59093         0.016659      0.097305     -0.013048
      3.95500      2.27454      7.23094        -0.010632     -0.001795     -0.004136
      1.42201      5.06926      8.21544         0.001931     -0.000104      0.001564
      0.25646      3.66334      2.39395        -0.107306     -0.103640     -0.201481
      1.92707      3.68134      5.93407        -0.000210     -0.001444      0.000292
      0.67965      5.06692      0.00000         0.032345      0.032631      0.860051
      7.45078      2.25976      1.19698         0.148249     -0.075945     -0.740208
      9.11395      2.26617      4.78824         0.002120     -0.001013     -0.001589
      7.02758      0.85618      3.59093        -0.032484      0.175039     -0.055679
      8.60946      0.85629      7.26080         0.003074     -0.000397      0.000016
      6.05244      3.50825      8.40966        -0.014842      0.005238     -0.116974
      4.91160      2.25976      2.39395        -0.126026     -0.054785     -0.189887
      6.56259      2.31086      5.98820        -0.001059     -0.005780     -0.005582
      5.33480      3.66334      0.00000         0.029402      0.013333      0.877061
     12.10592      0.85618      1.19698         0.071726      0.010608     -0.739032
     13.78095      0.86368      4.78941         0.000184     -0.000342     -0.000974
     11.68273     -0.54740      3.59093         0.007060      0.055686      0.005585
     13.25463     -0.53330      7.27625        -0.001470      0.001032      0.001118
     10.70891      2.26235      8.23105        -0.000958     -0.000598     -0.000563
      9.56675      0.85618      2.39395        -0.122947     -0.056615     -0.202255
     11.24206      0.87524      5.93639         0.000115     -0.001403      0.001083
      9.98995      2.25976      0.00000         0.051667      0.024725      0.845509
      2.79563      6.47050      1.19698         0.118275     -0.000178     -0.685782
      4.48801      6.46612      4.78809         0.003682      0.000748     -0.000011
      2.37243      5.06692      3.59093         0.021607      0.050244      0.007569
      4.00813      5.07267      7.27188         0.003415     -0.007603      0.000316
      1.40064      7.86932      8.20718         0.001075     -0.000755      0.001773
      0.25646      6.47050      2.39395        -0.098411     -0.070460     -0.208928
      1.92537      6.47612      5.93542         0.002700     -0.003287      0.002298
      0.67965      7.87408      0.00000         0.008408     -0.024650      0.859031
      7.45078      5.06692      1.19698         0.125115      0.018971     -0.692711
      9.08640      5.07038      4.80218         0.001594     -0.000229     -0.001238
      7.02758      3.66334      3.59093        -0.124765      0.176669      0.299990
      8.60210      3.66258      7.26325         0.000631      0.007593     -0.000620
      6.04666      6.61136      8.39578         0.004813     -0.037128      0.028518
      4.91160      5.06692      2.39395        -0.121267     -0.084332     -0.221329
      6.53327      5.08995      6.10286         0.005317     -0.004592     -0.006813
      5.33480      6.47050      0.00000         0.022037      0.048748      0.873385
     12.10592      3.66334      1.19698         0.091213     -0.010314     -0.729280
     13.77139      3.67499      4.79574         0.000714     -0.001001     -0.000238
     11.68273      2.25976      3.59093        -0.053182      0.042434      0.016966
     13.24134      2.27119      7.28155        -0.000559     -0.000325     -0.001258
     10.69001      5.06954      8.23289         0.002122     -0.000877      0.000619
      9.56675      3.66334      2.39395        -0.123130     -0.056114     -0.152286
     11.22707      3.68239      5.93783        -0.000223     -0.000166      0.001264
      9.98995      5.06692      0.00000         0.046205      0.027819      0.830205
      2.79563      9.27766      1.19698         0.139667     -0.015133     -0.659537
      4.47850      9.28807      4.78598        -0.000099      0.000538     -0.000851
      2.37243      7.87408      3.59093        -0.015175      0.034780      0.081950
      3.95250      7.87257      7.22325         0.000185      0.003182      0.000392
      1.38425     10.68552      8.20907         0.000460     -0.000516      0.000077
      0.25646      9.27766      2.39395        -0.081503     -0.060284     -0.206010
      1.91601      9.28701      5.93357        -0.001907     -0.001002      0.001175
      0.67965     10.68124      0.00000         0.042024      0.040189      0.853107
      7.45078      7.87408      1.19698         0.140208      0.076131     -0.769795
      9.11444      7.88229      4.78931         0.000391     -0.000328     -0.000585
      7.02758      6.47050      3.59093        -0.120113     -0.093837      0.339286
      8.60792      6.50450      7.25526         0.001942      0.000615     -0.000752
      6.06449      9.36448      8.20110        -0.001008     -0.001482     -0.002406
      4.91160      7.87408      2.39395        -0.096125     -0.122680     -0.233038
      6.56025      7.86547      5.98479        -0.000618      0.009749     -0.000493
      5.33480      9.27766      0.00000         0.041569      0.035472      0.844890
     12.10592      6.47050      1.19698         0.107937      0.007695     -0.720261
     13.77086      6.47815      4.79861         0.000969     -0.000373     -0.000151
     11.68273      5.06692      3.59093        -0.121678      0.089496      0.047456
     13.23198      5.07693      7.30480        -0.000936     -0.001184      0.000113
     10.71653      7.88726      8.24037         0.000994     -0.000051      0.000194
      9.56675      6.47050      2.39395        -0.074200     -0.114046     -0.112889
     11.22471      6.48352      5.94211         0.000063     -0.000012      0.000977
      9.98995      7.87408      0.00000         0.027704      0.058685      0.826595
      6.28758      3.60001     10.18123         0.020503      0.074316      0.096221
      6.24806      6.51874     10.17454         0.006517     -0.024456     -0.005516
 -----------------------------------------------------------------------------------
    total drift:                                0.017935      0.006663      0.014318
  FORCES: max atom, RMS     0.123295    0.012727
  Number: max atom                97
  FORCE total and by dimension    0.125987    0.096221


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -555.19720791 eV

  energy  without entropy=     -555.12398361  energy(sigma->0) =     -555.17279981
 
 d Force =-0.4619868E-02[-0.743E-02,-0.181E-02]  d Energy =-0.4857111E-02 0.237E-03
 d Force = 0.4092481E+01[ 0.425E+01, 0.393E+01]  d Ewald  = 0.4083555E+01 0.893E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.2210: real time    0.2351


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:   2/  6
  Displacement:        2/  2
  Total:               4/ 12
  Warning from LATTYP: Monoclinic adjustement (A1->A3, A2->A1, A3->A2)!
  Warning from LATTYP: Got some problem with cell dimensions!
  Tried to take original basis but could not verify dimensions!
  LATTYP: Found a simple monoclinic cell.
 ALAT       =    15.6296026899
 B/A-ratio  =     1.1758992359
 C/A-ratio  =     1.7960530202
 COS(beta)  =    -0.9339475705
  
  Lattice vectors:
  
 A1 = ( -13.9654422400,  -7.0178987800,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000, -18.3788378600)
 A3 = (  27.9308844800,   2.8071595100,   0.0000000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


Analysis of constrained symmetry for selective dynamics:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The constrained configuration has the point symmetry C_1 .
 
 KPOINTS: mesh auto                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      2 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.000000  0.500000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.013426  0.044529  0.000000      1.000000
 
    WAVPRE:  cpu time    0.0620: real time    0.0619
 FEWALD executed in parallel
    FEWALD:  cpu time    0.0030: real time    0.0035
    ORTHCH:  cpu time    3.8324: real time    3.8324
     LOOP+:  cpu time  401.8639: real time  402.2004


----------------------------------------- Iteration    6(   1)  ---------------------------------------


    POTLOK:  cpu time    0.2260: real time    0.2261
    SETDIJ:  cpu time    0.0250: real time    0.0246
     EDDAV:  cpu time   33.3129: real time   33.3162
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    1.5518: real time    1.5513
    MIXING:  cpu time    0.0110: real time    0.0110
    --------------------------------------------
      LOOP:  cpu time   35.1287: real time   35.1344

 eigenvalue-minimisations  :  2400
 total energy-change (2. order) : 0.5686665E-01  (-0.2653858E+01)
 number of electron     971.9999925 magnetization 
 augmentation part      302.0316158 magnetization 

  free energy =  -0.555140340552E+03  energy without entropy=  -0.555071882139E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(   2)  ---------------------------------------


    POTLOK:  cpu time    0.2420: real time    0.2417
    SETDIJ:  cpu time    0.0260: real time    0.0262
    EDDIAG:  cpu time    6.9309: real time    6.9313
  RMM-DIIS:  cpu time   15.6116: real time   15.6129
    ORTHCH:  cpu time    2.7876: real time    2.7877
       DOS:  cpu time    0.0020: real time    0.0017
    CHARGE:  cpu time    1.5658: real time    1.5663
    MIXING:  cpu time    0.0110: real time    0.0108
    --------------------------------------------
      LOOP:  cpu time   27.1769: real time   27.1816

 eigenvalue-minimisations  :  2413
 total energy-change (2. order) :-0.4575665E+00  (-0.5220030E-01)
 number of electron     971.9999917 magnetization 
 augmentation part      302.2423267 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1119
  0.1119

  free energy =  -0.555597907046E+03  energy without entropy=  -0.555508144984E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(   3)  ---------------------------------------


    POTLOK:  cpu time    0.2400: real time    0.2403
    SETDIJ:  cpu time    0.0280: real time    0.0278
    EDDIAG:  cpu time    6.9309: real time    6.9316
  RMM-DIIS:  cpu time   15.6926: real time   15.6937
    ORTHCH:  cpu time    2.7976: real time    2.7985
       DOS:  cpu time    0.0010: real time    0.0016
    CHARGE:  cpu time    1.5508: real time    1.5510
    MIXING:  cpu time    0.0120: real time    0.0116
    --------------------------------------------
      LOOP:  cpu time   27.2539: real time   27.2694

 eigenvalue-minimisations  :  2432
 total energy-change (2. order) : 0.3845230E+00  (-0.8806876E-02)
 number of electron     971.9999923 magnetization 
 augmentation part      302.0615385 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1360
  0.1360  0.1360

  free energy =  -0.555213384082E+03  energy without entropy=  -0.555156183842E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(   4)  ---------------------------------------


    POTLOK:  cpu time    0.2350: real time    0.2345
    SETDIJ:  cpu time    0.0250: real time    0.0259
    EDDIAG:  cpu time    5.9261: real time    5.9263
  RMM-DIIS:  cpu time   13.9759: real time   13.9773
    ORTHCH:  cpu time    2.4886: real time    2.4887
       DOS:  cpu time    0.0010: real time    0.0011
    CHARGE:  cpu time    1.2518: real time    1.2513
    MIXING:  cpu time    0.0110: real time    0.0116
    --------------------------------------------
      LOOP:  cpu time   23.9144: real time   23.9290

 eigenvalue-minimisations  :  2516
 total energy-change (2. order) : 0.4051286E-01  (-0.2184676E-02)
 number of electron     971.9999924 magnetization 
 augmentation part      302.0603033 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2749
  0.6077  0.1504  0.0664

  free energy =  -0.555172871218E+03  energy without entropy=  -0.555098263330E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(   5)  ---------------------------------------


    POTLOK:  cpu time    0.2170: real time    0.2170
    SETDIJ:  cpu time    0.0260: real time    0.0258
    EDDIAG:  cpu time    6.1941: real time    6.1944
  RMM-DIIS:  cpu time   13.4450: real time   13.4463
    ORTHCH:  cpu time    2.7966: real time    2.7968
       DOS:  cpu time    0.0010: real time    0.0012
    CHARGE:  cpu time    1.5508: real time    1.5502
    MIXING:  cpu time    0.0140: real time    0.0148
    --------------------------------------------
      LOOP:  cpu time   24.2463: real time   24.2646

 eigenvalue-minimisations  :  2416
 total energy-change (2. order) :-0.3998746E-02  (-0.1332588E-02)
 number of electron     971.9999923 magnetization 
 augmentation part      302.0741498 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2754
  0.7537  0.0656  0.1644  0.1178

  free energy =  -0.555176869964E+03  energy without entropy=  -0.555105843421E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(   6)  ---------------------------------------


    POTLOK:  cpu time    0.2420: real time    0.2420
    SETDIJ:  cpu time    0.0270: real time    0.0269
    EDDIAG:  cpu time    6.9309: real time    6.9317
  RMM-DIIS:  cpu time   16.0406: real time   16.0421
    ORTHCH:  cpu time    2.7986: real time    2.7993
       DOS:  cpu time    0.0020: real time    0.0016
    CHARGE:  cpu time    1.5558: real time    1.5562
    MIXING:  cpu time    0.0130: real time    0.0123
    --------------------------------------------
      LOOP:  cpu time   27.6108: real time   27.6253

 eigenvalue-minimisations  :  2461
 total energy-change (2. order) : 0.1080597E-01  (-0.4164618E-03)
 number of electron     971.9999924 magnetization 
 augmentation part      302.0764500 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3516
  1.1063  0.3485  0.1454  0.0652  0.0928

  free energy =  -0.555166063998E+03  energy without entropy=  -0.555093247807E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(   7)  ---------------------------------------


    POTLOK:  cpu time    0.2380: real time    0.2387
    SETDIJ:  cpu time    0.0280: real time    0.0278
    EDDIAG:  cpu time    6.9000: real time    6.9005
  RMM-DIIS:  cpu time   15.7276: real time   15.7289
    ORTHCH:  cpu time    2.3546: real time    2.3550
       DOS:  cpu time    0.0010: real time    0.0011
    CHARGE:  cpu time    1.2928: real time    1.2936
    MIXING:  cpu time    0.0100: real time    0.0093
    --------------------------------------------
      LOOP:  cpu time   26.5530: real time   26.5675

 eigenvalue-minimisations  :  2425
 total energy-change (2. order) : 0.1125530E-02  (-0.2517255E-03)
 number of electron     971.9999923 magnetization 
 augmentation part      302.0495112 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3997
  1.4611  0.4328  0.2037  0.1447  0.0651  0.0907

  free energy =  -0.555164938468E+03  energy without entropy=  -0.555095978759E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(   8)  ---------------------------------------


    POTLOK:  cpu time    0.2070: real time    0.2071
    SETDIJ:  cpu time    0.0220: real time    0.0215
    EDDIAG:  cpu time    5.9611: real time    5.9645
  RMM-DIIS:  cpu time   13.1790: real time   13.1802
    ORTHCH:  cpu time    2.4526: real time    2.4535
       DOS:  cpu time    0.0020: real time    0.0018
    CHARGE:  cpu time    1.4608: real time    1.4609
    MIXING:  cpu time    0.0110: real time    0.0107
    --------------------------------------------
      LOOP:  cpu time   23.2965: real time   23.3148

 eigenvalue-minimisations  :  2437
 total energy-change (2. order) : 0.1517543E-02  (-0.1628975E-03)
 number of electron     971.9999924 magnetization 
 augmentation part      302.0677546 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4653
  1.7819  0.6083  0.3997  0.1687  0.1426  0.0651  0.0904

  free energy =  -0.555163420925E+03  energy without entropy=  -0.555091463264E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(   9)  ---------------------------------------


    POTLOK:  cpu time    0.2230: real time    0.2231
    SETDIJ:  cpu time    0.0250: real time    0.0244
    EDDIAG:  cpu time    5.9731: real time    5.9736
  RMM-DIIS:  cpu time   14.8347: real time   14.8363
    ORTHCH:  cpu time    2.7836: real time    2.7836
       DOS:  cpu time    0.0010: real time    0.0012
    CHARGE:  cpu time    1.5458: real time    1.5461
    MIXING:  cpu time    0.0150: real time    0.0146
    --------------------------------------------
      LOOP:  cpu time   25.4011: real time   25.4154

 eigenvalue-minimisations  :  2448
 total energy-change (2. order) :-0.7354094E-03  (-0.1071494E-03)
 number of electron     971.9999923 magnetization 
 augmentation part      302.0495576 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4886
  2.0030  0.8719  0.4212  0.1845  0.0651  0.0903  0.1445  0.1279

  free energy =  -0.555164156334E+03  energy without entropy=  -0.555093826997E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(  10)  ---------------------------------------


    POTLOK:  cpu time    0.2370: real time    0.2365
    SETDIJ:  cpu time    0.0270: real time    0.0268
    EDDIAG:  cpu time    6.9229: real time    6.9234
  RMM-DIIS:  cpu time   15.5676: real time   15.5695
    ORTHCH:  cpu time    2.7746: real time    2.7748
       DOS:  cpu time    0.0020: real time    0.0017
    CHARGE:  cpu time    1.5548: real time    1.5547
    MIXING:  cpu time    0.0140: real time    0.0142
    --------------------------------------------
      LOOP:  cpu time   27.0999: real time   27.1144

 eigenvalue-minimisations  :  2427
 total energy-change (2. order) : 0.6647388E-03  (-0.4846732E-04)
 number of electron     971.9999924 magnetization 
 augmentation part      302.0596698 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4765
  2.0822  0.9460  0.4316  0.2410  0.0651  0.1707  0.0903  0.1428  0.1183

  free energy =  -0.555163491595E+03  energy without entropy=  -0.555092017601E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(  11)  ---------------------------------------


    POTLOK:  cpu time    0.2380: real time    0.2383
    SETDIJ:  cpu time    0.0260: real time    0.0264
    EDDIAG:  cpu time    6.9099: real time    6.9110
  RMM-DIIS:  cpu time   12.7561: real time   12.7573
    ORTHCH:  cpu time    2.4716: real time    2.4718
       DOS:  cpu time    0.0020: real time    0.0015
    CHARGE:  cpu time    1.4708: real time    1.4715
    MIXING:  cpu time    0.0160: real time    0.0156
    --------------------------------------------
      LOOP:  cpu time   23.8914: real time   23.9083

 eigenvalue-minimisations  :  2420
 total energy-change (2. order) : 0.2151077E-03  (-0.1810886E-04)
 number of electron     971.9999924 magnetization 
 augmentation part      302.0632933 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4553
  2.1199  0.9703  0.4445  0.3115  0.1786  0.0651  0.1437  0.1323  0.0903  0.0966

  free energy =  -0.555163276488E+03  energy without entropy=  -0.555092038777E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(  12)  ---------------------------------------


    POTLOK:  cpu time    0.2130: real time    0.2130
    SETDIJ:  cpu time    0.0240: real time    0.0238
    EDDIAG:  cpu time    6.0231: real time    6.0238
  RMM-DIIS:  cpu time   12.7421: real time   12.7428
    ORTHCH:  cpu time    2.4116: real time    2.4119
       DOS:  cpu time    0.0010: real time    0.0013
    CHARGE:  cpu time    1.4888: real time    1.4891
    MIXING:  cpu time    0.0160: real time    0.0159
    --------------------------------------------
      LOOP:  cpu time   22.9195: real time   22.9349

 eigenvalue-minimisations  :  2421
 total energy-change (2. order) : 0.1714906E-03  (-0.9997301E-05)
 number of electron     971.9999924 magnetization 
 augmentation part      302.0598999 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4626
  2.1432  0.9895  0.5958  0.4203  0.2510  0.1746  0.0651  0.1435  0.1253  0.0902
  0.0906

  free energy =  -0.555163104997E+03  energy without entropy=  -0.555091666913E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(  13)  ---------------------------------------


    POTLOK:  cpu time    0.1900: real time    0.1902
    SETDIJ:  cpu time    0.0200: real time    0.0196
    EDDIAG:  cpu time    6.6930: real time    6.6933
  RMM-DIIS:  cpu time   15.6316: real time   15.6334
    ORTHCH:  cpu time    2.7876: real time    2.7877
       DOS:  cpu time    0.0020: real time    0.0018
    CHARGE:  cpu time    1.5478: real time    1.5481
    MIXING:  cpu time    0.0180: real time    0.0180
    --------------------------------------------
      LOOP:  cpu time   26.8909: real time   26.9053

 eigenvalue-minimisations  :  2413
 total energy-change (2. order) :-0.1323780E-04  (-0.3532970E-05)
 number of electron     971.9999924 magnetization 
 augmentation part      302.0595615 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5204
  2.2345  1.4384  0.9691  0.4335  0.3009  0.0651  0.1875  0.1689  0.1430  0.1233
  0.0904  0.0897

  free energy =  -0.555163118235E+03  energy without entropy=  -0.555091940330E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(  14)  ---------------------------------------


    POTLOK:  cpu time    0.2400: real time    0.2399
    SETDIJ:  cpu time    0.0280: real time    0.0273
    EDDIAG:  cpu time    6.8820: real time    6.8827
  RMM-DIIS:  cpu time   14.6178: real time   14.6188
    ORTHCH:  cpu time    2.3916: real time    2.3919
       DOS:  cpu time    0.0010: real time    0.0011
    CHARGE:  cpu time    1.2658: real time    1.2655
    MIXING:  cpu time    0.0120: real time    0.0122
    --------------------------------------------
      LOOP:  cpu time   25.4381: real time   25.4530

 eigenvalue-minimisations  :  2400
 total energy-change (2. order) :-0.5220275E-04  (-0.2350842E-05)
 number of electron     971.9999924 magnetization 
 augmentation part      302.0601935 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5389
  2.3783  1.7714  0.9747  0.4284  0.3463  0.2534  0.0651  0.1825  0.1590  0.1430
  0.1232  0.0904  0.0897

  free energy =  -0.555163170437E+03  energy without entropy=  -0.555091765559E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(  15)  ---------------------------------------


    POTLOK:  cpu time    0.1910: real time    0.1917
    SETDIJ:  cpu time    0.0260: real time    0.0254
    EDDIAG:  cpu time    6.0141: real time    6.0147
  RMM-DIIS:  cpu time   13.0260: real time   13.0272
    ORTHCH:  cpu time    2.4486: real time    2.4487
       DOS:  cpu time    0.0010: real time    0.0011
    CHARGE:  cpu time    1.3368: real time    1.3367
    MIXING:  cpu time    0.0150: real time    0.0150
    --------------------------------------------
      LOOP:  cpu time   23.0595: real time   23.0738

 eigenvalue-minimisations  :  2388
 total energy-change (2. order) :-0.2357442E-04  (-0.1211753E-05)
 number of electron     971.9999924 magnetization 
 augmentation part      302.0602547 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5440
  2.4813  1.8512  0.9723  0.4694  0.4694  0.3045  0.2232  0.0651  0.1769  0.1572
  0.1429  0.1230  0.0904  0.0897

  free energy =  -0.555163194012E+03  energy without entropy=  -0.555091917167E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(  16)  ---------------------------------------


    POTLOK:  cpu time    0.1960: real time    0.1956
    SETDIJ:  cpu time    0.0210: real time    0.0217
    EDDIAG:  cpu time    6.2520: real time    6.2519
  RMM-DIIS:  cpu time   11.7722: real time   11.7739
    ORTHCH:  cpu time    2.7776: real time    2.7775
       DOS:  cpu time    0.0010: real time    0.0014
    CHARGE:  cpu time    1.5488: real time    1.5488
    MIXING:  cpu time    0.0220: real time    0.0214
    --------------------------------------------
      LOOP:  cpu time   22.5906: real time   22.6054

 eigenvalue-minimisations  :  1940
 total energy-change (2. order) :-0.2204257E-04  (-0.5564614E-06)
 number of electron     971.9999924 magnetization 
 augmentation part      302.0604568 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5562
  2.5534  1.9258  0.8922  0.8922  0.4466  0.3337  0.2628  0.0651  0.1942  0.1748
  0.1562  0.1428  0.1230  0.0904  0.0897

  free energy =  -0.555163216054E+03  energy without entropy=  -0.555091899693E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(  17)  ---------------------------------------


    POTLOK:  cpu time    0.2360: real time    0.2357
    SETDIJ:  cpu time    0.0260: real time    0.0258
    EDDIAG:  cpu time    6.9160: real time    6.9164
  RMM-DIIS:  cpu time   10.4364: real time   10.4378
    ORTHCH:  cpu time    2.7696: real time    2.7701
       DOS:  cpu time    0.0010: real time    0.0014
    CHARGE:  cpu time    1.5448: real time    1.5446
    MIXING:  cpu time    0.0180: real time    0.0188
    --------------------------------------------
      LOOP:  cpu time   21.9507: real time   21.9653

 eigenvalue-minimisations  :  1580
 total energy-change (2. order) :-0.2858744E-04  (-0.3276464E-06)
 number of electron     971.9999924 magnetization 
 augmentation part      302.0601966 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5517
  2.5745  1.9640  0.9696  0.9696  0.4408  0.3643  0.2898  0.2326  0.0651  0.1807
  0.1757  0.1429  0.1540  0.1230  0.0904  0.0897

  free energy =  -0.555163244642E+03  energy without entropy=  -0.555091941785E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(  18)  ---------------------------------------


    POTLOK:  cpu time    0.2390: real time    0.2386
    SETDIJ:  cpu time    0.0280: real time    0.0277
    EDDIAG:  cpu time    6.8680: real time    6.8690
  RMM-DIIS:  cpu time    7.3069: real time    7.3077
    ORTHCH:  cpu time    2.4016: real time    2.4012
       DOS:  cpu time    0.0010: real time    0.0016
    CHARGE:  cpu time    1.4858: real time    1.4855
    MIXING:  cpu time    0.0190: real time    0.0187
    --------------------------------------------
      LOOP:  cpu time   18.3492: real time   18.3632

 eigenvalue-minimisations  :  1415
 total energy-change (2. order) :-0.1829799E-04  (-0.1670379E-06)
 number of electron     971.9999924 magnetization 
 augmentation part      302.0602509 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5494
  2.5845  1.9942  1.0112  1.0112  0.4544  0.4544  0.3308  0.2746  0.0651  0.2098
  0.0904  0.0897  0.1230  0.1826  0.1428  0.1553  0.1650

  free energy =  -0.555163262940E+03  energy without entropy=  -0.555091946383E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(  19)  ---------------------------------------


    POTLOK:  cpu time    0.2220: real time    0.2226
    SETDIJ:  cpu time    0.0250: real time    0.0246
    EDDIAG:  cpu time    6.1961: real time    6.1970
  RMM-DIIS:  cpu time    7.8238: real time    7.8412
    ORTHCH:  cpu time    2.4806: real time    2.4807
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    1.2358: real time    1.2363
    MIXING:  cpu time    0.0210: real time    0.0204
    --------------------------------------------
      LOOP:  cpu time   18.0053: real time   18.0368

 eigenvalue-minimisations  :  1397
 total energy-change (2. order) :-0.1926546E-04  (-0.1352075E-06)
 number of electron     971.9999924 magnetization 
 augmentation part      302.0602663 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5760
  2.6077  2.1020  1.1750  1.1750  0.7508  0.4526  0.3607  0.2991  0.0651  0.2439
  0.0904  0.0897  0.1980  0.1230  0.1429  0.1755  0.1535  0.1636

  free energy =  -0.555163282205E+03  energy without entropy=  -0.555091961874E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(  20)  ---------------------------------------


    POTLOK:  cpu time    0.2110: real time    0.2108
    SETDIJ:  cpu time    0.0260: real time    0.0262
    EDDIAG:  cpu time    6.1101: real time    6.1105
  RMM-DIIS:  cpu time   10.2074: real time   10.2089
    ORTHCH:  cpu time    2.7826: real time    2.7825
       DOS:  cpu time    0.0020: real time    0.0020
    CHARGE:  cpu time    1.5568: real time    1.5563
    MIXING:  cpu time    0.0250: real time    0.0252
    --------------------------------------------
      LOOP:  cpu time   20.9208: real time   20.9358

 eigenvalue-minimisations  :  1676
 total energy-change (2. order) :-0.4088451E-04  (-0.3908586E-06)
 number of electron     971.9999924 magnetization 
 augmentation part      302.0602992 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6139
  2.8030  2.4420  1.6705  1.0740  0.8525  0.4501  0.3830  0.3183  0.2707  0.0651
  0.2203  0.0904  0.0897  0.1230  0.1819  0.1755  0.1428  0.1582  0.1524

  free energy =  -0.555163323090E+03  energy without entropy=  -0.555092000081E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(  21)  ---------------------------------------


    POTLOK:  cpu time    0.2370: real time    0.2378
    SETDIJ:  cpu time    0.0250: real time    0.0255
    EDDIAG:  cpu time    6.9169: real time    6.9175
  RMM-DIIS:  cpu time   11.7012: real time   11.7021
    ORTHCH:  cpu time    2.7586: real time    2.7587
       DOS:  cpu time    0.0020: real time    0.0018
    CHARGE:  cpu time    1.5658: real time    1.5664
    MIXING:  cpu time    0.0220: real time    0.0214
    --------------------------------------------
      LOOP:  cpu time   23.2285: real time   23.2455

 eigenvalue-minimisations  :  1795
 total energy-change (2. order) :-0.3965729E-04  (-0.5403847E-06)
 number of electron     971.9999924 magnetization 
 augmentation part      302.0603372 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6311
  3.2189  2.5228  1.7609  1.0533  0.8811  0.4457  0.4457  0.3655  0.3066  0.2507
  0.0651  0.0904  0.0897  0.2042  0.1230  0.1818  0.1704  0.1429  0.1552  0.1488

  free energy =  -0.555163362747E+03  energy without entropy=  -0.555092039129E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(  22)  ---------------------------------------


    POTLOK:  cpu time    0.2320: real time    0.2317
    SETDIJ:  cpu time    0.0270: real time    0.0271
    EDDIAG:  cpu time    6.7990: real time    6.7997
  RMM-DIIS:  cpu time    7.5609: real time    7.5609
    ORTHCH:  cpu time    2.5016: real time    2.5020
       DOS:  cpu time    0.0020: real time    0.0016
    CHARGE:  cpu time    1.4318: real time    1.4326
    MIXING:  cpu time    0.0140: real time    0.0132
    --------------------------------------------
      LOOP:  cpu time   18.5682: real time   18.5815

 eigenvalue-minimisations  :  1533
 total energy-change (2. order) :-0.1805549E-04  (-0.2366691E-06)
 number of electron     971.9999924 magnetization 
 augmentation part      302.0603284 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6501
  3.6144  2.5494  1.7971  1.0220  0.9394  0.6820  0.4569  0.3910  0.3271  0.2726
  0.0651  0.2365  0.0904  0.0897  0.2024  0.1230  0.1791  0.1689  0.1428  0.1551
  0.1478

  free energy =  -0.555163380803E+03  energy without entropy=  -0.555092061262E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(  23)  ---------------------------------------


    POTLOK:  cpu time    0.2190: real time    0.2181
    SETDIJ:  cpu time    0.0270: real time    0.0271
    EDDIAG:  cpu time    6.3070: real time    6.3082
  RMM-DIIS:  cpu time    8.1288: real time    8.1287
    ORTHCH:  cpu time    2.4476: real time    2.4484
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    1.4618: real time    1.4620
    MIXING:  cpu time    0.0140: real time    0.0133
    --------------------------------------------
      LOOP:  cpu time   18.6062: real time   18.6189

 eigenvalue-minimisations  :  1467
 total energy-change (2. order) :-0.1207768E-04  (-0.1553881E-06)
 number of electron     971.9999924 magnetization 
 augmentation part      302.0603388 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6781
  4.0954  2.5683  1.8360  1.1056  1.1056  0.8274  0.4678  0.4021  0.3725  0.3027
  0.0651  0.2611  0.0904  0.0897  0.2194  0.1230  0.1932  0.1792  0.1682  0.1429
  0.1551  0.1474

  free energy =  -0.555163392880E+03  energy without entropy=  -0.555092073172E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(  24)  ---------------------------------------


    POTLOK:  cpu time    0.1790: real time    0.1795
    SETDIJ:  cpu time    0.0220: real time    0.0219
    EDDIAG:  cpu time    6.1221: real time    6.1222
  RMM-DIIS:  cpu time    9.0696: real time    9.0707
    ORTHCH:  cpu time    2.7936: real time    2.7938
       DOS:  cpu time    0.0010: real time    0.0013
    CHARGE:  cpu time    1.5618: real time    1.5613
    MIXING:  cpu time    0.0290: real time    0.0290
    --------------------------------------------
      LOOP:  cpu time   19.7790: real time   19.7949

 eigenvalue-minimisations  :  1409
 total energy-change (2. order) :-0.8529969E-05  (-0.1230571E-06)
 number of electron     971.9999924 magnetization 
 augmentation part      302.0603146 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6960
  4.5156  2.5806  1.8723  1.2723  1.1250  0.8261  0.5487  0.4262  0.4262  0.3235
  0.2875  0.0651  0.2461  0.0904  0.0897  0.2088  0.1230  0.1902  0.1779  0.1678
  0.1429  0.1549  0.1470

  free energy =  -0.555163401410E+03  energy without entropy=  -0.555092081927E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(  25)  ---------------------------------------


    POTLOK:  cpu time    0.2380: real time    0.2388
    SETDIJ:  cpu time    0.0260: real time    0.0261
    EDDIAG:  cpu time    6.8650: real time    6.8658
  RMM-DIIS:  cpu time    8.8727: real time    8.8735
    ORTHCH:  cpu time    2.7586: real time    2.7583
       DOS:  cpu time    0.0010: real time    0.0012
    CHARGE:  cpu time    1.5528: real time    1.5526
    MIXING:  cpu time    0.0270: real time    0.0270
    --------------------------------------------
      LOOP:  cpu time   20.3419: real time   20.3567

 eigenvalue-minimisations  :  1307
 total energy-change (2. order) :-0.3942128E-05  (-0.6905373E-07)
 number of electron     971.9999924 magnetization 
 augmentation part      302.0603282 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7361
  5.1780  2.5989  1.9693  1.5699  1.1014  0.8322  0.8322  0.4432  0.4432  0.3481
  0.3087  0.2650  0.0651  0.2338  0.0904  0.0897  0.2033  0.1230  0.1825  0.1769
  0.1671  0.1429  0.1549  0.1470

  free energy =  -0.555163405352E+03  energy without entropy=  -0.555092084953E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(  26)  ---------------------------------------


    POTLOK:  cpu time    0.2370: real time    0.2378
    SETDIJ:  cpu time    0.0260: real time    0.0263
    EDDIAG:  cpu time    6.3660: real time    6.3667
  RMM-DIIS:  cpu time    7.0879: real time    7.0878
    ORTHCH:  cpu time    2.4706: real time    2.4710
       DOS:  cpu time    0.0010: real time    0.0015
    CHARGE:  cpu time    1.4648: real time    1.4642
    MIXING:  cpu time    0.0260: real time    0.0261
    --------------------------------------------
      LOOP:  cpu time   17.6793: real time   17.6940

 eigenvalue-minimisations  :  1252
 total energy-change (2. order) :-0.2972476E-05  (-0.5846320E-07)
 number of electron     971.9999924 magnetization 
 augmentation part      302.0603037 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7577
  5.7484  2.6187  2.1112  1.6960  1.1086  0.9119  0.9119  0.4489  0.4489  0.3664
  0.3195  0.2791  0.0651  0.2479  0.0904  0.0897  0.2132  0.1230  0.1933  0.1789
  0.1429  0.1687  0.1468  0.1548  0.1596

  free energy =  -0.555163408325E+03  energy without entropy=  -0.555092092448E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(  27)  ---------------------------------------


    POTLOK:  cpu time    0.2270: real time    0.2270
    SETDIJ:  cpu time    0.0260: real time    0.0259
    EDDIAG:  cpu time    5.9571: real time    5.9574
  RMM-DIIS:  cpu time    6.9999: real time    7.0006
    ORTHCH:  cpu time    2.4916: real time    2.4922
       DOS:  cpu time    0.0020: real time    0.0011
    CHARGE:  cpu time    1.2278: real time    1.2289
    MIXING:  cpu time    0.0300: real time    0.0300
    --------------------------------------------
      LOOP:  cpu time   16.9624: real time   16.9767

 eigenvalue-minimisations  :  1154
 total energy-change (2. order) :-0.1436725E-05  (-0.3778781E-07)
 number of electron     971.9999924 magnetization 
 augmentation part      302.0603233 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7578
  5.9857  2.6310  2.1937  1.7296  1.1086  0.9279  0.9279  0.4554  0.4554  0.4186
  0.3492  0.3051  0.0651  0.2671  0.2397  0.0904  0.0897  0.2080  0.1230  0.1895
  0.1786  0.1682  0.1429  0.1552  0.1507  0.1460

  free energy =  -0.555163409762E+03  energy without entropy=  -0.555092089258E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(  28)  ---------------------------------------


    POTLOK:  cpu time    0.2230: real time    0.2231
    SETDIJ:  cpu time    0.0240: real time    0.0237
    EDDIAG:  cpu time    6.0801: real time    6.0808
  RMM-DIIS:  cpu time    7.4929: real time    7.4927
    ORTHCH:  cpu time    2.7676: real time    2.7679
       DOS:  cpu time    0.0010: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   16.5885: real time   16.7086

 eigenvalue-minimisations  :   921
 total energy-change (2. order) :-0.5815673E-06  (-0.2225030E-07)
 number of electron     971.9999924 magnetization 
 augmentation part      302.0603233 magnetization 

  free energy =  -0.555163410343E+03  energy without entropy=  -0.555092091103E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215
  (the norm of the test charge is              1.0000)
       1 -55.3433       2 -55.5320       3 -55.6226       4 -55.3430       5 -55.0119
       6 -55.6181       7 -55.7127       8 -54.7879       9 -55.3060      10 -55.5520
      11 -55.5970      12 -55.3518      13 -55.1406      14 -55.6202      15 -55.7370
      16 -54.7735      17 -55.3692      18 -55.5190      19 -55.6158      20 -55.3772
      21 -55.0193      22 -55.6447      23 -55.7040      24 -54.8000      25 -55.3570
      26 -55.5391      27 -55.6140      28 -55.3991      29 -54.9673      30 -55.6295
      31 -55.7100      32 -54.7828      33 -55.3369      34 -55.5163      35 -55.5742
      36 -55.3669      37 -56.3777      38 -55.6308      39 -55.6815      40 -54.8013
      41 -55.3574      42 -55.5290      43 -55.6350      44 -55.3671      45 -55.0222
      46 -55.6467      47 -55.7149      48 -54.8017      49 -55.3665      50 -55.5286
      51 -55.6394      52 -55.2965      53 -55.0144      54 -55.6295      55 -55.7117
      56 -54.7862      57 -55.3491      58 -55.4976      59 -55.5499      60 -55.3516
      61 -56.5342      62 -55.6585      63 -55.6467      64 -54.7994      65 -55.3509
      66 -55.5255      67 -55.6143      68 -55.3544      69 -55.0125      70 -55.6250
      71 -55.7119      72 -54.7889      73 -55.3445      74 -55.5450      75 -55.6289
      76 -55.4127      77 -55.0481      78 -55.6132      79 -55.7204      80 -54.7849
      81 -55.3363      82 -55.5152      83 -55.5562      84 -55.3580      85 -55.1123
      86 -55.6333      87 -55.7000      88 -54.7745      89 -55.3557      90 -55.5155
      91 -55.6010      92 -55.3384      93 -54.9983      94 -55.6253      95 -55.7118
      96 -54.7906      97 -74.4678      98 -74.7190
 
 
 
 E-fermi :   1.1083     XC(G=0):  -8.0068     alpha+bet : -6.7114


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -16.8769      2.00000
      2     -16.4433      2.00000
      3      -8.1856      2.00000
      4      -7.2483      2.00000
      5      -7.2299      2.00000
      6      -6.9051      2.00000
      7      -6.6725      2.00000
      8      -6.6643      2.00000
      9      -6.4742      2.00000
     10      -6.4664      2.00000
     11      -6.2314      2.00000
     12      -6.2125      2.00000
     13      -5.7195      2.00000
     14      -5.6934      2.00000
     15      -5.5992      2.00000
     16      -5.5799      2.00000
     17      -5.5632      2.00000
     18      -5.5536      2.00000
     19      -5.5109      2.00000
     20      -5.4914      2.00000
     21      -5.4748      2.00000
     22      -5.4687      2.00000
     23      -5.4555      2.00000
     24      -5.4453      2.00000
     25      -5.3845      2.00000
     26      -5.3268      2.00000
     27      -5.3078      2.00000
     28      -5.2418      2.00000
     29      -5.2292      2.00000
     30      -5.2122      2.00000
     31      -5.1211      2.00000
     32      -5.1096      2.00000
     33      -5.0859      2.00000
     34      -5.0797      2.00000
     35      -4.9771      2.00000
     36      -4.9416      2.00000
     37      -4.9285      2.00000
     38      -4.8800      2.00000
     39      -4.8698      2.00000
     40      -4.8561      2.00000
     41      -4.8514      2.00000
     42      -4.8169      2.00000
     43      -4.7973      2.00000
     44      -4.7781      2.00000
     45      -4.7677      2.00000
     46      -4.7243      2.00000
     47      -4.7033      2.00000
     48      -4.6884      2.00000
     49      -4.6852      2.00000
     50      -4.6778      2.00000
     51      -4.6687      2.00000
     52      -4.6502      2.00000
     53      -4.6407      2.00000
     54      -4.6325      2.00000
     55      -4.6251      2.00000
     56      -4.6040      2.00000
     57      -4.5891      2.00000
     58      -4.5817      2.00000
     59      -4.5564      2.00000
     60      -4.5460      2.00000
     61      -4.5291      2.00000
     62      -4.5189      2.00000
     63      -4.5165      2.00000
     64      -4.4974      2.00000
     65      -4.4947      2.00000
     66      -4.4754      2.00000
     67      -4.4735      2.00000
     68      -4.4520      2.00000
     69      -4.4486      2.00000
     70      -4.4241      2.00000
     71      -4.4162      2.00000
     72      -4.3950      2.00000
     73      -4.3779      2.00000
     74      -4.3613      2.00000
     75      -4.3476      2.00000
     76      -4.3290      2.00000
     77      -4.3152      2.00000
     78      -4.2932      2.00000
     79      -4.2587      2.00000
     80      -4.2332      2.00000
     81      -4.2213      2.00000
     82      -4.1946      2.00000
     83      -4.1911      2.00000
     84      -4.1475      2.00000
     85      -4.0798      2.00000
     86      -4.0705      2.00000
     87      -4.0630      2.00000
     88      -4.0537      2.00000
     89      -4.0382      2.00000
     90      -4.0285      2.00000
     91      -4.0235      2.00000
     92      -4.0197      2.00000
     93      -3.9962      2.00000
     94      -3.9917      2.00000
     95      -3.9708      2.00000
     96      -3.9569      2.00000
     97      -3.9497      2.00000
     98      -3.9376      2.00000
     99      -3.9339      2.00000
    100      -3.9010      2.00000
    101      -3.8645      2.00000
    102      -3.8359      2.00000
    103      -3.8041      2.00000
    104      -3.8001      2.00000
    105      -3.7891      2.00000
    106      -3.7468      2.00000
    107      -3.7093      2.00000
    108      -3.6892      2.00000
    109      -3.6732      2.00000
    110      -3.6589      2.00000
    111      -3.6541      2.00000
    112      -3.6406      2.00000
    113      -3.6058      2.00000
    114      -3.6022      2.00000
    115      -3.5739      2.00000
    116      -3.5668      2.00000
    117      -3.5380      2.00000
    118      -3.5281      2.00000
    119      -3.5004      2.00000
    120      -3.4978      2.00000
    121      -3.4866      2.00000
    122      -3.4762      2.00000
    123      -3.4537      2.00000
    124      -3.4433      2.00000
    125      -3.4351      2.00000
    126      -3.4206      2.00000
    127      -3.3785      2.00000
    128      -3.3384      2.00000
    129      -3.3346      2.00000
    130      -3.3083      2.00000
    131      -3.2942      2.00000
    132      -3.2753      2.00000
    133      -3.2633      2.00000
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    274      -1.5932      2.00000
    275      -1.5617      2.00000
    276      -1.5535      2.00000
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    280      -1.5149      2.00000
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    299      -1.2549      2.00000
    300      -1.2445      2.00000
    301      -1.2372      2.00000
    302      -1.2313      2.00000
    303      -1.1776      2.00000
    304      -1.1608      2.00000
    305      -1.1539      2.00000
    306      -1.1343      2.00000
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    309      -1.0960      2.00000
    310      -1.0884      2.00000
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    384      -0.0582      2.00000
    385      -0.0419      2.00000
    386      -0.0059      2.00000
    387       0.0128      2.00000
    388       0.0147      2.00000
    389       0.0233      2.00000
    390       0.0419      2.00000
    391       0.0491      2.00000
    392       0.0534      2.00000
    393       0.0575      2.00000
    394       0.0611      2.00000
    395       0.0785      2.00000
    396       0.0856      2.00000
    397       0.0883      2.00000
    398       0.1229      2.00000
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    400       0.1399      2.00000
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    415       0.3521      2.00000
    416       0.3650      2.00000
    417       0.3674      2.00000
    418       0.3710      2.00000
    419       0.3796      2.00000
    420       0.4067      2.00000
    421       0.4151      2.00000
    422       0.4171      2.00000
    423       0.4322      2.00000
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    432       0.5249      2.00000
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    436       0.5695      2.00000
    437       0.5766      2.00000
    438       0.5862      2.00000
    439       0.5880      2.00000
    440       0.6040      2.00000
    441       0.6245      2.00000
    442       0.6302      2.00000
    443       0.6397      2.00000
    444       0.6535      2.00000
    445       0.6581      2.00000
    446       0.6727      2.00000
    447       0.6898      2.00000
    448       0.7005      2.00000
    449       0.7038      2.00000
    450       0.7111      2.00000
    451       0.7178      2.00000
    452       0.7237      2.00000
    453       0.7337      2.00000
    454       0.7393      2.00000
    455       0.7440      2.00000
    456       0.7468      2.00000
    457       0.7647      2.00001
    458       0.7889      2.00006
    459       0.7923      2.00007
    460       0.7958      2.00009
    461       0.8099      2.00020
    462       0.8196      2.00035
    463       0.8310      2.00063
    464       0.8447      2.00123
    465       0.8546      2.00196
    466       0.8614      2.00266
    467       0.8705      2.00392
    468       0.8845      2.00688
    469       0.8935      2.00963
    470       0.8978      2.01124
    471       0.9092      2.01648
    472       0.9124      2.01820
    473       0.9239      2.02563
    474       0.9343      2.03367
    475       0.9392      2.03785
    476       0.9460      2.04403
    477       0.9519      2.04947
    478       0.9582      2.05519
    479       0.9708      2.06531
    480       0.9870      2.07087
    481       1.0105      2.04550
    482       1.0264      1.98932
    483       1.0342      1.94650
    484       1.0499      1.82516
    485       1.0582      1.74156
    486       1.0643      1.67114
    487       1.0815      1.43583
    488       1.0931      1.25394
    489       1.1020      1.10698
    490       1.1070      1.02288
    491       1.1194      0.81332
    492       1.1294      0.65097
    493       1.1324      0.60476
    494       1.1351      0.56382
    495       1.1447      0.42726
    496       1.1487      0.37402
    497       1.1554      0.29250
    498       1.1564      0.28128
    499       1.1634      0.20652
    500       1.1741      0.11108
    501       1.1770      0.08964
    502       1.1810      0.06237
    503       1.1858      0.03344
    504       1.2116     -0.05647
    505       1.2304     -0.07091
    506       1.2567     -0.05673
    507       1.2807     -0.03505
    508       1.2909     -0.02687
    509       1.3095     -0.01538
    510       1.3185     -0.01136
    511       1.3278     -0.00811
    512       1.3411     -0.00482
    513       1.3554     -0.00264
    514       1.3665     -0.00159
    515       1.3752     -0.00106
    516       1.3778     -0.00093
    517       1.3880     -0.00056
    518       1.4164     -0.00012
    519       1.4779     -0.00000
    520       1.4908     -0.00000
    521       1.6423     -0.00000
    522       1.6612     -0.00000
    523       1.7343     -0.00000
    524       1.7559     -0.00000
    525       1.8292     -0.00000
    526       1.8765     -0.00000
    527       1.9371     -0.00000
    528       2.0339     -0.00000
    529       2.0457     -0.00000
    530       2.0984     -0.00000
    531       2.2280     -0.00000
    532       2.2423     -0.00000
    533       2.3105     -0.00000
    534       2.3249     -0.00000
    535       2.4676     -0.00000
    536       2.5613     -0.00000
    537       2.6520     -0.00000
    538       2.6858     -0.00000
    539       2.6981     -0.00000
    540       2.7654     -0.00000
    541       2.7844     -0.00000
    542       2.8849     -0.00000
    543       3.3317     -0.00000
    544       3.3934     -0.00000
    545       3.4620     -0.00000
    546       3.4728     -0.00000
    547       3.5437     -0.00000
    548       3.5585     -0.00000
    549       3.6235     -0.00000
    550       3.7876     -0.00000
    551       3.9145      0.00000
    552       3.9191      0.00000
    553       3.9397      0.00000
    554       3.9671      0.00000
    555       4.0655      0.00000
    556       4.0914      0.00000
    557       4.1512      0.00000
    558       4.1663      0.00000
    559       4.2412      0.00000
    560       4.2590      0.00000
    561       4.3923      0.00000
    562       4.4126      0.00000
    563       4.5114      0.00000
    564       4.6067      0.00000
    565       4.6520      0.00000
    566       4.7357      0.00000
    567       4.9518      0.00000
    568       4.9785      0.00000
    569       5.1734      0.00000
    570       5.2216      0.00000
    571       5.3045      0.00000
    572       5.3302      0.00000
    573       5.3541      0.00000
    574       5.3559      0.00000
    575       5.3768      0.00000
    576       5.3991      0.00000
    577       5.4935      0.00000
    578       5.5208      0.00000
    579       5.5887      0.00000
    580       5.7187      0.00000
    581       5.7402      0.00000
    582       5.7778      0.00000
    583       5.7927      0.00000
    584       5.8212      0.00000
    585       5.9426      0.00000
    586       5.9482      0.00000
    587       5.9780      0.00000
    588       6.0230      0.00000
    589       6.0640      0.00000
    590       6.1061      0.00000
    591       6.1444      0.00000
    592       6.2744      0.00000
    593       6.2828      0.00000
    594       6.2970      0.00000
    595       6.3357      0.00000
    596       6.3998      0.00000
    597       6.5239      0.00000
    598       6.5800      0.00000
    599       6.6862      0.00000
    600       6.7115      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -9.895  -0.032   0.005  -0.006  -0.001   0.067   0.004  -0.001
 -0.032  -9.865  -0.002  -0.004   0.004   0.004   0.063   0.000
  0.005  -0.002  -9.829   0.008  -0.002  -0.001   0.000   0.059
 -0.006  -0.004   0.008  -9.876   0.001   0.001   0.000  -0.001
 -0.001   0.004  -0.002   0.001  -9.930   0.000  -0.000   0.000
  0.067   0.004  -0.001   0.001   0.000   0.190  -0.000   0.000
  0.004   0.063   0.000   0.000  -0.000  -0.000   0.191  -0.000
 -0.001   0.000   0.059  -0.001   0.000   0.000  -0.000   0.191
  0.001   0.000  -0.001   0.064   0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.071  -0.000   0.000  -0.000
  0.002   0.002  -0.020   0.007   0.003  -0.000  -0.000   0.002
 -0.000  -0.000   0.001  -0.000  -0.000   0.000   0.000  -0.000
  0.001   0.003   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000   0.002   0.001  -0.000  -0.000   0.000   0.001
 -0.000   0.000  -0.001   0.003   0.001   0.000  -0.000   0.000
 -0.001  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.001   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.001  -0.000  -0.001  -0.000   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.774  -0.099   0.006  -0.011  -0.004   0.001   0.080  -0.002   0.006   0.002  -0.002   0.004   0.004   0.000   0.000   0.000
 -0.099   1.732  -0.000  -0.005   0.002   0.084   0.029  -0.000   0.002  -0.000   0.002   0.005   0.004  -0.001  -0.001   0.004
  0.006  -0.000   1.839   0.051  -0.014  -0.003  -0.001  -0.043  -0.040   0.019   0.047  -0.004  -0.000   0.006  -0.002   0.000
 -0.011  -0.005   0.051   1.699   0.039   0.006   0.002  -0.039   0.075  -0.035  -0.017  -0.004   0.001   0.000  -0.001   0.000
 -0.004   0.002  -0.014   0.039   1.635   0.002  -0.001   0.018  -0.033   0.131  -0.025  -0.008  -0.000  -0.003   0.002   0.000
  0.001   0.084  -0.003   0.006   0.002   0.266   0.012   0.002  -0.004  -0.001   0.004   0.000  -0.010  -0.000  -0.000   0.001
  0.080   0.029  -0.001   0.002  -0.001   0.012   0.208   0.000  -0.002   0.001   0.002  -0.000   0.051   0.001   0.001  -0.003
 -0.002  -0.000  -0.043  -0.039   0.018   0.002   0.000   0.239  -0.007  -0.018  -0.108   0.037   0.000   0.075  -0.010  -0.000
  0.006   0.002  -0.040   0.075  -0.033  -0.004  -0.002  -0.007   0.231   0.011   0.043  -0.011  -0.001  -0.026   0.021   0.000
  0.002  -0.000   0.019  -0.035   0.131  -0.001   0.001  -0.018   0.011   0.261   0.031  -0.012   0.000  -0.016  -0.001  -0.000
 -0.002   0.002   0.047  -0.017  -0.025   0.004   0.002  -0.108   0.043   0.031   1.100  -0.353  -0.000   0.033  -0.007   0.000
  0.004   0.005  -0.004  -0.004  -0.008   0.000  -0.000   0.037  -0.011  -0.012  -0.353   0.158   0.000  -0.043   0.006   0.000
  0.004   0.004  -0.000   0.001  -0.000  -0.010   0.051   0.000  -0.001   0.000  -0.000   0.000   0.182  -0.000   0.000  -0.008
  0.000  -0.001   0.006   0.000  -0.003  -0.000   0.001   0.075  -0.026  -0.016   0.033  -0.043  -0.000   0.143   0.010   0.000
  0.000  -0.001  -0.002  -0.001   0.002  -0.000   0.001  -0.010   0.021  -0.001  -0.007   0.006   0.000   0.010   0.188  -0.000
  0.000   0.004   0.000   0.000   0.000   0.001  -0.003  -0.000   0.000  -0.000   0.000   0.000  -0.008   0.000  -0.000   0.000
  0.000   0.000   0.002   0.001   0.000  -0.000  -0.000  -0.004   0.001   0.001  -0.002   0.002   0.000  -0.006  -0.000   0.000
 -0.000   0.000   0.000   0.005   0.000   0.000  -0.000   0.000  -0.002   0.000   0.001  -0.000   0.000  -0.000  -0.009   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.5418: real time    1.5420
    FORLOC:  cpu time    0.0880: real time    0.0874
    FORNL :  cpu time    5.7551: real time    5.7571
    FORCOR:  cpu time    0.2950: real time    0.2960
    FORHAR:  cpu time    0.1320: real time    0.1322
    MIXING:  cpu time    0.0300: real time    0.0294
    OFIELD:  cpu time    0.0000: real time    0.0001

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     2882.04
      direct lattice vectors                 reciprocal lattice vectors
    13.965442240 -4.210739270  0.000000000     0.071605323  0.000000000  0.000000000
     0.000000000 11.228638050  0.000000000     0.026851996  0.089057996  0.000000000
     0.000000000  0.000000000 18.378837860     0.000000000  0.000000000  0.054410404

  length of vectors
    14.586428698 11.228638050 18.378837860     0.071605323  0.093018043  0.054410404


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.185E+02 0.350E+00 0.169E+04   0.186E+02 -.353E+00 -.170E+04   -.104E-01 0.317E-02 0.681E+00   0.210E-03 0.314E-03 0.587E-03
   0.106E+02 0.190E+01 -.308E+03   -.105E+02 -.191E+01 0.308E+03   -.187E+00 0.135E-01 0.301E+00   -.164E-03 0.716E-03 -.512E-04
   0.653E+01 0.576E+00 0.361E+03   -.665E+01 -.601E+00 -.361E+03   0.377E-01 0.475E-01 -.917E-01   0.279E-04 0.625E-03 0.217E-03
   0.438E+02 -.151E+01 -.168E+04   -.441E+02 0.152E+01 0.168E+04   0.314E+00 -.151E-01 -.144E+01   -.748E-04 0.574E-03 -.129E-03
   0.691E+01 0.577E+01 -.211E+04   -.699E+01 -.576E+01 0.211E+04   0.772E-01 -.767E-02 0.936E+00   0.313E-03 -.275E-03 -.364E-03
   0.878E+01 0.887E+00 0.100E+04   -.884E+01 -.915E+00 -.100E+04   -.398E-01 -.708E-01 0.624E-01   0.232E-03 0.882E-05 0.332E-03
   0.164E+02 0.470E+01 -.928E+03   -.163E+02 -.468E+01 0.928E+03   -.945E-01 -.259E-01 0.247E-01   0.319E-03 0.305E-03 -.165E-03
   0.205E+02 0.493E+00 0.213E+04   -.205E+02 -.502E+00 -.212E+04   0.529E-01 0.537E-01 -.103E+01   -.999E-05 0.111E-03 0.112E-03
   -.250E+02 0.551E-01 0.170E+04   0.252E+02 -.782E-01 -.170E+04   0.300E-01 -.522E-02 0.843E+00   0.372E-03 0.217E-03 0.261E-03
   -.878E+01 0.871E+00 -.311E+03   0.894E+01 -.866E+00 0.311E+03   -.160E+00 -.645E-02 0.259E+00   -.558E-04 0.123E-03 -.223E-03
   -.478E+01 0.727E+01 0.368E+03   0.474E+01 -.729E+01 -.367E+03   0.191E-02 -.134E-01 -.168E+00   0.384E-03 0.403E-03 0.314E-04
   -.894E+01 -.101E+02 -.168E+04   0.878E+01 0.101E+02 0.168E+04   0.165E+00 -.852E-01 -.142E+01   -.123E-03 -.942E-04 -.649E-04
   -.604E+01 0.313E+02 -.206E+04   0.617E+01 -.325E+02 0.206E+04   -.126E+00 0.118E+01 0.949E+00   -.204E-03 0.237E-03 -.320E-03
   0.104E+02 -.147E+00 0.101E+04   -.104E+02 0.151E+00 -.101E+04   -.415E-01 -.582E-01 0.411E-01   -.407E-04 0.837E-03 0.276E-03
   -.215E+01 0.451E+00 -.887E+03   0.228E+01 -.450E+00 0.886E+03   -.133E+00 0.171E-02 0.219E+00   -.129E-03 0.518E-03 -.456E-04
   0.196E+02 0.702E+00 0.212E+04   -.196E+02 -.699E+00 -.212E+04   0.579E-01 0.135E-01 -.103E+01   -.944E-04 0.111E-03 0.765E-03
   -.250E+02 0.455E+00 0.169E+04   0.251E+02 -.493E+00 -.170E+04   -.792E-02 0.152E-01 0.707E+00   -.421E-03 0.811E-04 -.747E-04
   0.332E+01 -.168E+00 -.328E+03   -.316E+01 0.155E+00 0.327E+03   -.160E+00 0.118E-01 0.220E+00   0.413E-03 -.240E-03 0.639E-04
   -.404E+01 0.187E+01 0.358E+03   0.401E+01 -.189E+01 -.358E+03   -.148E-01 0.567E-01 -.144E+00   -.115E-03 -.531E-04 0.438E-04
   0.105E+02 -.181E+01 -.171E+04   -.108E+02 0.180E+01 0.171E+04   0.242E+00 0.134E-01 -.154E+01   0.285E-03 -.143E-03 -.131E-03
   -.426E+02 -.493E+00 -.212E+04   0.426E+02 0.487E+00 0.212E+04   -.205E-01 0.643E-02 0.844E+00   -.730E-04 -.263E-04 -.373E-04
   0.185E+01 0.177E+01 0.100E+04   -.194E+01 -.179E+01 -.101E+04   -.509E-01 -.775E-01 0.940E-01   0.154E-03 0.149E-03 -.140E-03
   -.131E+02 0.199E+01 -.934E+03   0.132E+02 -.202E+01 0.934E+03   -.103E+00 0.234E-01 0.327E-01   -.778E-05 -.183E-03 -.250E-03
   0.132E+02 0.946E-01 0.212E+04   -.132E+02 -.107E+00 -.212E+04   0.488E-01 0.544E-01 -.958E+00   0.112E-03 -.121E-03 0.162E-03
   -.188E+02 0.178E+00 0.169E+04   0.189E+02 -.184E+00 -.170E+04   0.282E-01 0.153E-01 0.716E+00   0.173E-03 -.148E-03 0.581E-03
   0.870E+01 -.162E+01 -.297E+03   -.838E+01 0.159E+01 0.296E+03   -.323E+00 0.244E-01 0.267E+00   0.449E-05 -.555E-03 -.390E-04
   0.516E+01 -.908E+00 0.363E+03   -.523E+01 0.895E+00 -.363E+03   0.921E-01 0.110E+00 -.159E+00   0.583E-03 -.342E-04 0.316E-03
   0.613E+02 0.206E+02 -.165E+04   -.618E+02 -.206E+02 0.165E+04   0.444E+00 -.431E-01 -.107E+01   -.134E-03 -.153E-03 -.608E-03
   0.152E+02 -.157E+00 -.211E+04   -.151E+02 0.869E-01 0.211E+04   -.752E-02 0.698E-01 0.106E+01   0.232E-03 -.322E-03 -.999E-04
   0.865E+01 0.419E+00 0.100E+04   -.872E+01 -.436E+00 -.100E+04   -.361E-01 -.852E-01 0.963E-01   0.275E-03 0.883E-05 0.835E-04
   0.157E+02 0.997E-01 -.928E+03   -.157E+02 -.862E-01 0.928E+03   0.832E-02 -.121E-01 0.362E-01   0.552E-03 -.598E-03 -.299E-03
   0.207E+02 -.104E-01 0.212E+04   -.207E+02 0.332E-01 -.212E+04   0.116E+00 0.934E-02 -.996E+00   -.609E-04 0.721E-04 0.985E-04
   -.251E+02 -.760E+00 0.169E+04   0.253E+02 0.648E+00 -.169E+04   0.303E-01 0.370E-01 0.732E+00   -.161E-03 -.333E-03 0.589E-03
   -.658E+01 -.825E+00 -.309E+03   0.663E+01 0.856E+00 0.309E+03   -.467E-01 -.320E-01 0.252E+00   -.281E-03 0.860E-04 0.169E-06
   -.434E+01 -.833E+01 0.367E+03   0.431E+01 0.837E+01 -.367E+03   -.743E-04 0.131E+00 -.236E+00   -.300E-03 0.355E-03 0.975E-04
   -.106E+02 0.890E+01 -.167E+04   0.104E+02 -.897E+01 0.167E+04   0.153E+00 0.671E-01 -.139E+01   -.268E-03 0.231E-03 -.187E-03
   0.169E+02 0.320E+02 -.186E+04   -.169E+02 -.326E+02 0.186E+04   0.159E+00 0.746E+00 -.218E+00   -.404E-04 -.499E-03 -.449E-03
   0.850E+01 -.105E+01 0.101E+04   -.855E+01 0.105E+01 -.101E+04   -.735E-01 -.554E-01 0.900E-01   -.236E-03 0.313E-04 0.639E-03
   -.110E+02 0.990E+01 -.911E+03   0.110E+02 -.927E+01 0.911E+03   -.169E-01 -.612E+00 -.108E+00   -.372E-03 0.644E-04 -.459E-03
   0.195E+02 0.662E+00 0.212E+04   -.195E+02 -.627E+00 -.212E+04   0.798E-01 -.216E-01 -.112E+01   -.356E-03 -.308E-03 0.836E-03
   -.249E+02 -.263E+00 0.169E+04   0.251E+02 0.265E+00 -.170E+04   -.974E-01 0.873E-02 0.675E+00   -.197E-03 -.827E-04 -.848E-04
   0.480E+01 -.531E+00 -.325E+03   -.464E+01 0.548E+00 0.324E+03   -.155E+00 -.181E-01 0.172E+00   0.958E-04 -.102E-03 -.162E-03
   -.754E+01 -.839E-01 0.360E+03   0.753E+01 0.872E-01 -.360E+03   0.204E-01 0.530E-01 -.178E+00   -.226E-03 -.453E-04 -.139E-03
   0.125E+02 0.433E+00 -.171E+04   -.128E+02 -.381E+00 0.171E+04   0.231E+00 -.523E-01 -.152E+01   0.180E-03 -.284E-03 -.136E-03
   -.521E+02 0.751E+01 -.211E+04   0.521E+02 -.754E+01 0.211E+04   0.440E-02 0.277E-01 0.870E+00   -.193E-03 0.207E-03 -.173E-03
   0.194E+01 -.169E+01 0.101E+04   -.205E+01 0.171E+01 -.101E+04   -.174E-01 -.792E-01 0.115E+00   -.612E-04 -.219E-03 -.364E-04
   -.131E+02 0.788E+00 -.932E+03   0.132E+02 -.765E+00 0.932E+03   -.124E+00 -.229E-01 0.288E-01   -.212E-03 0.129E-03 -.249E-03
   0.129E+02 0.270E+00 0.212E+04   -.129E+02 -.232E+00 -.212E+04   0.603E-01 -.115E-01 -.996E+00   0.238E-03 -.376E-03 0.258E-03
   -.187E+02 -.502E+00 0.169E+04   0.189E+02 0.460E+00 -.169E+04   -.591E-02 0.447E-01 0.716E+00   -.360E-03 -.359E-03 0.157E-03
   0.106E+02 0.798E-01 -.296E+03   -.103E+02 -.780E-01 0.295E+03   -.294E+00 -.277E-02 0.305E+00   0.578E-04 -.727E-03 0.144E-03
   0.433E+01 -.108E+01 0.363E+03   -.437E+01 0.111E+01 -.363E+03   0.604E-01 0.260E-01 -.185E+00   0.292E-03 -.564E-03 -.183E-04
   0.750E+02 0.179E+01 -.165E+04   -.757E+02 -.177E+01 0.165E+04   0.654E+00 -.104E-01 -.747E+00   0.160E-03 -.339E-03 -.381E-03
   0.603E+01 -.856E+01 -.211E+04   -.616E+01 0.840E+01 0.211E+04   0.137E+00 0.162E+00 0.920E+00   0.184E-04 0.264E-03 0.653E-04
   0.865E+01 -.145E+01 0.100E+04   -.873E+01 0.145E+01 -.100E+04   -.180E-01 -.718E-01 0.116E+00   0.787E-05 -.524E-04 -.719E-04
   0.163E+02 0.210E+00 -.927E+03   -.163E+02 -.218E+00 0.927E+03   0.101E-01 0.636E-02 0.474E-01   0.798E-04 -.247E-03 -.212E-03
   0.204E+02 -.516E+00 0.212E+04   -.204E+02 0.511E+00 -.212E+04   0.777E-01 -.204E-01 -.102E+01   -.827E-04 -.141E-03 -.316E-04
   -.254E+02 -.123E+00 0.169E+04   0.256E+02 0.109E+00 -.169E+04   -.460E-02 0.323E-01 0.709E+00   0.587E-04 -.220E-03 0.469E-03
   -.540E+01 -.906E+00 -.312E+03   0.531E+01 0.909E+00 0.311E+03   0.875E-01 -.168E-02 0.183E+00   -.435E-04 -.843E-04 0.210E-03
   -.197E+01 -.815E+01 0.357E+03   0.192E+01 0.819E+01 -.356E+03   -.715E-01 0.139E+00 -.154E-01   -.457E-03 -.385E-03 0.464E-03
   -.254E+02 0.478E+01 -.164E+04   0.257E+02 -.478E+01 0.164E+04   -.268E+00 0.362E-02 -.856E+00   -.848E-04 0.982E-04 -.301E-03
   0.150E+02 -.304E+02 -.184E+04   -.151E+02 0.311E+02 0.185E+04   0.147E+00 -.717E+00 -.451E+00   0.171E-03 0.397E-04 0.837E-04
   0.672E+01 -.290E+00 0.100E+04   -.674E+01 0.270E+00 -.101E+04   -.100E+00 -.651E-01 0.595E-01   -.332E-03 -.811E-03 0.480E-03
   -.160E+02 0.353E+01 -.956E+03   0.161E+02 -.347E+01 0.956E+03   -.407E-01 -.501E-01 -.209E+00   0.296E-05 -.221E-03 -.197E-03
   0.195E+02 -.682E+00 0.212E+04   -.195E+02 0.724E+00 -.212E+04   0.670E-01 0.676E-02 -.107E+01   -.266E-03 -.131E-03 0.292E-03
   -.247E+02 -.560E+00 0.169E+04   0.248E+02 0.544E+00 -.169E+04   -.830E-01 0.503E-02 0.705E+00   0.357E-04 -.872E-04 0.931E-04
   0.349E+01 -.330E+00 -.329E+03   -.339E+01 0.364E+00 0.329E+03   -.900E-01 -.342E-01 0.188E+00   -.217E-03 0.214E-03 -.123E-03
   -.500E+01 -.257E+01 0.359E+03   0.497E+01 0.260E+01 -.359E+03   -.204E-01 0.672E-02 -.167E+00   -.982E-04 0.423E-04 -.252E-05
   0.102E+02 0.873E+00 -.171E+04   -.105E+02 -.790E+00 0.171E+04   0.250E+00 -.840E-01 -.154E+01   -.198E-03 0.162E-03 -.155E-03
   -.605E+02 -.137E+01 -.210E+04   0.605E+02 0.132E+01 0.210E+04   0.573E-01 0.482E-01 0.972E+00   -.120E-03 0.458E-04 -.170E-03
   0.209E+01 -.275E+01 0.100E+04   -.216E+01 0.279E+01 -.100E+04   -.490E-01 -.945E-01 0.105E+00   0.663E-04 -.140E-03 0.325E-03
   -.161E+02 0.102E-01 -.927E+03   0.161E+02 0.167E-01 0.927E+03   -.445E-01 -.272E-01 0.489E-01   -.180E-03 0.191E-03 -.143E-03
   0.126E+02 -.865E-01 0.212E+04   -.126E+02 0.119E+00 -.212E+04   0.539E-01 -.564E-02 -.106E+01   0.341E-03 0.162E-03 0.145E-03
   -.184E+02 -.933E-01 0.169E+04   0.185E+02 0.611E-01 -.170E+04   0.152E-01 0.170E-01 0.704E+00   -.275E-03 0.192E-03 0.144E-03
   0.131E+02 -.377E+00 -.306E+03   -.129E+02 0.402E+00 0.306E+03   -.208E+00 -.261E-01 0.309E+00   -.104E-03 0.562E-03 0.144E-03
   0.510E+01 -.269E+00 0.361E+03   -.517E+01 0.290E+00 -.361E+03   0.493E-01 0.127E-01 -.948E-01   -.312E-03 -.253E-04 -.588E-04
   0.619E+02 -.205E+02 -.164E+04   -.624E+02 0.206E+02 0.164E+04   0.492E+00 -.434E-01 -.105E+01   0.277E-03 -.455E-04 0.200E-03
   -.779E+00 0.347E+00 -.212E+04   0.697E+00 -.379E+00 0.212E+04   0.832E-01 0.301E-01 0.775E+00   0.483E-04 0.330E-03 -.151E-03
   0.889E+01 -.486E+00 0.100E+04   -.891E+01 0.483E+00 -.100E+04   -.560E-01 -.566E-01 0.110E+00   -.573E-04 0.332E-04 0.180E-03
   0.164E+02 -.110E+01 -.929E+03   -.163E+02 0.108E+01 0.929E+03   -.625E-01 0.182E-01 0.379E-01   -.158E-03 0.533E-03 -.725E-04
   0.202E+02 0.824E-01 0.213E+04   -.202E+02 -.436E-01 -.212E+04   0.101E+00 0.158E-02 -.102E+01   -.592E-04 -.426E-04 0.136E-04
   -.252E+02 0.777E+00 0.169E+04   0.253E+02 -.695E+00 -.169E+04   -.803E-02 -.727E-02 0.730E+00   0.602E-03 0.340E-03 0.136E-03
   -.707E+01 0.726E+00 -.309E+03   0.714E+01 -.753E+00 0.309E+03   -.702E-01 0.279E-01 0.236E+00   0.186E-03 -.129E-03 -.330E-04
   -.271E+01 0.710E+01 0.357E+03   0.269E+01 -.713E+01 -.356E+03   -.987E-01 -.595E-01 0.347E-01   0.223E-03 -.373E-03 0.399E-03
   -.255E+02 -.378E+01 -.164E+04   0.259E+02 0.385E+01 0.164E+04   -.318E+00 -.704E-01 -.805E+00   -.156E-03 -.248E-03 -.748E-04
   -.620E+01 -.322E+02 -.206E+04   0.631E+01 0.333E+02 0.206E+04   -.110E+00 -.112E+01 0.953E+00   -.274E-04 -.259E-04 0.235E-05
   0.905E+01 0.901E+00 0.101E+04   -.907E+01 -.940E+00 -.101E+04   -.733E-01 -.833E-01 0.553E-01   -.139E-03 -.572E-04 0.113E-03
   -.123E+02 -.840E+01 -.909E+03   0.124E+02 0.783E+01 0.909E+03   -.351E-01 0.562E+00 -.585E-01   0.193E-03 -.303E-03 0.335E-03
   0.197E+02 -.577E+00 0.212E+04   -.196E+02 0.601E+00 -.212E+04   0.347E-01 0.125E-01 -.970E+00   0.380E-04 0.332E-03 0.161E-03
   -.247E+02 0.295E+00 0.169E+04   0.248E+02 -.335E+00 -.169E+04   -.218E-01 0.492E-01 0.698E+00   -.161E-03 0.871E-04 0.821E-04
   0.374E+01 0.156E+01 -.331E+03   -.362E+01 -.159E+01 0.331E+03   -.123E+00 0.284E-01 0.149E+00   0.993E-04 0.130E-03 0.824E-04
   -.123E+01 -.130E+01 0.357E+03   0.118E+01 0.132E+01 -.357E+03   -.716E-01 0.694E-01 -.952E-01   -.131E-04 0.560E-04 0.197E-03
   0.974E+01 0.134E+01 -.172E+04   -.998E+01 -.132E+01 0.172E+04   0.234E+00 -.189E-01 -.152E+01   -.116E-03 0.263E-03 -.138E-03
   -.525E+02 -.729E+01 -.211E+04   0.524E+02 0.722E+01 0.211E+04   0.517E-01 0.695E-01 0.953E+00   0.574E-05 -.227E-03 -.428E-04
   0.211E+01 0.216E+01 0.100E+04   -.216E+01 -.220E+01 -.100E+04   -.201E-01 -.735E-01 0.148E+00   0.295E-03 0.208E-03 0.202E-03
   -.166E+02 0.100E+01 -.928E+03   0.167E+02 -.990E+00 0.928E+03   -.919E-01 -.931E-02 0.469E-01   -.524E-04 -.139E-03 -.134E-03
   0.128E+02 -.215E+00 0.212E+04   -.129E+02 0.219E+00 -.212E+04   0.849E-01 0.528E-01 -.993E+00   0.227E-03 0.338E-03 0.728E-04
   -.248E+02 0.449E+02 -.121E+04   0.283E+02 -.424E+02 0.124E+04   -.365E+01 -.259E+01 -.283E+02   0.166E-04 0.125E-04 -.132E-03
   -.217E+02 -.479E+02 -.123E+04   0.251E+02 0.458E+02 0.126E+04   -.337E+01 0.205E+01 -.302E+02   0.231E-04 0.128E-04 -.277E-03
 -----------------------------------------------------------------------------------------------
   0.633E+01 0.486E+00 0.659E+02   0.590E-12 -.360E-11 0.659E-11   -.632E+01 -.479E+00 -.659E+02   0.833E-06 -.156E-03 0.371E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.79563      0.85618      1.19698         0.120720      0.001291     -0.687452
      4.47844      0.86375      4.78817        -0.000280      0.002341      0.000715
      2.37243     -0.54740      3.59093        -0.075719      0.022993      0.068817
      3.91022     -0.54961      7.26487        -0.000277     -0.002622     -0.002508
      1.40451      2.26180      8.20801         0.002124      0.000225     -0.000460
      0.25646      0.85618      2.39395        -0.099569     -0.099244     -0.221098
      1.92756      0.87579      5.92731        -0.000106      0.001695      0.001044
      0.67965      2.25976      0.00000        -0.003865      0.045060      0.823501
      7.45078     -0.54740      1.19698         0.185084     -0.028197     -0.826009
      9.13822     -0.54115      4.78567         0.000851     -0.001080     -0.000392
      7.02758     -1.95098      3.59093        -0.043695     -0.033841      0.002876
      8.61937     -1.93027      7.27920         0.000343     -0.000301     -0.000169
      6.05630      0.77116      8.20124         0.000855      0.031994      0.015930
      4.91160     -0.54740      2.39395        -0.097981     -0.053856     -0.241818
      6.60559     -0.53145      5.88926        -0.002979      0.002305      0.003969
      5.33480      0.85618      0.00000         0.036695      0.016938      0.838370
     12.10592     -1.95098      1.19698         0.113914     -0.021928     -0.689536
     13.77406     -1.95040      4.79434        -0.000022     -0.001117      0.000036
     11.68273     -3.35456      3.59093        -0.047810      0.041269      0.047643
     13.24117     -3.34856      7.29255        -0.000442      0.000332      0.000632
     10.72722     -0.53402      8.23256         0.000107     -0.000485      0.000432
      9.56675     -1.95098      2.39395        -0.145424     -0.099145     -0.222665
     11.24126     -1.93535      5.94161        -0.000846     -0.000376      0.000298
      9.98995     -0.54740      0.00000         0.012998      0.041830      0.858999
      2.79563      3.66334      1.19698         0.139377      0.008579     -0.681168
      4.48553      3.67474      4.78755        -0.001603     -0.000160      0.000624
      2.37243      2.25976      3.59093         0.015739      0.097529     -0.013298
      3.95500      2.27454      7.23094         0.002628     -0.000985      0.010449
      1.42201      5.06926      8.21544         0.001769     -0.000961     -0.000383
      0.25646      3.66334      2.39395        -0.107066     -0.102551     -0.200324
      1.92707      3.68134      5.93407         0.001564      0.000797     -0.001614
      0.67965      5.06692      0.00000         0.032194      0.032130      0.859973
      7.45078      2.25976      1.19698         0.148845     -0.075950     -0.740115
      9.11395      2.26617      4.78824        -0.001627     -0.001706      0.001847
      7.02758      0.85618      3.59093        -0.032719      0.173269     -0.055610
      8.60946      0.85629      7.26080        -0.003714      0.001151      0.000445
      6.05244      3.50825      8.40966         0.205625      0.086553      1.322278
      4.91160      2.25976      2.39395        -0.123752     -0.055615     -0.188779
      6.56259      2.31086      5.98820        -0.002224      0.011232      0.011326
      5.33480      3.66334      0.00000         0.030019      0.012975      0.875535
     12.10592      0.85618      1.19698         0.073942      0.010530     -0.737309
     13.78095      0.86368      4.78941         0.000299     -0.000706      0.001551
     11.68273     -0.54740      3.59093         0.006750      0.056213      0.005093
     13.25463     -0.53330      7.27625         0.001049     -0.000428      0.001793
     10.70891      2.26235      8.23105         0.000447     -0.000715     -0.001087
      9.56675      0.85618      2.39395        -0.123025     -0.057299     -0.203117
     11.24206      0.87524      5.93639         0.000001     -0.000065     -0.000415
      9.98995      2.25976      0.00000         0.051330      0.025958      0.847123
      2.79563      6.47050      1.19698         0.116512      0.002019     -0.686398
      4.48801      6.46612      4.78809        -0.000862     -0.001777      0.002069
      2.37243      5.06692      3.59093         0.021719      0.052702      0.006413
      4.00813      5.07267      7.27188        -0.002309      0.000980      0.001032
      1.40064      7.86932      8.20718         0.000802      0.000865      0.001626
      0.25646      6.47050      2.39395        -0.099914     -0.068557     -0.208188
      1.92537      6.47612      5.93542        -0.000861     -0.001139      0.000255
      0.67965      7.87408      0.00000         0.007713     -0.025293      0.858527
      7.45078      5.06692      1.19698         0.123888      0.018279     -0.691771
      9.08640      5.07038      4.80218        -0.000194      0.000474      0.001028
      7.02758      3.66334      3.59093        -0.122593      0.177557      0.299577
      8.60210      3.66258      7.26325        -0.013179     -0.000840      0.008425
      6.04666      6.61136      8.39578         0.006515     -0.034779      0.030392
      4.91160      5.06692      2.39395        -0.119213     -0.085322     -0.219574
      6.53327      5.08995      6.10286         0.001681      0.002749      0.003866
      5.33480      6.47050      0.00000         0.022747      0.048653      0.872581
     12.10592      3.66334      1.19698         0.089461     -0.010591     -0.728357
     13.77139      3.67499      4.79574         0.001466      0.000031     -0.000784
     11.68273      2.25976      3.59093        -0.053867      0.041979      0.014735
     13.24134      2.27119      7.28155         0.000251     -0.001555      0.000283
     10.69001      5.06954      8.23289         0.002453     -0.000017      0.000583
      9.56675      3.66334      2.39395        -0.124461     -0.057058     -0.153962
     11.22707      3.68239      5.93783         0.002688     -0.000185      0.000407
      9.98995      5.06692      0.00000         0.047636      0.026946      0.829657
      2.79563      9.27766      1.19698         0.139677     -0.015151     -0.660628
      4.47850      9.28807      4.78598        -0.000505     -0.000183      0.000053
      2.37243      7.87408      3.59093        -0.016857      0.034192      0.082483
      3.95250      7.87257      7.22325         0.000473     -0.001943      0.002332
      1.38425     10.68552      8.20907         0.000746     -0.001593      0.000495
      0.25646      9.27766      2.39395        -0.080741     -0.059920     -0.204991
      1.91601      9.28701      5.93357         0.001213     -0.001044      0.000895
      0.67965     10.68124      0.00000         0.041017      0.040198      0.852900
      7.45078      7.87408      1.19698         0.138622      0.074455     -0.768324
      9.11444      7.88229      4.78931         0.000330      0.000270      0.000651
      7.02758      6.47050      3.59093        -0.116353     -0.092349      0.335540
      8.60792      6.50450      7.25526         0.000805     -0.000511     -0.003641
      6.06449      9.36448      8.20110        -0.000808     -0.000450     -0.004741
      4.91160      7.87408      2.39395        -0.094698     -0.122030     -0.230968
      6.56025      7.86547      5.98479         0.000902     -0.003401      0.004492
      5.33480      9.27766      0.00000         0.042737      0.036271      0.846088
     12.10592      6.47050      1.19698         0.107604      0.008630     -0.720030
     13.77086      6.47815      4.79861         0.001008     -0.000126      0.000518
     11.68273      5.06692      3.59093        -0.118757      0.087000      0.048018
     13.23198      5.07693      7.30480         0.000142     -0.000671      0.000350
     10.71653      7.88726      8.24037         0.000590      0.000348      0.000641
      9.56675      6.47050      2.39395        -0.073472     -0.115159     -0.112742
     11.22471      6.48352      5.94211        -0.001009      0.000837      0.000279
      9.98995      7.87408      0.00000         0.028066      0.057089      0.827653
      6.28758      3.65001     10.23123        -0.183246     -0.042551     -1.405668
      6.24806      6.51874     10.17454         0.003913     -0.054180     -0.020050
 -----------------------------------------------------------------------------------
    total drift:                                0.012674      0.007498      0.014364
  FORCES: max atom, RMS     1.418200    0.143379
  Number: max atom                97
  FORCE total and by dimension    1.419382    1.405668


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -555.16341034 eV

  energy  without entropy=     -555.09209110  energy(sigma->0) =     -555.13963726
 
 d Force =-0.3194205E-01[-0.724E-01, 0.853E-02]  d Energy =-0.3379757E-01 0.186E-02
 d Force = 0.6038595E+02[ 0.597E+02, 0.611E+02]  d Ewald  = 0.6038595E+02-0.828E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.2720: real time    0.2841


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:   3/  6
  Displacement:        1/  2
  Total:               5/ 12
  Warning from LATTYP: Monoclinic adjustement (A1->A3, A2->A1, A3->A2)!
  Warning from LATTYP: Got some problem with cell dimensions!
  Tried to take original basis but could not verify dimensions!
  LATTYP: Found a simple monoclinic cell.
 ALAT       =    15.6296026899
 B/A-ratio  =     1.1758992359
 C/A-ratio  =     1.7960530202
 COS(beta)  =    -0.9339475705
  
  Lattice vectors:
  
 A1 = ( -13.9654422400,  -7.0178987800,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000, -18.3788378600)
 A3 = (  27.9308844800,   2.8071595100,   0.0000000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


Analysis of constrained symmetry for selective dynamics:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The constrained configuration has the point symmetry C_1 .
 
 KPOINTS: mesh auto                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      2 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.000000  0.500000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.013426  0.044529  0.000000      1.000000
 
    WAVPRE:  cpu time    0.0650: real time    0.0657
 FEWALD executed in parallel
    FEWALD:  cpu time    0.0040: real time    0.0039
    ORTHCH:  cpu time    4.5683: real time    4.5687
     LOOP+:  cpu time  656.4802: real time  657.0847


----------------------------------------- Iteration    7(   1)  ---------------------------------------


    POTLOK:  cpu time    0.2440: real time    0.2454
    SETDIJ:  cpu time    0.0260: real time    0.0259
     EDDAV:  cpu time   34.2088: real time   34.2121
       DOS:  cpu time    0.0010: real time    0.0009
    CHARGE:  cpu time    1.4788: real time    1.4788
    MIXING:  cpu time    0.0100: real time    0.0097
    --------------------------------------------
      LOOP:  cpu time   35.9705: real time   35.9769

 eigenvalue-minimisations  :  2400
 total energy-change (2. order) : 0.2638212E-01  (-0.5426893E+01)
 number of electron     971.9999921 magnetization 
 augmentation part      302.1045405 magnetization 

  free energy =  -0.555137027643E+03  energy without entropy=  -0.555060444335E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(   2)  ---------------------------------------


    POTLOK:  cpu time    0.2290: real time    0.2293
    SETDIJ:  cpu time    0.0250: real time    0.0254
    EDDIAG:  cpu time    6.5750: real time    6.5749
  RMM-DIIS:  cpu time   14.7938: real time   14.7959
    ORTHCH:  cpu time    2.6186: real time    2.6192
       DOS:  cpu time    0.0010: real time    0.0013
    CHARGE:  cpu time    1.4788: real time    1.4789
    MIXING:  cpu time    0.0120: real time    0.0119
    --------------------------------------------
      LOOP:  cpu time   25.7351: real time   25.7399

 eigenvalue-minimisations  :  2413
 total energy-change (2. order) :-0.1283743E+01  (-0.1708123E+00)
 number of electron     971.9999930 magnetization 
 augmentation part      301.8485758 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1598
  0.1598

  free energy =  -0.556420770689E+03  energy without entropy=  -0.556391633955E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(   3)  ---------------------------------------


    POTLOK:  cpu time    0.2270: real time    0.2264
    SETDIJ:  cpu time    0.0240: real time    0.0247
    EDDIAG:  cpu time    6.5490: real time    6.5499
  RMM-DIIS:  cpu time   14.7008: real time   14.7025
    ORTHCH:  cpu time    2.6316: real time    2.6309
       DOS:  cpu time    0.0010: real time    0.0013
    CHARGE:  cpu time    1.5088: real time    1.5089
    MIXING:  cpu time    0.0100: real time    0.0100
    --------------------------------------------
      LOOP:  cpu time   25.6541: real time   25.6680

 eigenvalue-minimisations  :  2418
 total energy-change (2. order) : 0.9166533E+00  (-0.2377741E-01)
 number of electron     971.9999925 magnetization 
 augmentation part      302.0710008 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1229
  0.1363  0.1095

  free energy =  -0.555504117425E+03  energy without entropy=  -0.555432836330E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(   4)  ---------------------------------------


    POTLOK:  cpu time    0.2290: real time    0.2289
    SETDIJ:  cpu time    0.0250: real time    0.0253
    EDDIAG:  cpu time    6.5850: real time    6.5861
  RMM-DIIS:  cpu time   15.2717: real time   15.2891
    ORTHCH:  cpu time    2.6166: real time    2.6173
       DOS:  cpu time    0.0020: real time    0.0015
    CHARGE:  cpu time    1.3378: real time    1.3382
    MIXING:  cpu time    0.0120: real time    0.0125
    --------------------------------------------
      LOOP:  cpu time   26.0790: real time   26.1119

 eigenvalue-minimisations  :  2480
 total energy-change (2. order) : 0.3258164E+00  (-0.7261410E-02)
 number of electron     971.9999923 magnetization 
 augmentation part      302.0417428 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2279
  0.3575  0.2580  0.0683

  free energy =  -0.555178301016E+03  energy without entropy=  -0.555112228642E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1830: real time    0.1835
    SETDIJ:  cpu time    0.0220: real time    0.0219
    EDDIAG:  cpu time    4.9892: real time    4.9905
  RMM-DIIS:  cpu time   12.2101: real time   12.3111
    ORTHCH:  cpu time    2.4626: real time    2.4628
       DOS:  cpu time    0.0020: real time    0.0017
    CHARGE:  cpu time    1.2138: real time    1.2143
    MIXING:  cpu time    0.0090: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time   21.0928: real time   21.2100

 eigenvalue-minimisations  :  2485
 total energy-change (2. order) :-0.1111975E-01  (-0.2804659E-02)
 number of electron     971.9999923 magnetization 
 augmentation part      302.0299829 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2841
  0.7381  0.2245  0.0666  0.1070

  free energy =  -0.555189420764E+03  energy without entropy=  -0.555119826708E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(   6)  ---------------------------------------


    POTLOK:  cpu time    0.1910: real time    0.1912
    SETDIJ:  cpu time    0.0230: real time    0.0231
    EDDIAG:  cpu time    5.9351: real time    5.9354
  RMM-DIIS:  cpu time   13.4450: real time   13.4457
    ORTHCH:  cpu time    2.5256: real time    2.5260
       DOS:  cpu time    0.0020: real time    0.0016
    CHARGE:  cpu time    1.2998: real time    1.2999
    MIXING:  cpu time    0.0100: real time    0.0099
    --------------------------------------------
      LOOP:  cpu time   23.4324: real time   23.4464

 eigenvalue-minimisations  :  2419
 total energy-change (2. order) : 0.1911561E-01  (-0.1714497E-02)
 number of electron     971.9999922 magnetization 
 augmentation part      302.0240787 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3306
  1.0329  0.2547  0.2057  0.0661  0.0936

  free energy =  -0.555170305152E+03  energy without entropy=  -0.555101487767E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(   7)  ---------------------------------------


    POTLOK:  cpu time    0.2140: real time    0.2137
    SETDIJ:  cpu time    0.0240: real time    0.0240
    EDDIAG:  cpu time    6.2930: real time    6.2929
  RMM-DIIS:  cpu time   13.1570: real time   13.1586
    ORTHCH:  cpu time    2.5596: real time    2.5599
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    1.3778: real time    1.3782
    MIXING:  cpu time    0.0110: real time    0.0119
    --------------------------------------------
      LOOP:  cpu time   23.6384: real time   23.6543

 eigenvalue-minimisations  :  2418
 total energy-change (2. order) : 0.1046205E-01  (-0.7806249E-03)
 number of electron     971.9999923 magnetization 
 augmentation part      302.0676180 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4099
  1.4896  0.4270  0.2194  0.1661  0.0660  0.0911

  free energy =  -0.555159843101E+03  energy without entropy=  -0.555084954593E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(   8)  ---------------------------------------


    POTLOK:  cpu time    0.2160: real time    0.2160
    SETDIJ:  cpu time    0.0250: real time    0.0254
    EDDIAG:  cpu time    6.3030: real time    6.3039
  RMM-DIIS:  cpu time   13.3170: real time   13.3182
    ORTHCH:  cpu time    2.5606: real time    2.5607
       DOS:  cpu time    0.0020: real time    0.0014
    CHARGE:  cpu time    1.3778: real time    1.3779
    MIXING:  cpu time    0.0110: real time    0.0109
    --------------------------------------------
      LOOP:  cpu time   23.8144: real time   23.8288

 eigenvalue-minimisations  :  2440
 total energy-change (2. order) : 0.3816273E-04  (-0.4875072E-03)
 number of electron     971.9999922 magnetization 
 augmentation part      302.0284400 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4556
  1.9540  0.5182  0.2325  0.1934  0.0660  0.0907  0.1340

  free energy =  -0.555159804939E+03  energy without entropy=  -0.555088645073E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(   9)  ---------------------------------------


    POTLOK:  cpu time    0.2180: real time    0.2179
    SETDIJ:  cpu time    0.0240: real time    0.0247
    EDDIAG:  cpu time    6.1431: real time    6.1428
  RMM-DIIS:  cpu time   13.9569: real time   13.9593
    ORTHCH:  cpu time    2.4186: real time    2.4185
       DOS:  cpu time    0.0010: real time    0.0016
    CHARGE:  cpu time    1.3748: real time    1.3750
    MIXING:  cpu time    0.0140: real time    0.0136
    --------------------------------------------
      LOOP:  cpu time   24.1513: real time   24.1687

 eigenvalue-minimisations  :  2460
 total energy-change (2. order) : 0.2692608E-02  (-0.3669427E-03)
 number of electron     971.9999923 magnetization 
 augmentation part      302.0535019 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4816
  2.2141  0.5992  0.3546  0.2232  0.1804  0.0661  0.0905  0.1249

  free energy =  -0.555157112330E+03  energy without entropy=  -0.555084752239E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(  10)  ---------------------------------------


    POTLOK:  cpu time    0.2180: real time    0.2177
    SETDIJ:  cpu time    0.0250: real time    0.0251
    EDDIAG:  cpu time    6.2740: real time    6.2749
  RMM-DIIS:  cpu time   13.3280: real time   13.3290
    ORTHCH:  cpu time    2.5616: real time    2.5614
       DOS:  cpu time    0.0010: real time    0.0009
    CHARGE:  cpu time    1.3798: real time    1.3804
    MIXING:  cpu time    0.0130: real time    0.0131
    --------------------------------------------
      LOOP:  cpu time   23.8014: real time   23.8179

 eigenvalue-minimisations  :  2425
 total energy-change (2. order) : 0.4691901E-03  (-0.1726381E-03)
 number of electron     971.9999922 magnetization 
 augmentation part      302.0513928 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4722
  2.2392  0.6912  0.4518  0.2331  0.2007  0.0661  0.1570  0.0904  0.1199

  free energy =  -0.555156643140E+03  energy without entropy=  -0.555084832723E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(  11)  ---------------------------------------


    POTLOK:  cpu time    0.2160: real time    0.2170
    SETDIJ:  cpu time    0.0250: real time    0.0250
    EDDIAG:  cpu time    6.2780: real time    6.2778
  RMM-DIIS:  cpu time   13.5159: real time   13.5173
    ORTHCH:  cpu time    2.5616: real time    2.5625
       DOS:  cpu time    0.0010: real time    0.0014
    CHARGE:  cpu time    1.3878: real time    1.3876
    MIXING:  cpu time    0.0130: real time    0.0135
    --------------------------------------------
      LOOP:  cpu time   24.0004: real time   24.0184

 eigenvalue-minimisations  :  2452
 total energy-change (2. order) : 0.2493191E-03  (-0.5848434E-04)
 number of electron     971.9999923 magnetization 
 augmentation part      302.0464538 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4572
  2.2169  0.8169  0.5080  0.2631  0.2155  0.1729  0.0661  0.1254  0.0905  0.0964

  free energy =  -0.555156393821E+03  energy without entropy=  -0.555083461482E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(  12)  ---------------------------------------


    POTLOK:  cpu time    0.2080: real time    0.2085
    SETDIJ:  cpu time    0.0250: real time    0.0245
    EDDIAG:  cpu time    6.1381: real time    6.1386
  RMM-DIIS:  cpu time   13.0430: real time   13.0443
    ORTHCH:  cpu time    2.3816: real time    2.3816
       DOS:  cpu time    0.0010: real time    0.0018
    CHARGE:  cpu time    1.4308: real time    1.4309
    MIXING:  cpu time    0.0120: real time    0.0119
    --------------------------------------------
      LOOP:  cpu time   23.2405: real time   23.2577

 eigenvalue-minimisations  :  2410
 total energy-change (2. order) : 0.7430701E-03  (-0.3120304E-04)
 number of electron     971.9999923 magnetization 
 augmentation part      302.0487207 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4520
  2.1830  0.9231  0.5529  0.3438  0.2223  0.2101  0.1674  0.0661  0.1227  0.0900
  0.0910

  free energy =  -0.555155650751E+03  energy without entropy=  -0.555083413701E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(  13)  ---------------------------------------


    POTLOK:  cpu time    0.2170: real time    0.2177
    SETDIJ:  cpu time    0.0250: real time    0.0245
    EDDIAG:  cpu time    5.9321: real time    5.9328
  RMM-DIIS:  cpu time   14.7038: real time   14.7049
    ORTHCH:  cpu time    2.8046: real time    2.8049
       DOS:  cpu time    0.0020: real time    0.0016
    CHARGE:  cpu time    1.5528: real time    1.5531
    MIXING:  cpu time    0.0190: real time    0.0189
    --------------------------------------------
      LOOP:  cpu time   25.2562: real time   25.2720

 eigenvalue-minimisations  :  2415
 total energy-change (2. order) : 0.1004855E-03  (-0.1167924E-04)
 number of electron     971.9999923 magnetization 
 augmentation part      302.0482240 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4758
  2.1721  1.1673  0.7082  0.4527  0.2708  0.2133  0.1941  0.1619  0.0661  0.1228
  0.0906  0.0900

  free energy =  -0.555155550265E+03  energy without entropy=  -0.555083316450E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(  14)  ---------------------------------------


    POTLOK:  cpu time    0.2410: real time    0.2413
    SETDIJ:  cpu time    0.0260: real time    0.0260
    EDDIAG:  cpu time    6.9579: real time    6.9586
  RMM-DIIS:  cpu time   15.6536: real time   15.6547
    ORTHCH:  cpu time    2.7916: real time    2.7920
       DOS:  cpu time    0.0020: real time    0.0017
    CHARGE:  cpu time    1.5398: real time    1.5396
    MIXING:  cpu time    0.0160: real time    0.0164
    --------------------------------------------
      LOOP:  cpu time   27.2279: real time   27.2805

 eigenvalue-minimisations  :  2408
 total energy-change (2. order) :-0.3623783E-04  (-0.5553344E-05)
 number of electron     971.9999923 magnetization 
 augmentation part      302.0486777 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5144
  2.2150  1.6940  0.8212  0.4841  0.3267  0.2222  0.2222  0.0661  0.1757  0.1571
  0.1225  0.0906  0.0899

  free energy =  -0.555155586503E+03  energy without entropy=  -0.555083527146E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(  15)  ---------------------------------------


    POTLOK:  cpu time    0.2370: real time    0.2367
    SETDIJ:  cpu time    0.0290: real time    0.0291
    EDDIAG:  cpu time    6.9449: real time    6.9453
  RMM-DIIS:  cpu time   15.4766: real time   15.4790
    ORTHCH:  cpu time    2.7846: real time    2.7847
       DOS:  cpu time    0.0010: real time    0.0015
    CHARGE:  cpu time    1.5478: real time    1.5480
    MIXING:  cpu time    0.0180: real time    0.0173
    --------------------------------------------
      LOOP:  cpu time   27.0389: real time   27.0539

 eigenvalue-minimisations  :  2403
 total energy-change (2. order) :-0.4131444E-04  (-0.3516660E-05)
 number of electron     971.9999923 magnetization 
 augmentation part      302.0489880 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5394
  2.3445  1.9796  0.8730  0.5165  0.4397  0.2688  0.2296  0.2042  0.0661  0.1730
  0.1535  0.1225  0.0906  0.0899

  free energy =  -0.555155627818E+03  energy without entropy=  -0.555083371139E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(  16)  ---------------------------------------


    POTLOK:  cpu time    0.2360: real time    0.2362
    SETDIJ:  cpu time    0.0270: real time    0.0269
    EDDIAG:  cpu time    5.8601: real time    5.8606
  RMM-DIIS:  cpu time   13.3510: real time   13.3521
    ORTHCH:  cpu time    2.4636: real time    2.4643
       DOS:  cpu time    0.0010: real time    0.0011
    CHARGE:  cpu time    1.2898: real time    1.2897
    MIXING:  cpu time    0.0160: real time    0.0155
    --------------------------------------------
      LOOP:  cpu time   23.2445: real time   23.2593

 eigenvalue-minimisations  :  2400
 total energy-change (2. order) :-0.3718719E-04  (-0.2107686E-05)
 number of electron     971.9999923 magnetization 
 augmentation part      302.0492083 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5536
  2.3909  2.1474  0.9054  0.7064  0.4757  0.3223  0.2377  0.2283  0.0661  0.1964
  0.1717  0.1524  0.1225  0.0906  0.0899

  free energy =  -0.555155665005E+03  energy without entropy=  -0.555083410591E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(  17)  ---------------------------------------


    POTLOK:  cpu time    0.1980: real time    0.1979
    SETDIJ:  cpu time    0.0250: real time    0.0258
    EDDIAG:  cpu time    6.2540: real time    6.2536
  RMM-DIIS:  cpu time   13.3740: real time   13.3756
    ORTHCH:  cpu time    2.8266: real time    2.8263
       DOS:  cpu time    0.0010: real time    0.0018
    CHARGE:  cpu time    1.5698: real time    1.5695
    MIXING:  cpu time    0.0180: real time    0.0177
    --------------------------------------------
      LOOP:  cpu time   24.2663: real time   24.2816

 eigenvalue-minimisations  :  2368
 total energy-change (2. order) :-0.4006919E-04  (-0.9605144E-06)
 number of electron     971.9999923 magnetization 
 augmentation part      302.0484667 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5540
  2.3225  2.3225  0.8966  0.8966  0.4748  0.3744  0.2490  0.2490  0.0661  0.1948
  0.1948  0.1673  0.1522  0.1225  0.0906  0.0899

  free energy =  -0.555155705074E+03  energy without entropy=  -0.555083578185E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(  18)  ---------------------------------------


    POTLOK:  cpu time    0.2390: real time    0.2394
    SETDIJ:  cpu time    0.0270: real time    0.0269
    EDDIAG:  cpu time    6.9439: real time    6.9443
  RMM-DIIS:  cpu time   11.0453: real time   11.0466
    ORTHCH:  cpu time    2.8156: real time    2.8168
       DOS:  cpu time    0.0010: real time    0.0013
    CHARGE:  cpu time    1.5658: real time    1.5660
    MIXING:  cpu time    0.0230: real time    0.0228
    --------------------------------------------
      LOOP:  cpu time   22.6626: real time   22.6776

 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.3315098E-04  (-0.4166717E-06)
 number of electron     971.9999923 magnetization 
 augmentation part      302.0483425 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5591
  2.3733  2.3733  0.9888  0.9888  0.4691  0.4691  0.2800  0.2800  0.0661  0.2095
  0.2095  0.0906  0.0899  0.1225  0.1517  0.1713  0.1708

  free energy =  -0.555155738225E+03  energy without entropy=  -0.555083571174E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(  19)  ---------------------------------------


    POTLOK:  cpu time    0.2370: real time    0.2382
    SETDIJ:  cpu time    0.0280: real time    0.0275
    EDDIAG:  cpu time    6.9569: real time    6.9579
  RMM-DIIS:  cpu time   10.2834: real time   10.2843
    ORTHCH:  cpu time    2.8016: real time    2.8012
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    1.5558: real time    1.5561
    MIXING:  cpu time    0.0230: real time    0.0228
    --------------------------------------------
      LOOP:  cpu time   21.8877: real time   21.9018

 eigenvalue-minimisations  :  1603
 total energy-change (2. order) :-0.4149289E-04  (-0.3505589E-06)
 number of electron     971.9999923 magnetization 
 augmentation part      302.0482267 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5802
  2.4762  2.4762  1.1543  1.1543  0.5708  0.4974  0.3333  0.2850  0.0661  0.2233
  0.2233  0.0906  0.0899  0.1225  0.1936  0.1732  0.1516  0.1614

  free energy =  -0.555155779718E+03  energy without entropy=  -0.555083630495E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(  20)  ---------------------------------------


    POTLOK:  cpu time    0.2410: real time    0.2407
    SETDIJ:  cpu time    0.0270: real time    0.0267
    EDDIAG:  cpu time    6.9219: real time    6.9226
  RMM-DIIS:  cpu time   12.0352: real time   12.0366
    ORTHCH:  cpu time    2.2877: real time    2.2874
       DOS:  cpu time    0.0030: real time    0.0032
    CHARGE:  cpu time    1.2308: real time    1.2312
    MIXING:  cpu time    0.0170: real time    0.0171
    --------------------------------------------
      LOOP:  cpu time   22.7645: real time   22.7803

 eigenvalue-minimisations  :  1917
 total energy-change (2. order) :-0.6449586E-04  (-0.5807724E-06)
 number of electron     971.9999923 magnetization 
 augmentation part      302.0484917 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6176
  2.9288  2.5110  1.6502  1.0525  0.6856  0.4804  0.3963  0.3025  0.2577  0.0661
  0.2232  0.2093  0.0906  0.0899  0.1225  0.1883  0.1718  0.1513  0.1567

  free energy =  -0.555155844214E+03  energy without entropy=  -0.555083678314E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(  21)  ---------------------------------------


    POTLOK:  cpu time    0.2000: real time    0.2017
    SETDIJ:  cpu time    0.0220: real time    0.0217
    EDDIAG:  cpu time    6.0871: real time    6.0877
  RMM-DIIS:  cpu time   10.4564: real time   10.4569
    ORTHCH:  cpu time    2.4736: real time    2.4744
       DOS:  cpu time    0.0010: real time    0.0016
    CHARGE:  cpu time    1.4368: real time    1.4373
    MIXING:  cpu time    0.0210: real time    0.0206
    --------------------------------------------
      LOOP:  cpu time   20.6989: real time   20.7151

 eigenvalue-minimisations  :  1924
 total energy-change (2. order) :-0.6060838E-04  (-0.6241699E-06)
 number of electron     971.9999923 magnetization 
 augmentation part      302.0485423 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6443
  3.5245  2.4690  1.8403  1.0354  0.7793  0.4735  0.4735  0.3192  0.2879  0.0661
  0.2291  0.2291  0.0906  0.0899  0.1225  0.1991  0.1835  0.1681  0.1545  0.1505

  free energy =  -0.555155904822E+03  energy without entropy=  -0.555083728830E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(  22)  ---------------------------------------


    POTLOK:  cpu time    0.2210: real time    0.2213
    SETDIJ:  cpu time    0.0270: real time    0.0266
    EDDIAG:  cpu time    6.0231: real time    6.0242
  RMM-DIIS:  cpu time    9.1536: real time    9.1554
    ORTHCH:  cpu time    2.8086: real time    2.8098
       DOS:  cpu time    0.0010: real time    0.0014
    CHARGE:  cpu time    1.5578: real time    1.5575
    MIXING:  cpu time    0.0270: real time    0.0272
    --------------------------------------------
      LOOP:  cpu time   19.8220: real time   19.8365

 eigenvalue-minimisations  :  1565
 total energy-change (2. order) :-0.3238683E-04  (-0.2949214E-06)
 number of electron     971.9999923 magnetization 
 augmentation part      302.0485706 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6611
  3.8984  2.4731  1.9259  0.9765  0.9765  0.5185  0.5185  0.3568  0.3247  0.0661
  0.2538  0.2364  0.0906  0.0899  0.2043  0.2043  0.1225  0.1747  0.1687  0.1530
  0.1499

  free energy =  -0.555155937209E+03  energy without entropy=  -0.555083745877E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(  23)  ---------------------------------------


    POTLOK:  cpu time    0.2390: real time    0.2386
    SETDIJ:  cpu time    0.0270: real time    0.0271
    EDDIAG:  cpu time    6.9449: real time    6.9453
  RMM-DIIS:  cpu time    9.3826: real time    9.3838
    ORTHCH:  cpu time    2.7976: real time    2.7980
       DOS:  cpu time    0.0030: real time    0.0022
    CHARGE:  cpu time    1.5368: real time    1.5374
    MIXING:  cpu time    0.0250: real time    0.0252
    --------------------------------------------
      LOOP:  cpu time   20.9568: real time   20.9723

 eigenvalue-minimisations  :  1443
 total energy-change (2. order) :-0.1971048E-04  (-0.1536669E-06)
 number of electron     971.9999923 magnetization 
 augmentation part      302.0485609 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6830
  4.2168  2.5074  1.9934  1.1212  1.1212  0.6165  0.5153  0.4281  0.3376  0.2838
  0.0661  0.2478  0.0906  0.0899  0.1225  0.2207  0.2098  0.1944  0.1740  0.1666
  0.1527  0.1495

  free energy =  -0.555155956919E+03  energy without entropy=  -0.555083769661E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(  24)  ---------------------------------------


    POTLOK:  cpu time    0.2410: real time    0.2409
    SETDIJ:  cpu time    0.0260: real time    0.0254
    EDDIAG:  cpu time    6.9409: real time    6.9414
  RMM-DIIS:  cpu time    9.4056: real time    9.4068
    ORTHCH:  cpu time    2.8206: real time    2.8207
       DOS:  cpu time    0.0020: real time    0.0018
    CHARGE:  cpu time    1.5408: real time    1.5408
    MIXING:  cpu time    0.0240: real time    0.0247
    --------------------------------------------
      LOOP:  cpu time   21.0028: real time   21.0167

 eigenvalue-minimisations  :  1435
 total energy-change (2. order) :-0.1755921E-04  (-0.1344141E-06)
 number of electron     971.9999923 magnetization 
 augmentation part      302.0484273 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7030
  4.5695  2.5546  2.0419  1.4173  1.0807  0.6941  0.5287  0.4743  0.3623  0.3268
  0.0661  0.0906  0.0899  0.2574  0.2412  0.1225  0.2112  0.2112  0.1873  0.1736
  0.1652  0.1527  0.1492

  free energy =  -0.555155974479E+03  energy without entropy=  -0.555083814786E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(  25)  ---------------------------------------


    POTLOK:  cpu time    0.2350: real time    0.2357
    SETDIJ:  cpu time    0.0250: real time    0.0246
    EDDIAG:  cpu time    6.9249: real time    6.9256
  RMM-DIIS:  cpu time    9.6815: real time    9.6828
    ORTHCH:  cpu time    2.7016: real time    2.7022
       DOS:  cpu time    0.0010: real time    0.0009
    CHARGE:  cpu time    1.2088: real time    1.2086
    MIXING:  cpu time    0.0210: real time    0.0215
    --------------------------------------------
      LOOP:  cpu time   20.8008: real time   20.8144

 eigenvalue-minimisations  :  1455
 total energy-change (2. order) :-0.1436478E-04  (-0.1289241E-06)
 number of electron     971.9999923 magnetization 
 augmentation part      302.0484548 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7275
  5.0142  2.5985  2.0950  1.6477  1.0815  0.8224  0.5749  0.4898  0.4213  0.3472
  0.0661  0.2752  0.2644  0.0906  0.0899  0.2199  0.2199  0.1225  0.1993  0.1826
  0.1711  0.1641  0.1525  0.1491

  free energy =  -0.555155988843E+03  energy without entropy=  -0.555083811651E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(  26)  ---------------------------------------


    POTLOK:  cpu time    0.1940: real time    0.1942
    SETDIJ:  cpu time    0.0220: real time    0.0222
    EDDIAG:  cpu time    5.7021: real time    5.7021
  RMM-DIIS:  cpu time    8.1738: real time    8.1751
    ORTHCH:  cpu time    2.4936: real time    2.4933
       DOS:  cpu time    0.0010: real time    0.0011
    CHARGE:  cpu time    1.4068: real time    1.4066
    MIXING:  cpu time    0.0250: real time    0.0248
    --------------------------------------------
      LOOP:  cpu time   18.0203: real time   18.0342

 eigenvalue-minimisations  :  1396
 total energy-change (2. order) :-0.9536656E-05  (-0.1021107E-06)
 number of electron     971.9999923 magnetization 
 augmentation part      302.0483469 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7402
  5.4021  2.6026  2.1489  1.7350  1.1321  0.9598  0.6228  0.4904  0.4619  0.3558
  0.3034  0.0661  0.2666  0.0906  0.0899  0.2325  0.2234  0.1225  0.2070  0.1918
  0.1747  0.1669  0.1566  0.1522  0.1487

  free energy =  -0.555155998380E+03  energy without entropy=  -0.555083841919E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(  27)  ---------------------------------------


    POTLOK:  cpu time    0.2250: real time    0.2261
    SETDIJ:  cpu time    0.0230: real time    0.0233
    EDDIAG:  cpu time    6.0221: real time    6.0219
  RMM-DIIS:  cpu time    7.6318: real time    7.6330
    ORTHCH:  cpu time    2.4636: real time    2.4634
       DOS:  cpu time    0.0110: real time    0.0115
    CHARGE:  cpu time    1.1808: real time    1.1806
    MIXING:  cpu time    0.0310: real time    0.0311
    --------------------------------------------
      LOOP:  cpu time   17.5883: real time   17.6035

 eigenvalue-minimisations  :  1328
 total energy-change (2. order) :-0.5259266E-05  (-0.6954510E-07)
 number of electron     971.9999923 magnetization 
 augmentation part      302.0484057 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7459
  5.6567  2.6105  2.2364  1.7702  1.1964  0.9943  0.6367  0.5216  0.4826  0.4001
  0.3408  0.2859  0.0661  0.2599  0.0906  0.0899  0.1225  0.2293  0.2190  0.2035
  0.1903  0.1734  0.1667  0.1531  0.1507  0.1475

  free energy =  -0.555156003639E+03  energy without entropy=  -0.555083836427E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(  28)  ---------------------------------------


    POTLOK:  cpu time    0.2320: real time    0.2314
    SETDIJ:  cpu time    0.0270: real time    0.0276
    EDDIAG:  cpu time    6.9529: real time    6.9535
  RMM-DIIS:  cpu time    8.3867: real time    8.3873
    ORTHCH:  cpu time    2.8206: real time    2.8202
       DOS:  cpu time    0.0010: real time    0.0018
    CHARGE:  cpu time    1.5288: real time    1.5289
    MIXING:  cpu time    0.0300: real time    0.0295
    --------------------------------------------
      LOOP:  cpu time   19.9790: real time   19.9936

 eigenvalue-minimisations  :  1213
 total energy-change (2. order) :-0.3066118E-05  (-0.4773148E-07)
 number of electron     971.9999923 magnetization 
 augmentation part      302.0484260 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7778
  6.0313  2.7255  2.4188  1.8111  1.3607  1.0101  0.8782  0.6389  0.4813  0.4654
  0.3600  0.3105  0.0661  0.2729  0.0906  0.0899  0.2457  0.1225  0.2276  0.2132
  0.2049  0.1878  0.1734  0.1660  0.1529  0.1500  0.1463

  free energy =  -0.555156006705E+03  energy without entropy=  -0.555083838573E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(  29)  ---------------------------------------


    POTLOK:  cpu time    0.2210: real time    0.2407
    SETDIJ:  cpu time    0.0290: real time    0.0287
    EDDIAG:  cpu time    6.9139: real time    6.9151
  RMM-DIIS:  cpu time    8.9586: real time    8.9594
    ORTHCH:  cpu time    2.8136: real time    2.8136
       DOS:  cpu time    0.0020: real time    0.0016
    CHARGE:  cpu time    1.5518: real time    1.5518
    MIXING:  cpu time    0.0340: real time    0.0344
    --------------------------------------------
      LOOP:  cpu time   20.5239: real time   20.5580

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) :-0.3772264E-05  (-0.6906599E-07)
 number of electron     971.9999923 magnetization 
 augmentation part      302.0484173 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8013
  6.3923  3.0562  2.4823  1.8657  1.4831  1.0765  1.0011  0.6461  0.4804  0.4804
  0.3739  0.3350  0.0661  0.2940  0.0906  0.0899  0.2602  0.1225  0.2359  0.2162
  0.2135  0.2006  0.1868  0.1732  0.1660  0.1529  0.1499  0.1459

  free energy =  -0.555156010478E+03  energy without entropy=  -0.555083842090E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(  30)  ---------------------------------------


    POTLOK:  cpu time    0.2410: real time    0.2410
    SETDIJ:  cpu time    0.0270: real time    0.0273
    EDDIAG:  cpu time    6.9319: real time    6.9326
  RMM-DIIS:  cpu time    8.4177: real time    8.4181
    ORTHCH:  cpu time    2.7996: real time    2.8003
       DOS:  cpu time    0.0020: real time    0.0017
    CHARGE:  cpu time    1.5328: real time    1.5326
    MIXING:  cpu time    0.0310: real time    0.0309
    --------------------------------------------
      LOOP:  cpu time   19.9840: real time   20.0011

 eigenvalue-minimisations  :  1149
 total energy-change (2. order) :-0.1466266E-05  (-0.4406683E-07)
 number of electron     971.9999923 magnetization 
 augmentation part      302.0484377 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8000
  6.5404  3.2047  2.4865  1.9044  1.4885  1.1340  0.9996  0.6567  0.4876  0.4876
  0.4275  0.3626  0.3098  0.0661  0.2731  0.0906  0.0899  0.2533  0.1225  0.2260
  0.2193  0.2051  0.1911  0.1851  0.1731  0.1660  0.1528  0.1498  0.1455

  free energy =  -0.555156011944E+03  energy without entropy=  -0.555083843676E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(  31)  ---------------------------------------


    POTLOK:  cpu time    0.2120: real time    0.2119
    SETDIJ:  cpu time    0.0220: real time    0.0229
    EDDIAG:  cpu time    6.0791: real time    6.0801
  RMM-DIIS:  cpu time    6.2251: real time    6.2252
    ORTHCH:  cpu time    2.4646: real time    2.4649
       DOS:  cpu time    0.0010: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   15.0037: real time   15.0196

 eigenvalue-minimisations  :   874
 total energy-change (2. order) :-0.3638124E-06  (-0.2227707E-07)
 number of electron     971.9999923 magnetization 
 augmentation part      302.0484377 magnetization 

  free energy =  -0.555156012308E+03  energy without entropy=  -0.555083842888E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215
  (the norm of the test charge is              1.0000)
       1 -55.3307       2 -55.5191       3 -55.6106       4 -55.3303       5 -54.9987
       6 -55.6064       7 -55.6979       8 -54.7753       9 -55.2944      10 -55.5402
      11 -55.5842      12 -55.3387      13 -55.1179      14 -55.6082      15 -55.7225
      16 -54.7611      17 -55.3568      18 -55.5067      19 -55.6031      20 -55.3650
      21 -55.0071      22 -55.6319      23 -55.6915      24 -54.7884      25 -55.3449
      26 -55.5269      27 -55.6018      28 -55.3878      29 -54.9535      30 -55.6174
      31 -55.6982      32 -54.7704      33 -55.3256      34 -55.5033      35 -55.5597
      36 -55.3534      37 -56.6842      38 -55.6187      39 -55.6667      40 -54.7899
      41 -55.3454      42 -55.5167      43 -55.6221      44 -55.3541      45 -55.0094
      46 -55.6338      47 -55.7027      48 -54.7894      49 -55.3548      50 -55.5168
      51 -55.6272      52 -55.2867      53 -55.0015      54 -55.6168      55 -55.6986
      56 -54.7753      57 -55.3364      58 -55.4850      59 -55.5380      60 -55.3340
      61 -56.5153      62 -55.6472      63 -55.6378      64 -54.7864      65 -55.3387
      66 -55.5119      67 -55.6020      68 -55.3430      69 -55.0000      70 -55.6130
      71 -55.6991      72 -54.7763      73 -55.3315      74 -55.5322      75 -55.6161
      76 -55.3986      77 -55.0359      78 -55.6004      79 -55.7075      80 -54.7729
      81 -55.3245      82 -55.5028      83 -55.5439      84 -55.3456      85 -55.1011
      86 -55.6200      87 -55.6852      88 -54.7617      89 -55.3442      90 -55.5022
      91 -55.5887      92 -55.3254      93 -54.9857      94 -55.6129      95 -55.6997
      96 -54.7780      97 -74.9582      98 -74.6897
 
 
 
 E-fermi :   1.1205     XC(G=0):  -8.0045     alpha+bet : -6.7114


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -17.2958      2.00000
      2     -16.8366      2.00000
      3      -8.1738      2.00000
      4      -7.2368      2.00000
      5      -7.2185      2.00000
      6      -6.8949      2.00000
      7      -6.6619      2.00000
      8      -6.6528      2.00000
      9      -6.4638      2.00000
     10      -6.4549      2.00000
     11      -6.2237      2.00000
     12      -6.2020      2.00000
     13      -5.7182      2.00000
     14      -5.6914      2.00000
     15      -5.5930      2.00000
     16      -5.5687      2.00000
     17      -5.5621      2.00000
     18      -5.5438      2.00000
     19      -5.5058      2.00000
     20      -5.4826      2.00000
     21      -5.4655      2.00000
     22      -5.4601      2.00000
     23      -5.4484      2.00000
     24      -5.4349      2.00000
     25      -5.3770      2.00000
     26      -5.3283      2.00000
     27      -5.2970      2.00000
     28      -5.2465      2.00000
     29      -5.2277      2.00000
     30      -5.2056      2.00000
     31      -5.1260      2.00000
     32      -5.1000      2.00000
     33      -5.0759      2.00000
     34      -5.0694      2.00000
     35      -5.0100      2.00000
     36      -4.9617      2.00000
     37      -4.9513      2.00000
     38      -4.9135      2.00000
     39      -4.8765      2.00000
     40      -4.8509      2.00000
     41      -4.8409      2.00000
     42      -4.8206      2.00000
     43      -4.8174      2.00000
     44      -4.7692      2.00000
     45      -4.7677      2.00000
     46      -4.7299      2.00000
     47      -4.7016      2.00000
     48      -4.6883      2.00000
     49      -4.6738      2.00000
     50      -4.6680      2.00000
     51      -4.6585      2.00000
     52      -4.6400      2.00000
     53      -4.6327      2.00000
     54      -4.6309      2.00000
     55      -4.6142      2.00000
     56      -4.5933      2.00000
     57      -4.5928      2.00000
     58      -4.5768      2.00000
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     60      -4.5421      2.00000
     61      -4.5286      2.00000
     62      -4.5103      2.00000
     63      -4.5084      2.00000
     64      -4.4935      2.00000
     65      -4.4882      2.00000
     66      -4.4722      2.00000
     67      -4.4670      2.00000
     68      -4.4521      2.00000
     69      -4.4414      2.00000
     70      -4.4186      2.00000
     71      -4.4091      2.00000
     72      -4.3947      2.00000
     73      -4.3824      2.00000
     74      -4.3497      2.00000
     75      -4.3462      2.00000
     76      -4.3372      2.00000
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     84      -4.1798      2.00000
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     86      -4.0866      2.00000
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     88      -4.0542      2.00000
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     90      -4.0214      2.00000
     91      -4.0154      2.00000
     92      -4.0108      2.00000
     93      -3.9970      2.00000
     94      -3.9881      2.00000
     95      -3.9624      2.00000
     96      -3.9509      2.00000
     97      -3.9448      2.00000
     98      -3.9379      2.00000
     99      -3.9344      2.00000
    100      -3.8917      2.00000
    101      -3.8649      2.00000
    102      -3.8506      2.00000
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    105      -3.8002      2.00000
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    110      -3.6665      2.00000
    111      -3.6468      2.00000
    112      -3.6328      2.00000
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    119      -3.4907      2.00000
    120      -3.4867      2.00000
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    122      -3.4706      2.00000
    123      -3.4425      2.00000
    124      -3.4397      2.00000
    125      -3.4323      2.00000
    126      -3.4288      2.00000
    127      -3.3808      2.00000
    128      -3.3723      2.00000
    129      -3.3323      2.00000
    130      -3.2985      2.00000
    131      -3.2841      2.00000
    132      -3.2764      2.00000
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    135      -3.2303      2.00000
    136      -3.2162      2.00000
    137      -3.1860      2.00000
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    140      -3.1468      2.00000
    141      -3.1345      2.00000
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    144      -3.1122      2.00000
    145      -3.1091      2.00000
    146      -3.1018      2.00000
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    148      -3.0696      2.00000
    149      -3.0584      2.00000
    150      -3.0494      2.00000
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    153      -3.0138      2.00000
    154      -2.9783      2.00000
    155      -2.9600      2.00000
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    180      -2.6353      2.00000
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    182      -2.6200      2.00000
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    184      -2.6094      2.00000
    185      -2.6021      2.00000
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    189      -2.5569      2.00000
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    192      -2.5115      2.00000
    193      -2.5018      2.00000
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    197      -2.4345      2.00000
    198      -2.4291      2.00000
    199      -2.4168      2.00000
    200      -2.4060      2.00000
    201      -2.3882      2.00000
    202      -2.3764      2.00000
    203      -2.3569      2.00000
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    205      -2.3429      2.00000
    206      -2.3402      2.00000
    207      -2.3335      2.00000
    208      -2.3289      2.00000
    209      -2.3220      2.00000
    210      -2.3134      2.00000
    211      -2.3047      2.00000
    212      -2.2901      2.00000
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    214      -2.2730      2.00000
    215      -2.2573      2.00000
    216      -2.2537      2.00000
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    218      -2.2368      2.00000
    219      -2.2304      2.00000
    220      -2.2205      2.00000
    221      -2.2002      2.00000
    222      -2.1800      2.00000
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    235      -2.0782      2.00000
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    386       0.0053      2.00000
    387       0.0242      2.00000
    388       0.0252      2.00000
    389       0.0345      2.00000
    390       0.0533      2.00000
    391       0.0604      2.00000
    392       0.0645      2.00000
    393       0.0693      2.00000
    394       0.0727      2.00000
    395       0.0893      2.00000
    396       0.0969      2.00000
    397       0.0995      2.00000
    398       0.1343      2.00000
    399       0.1461      2.00000
    400       0.1506      2.00000
    401       0.1918      2.00000
    402       0.2111      2.00000
    403       0.2193      2.00000
    404       0.2339      2.00000
    405       0.2370      2.00000
    406       0.2554      2.00000
    407       0.2690      2.00000
    408       0.2840      2.00000
    409       0.3015      2.00000
    410       0.3116      2.00000
    411       0.3173      2.00000
    412       0.3349      2.00000
    413       0.3427      2.00000
    414       0.3581      2.00000
    415       0.3640      2.00000
    416       0.3764      2.00000
    417       0.3791      2.00000
    418       0.3825      2.00000
    419       0.3889      2.00000
    420       0.4186      2.00000
    421       0.4270      2.00000
    422       0.4294      2.00000
    423       0.4432      2.00000
    424       0.4522      2.00000
    425       0.4564      2.00000
    426       0.4600      2.00000
    427       0.4753      2.00000
    428       0.4808      2.00000
    429       0.4886      2.00000
    430       0.4940      2.00000
    431       0.5170      2.00000
    432       0.5371      2.00000
    433       0.5448      2.00000
    434       0.5614      2.00000
    435       0.5704      2.00000
    436       0.5813      2.00000
    437       0.5888      2.00000
    438       0.5982      2.00000
    439       0.6003      2.00000
    440       0.6149      2.00000
    441       0.6358      2.00000
    442       0.6415      2.00000
    443       0.6524      2.00000
    444       0.6645      2.00000
    445       0.6700      2.00000
    446       0.6848      2.00000
    447       0.7002      2.00000
    448       0.7107      2.00000
    449       0.7156      2.00000
    450       0.7230      2.00000
    451       0.7297      2.00000
    452       0.7352      2.00000
    453       0.7447      2.00000
    454       0.7515      2.00000
    455       0.7547      2.00000
    456       0.7587      2.00000
    457       0.7764      2.00001
    458       0.8015      2.00006
    459       0.8038      2.00007
    460       0.8082      2.00009
    461       0.8216      2.00020
    462       0.8320      2.00035
    463       0.8435      2.00064
    464       0.8570      2.00124
    465       0.8658      2.00187
    466       0.8740      2.00270
    467       0.8832      2.00400
    468       0.8962      2.00675
    469       0.9057      2.00963
    470       0.9104      2.01139
    471       0.9202      2.01584
    472       0.9241      2.01792
    473       0.9362      2.02564
    474       0.9470      2.03406
    475       0.9515      2.03794
    476       0.9579      2.04374
    477       0.9637      2.04904
    478       0.9715      2.05614
    479       0.9832      2.06540
    480       1.0017      2.07047
    481       1.0220      2.04697
    482       1.0373      1.99566
    483       1.0469      1.94362
    484       1.0618      1.82829
    485       1.0691      1.75535
    486       1.0762      1.67483
    487       1.0933      1.44184
    488       1.1064      1.23688
    489       1.1137      1.11434
    490       1.1191      1.02393
    491       1.1316      0.81320
    492       1.1416      0.65128
    493       1.1440      0.61430
    494       1.1474      0.56216
    495       1.1574      0.41985
    496       1.1609      0.37469
    497       1.1678      0.29013
    498       1.1688      0.27877
    499       1.1751      0.21103
    500       1.1865      0.11010
    501       1.1896      0.08703
    502       1.1952      0.04986
    503       1.1983      0.03187
    504       1.2259     -0.05964
    505       1.2440     -0.07089
    506       1.2689     -0.05673
    507       1.2949     -0.03338
    508       1.3048     -0.02565
    509       1.3237     -0.01439
    510       1.3307     -0.01134
    511       1.3406     -0.00793
    512       1.3534     -0.00480
    513       1.3701     -0.00235
    514       1.3797     -0.00152
    515       1.3884     -0.00100
    516       1.3904     -0.00091
    517       1.4070     -0.00039
    518       1.4362     -0.00008
    519       1.4992     -0.00000
    520       1.5039     -0.00000
    521       1.6546     -0.00000
    522       1.6764     -0.00000
    523       1.7459     -0.00000
    524       1.7698     -0.00000
    525       1.8410     -0.00000
    526       1.8895     -0.00000
    527       1.9477     -0.00000
    528       2.0463     -0.00000
    529       2.0576     -0.00000
    530       2.1130     -0.00000
    531       2.2473     -0.00000
    532       2.2552     -0.00000
    533       2.3262     -0.00000
    534       2.3391     -0.00000
    535       2.4922     -0.00000
    536       2.5777     -0.00000
    537       2.6645     -0.00000
    538       2.6969     -0.00000
    539       2.7123     -0.00000
    540       2.7817     -0.00000
    541       2.8015     -0.00000
    542       2.9131     -0.00000
    543       3.3427     -0.00000
    544       3.4050     -0.00000
    545       3.4734     -0.00000
    546       3.4860     -0.00000
    547       3.5557     -0.00000
    548       3.5704     -0.00000
    549       3.6350     -0.00000
    550       3.8017     -0.00000
    551       3.9233      0.00000
    552       3.9299      0.00000
    553       3.9511      0.00000
    554       3.9779      0.00000
    555       4.0780      0.00000
    556       4.1047      0.00000
    557       4.1629      0.00000
    558       4.1821      0.00000
    559       4.2534      0.00000
    560       4.2704      0.00000
    561       4.4034      0.00000
    562       4.4250      0.00000
    563       4.5378      0.00000
    564       4.6184      0.00000
    565       4.6651      0.00000
    566       4.7639      0.00000
    567       4.9634      0.00000
    568       4.9926      0.00000
    569       5.1847      0.00000
    570       5.2340      0.00000
    571       5.3135      0.00000
    572       5.3404      0.00000
    573       5.3653      0.00000
    574       5.3671      0.00000
    575       5.3881      0.00000
    576       5.4110      0.00000
    577       5.5032      0.00000
    578       5.5304      0.00000
    579       5.5953      0.00000
    580       5.7303      0.00000
    581       5.7512      0.00000
    582       5.7883      0.00000
    583       5.8034      0.00000
    584       5.8310      0.00000
    585       5.9545      0.00000
    586       5.9617      0.00000
    587       5.9886      0.00000
    588       6.0331      0.00000
    589       6.0736      0.00000
    590       6.1176      0.00000
    591       6.1571      0.00000
    592       6.2863      0.00000
    593       6.2949      0.00000
    594       6.3092      0.00000
    595       6.3478      0.00000
    596       6.4071      0.00000
    597       6.5377      0.00000
    598       6.5885      0.00000
    599       6.6892      0.00000
    600       6.7176      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -9.891  -0.032   0.005  -0.006  -0.001   0.067   0.004  -0.001
 -0.032  -9.860  -0.002  -0.004   0.004   0.004   0.062   0.000
  0.005  -0.002  -9.824   0.008  -0.002  -0.001   0.000   0.058
 -0.006  -0.004   0.008  -9.871   0.001   0.001   0.000  -0.001
 -0.001   0.004  -0.002   0.001  -9.925   0.000  -0.000   0.000
  0.067   0.004  -0.001   0.001   0.000   0.190  -0.000   0.000
  0.004   0.062   0.000   0.000  -0.000  -0.000   0.191  -0.000
 -0.001   0.000   0.058  -0.001   0.000   0.000  -0.000   0.191
  0.001   0.000  -0.001   0.063   0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.070  -0.000   0.000  -0.000
  0.002   0.002  -0.020   0.007   0.003  -0.000  -0.000   0.002
 -0.000  -0.000   0.001  -0.000  -0.000   0.000   0.000  -0.000
  0.001   0.003   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000   0.002   0.001  -0.000  -0.000   0.000   0.001
 -0.000   0.000  -0.001   0.003   0.001   0.000  -0.000   0.000
 -0.001  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.001   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.001  -0.000  -0.001   0.000   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.774  -0.099   0.006  -0.011  -0.004   0.001   0.081  -0.002   0.006   0.002  -0.002   0.004   0.004   0.000   0.000   0.000
 -0.099   1.732  -0.001  -0.005   0.002   0.084   0.029  -0.000   0.002  -0.000   0.002   0.005   0.004  -0.001  -0.001   0.004
  0.006  -0.001   1.839   0.050  -0.014  -0.003  -0.000  -0.043  -0.040   0.019   0.047  -0.004  -0.000   0.006  -0.002   0.000
 -0.011  -0.005   0.050   1.699   0.040   0.006   0.002  -0.039   0.075  -0.035  -0.017  -0.004   0.001   0.000  -0.001   0.000
 -0.004   0.002  -0.014   0.040   1.635   0.002  -0.001   0.018  -0.034   0.131  -0.025  -0.008  -0.000  -0.003   0.002   0.000
  0.001   0.084  -0.003   0.006   0.002   0.266   0.011   0.002  -0.004  -0.001   0.003   0.000  -0.010  -0.000  -0.000   0.001
  0.081   0.029  -0.000   0.002  -0.001   0.011   0.208   0.000  -0.002   0.001   0.002  -0.000   0.051   0.001   0.001  -0.003
 -0.002  -0.000  -0.043  -0.039   0.018   0.002   0.000   0.239  -0.007  -0.018  -0.108   0.037   0.000   0.075  -0.010  -0.000
  0.006   0.002  -0.040   0.075  -0.034  -0.004  -0.002  -0.007   0.231   0.011   0.043  -0.011  -0.001  -0.026   0.021   0.000
  0.002  -0.000   0.019  -0.035   0.131  -0.001   0.001  -0.018   0.011   0.261   0.032  -0.012   0.000  -0.016  -0.001  -0.000
 -0.002   0.002   0.047  -0.017  -0.025   0.003   0.002  -0.108   0.043   0.032   1.100  -0.353   0.000   0.033  -0.007   0.000
  0.004   0.005  -0.004  -0.004  -0.008   0.000  -0.000   0.037  -0.011  -0.012  -0.353   0.158   0.000  -0.043   0.006   0.000
  0.004   0.004  -0.000   0.001  -0.000  -0.010   0.051   0.000  -0.001   0.000   0.000   0.000   0.182  -0.000   0.000  -0.008
  0.000  -0.001   0.006   0.000  -0.003  -0.000   0.001   0.075  -0.026  -0.016   0.033  -0.043  -0.000   0.143   0.010   0.000
  0.000  -0.001  -0.002  -0.001   0.002  -0.000   0.001  -0.010   0.021  -0.001  -0.007   0.006   0.000   0.010   0.188  -0.000
  0.000   0.004   0.000   0.000   0.000   0.001  -0.003  -0.000   0.000  -0.000   0.000   0.000  -0.008   0.000  -0.000   0.000
  0.000   0.000   0.002   0.001   0.000  -0.000  -0.000  -0.004   0.001   0.001  -0.002   0.002   0.000  -0.006  -0.000   0.000
 -0.000   0.000   0.000   0.005   0.000   0.000  -0.000   0.000  -0.002   0.000   0.001  -0.000   0.000  -0.000  -0.009   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.4228: real time    1.4233
    FORLOC:  cpu time    0.0820: real time    0.0815
    FORNL :  cpu time    4.8453: real time    4.8455
    FORCOR:  cpu time    0.2770: real time    0.2777
    FORHAR:  cpu time    0.1250: real time    0.1249
    MIXING:  cpu time    0.0310: real time    0.0310
    OFIELD:  cpu time    0.0000: real time    0.0001

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     2882.04
      direct lattice vectors                 reciprocal lattice vectors
    13.965442240 -4.210739270  0.000000000     0.071605323  0.000000000  0.000000000
     0.000000000 11.228638050  0.000000000     0.026851996  0.089057996  0.000000000
     0.000000000  0.000000000 18.378837860     0.000000000  0.000000000  0.054410404

  length of vectors
    14.586428698 11.228638050 18.378837860     0.071605323  0.093018043  0.054410404


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.185E+02 0.359E+00 0.169E+04   0.186E+02 -.357E+00 -.170E+04   -.111E-01 0.131E-03 0.682E+00   0.428E-03 0.200E-03 0.561E-04
   0.109E+02 0.218E+01 -.308E+03   -.107E+02 -.220E+01 0.307E+03   -.189E+00 0.114E-01 0.299E+00   -.236E-03 0.873E-04 -.507E-03
   0.664E+01 0.624E+00 0.361E+03   -.675E+01 -.645E+00 -.361E+03   0.387E-01 0.438E-01 -.907E-01   -.344E-03 0.252E-03 0.106E-03
   0.442E+02 -.111E+01 -.168E+04   -.445E+02 0.113E+01 0.168E+04   0.319E+00 -.146E-01 -.144E+01   -.328E-03 -.974E-04 -.330E-03
   0.739E+01 0.590E+01 -.211E+04   -.747E+01 -.589E+01 0.211E+04   0.707E-01 -.789E-02 0.929E+00   -.275E-03 0.159E-03 -.329E-03
   0.881E+01 0.896E+00 0.100E+04   -.887E+01 -.925E+00 -.100E+04   -.408E-01 -.698E-01 0.630E-01   -.191E-03 -.489E-03 0.318E-03
   0.167E+02 0.487E+01 -.928E+03   -.166E+02 -.484E+01 0.928E+03   -.968E-01 -.298E-01 0.209E-01   -.381E-03 -.104E-03 -.311E-03
   0.204E+02 0.485E+00 0.213E+04   -.205E+02 -.494E+00 -.212E+04   0.500E-01 0.564E-01 -.103E+01   0.296E-03 -.533E-03 0.184E-03
   -.251E+02 0.576E-01 0.170E+04   0.252E+02 -.837E-01 -.170E+04   0.308E-01 -.496E-02 0.846E+00   -.514E-03 0.825E-03 -.236E-03
   -.896E+01 0.100E+01 -.311E+03   0.912E+01 -.996E+00 0.311E+03   -.158E+00 -.473E-02 0.261E+00   0.323E-04 0.952E-04 -.119E-03
   -.482E+01 0.726E+01 0.368E+03   0.477E+01 -.729E+01 -.368E+03   0.149E-02 -.141E-01 -.166E+00   -.205E-03 0.282E-03 -.325E-04
   -.916E+01 -.100E+02 -.168E+04   0.900E+01 0.101E+02 0.168E+04   0.165E+00 -.829E-01 -.142E+01   0.170E-03 -.166E-03 -.791E-05
   -.582E+01 0.339E+02 -.206E+04   0.594E+01 -.352E+02 0.206E+04   -.128E+00 0.124E+01 0.913E+00   -.143E-03 -.305E-03 -.139E-03
   0.104E+02 -.107E+00 0.101E+04   -.105E+02 0.111E+00 -.101E+04   -.395E-01 -.585E-01 0.444E-01   -.498E-04 0.738E-03 -.203E-03
   -.219E+01 0.854E+00 -.886E+03   0.233E+01 -.851E+00 0.886E+03   -.132E+00 -.525E-02 0.216E+00   -.262E-03 -.119E-04 -.282E-03
   0.196E+02 0.659E+00 0.212E+04   -.196E+02 -.657E+00 -.212E+04   0.570E-01 0.139E-01 -.102E+01   0.188E-03 0.641E-03 -.989E-04
   -.250E+02 0.456E+00 0.169E+04   0.251E+02 -.493E+00 -.170E+04   -.977E-02 0.153E-01 0.707E+00   0.235E-03 -.685E-03 0.320E-03
   0.340E+01 -.144E+00 -.328E+03   -.324E+01 0.131E+00 0.327E+03   -.161E+00 0.142E-01 0.219E+00   0.774E-04 -.561E-03 0.109E-03
   -.410E+01 0.186E+01 0.359E+03   0.406E+01 -.187E+01 -.358E+03   -.145E-01 0.556E-01 -.143E+00   0.470E-03 -.878E-03 0.179E-03
   0.106E+02 -.180E+01 -.171E+04   -.108E+02 0.179E+01 0.171E+04   0.242E+00 0.135E-01 -.154E+01   -.466E-04 -.353E-03 -.475E-03
   -.428E+02 -.369E+00 -.212E+04   0.428E+02 0.365E+00 0.212E+04   -.220E-01 0.387E-02 0.839E+00   0.382E-03 0.242E-04 -.665E-04
   0.180E+01 0.177E+01 0.101E+04   -.190E+01 -.179E+01 -.101E+04   -.515E-01 -.773E-01 0.913E-01   0.217E-03 -.183E-03 0.122E-03
   -.133E+02 0.200E+01 -.934E+03   0.134E+02 -.203E+01 0.934E+03   -.102E+00 0.223E-01 0.307E-01   0.443E-03 -.540E-03 -.617E-04
   0.132E+02 0.779E-01 0.212E+04   -.133E+02 -.912E-01 -.212E+04   0.550E-01 0.545E-01 -.944E+00   -.371E-03 0.228E-03 -.652E-04
   -.188E+02 0.177E+00 0.169E+04   0.189E+02 -.184E+00 -.170E+04   0.307E-01 0.163E-01 0.716E+00   0.874E-03 -.703E-03 -.251E-04
   0.910E+01 -.162E+01 -.296E+03   -.878E+01 0.160E+01 0.295E+03   -.318E+00 0.256E-01 0.266E+00   -.176E-03 -.245E-03 -.402E-03
   0.533E+01 -.859E+00 0.363E+03   -.541E+01 0.843E+00 -.363E+03   0.922E-01 0.113E+00 -.159E+00   0.171E-03 -.338E-03 -.419E-04
   0.630E+02 0.216E+02 -.165E+04   -.635E+02 -.215E+02 0.165E+04   0.473E+00 -.137E-01 -.105E+01   -.622E-03 0.300E-04 -.453E-03
   0.156E+02 -.288E+00 -.211E+04   -.156E+02 0.216E+00 0.211E+04   -.115E-01 0.723E-01 0.104E+01   -.280E-03 0.112E-03 -.274E-03
   0.869E+01 0.421E+00 0.100E+04   -.876E+01 -.439E+00 -.100E+04   -.360E-01 -.846E-01 0.954E-01   0.131E-03 -.685E-03 0.375E-03
   0.162E+02 0.993E-01 -.927E+03   -.162E+02 -.868E-01 0.927E+03   0.827E-02 -.143E-01 0.406E-01   -.140E-03 -.228E-04 0.122E-03
   0.206E+02 -.414E-02 0.212E+04   -.207E+02 0.280E-01 -.212E+04   0.118E+00 0.117E-01 -.992E+00   0.186E-03 -.385E-03 -.146E-03
   -.252E+02 -.753E+00 0.169E+04   0.253E+02 0.642E+00 -.169E+04   0.285E-01 0.351E-01 0.731E+00   -.497E-03 0.349E-03 -.275E-03
   -.697E+01 -.662E+00 -.309E+03   0.701E+01 0.692E+00 0.308E+03   -.412E-01 -.297E-01 0.245E+00   0.320E-03 0.449E-03 -.457E-03
   -.440E+01 -.818E+01 0.368E+03   0.437E+01 0.821E+01 -.368E+03   -.403E-04 0.133E+00 -.239E+00   -.328E-03 0.443E-03 -.672E-03
   -.114E+02 0.978E+01 -.167E+04   0.112E+02 -.985E+01 0.167E+04   0.157E+00 0.692E-01 -.140E+01   0.291E-03 0.284E-05 -.135E-03
   0.224E+02 0.353E+02 -.183E+04   -.227E+02 -.361E+02 0.183E+04   0.107E-02 0.714E+00 -.723E+00   -.289E-03 0.204E-03 -.433E-03
   0.856E+01 -.101E+01 0.101E+04   -.861E+01 0.101E+01 -.101E+04   -.727E-01 -.542E-01 0.892E-01   0.307E-03 -.495E-04 -.583E-03
   -.112E+02 0.107E+02 -.909E+03   0.112E+02 -.101E+02 0.909E+03   -.816E-02 -.622E+00 -.866E-01   -.130E-03 -.642E-04 -.711E-03
   0.194E+02 0.664E+00 0.212E+04   -.195E+02 -.627E+00 -.212E+04   0.817E-01 -.224E-01 -.112E+01   0.476E-03 -.557E-03 -.548E-04
   -.249E+02 -.259E+00 0.169E+04   0.251E+02 0.264E+00 -.170E+04   -.106E+00 0.581E-02 0.672E+00   -.417E-03 0.170E-03 0.198E-03
   0.486E+01 -.536E+00 -.324E+03   -.471E+01 0.555E+00 0.324E+03   -.154E+00 -.190E-01 0.167E+00   0.214E-04 0.190E-03 0.606E-03
   -.759E+01 -.591E-01 0.360E+03   0.758E+01 0.624E-01 -.360E+03   0.208E-01 0.520E-01 -.180E+00   0.129E-03 -.227E-03 0.198E-03
   0.126E+02 0.455E+00 -.171E+04   -.128E+02 -.404E+00 0.171E+04   0.231E+00 -.513E-01 -.152E+01   0.310E-03 0.132E-03 -.310E-04
   -.528E+02 0.771E+01 -.211E+04   0.528E+02 -.774E+01 0.211E+04   0.140E-01 0.254E-01 0.855E+00   0.650E-03 0.296E-03 -.316E-03
   0.187E+01 -.165E+01 0.101E+04   -.198E+01 0.167E+01 -.101E+04   -.171E-01 -.769E-01 0.114E+00   -.465E-03 0.686E-03 -.821E-04
   -.133E+02 0.898E+00 -.932E+03   0.134E+02 -.875E+00 0.932E+03   -.124E+00 -.243E-01 0.305E-01   0.439E-03 0.487E-03 0.103E-03
   0.130E+02 0.251E+00 0.212E+04   -.130E+02 -.216E+00 -.212E+04   0.607E-01 -.963E-02 -.990E+00   -.766E-03 0.523E-03 0.102E-03
   -.187E+02 -.510E+00 0.169E+04   0.188E+02 0.465E+00 -.170E+04   -.676E-02 0.473E-01 0.715E+00   0.564E-03 -.155E-03 0.439E-04
   0.108E+02 -.206E+00 -.295E+03   -.105E+02 0.211E+00 0.295E+03   -.292E+00 -.303E-02 0.302E+00   -.252E-03 -.985E-04 0.815E-04
   0.450E+01 -.114E+01 0.363E+03   -.454E+01 0.116E+01 -.363E+03   0.595E-01 0.254E-01 -.183E+00   0.204E-03 -.336E-03 0.421E-03
   0.767E+02 0.756E+00 -.165E+04   -.774E+02 -.711E+00 0.165E+04   0.708E+00 -.466E-01 -.720E+00   -.576E-03 0.150E-03 -.164E-03
   0.618E+01 -.865E+01 -.211E+04   -.631E+01 0.849E+01 0.211E+04   0.136E+00 0.162E+00 0.916E+00   -.368E-03 -.133E-03 -.368E-03
   0.867E+01 -.146E+01 0.100E+04   -.875E+01 0.146E+01 -.100E+04   -.165E-01 -.751E-01 0.116E+00   -.349E-03 0.512E-03 0.693E-03
   0.166E+02 0.529E-01 -.927E+03   -.166E+02 -.572E-01 0.927E+03   0.145E-01 0.474E-02 0.465E-01   -.372E-03 0.709E-04 0.290E-03
   0.203E+02 -.510E+00 0.212E+04   -.204E+02 0.504E+00 -.212E+04   0.769E-01 -.211E-01 -.101E+01   -.198E-03 0.580E-03 0.180E-03
   -.254E+02 -.126E+00 0.169E+04   0.256E+02 0.115E+00 -.169E+04   -.209E-02 0.315E-01 0.714E+00   -.360E-04 -.859E-03 -.262E-03
   -.579E+01 -.108E+01 -.311E+03   0.570E+01 0.108E+01 0.311E+03   0.905E-01 -.190E-02 0.177E+00   0.917E-03 -.178E-03 -.366E-03
   -.206E+01 -.815E+01 0.357E+03   0.201E+01 0.819E+01 -.357E+03   -.731E-01 0.134E+00 -.154E-01   0.229E-04 -.271E-03 -.898E-03
   -.277E+02 0.477E+01 -.164E+04   0.281E+02 -.477E+01 0.164E+04   -.323E+00 0.114E-02 -.830E+00   0.745E-03 0.170E-03 -.305E-03
   0.152E+02 -.330E+02 -.185E+04   -.153E+02 0.338E+02 0.185E+04   0.144E+00 -.750E+00 -.474E+00   -.188E-03 0.157E-03 0.399E-03
   0.677E+01 -.334E+00 0.101E+04   -.679E+01 0.315E+00 -.101E+04   -.102E+00 -.640E-01 0.575E-01   0.429E-03 -.782E-03 -.360E-03
   -.162E+02 0.259E+01 -.954E+03   0.162E+02 -.253E+01 0.954E+03   -.424E-01 -.631E-01 -.175E+00   -.102E-03 0.273E-04 -.338E-03
   0.195E+02 -.640E+00 0.212E+04   -.195E+02 0.682E+00 -.212E+04   0.654E-01 0.585E-02 -.106E+01   0.360E-03 -.638E-03 -.334E-03
   -.247E+02 -.562E+00 0.169E+04   0.248E+02 0.545E+00 -.169E+04   -.787E-01 0.697E-02 0.702E+00   -.597E-03 0.731E-03 0.573E-03
   0.348E+01 -.351E+00 -.329E+03   -.339E+01 0.386E+00 0.329E+03   -.931E-01 -.373E-01 0.193E+00   -.532E-03 0.636E-03 0.369E-03
   -.510E+01 -.255E+01 0.359E+03   0.507E+01 0.258E+01 -.359E+03   -.198E-01 0.594E-02 -.167E+00   -.210E-03 0.891E-03 0.369E-03
   0.102E+02 0.866E+00 -.171E+04   -.104E+02 -.782E+00 0.171E+04   0.251E+00 -.829E-01 -.154E+01   0.449E-04 0.309E-03 -.172E-03
   -.612E+02 -.159E+01 -.210E+04   0.611E+02 0.153E+01 0.210E+04   0.613E-01 0.544E-01 0.960E+00   0.647E-03 0.254E-04 -.604E-03
   0.200E+01 -.275E+01 0.100E+04   -.207E+01 0.279E+01 -.100E+04   -.504E-01 -.961E-01 0.108E+00   -.100E-03 0.193E-03 -.107E-03
   -.165E+02 0.222E-02 -.927E+03   0.165E+02 0.249E-01 0.927E+03   -.498E-01 -.280E-01 0.502E-01   0.590E-03 0.543E-03 -.254E-03
   0.126E+02 -.712E-01 0.212E+04   -.127E+02 0.102E+00 -.212E+04   0.524E-01 -.445E-02 -.105E+01   -.285E-03 -.306E-03 0.336E-03
   -.184E+02 -.947E-01 0.169E+04   0.185E+02 0.611E-01 -.170E+04   0.130E-01 0.169E-01 0.704E+00   0.566E-04 0.657E-03 0.165E-03
   0.132E+02 -.373E+00 -.306E+03   -.130E+02 0.400E+00 0.305E+03   -.209E+00 -.267E-01 0.308E+00   -.273E-03 0.254E-03 -.332E-04
   0.520E+01 -.315E+00 0.361E+03   -.526E+01 0.337E+00 -.361E+03   0.500E-01 0.123E-01 -.906E-01   -.273E-03 0.423E-03 0.525E-03
   0.622E+02 -.209E+02 -.164E+04   -.627E+02 0.209E+02 0.164E+04   0.494E+00 -.433E-01 -.105E+01   -.365E-03 -.652E-04 -.386E-04
   -.617E+00 0.432E+00 -.212E+04   0.537E+00 -.461E+00 0.212E+04   0.802E-01 0.297E-01 0.773E+00   -.366E-03 -.140E-03 -.458E-03
   0.890E+01 -.490E+00 0.100E+04   -.892E+01 0.486E+00 -.100E+04   -.591E-01 -.570E-01 0.106E+00   -.666E-03 0.660E-03 0.660E-03
   0.166E+02 -.110E+01 -.929E+03   -.165E+02 0.108E+01 0.929E+03   -.627E-01 0.214E-01 0.334E-01   -.561E-03 0.519E-04 -.139E-03
   0.201E+02 0.788E-01 0.213E+04   -.202E+02 -.388E-01 -.212E+04   0.104E+00 0.724E-03 -.102E+01   -.934E-04 0.339E-03 0.485E-03
   -.252E+02 0.770E+00 0.169E+04   0.253E+02 -.690E+00 -.169E+04   -.507E-02 -.222E-02 0.729E+00   -.527E-04 -.312E-03 -.223E-03
   -.725E+01 0.601E+00 -.309E+03   0.732E+01 -.627E+00 0.309E+03   -.724E-01 0.270E-01 0.235E+00   0.633E-03 -.368E-03 -.916E-05
   -.277E+01 0.694E+01 0.357E+03   0.275E+01 -.697E+01 -.357E+03   -.103E+00 -.612E-01 0.456E-01   0.135E-03 -.449E-03 -.320E-03
   -.263E+02 -.464E+01 -.164E+04   0.266E+02 0.471E+01 0.164E+04   -.319E+00 -.710E-01 -.806E+00   0.567E-03 -.663E-05 -.841E-04
   -.617E+01 -.322E+02 -.206E+04   0.628E+01 0.333E+02 0.206E+04   -.113E+00 -.114E+01 0.961E+00   -.127E-03 -.215E-03 0.330E-04
   0.908E+01 0.864E+00 0.101E+04   -.910E+01 -.900E+00 -.101E+04   -.732E-01 -.869E-01 0.535E-01   0.317E-04 0.934E-04 0.329E-04
   -.124E+02 -.880E+01 -.909E+03   0.124E+02 0.824E+01 0.909E+03   -.384E-01 0.566E+00 -.660E-01   -.148E-03 0.121E-03 -.117E-04
   0.196E+02 -.579E+00 0.212E+04   -.196E+02 0.601E+00 -.212E+04   0.363E-01 0.144E-01 -.965E+00   0.467E-04 0.557E-03 -.305E-03
   -.247E+02 0.292E+00 0.169E+04   0.249E+02 -.334E+00 -.169E+04   -.190E-01 0.503E-01 0.699E+00   0.114E-03 -.217E-03 0.699E-03
   0.376E+01 0.156E+01 -.331E+03   -.363E+01 -.159E+01 0.331E+03   -.126E+00 0.303E-01 0.148E+00   -.499E-03 -.269E-03 -.888E-04
   -.134E+01 -.133E+01 0.358E+03   0.129E+01 0.135E+01 -.358E+03   -.710E-01 0.732E-01 -.939E-01   0.209E-03 0.214E-03 0.320E-03
   0.966E+01 0.131E+01 -.172E+04   -.990E+01 -.129E+01 0.172E+04   0.236E+00 -.187E-01 -.151E+01   -.299E-03 -.891E-04 -.631E-03
   -.527E+02 -.741E+01 -.211E+04   0.526E+02 0.734E+01 0.211E+04   0.509E-01 0.698E-01 0.949E+00   0.348E-03 -.338E-03 -.357E-03
   0.204E+01 0.212E+01 0.100E+04   -.209E+01 -.216E+01 -.100E+04   -.172E-01 -.739E-01 0.151E+00   0.592E-03 -.699E-03 0.117E-03
   -.168E+02 0.889E+00 -.928E+03   0.169E+02 -.879E+00 0.928E+03   -.900E-01 -.111E-01 0.456E-01   0.651E-03 -.485E-03 -.400E-03
   0.129E+02 -.195E+00 0.212E+04   -.129E+02 0.204E+00 -.212E+04   0.805E-01 0.522E-01 -.982E+00   0.110E-03 -.444E-03 0.149E-03
   -.294E+02 0.422E+02 -.126E+04   0.340E+02 -.390E+02 0.129E+04   -.435E+01 -.309E+01 -.320E+02   -.272E-04 0.185E-03 0.464E-03
   -.217E+02 -.478E+02 -.124E+04   0.251E+02 0.458E+02 0.127E+04   -.336E+01 0.197E+01 -.302E+02   -.627E-04 0.202E-03 0.845E-04
 -----------------------------------------------------------------------------------------------
   0.715E+01 0.112E+01 0.700E+02   0.696E-12 -.363E-11 0.796E-11   -.713E+01 -.112E+01 -.700E+02   -.169E-03 0.322E-03 -.540E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.79563      0.85618      1.19698         0.121657      0.001704     -0.688502
      4.47844      0.86375      4.78817         0.000025     -0.002944     -0.000826
      2.37243     -0.54740      3.59093        -0.072812      0.023088      0.070742
      3.91022     -0.54961      7.26487         0.001923      0.002575      0.002320
      1.40451      2.26180      8.20801        -0.002042     -0.001011      0.001619
      0.25646      0.85618      2.39395        -0.099577     -0.098578     -0.218956
      1.92756      0.87579      5.92731         0.000568     -0.002062     -0.001341
      0.67965      2.25976      0.00000        -0.004145      0.046508      0.824268
      7.45078     -0.54740      1.19698         0.185739     -0.030267     -0.824726
      9.13822     -0.54115      4.78567        -0.001221      0.001125      0.000892
      7.02758     -1.95098      3.59093        -0.044121     -0.037559      0.000102
      8.61937     -1.93027      7.27920        -0.000727     -0.000480     -0.000380
      6.05630      0.77116      8.20124        -0.001956     -0.033917     -0.015869
      4.91160     -0.54740      2.39395        -0.098617     -0.053882     -0.240442
      6.60559     -0.53145      5.88926         0.003112     -0.002437     -0.003385
      5.33480      0.85618      0.00000         0.036747      0.016576      0.838417
     12.10592     -1.95098      1.19698         0.111689     -0.022605     -0.689454
     13.77406     -1.95040      4.79434         0.000144      0.001187      0.000606
     11.68273     -3.35456      3.59093        -0.047152      0.040850      0.048776
     13.24117     -3.34856      7.29255         0.000908     -0.000905      0.000410
     10.72722     -0.53402      8.23256        -0.000921      0.000190     -0.000178
      9.56675     -1.95098      2.39395        -0.145851     -0.099299     -0.223295
     11.24126     -1.93535      5.94161         0.000936      0.000026     -0.000179
      9.98995     -0.54740      0.00000         0.013578      0.041416      0.859278
      2.79563      3.66334      1.19698         0.141361      0.008764     -0.679470
      4.48553      3.67474      4.78755         0.002036     -0.000829     -0.000815
      2.37243      2.25976      3.59093         0.016534      0.097033     -0.013675
      3.95500      2.27454      7.23094        -0.002291      0.000109     -0.009095
      1.42201      5.06926      8.21544        -0.000281      0.000044      0.001803
      0.25646      3.66334      2.39395        -0.107896     -0.103339     -0.202373
      1.92707      3.68134      5.93407        -0.000266     -0.001774      0.001387
      0.67965      5.06692      0.00000         0.032190      0.035220      0.860587
      7.45078      2.25976      1.19698         0.148715     -0.075874     -0.738346
      9.11395      2.26617      4.78824         0.002671      0.000649     -0.001667
      7.02758      0.85618      3.59093        -0.031285      0.167535     -0.064231
      8.60946      0.85629      7.26080         0.003294     -0.001191     -0.000540
      6.05244      3.50825      8.40966        -0.281007     -0.121021     -1.785205
      4.91160      2.25976      2.39395        -0.123791     -0.056371     -0.189005
      6.56259      2.31086      5.98820         0.003603     -0.014980     -0.013674
      5.33480      3.66334      0.00000         0.029080      0.013749      0.877344
     12.10592      0.85618      1.19698         0.069041      0.010825     -0.739606
     13.78095      0.86368      4.78941         0.000413     -0.000283     -0.001320
     11.68273     -0.54740      3.59093         0.007129      0.055034      0.003520
     13.25463     -0.53330      7.27625        -0.001038     -0.000129     -0.000645
     10.70891      2.26235      8.23105        -0.000434      0.000185      0.001337
      9.56675      0.85618      2.39395        -0.122961     -0.056181     -0.204783
     11.24206      0.87524      5.93639         0.000636     -0.000843      0.000462
      9.98995      2.25976      0.00000         0.051905      0.025139      0.846673
      2.79563      6.47050      1.19698         0.117449      0.001796     -0.686558
      4.48801      6.46612      4.78809         0.001664      0.002382     -0.002693
      2.37243      5.06692      3.59093         0.020928      0.051449      0.007263
      4.00813      5.07267      7.27188         0.005105     -0.002061     -0.001231
      1.40064      7.86932      8.20718         0.000479     -0.001843     -0.000072
      0.25646      6.47050      2.39395        -0.098698     -0.072210     -0.207461
      1.92537      6.47612      5.93542         0.003444      0.000528     -0.000080
      0.67965      7.87408      0.00000         0.008318     -0.026841      0.860615
      7.45078      5.06692      1.19698         0.127399      0.019362     -0.692446
      9.08640      5.07038      4.80218         0.002047     -0.000459     -0.002924
      7.02758      3.66334      3.59093        -0.124761      0.174485      0.298962
      8.60210      3.66258      7.26325         0.016564      0.001831     -0.012890
      6.04666      6.61136      8.39578        -0.003669      0.027622     -0.026407
      4.91160      5.06692      2.39395        -0.122520     -0.083987     -0.221105
      6.53327      5.08995      6.10286         0.001813     -0.002900     -0.010945
      5.33480      6.47050      0.00000         0.022181      0.047420      0.873489
     12.10592      3.66334      1.19698         0.092203     -0.009443     -0.731298
     13.77139      3.67499      4.79574        -0.000580     -0.001201      0.000993
     11.68273      2.25976      3.59093        -0.054243      0.041817      0.017074
     13.24134      2.27119      7.28155         0.000535      0.000802     -0.000997
     10.69001      5.06954      8.23289        -0.000633     -0.000630      0.000581
      9.56675      3.66334      2.39395        -0.124083     -0.056410     -0.153083
     11.22707      3.68239      5.93783        -0.001415     -0.000314     -0.000694
      9.98995      5.06692      0.00000         0.045306      0.026318      0.832474
      2.79563      9.27766      1.19698         0.140043     -0.015993     -0.659901
      4.47850      9.28807      4.78598         0.000270      0.000596     -0.000162
      2.37243      7.87408      3.59093        -0.016485      0.034540      0.083475
      3.95250      7.87257      7.22325         0.000903      0.002008     -0.001034
      1.38425     10.68552      8.20907         0.000536      0.000545      0.000271
      0.25646      9.27766      2.39395        -0.082810     -0.059720     -0.207609
      1.91601      9.28701      5.93357        -0.000605      0.000763     -0.001064
      0.67965     10.68124      0.00000         0.041546      0.041058      0.853257
      7.45078      7.87408      1.19698         0.141676      0.077502     -0.768237
      9.11444      7.88229      4.78931        -0.000554     -0.000063     -0.001057
      7.02758      6.47050      3.59093        -0.121066     -0.094390      0.342163
      8.60792      6.50450      7.25526         0.001571     -0.000017      0.000576
      6.06449      9.36448      8.20110         0.000369     -0.000097      0.004788
      4.91160      7.87408      2.39395        -0.095039     -0.122690     -0.233569
      6.56025      7.86547      5.98479        -0.001301      0.005918     -0.004641
      5.33480      9.27766      0.00000         0.040817      0.036478      0.844988
     12.10592      6.47050      1.19698         0.110396      0.007706     -0.719716
     13.77086      6.47815      4.79861        -0.000586     -0.000072     -0.000576
     11.68273      5.06692      3.59093        -0.122508      0.090989      0.046971
     13.23198      5.07693      7.30480         0.000758     -0.000203     -0.000225
     10.71653      7.88726      8.24037        -0.000185     -0.000463      0.000549
      9.56675      6.47050      2.39395        -0.072065     -0.114149     -0.111611
     11.22471      6.48352      5.94211         0.002116     -0.000774     -0.000439
      9.98995      7.87408      0.00000         0.028650      0.060823      0.826155
      6.28758      3.65001     10.13123         0.264831      0.189546      1.862011
      6.24806      6.51874     10.17454         0.008650     -0.048125      0.015509
 -----------------------------------------------------------------------------------
    total drift:                                0.014976      0.001743      0.004721
  FORCES: max atom, RMS     1.890278    0.191017
  Number: max atom                97
  FORCE total and by dimension    1.890974    1.862011


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -555.15601231 eV

  energy  without entropy=     -555.08384289  energy(sigma->0) =     -555.13195583
 
 d Force =-0.2281718E-01[-0.186E+00, 0.141E+00]  d Energy =-0.7398035E-02-0.154E-01
 d Force =-0.1262916E+03[-0.129E+03,-0.124E+03]  d Ewald  =-0.1262589E+03-0.327E-01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.2390: real time    0.2511


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:   3/  6
  Displacement:        2/  2
  Total:               6/ 12
  Warning from LATTYP: Monoclinic adjustement (A1->A3, A2->A1, A3->A2)!
  Warning from LATTYP: Got some problem with cell dimensions!
  Tried to take original basis but could not verify dimensions!
  LATTYP: Found a simple monoclinic cell.
 ALAT       =    15.6296026899
 B/A-ratio  =     1.1758992359
 C/A-ratio  =     1.7960530202
 COS(beta)  =    -0.9339475705
  
  Lattice vectors:
  
 A1 = ( -13.9654422400,  -7.0178987800,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000, -18.3788378600)
 A3 = (  27.9308844800,   2.8071595100,   0.0000000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


Analysis of constrained symmetry for selective dynamics:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The constrained configuration has the point symmetry C_1 .
 
 KPOINTS: mesh auto                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      2 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.000000  0.500000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.013426  0.044529  0.000000      1.000000
 
    WAVPRE:  cpu time    0.0660: real time    0.0660
 FEWALD executed in parallel
    FEWALD:  cpu time    0.0030: real time    0.0032
    ORTHCH:  cpu time    3.9194: real time    3.9197
     LOOP+:  cpu time  720.6224: real time  721.3174


----------------------------------------- Iteration    8(   1)  ---------------------------------------


    POTLOK:  cpu time    0.2030: real time    0.2032
    SETDIJ:  cpu time    0.0260: real time    0.0257
     EDDAV:  cpu time   35.5456: real time   35.5487
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    1.5888: real time    1.5886
    MIXING:  cpu time    0.0100: real time    0.0105
    --------------------------------------------
      LOOP:  cpu time   37.3763: real time   37.3808

 eigenvalue-minimisations  :  2400
 total energy-change (2. order) :-0.1357552E-01  (-0.2682871E+01)
 number of electron     971.9999941 magnetization 
 augmentation part      302.0190999 magnetization 

  free energy =  -0.555169587463E+03  energy without entropy=  -0.555100585197E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(   2)  ---------------------------------------


    POTLOK:  cpu time    0.2410: real time    0.2415
    SETDIJ:  cpu time    0.0290: real time    0.0285
    EDDIAG:  cpu time    6.9529: real time    6.9539
  RMM-DIIS:  cpu time   15.7216: real time   15.7228
    ORTHCH:  cpu time    2.7946: real time    2.7945
       DOS:  cpu time    0.0010: real time    0.0013
    CHARGE:  cpu time    1.5828: real time    1.5823
    MIXING:  cpu time    0.0090: real time    0.0091
    --------------------------------------------
      LOOP:  cpu time   27.3318: real time   27.3368

 eigenvalue-minimisations  :  2416
 total energy-change (2. order) :-0.5431085E+00  (-0.6604019E-01)
 number of electron     971.9999935 magnetization 
 augmentation part      302.2669999 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1216
  0.1216

  free energy =  -0.555712695957E+03  energy without entropy=  -0.555618634948E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(   3)  ---------------------------------------


    POTLOK:  cpu time    0.2410: real time    0.2412
    SETDIJ:  cpu time    0.0280: real time    0.0279
    EDDIAG:  cpu time    6.9449: real time    6.9452
  RMM-DIIS:  cpu time   12.8420: real time   12.8434
    ORTHCH:  cpu time    2.5136: real time    2.5140
       DOS:  cpu time    0.0020: real time    0.0019
    CHARGE:  cpu time    1.3298: real time    1.3301
    MIXING:  cpu time    0.0110: real time    0.0111
    --------------------------------------------
      LOOP:  cpu time   23.9124: real time   23.9281

 eigenvalue-minimisations  :  2432
 total energy-change (2. order) : 0.4320427E+00  (-0.1004046E-01)
 number of electron     971.9999940 magnetization 
 augmentation part      302.0641407 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1233
  0.1233  0.1233

  free energy =  -0.555280653299E+03  energy without entropy=  -0.555227206400E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(   4)  ---------------------------------------


    POTLOK:  cpu time    0.2110: real time    0.2112
    SETDIJ:  cpu time    0.0230: real time    0.0228
    EDDIAG:  cpu time    6.3060: real time    6.3070
  RMM-DIIS:  cpu time   13.8029: real time   13.8034
    ORTHCH:  cpu time    2.4866: real time    2.4868
       DOS:  cpu time    0.0010: real time    0.0016
    CHARGE:  cpu time    1.4218: real time    1.4214
    MIXING:  cpu time    0.0120: real time    0.0116
    --------------------------------------------
      LOOP:  cpu time   24.2653: real time   24.2787

 eigenvalue-minimisations  :  2556
 total energy-change (2. order) : 0.7420350E-01  (-0.2775716E-02)
 number of electron     971.9999940 magnetization 
 augmentation part      302.0530866 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2636
  0.5610  0.1630  0.0669

  free energy =  -0.555206449797E+03  energy without entropy=  -0.555132444169E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(   5)  ---------------------------------------


    POTLOK:  cpu time    0.2190: real time    0.2190
    SETDIJ:  cpu time    0.0270: real time    0.0264
    EDDIAG:  cpu time    6.5660: real time    6.5668
  RMM-DIIS:  cpu time   15.8746: real time   15.8758
    ORTHCH:  cpu time    2.8126: real time    2.8129
       DOS:  cpu time    0.0010: real time    0.0016
    CHARGE:  cpu time    1.5818: real time    1.5812
    MIXING:  cpu time    0.0110: real time    0.0115
    --------------------------------------------
      LOOP:  cpu time   27.0929: real time   27.1101

 eigenvalue-minimisations  :  2436
 total energy-change (2. order) :-0.9607657E-02  (-0.1288667E-02)
 number of electron     971.9999939 magnetization 
 augmentation part      302.0725782 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2760
  0.7598  0.1705  0.0659  0.1077

  free energy =  -0.555216057454E+03  energy without entropy=  -0.555144306566E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(   6)  ---------------------------------------


    POTLOK:  cpu time    0.2400: real time    0.2396
    SETDIJ:  cpu time    0.0260: real time    0.0261
    EDDIAG:  cpu time    6.9669: real time    6.9678
  RMM-DIIS:  cpu time   15.7406: real time   15.7412
    ORTHCH:  cpu time    2.7956: real time    2.7964
       DOS:  cpu time    0.0020: real time    0.0015
    CHARGE:  cpu time    1.5838: real time    1.5842
    MIXING:  cpu time    0.0140: real time    0.0137
    --------------------------------------------
      LOOP:  cpu time   27.3698: real time   27.3837

 eigenvalue-minimisations  :  2421
 total energy-change (2. order) : 0.1330761E-01  (-0.4946678E-03)
 number of electron     971.9999940 magnetization 
 augmentation part      302.0758615 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3136
  0.9492  0.3067  0.1527  0.0654  0.0941

  free energy =  -0.555202749845E+03  energy without entropy=  -0.555128444049E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(   7)  ---------------------------------------


    POTLOK:  cpu time    0.2360: real time    0.2371
    SETDIJ:  cpu time    0.0260: real time    0.0258
    EDDIAG:  cpu time    6.9229: real time    6.9236
  RMM-DIIS:  cpu time   13.4530: real time   13.4545
    ORTHCH:  cpu time    2.4456: real time    2.4458
       DOS:  cpu time    0.0010: real time    0.0012
    CHARGE:  cpu time    1.4938: real time    1.4935
    MIXING:  cpu time    0.0120: real time    0.0124
    --------------------------------------------
      LOOP:  cpu time   24.5913: real time   24.6072

 eigenvalue-minimisations  :  2433
 total energy-change (2. order) : 0.2098456E-02  (-0.2334309E-03)
 number of electron     971.9999940 magnetization 
 augmentation part      302.0456354 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3679
  1.2475  0.4775  0.1636  0.1622  0.0654  0.0912

  free energy =  -0.555200651389E+03  energy without entropy=  -0.555130568132E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(   8)  ---------------------------------------


    POTLOK:  cpu time    0.2240: real time    0.2236
    SETDIJ:  cpu time    0.0240: real time    0.0241
    EDDIAG:  cpu time    6.2041: real time    6.2050
  RMM-DIIS:  cpu time   12.8760: real time   12.8774
    ORTHCH:  cpu time    2.4386: real time    2.4383
       DOS:  cpu time    0.0010: real time    0.0011
    CHARGE:  cpu time    1.4958: real time    1.4962
    MIXING:  cpu time    0.0140: real time    0.0135
    --------------------------------------------
      LOOP:  cpu time   23.2785: real time   23.2939

 eigenvalue-minimisations  :  2433
 total energy-change (2. order) : 0.8536015E-03  (-0.1521080E-03)
 number of electron     971.9999940 magnetization 
 augmentation part      302.0650073 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4089
  1.5442  0.5739  0.2853  0.1656  0.1374  0.0654  0.0908

  free energy =  -0.555199797787E+03  energy without entropy=  -0.555127716712E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1760: real time    0.1753
    SETDIJ:  cpu time    0.0200: real time    0.0204
    EDDIAG:  cpu time    6.3290: real time    6.3295
  RMM-DIIS:  cpu time   16.1126: real time   16.1340
    ORTHCH:  cpu time    2.7966: real time    2.7973
       DOS:  cpu time    0.0010: real time    0.0015
    CHARGE:  cpu time    1.5848: real time    1.5850
    MIXING:  cpu time    0.0170: real time    0.0171
    --------------------------------------------
      LOOP:  cpu time   27.0379: real time   27.0738

 eigenvalue-minimisations  :  2498
 total energy-change (2. order) : 0.1216787E-03  (-0.1133852E-03)
 number of electron     971.9999940 magnetization 
 augmentation part      302.0510266 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4934
  2.0017  0.8919  0.4349  0.1877  0.0654  0.1513  0.0905  0.1236

  free energy =  -0.555199676109E+03  energy without entropy=  -0.555127955662E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(  10)  ---------------------------------------


    POTLOK:  cpu time    0.2360: real time    0.2365
    SETDIJ:  cpu time    0.0260: real time    0.0259
    EDDIAG:  cpu time    6.9599: real time    6.9611
  RMM-DIIS:  cpu time   15.6376: real time   15.6396
    ORTHCH:  cpu time    2.8036: real time    2.8041
       DOS:  cpu time    0.0020: real time    0.0021
    CHARGE:  cpu time    1.5678: real time    1.5682
    MIXING:  cpu time    0.0150: real time    0.0153
    --------------------------------------------
      LOOP:  cpu time   27.2519: real time   27.2661

 eigenvalue-minimisations  :  2422
 total energy-change (2. order) :-0.1189723E-03  (-0.7204837E-04)
 number of electron     971.9999940 magnetization 
 augmentation part      302.0520153 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4735
  2.0737  0.9440  0.4495  0.2056  0.0654  0.0904  0.1631  0.1471  0.1225

  free energy =  -0.555199795081E+03  energy without entropy=  -0.555127581118E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(  11)  ---------------------------------------


    POTLOK:  cpu time    0.2370: real time    0.2370
    SETDIJ:  cpu time    0.0270: real time    0.0276
    EDDIAG:  cpu time    6.8780: real time    6.8779
  RMM-DIIS:  cpu time   12.6981: real time   12.6994
    ORTHCH:  cpu time    2.4376: real time    2.4382
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    1.3698: real time    1.3706
    MIXING:  cpu time    0.0150: real time    0.0150
    --------------------------------------------
      LOOP:  cpu time   23.6654: real time   23.6817

 eigenvalue-minimisations  :  2432
 total energy-change (2. order) : 0.4787980E-03  (-0.2047372E-04)
 number of electron     971.9999940 magnetization 
 augmentation part      302.0561852 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4534
  2.1025  0.9659  0.4675  0.2869  0.1830  0.0654  0.1506  0.1263  0.0905  0.0957

  free energy =  -0.555199316283E+03  energy without entropy=  -0.555127648138E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(  12)  ---------------------------------------


    POTLOK:  cpu time    0.2320: real time    0.2323
    SETDIJ:  cpu time    0.0230: real time    0.0226
    EDDIAG:  cpu time    6.0691: real time    6.0698
  RMM-DIIS:  cpu time   12.6411: real time   12.6416
    ORTHCH:  cpu time    2.4936: real time    2.4943
       DOS:  cpu time    0.0010: real time    0.0013
    CHARGE:  cpu time    1.5328: real time    1.5326
    MIXING:  cpu time    0.0170: real time    0.0170
    --------------------------------------------
      LOOP:  cpu time   23.0095: real time   23.0245

 eigenvalue-minimisations  :  2411
 total energy-change (2. order) : 0.2286612E-03  (-0.1258030E-04)
 number of electron     971.9999940 magnetization 
 augmentation part      302.0554308 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4606
  2.1172  0.9793  0.6193  0.4248  0.2255  0.1789  0.1511  0.0654  0.1242  0.0906
  0.0901

  free energy =  -0.555199087622E+03  energy without entropy=  -0.555127035415E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(  13)  ---------------------------------------


    POTLOK:  cpu time    0.2340: real time    0.2333
    SETDIJ:  cpu time    0.0280: real time    0.0280
    EDDIAG:  cpu time    6.9289: real time    6.9297
  RMM-DIIS:  cpu time   15.5506: real time   15.5523
    ORTHCH:  cpu time    2.8136: real time    2.8138
       DOS:  cpu time    0.0020: real time    0.0015
    CHARGE:  cpu time    1.5928: real time    1.5931
    MIXING:  cpu time    0.0200: real time    0.0197
    --------------------------------------------
      LOOP:  cpu time   27.1709: real time   27.1847

 eigenvalue-minimisations  :  2419
 total energy-change (2. order) :-0.1063079E-04  (-0.4641469E-05)
 number of electron     971.9999940 magnetization 
 augmentation part      302.0540313 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5182
  2.1771  1.4428  0.9832  0.4486  0.2847  0.0654  0.1904  0.1712  0.1503  0.1238
  0.0905  0.0898

  free energy =  -0.555199098253E+03  energy without entropy=  -0.555127410042E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(  14)  ---------------------------------------


    POTLOK:  cpu time    0.2330: real time    0.2334
    SETDIJ:  cpu time    0.0270: real time    0.0269
    EDDIAG:  cpu time    6.9469: real time    6.9473
  RMM-DIIS:  cpu time   15.4626: real time   15.4648
    ORTHCH:  cpu time    2.7746: real time    2.7744
       DOS:  cpu time    0.0020: real time    0.0014
    CHARGE:  cpu time    1.5848: real time    1.5851
    MIXING:  cpu time    0.0170: real time    0.0169
    --------------------------------------------
      LOOP:  cpu time   27.0489: real time   27.0644

 eigenvalue-minimisations  :  2405
 total energy-change (2. order) :-0.5909578E-04  (-0.2745515E-05)
 number of electron     971.9999940 magnetization 
 augmentation part      302.0549644 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5402
  2.3148  1.8469  0.9833  0.4475  0.3335  0.2309  0.0654  0.1857  0.1609  0.1495
  0.1239  0.0905  0.0898

  free energy =  -0.555199157348E+03  energy without entropy=  -0.555127146150E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(  15)  ---------------------------------------


    POTLOK:  cpu time    0.2360: real time    0.2360
    SETDIJ:  cpu time    0.0270: real time    0.0268
    EDDIAG:  cpu time    6.2530: real time    6.2537
  RMM-DIIS:  cpu time   12.9320: real time   12.9333
    ORTHCH:  cpu time    2.4776: real time    2.4780
       DOS:  cpu time    0.0010: real time    0.0011
    CHARGE:  cpu time    1.4058: real time    1.4057
    MIXING:  cpu time    0.0180: real time    0.0181
    --------------------------------------------
      LOOP:  cpu time   23.3504: real time   23.3661

 eigenvalue-minimisations  :  2393
 total energy-change (2. order) :-0.2737198E-04  (-0.1385255E-05)
 number of electron     971.9999940 magnetization 
 augmentation part      302.0548609 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5392
  2.4046  1.9238  0.9781  0.4398  0.4398  0.2922  0.0654  0.2137  0.1792  0.1582
  0.1498  0.1238  0.0905  0.0898

  free energy =  -0.555199184720E+03  energy without entropy=  -0.555127339094E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(  16)  ---------------------------------------


    POTLOK:  cpu time    0.2140: real time    0.2142
    SETDIJ:  cpu time    0.0260: real time    0.0258
    EDDIAG:  cpu time    6.0751: real time    6.0753
  RMM-DIIS:  cpu time   11.0003: real time   11.0013
    ORTHCH:  cpu time    2.5936: real time    2.5941
       DOS:  cpu time    0.0020: real time    0.0012
    CHARGE:  cpu time    1.5718: real time    1.5727
    MIXING:  cpu time    0.0220: real time    0.0214
    --------------------------------------------
      LOOP:  cpu time   21.5057: real time   21.5191

 eigenvalue-minimisations  :  2019
 total energy-change (2. order) :-0.2375239E-04  (-0.6132771E-06)
 number of electron     971.9999940 magnetization 
 augmentation part      302.0552314 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5537
  2.4952  1.9950  0.9296  0.7879  0.4676  0.3328  0.2486  0.0654  0.1955  0.1774
  0.1573  0.1490  0.1238  0.0905  0.0898

  free energy =  -0.555199208473E+03  energy without entropy=  -0.555127321453E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(  17)  ---------------------------------------


    POTLOK:  cpu time    0.2370: real time    0.2367
    SETDIJ:  cpu time    0.0260: real time    0.0259
    EDDIAG:  cpu time    6.9449: real time    6.9459
  RMM-DIIS:  cpu time   10.9773: real time   10.9782
    ORTHCH:  cpu time    2.8156: real time    2.8153
       DOS:  cpu time    0.0020: real time    0.0018
    CHARGE:  cpu time    1.5818: real time    1.5824
    MIXING:  cpu time    0.0180: real time    0.0178
    --------------------------------------------
      LOOP:  cpu time   22.6036: real time   22.6187

 eigenvalue-minimisations  :  1697
 total energy-change (2. order) :-0.3778984E-04  (-0.4229918E-06)
 number of electron     971.9999940 magnetization 
 augmentation part      302.0549849 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5576
  2.5524  2.0505  0.9830  0.9830  0.4594  0.3584  0.2805  0.2209  0.0654  0.1800
  0.1800  0.1494  0.1548  0.1238  0.0905  0.0898

  free energy =  -0.555199246263E+03  energy without entropy=  -0.555127369573E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(  18)  ---------------------------------------


    POTLOK:  cpu time    0.2370: real time    0.2372
    SETDIJ:  cpu time    0.0250: real time    0.0257
    EDDIAG:  cpu time    6.9159: real time    6.9165
  RMM-DIIS:  cpu time    9.9335: real time    9.9342
    ORTHCH:  cpu time    2.7966: real time    2.7965
       DOS:  cpu time    0.0020: real time    0.0017
    CHARGE:  cpu time    1.5858: real time    1.5861
    MIXING:  cpu time    0.0220: real time    0.0218
    --------------------------------------------
      LOOP:  cpu time   21.5187: real time   21.5325

 eigenvalue-minimisations  :  1509
 total energy-change (2. order) :-0.2706189E-04  (-0.2505457E-06)
 number of electron     971.9999940 magnetization 
 augmentation part      302.0550047 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5556
  2.5692  2.0970  1.0334  1.0334  0.4435  0.4435  0.3342  0.2582  0.0654  0.0905
  0.0898  0.2051  0.1238  0.1866  0.1490  0.1563  0.1662

  free energy =  -0.555199273324E+03  energy without entropy=  -0.555127386271E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(  19)  ---------------------------------------


    POTLOK:  cpu time    0.2400: real time    0.2405
    SETDIJ:  cpu time    0.0260: real time    0.0258
    EDDIAG:  cpu time    6.3920: real time    6.3920
  RMM-DIIS:  cpu time    7.6028: real time    7.6040
    ORTHCH:  cpu time    2.4766: real time    2.4767
       DOS:  cpu time    0.0020: real time    0.0017
    CHARGE:  cpu time    1.5048: real time    1.5054
    MIXING:  cpu time    0.0190: real time    0.0183
    --------------------------------------------
      LOOP:  cpu time   18.2642: real time   18.2778

 eigenvalue-minimisations  :  1428
 total energy-change (2. order) :-0.2308765E-04  (-0.1683760E-06)
 number of electron     971.9999940 magnetization 
 augmentation part      302.0550277 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5825
  2.6054  2.2303  1.1773  1.1773  0.7261  0.4710  0.3615  0.2887  0.0654  0.2323
  0.0905  0.0898  0.1238  0.1997  0.1778  0.1492  0.1543  0.1649

  free energy =  -0.555199296412E+03  energy without entropy=  -0.555127402221E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(  20)  ---------------------------------------


    POTLOK:  cpu time    0.2330: real time    0.2328
    SETDIJ:  cpu time    0.0220: real time    0.0221
    EDDIAG:  cpu time    5.9481: real time    5.9492
  RMM-DIIS:  cpu time    9.9155: real time    9.9167
    ORTHCH:  cpu time    2.4556: real time    2.4561
       DOS:  cpu time    0.0010: real time    0.0012
    CHARGE:  cpu time    1.3288: real time    1.3283
    MIXING:  cpu time    0.0180: real time    0.0185
    --------------------------------------------
      LOOP:  cpu time   19.9230: real time   19.9395

 eigenvalue-minimisations  :  1746
 total energy-change (2. order) :-0.4644375E-04  (-0.4628684E-06)
 number of electron     971.9999940 magnetization 
 augmentation part      302.0550752 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6307
  3.0346  2.4811  1.7020  1.0646  0.8800  0.4653  0.3775  0.3157  0.2550  0.0654
  0.2160  0.0905  0.0898  0.1238  0.1833  0.1780  0.1488  0.1540  0.1587

  free energy =  -0.555199342856E+03  energy without entropy=  -0.555127440153E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(  21)  ---------------------------------------


    POTLOK:  cpu time    0.2010: real time    0.2005
    SETDIJ:  cpu time    0.0240: real time    0.0243
    EDDIAG:  cpu time    6.6410: real time    6.6419
  RMM-DIIS:  cpu time   12.1062: real time   12.1066
    ORTHCH:  cpu time    2.8066: real time    2.8070
       DOS:  cpu time    0.0020: real time    0.0018
    CHARGE:  cpu time    1.5708: real time    1.5906
    MIXING:  cpu time    0.0230: real time    0.0237
    --------------------------------------------
      LOOP:  cpu time   23.3754: real time   23.4095

 eigenvalue-minimisations  :  1887
 total energy-change (2. order) :-0.4712140E-04  (-0.6796769E-06)
 number of electron     971.9999940 magnetization 
 augmentation part      302.0551080 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6473
  3.5222  2.5174  1.8008  1.0342  0.9241  0.4564  0.4020  0.3699  0.2909  0.0654
  0.2453  0.0905  0.0898  0.2019  0.1238  0.1848  0.1717  0.1567  0.1493  0.1493

  free energy =  -0.555199389977E+03  energy without entropy=  -0.555127490792E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(  22)  ---------------------------------------


    POTLOK:  cpu time    0.2390: real time    0.2388
    SETDIJ:  cpu time    0.0270: real time    0.0273
    EDDIAG:  cpu time    6.9209: real time    6.9215
  RMM-DIIS:  cpu time    9.9765: real time    9.9771
    ORTHCH:  cpu time    2.7886: real time    2.7890
       DOS:  cpu time    0.0020: real time    0.0013
    CHARGE:  cpu time    1.5858: real time    1.5861
    MIXING:  cpu time    0.0230: real time    0.0228
    --------------------------------------------
      LOOP:  cpu time   21.5647: real time   21.5772

 eigenvalue-minimisations  :  1521
 total energy-change (2. order) :-0.1729556E-04  (-0.2253120E-06)
 number of electron     971.9999940 magnetization 
 augmentation part      302.0550688 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6587
  3.8210  2.5364  1.8386  0.9869  0.9869  0.6052  0.4799  0.3924  0.3191  0.2673
  0.0654  0.2232  0.0905  0.0898  0.2023  0.1238  0.1808  0.1700  0.1556  0.1500
  0.1475

  free energy =  -0.555199407273E+03  energy without entropy=  -0.555127518349E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(  23)  ---------------------------------------


    POTLOK:  cpu time    0.2370: real time    0.2371
    SETDIJ:  cpu time    0.0260: real time    0.0266
    EDDIAG:  cpu time    6.8860: real time    6.8864
  RMM-DIIS:  cpu time    7.4779: real time    7.4782
    ORTHCH:  cpu time    2.4246: real time    2.4246
       DOS:  cpu time    0.0010: real time    0.0012
    CHARGE:  cpu time    1.4978: real time    1.4982
    MIXING:  cpu time    0.0240: real time    0.0238
    --------------------------------------------
      LOOP:  cpu time   18.5742: real time   18.5911

 eigenvalue-minimisations  :  1455
 total energy-change (2. order) :-0.1253570E-04  (-0.1405370E-06)
 number of electron     971.9999940 magnetization 
 augmentation part      302.0550873 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6835
  4.1975  2.5626  1.8842  1.0871  1.0871  0.8419  0.4770  0.4071  0.3604  0.2993
  0.0654  0.2489  0.0905  0.0898  0.2172  0.1238  0.1933  0.1819  0.1689  0.1561
  0.1493  0.1478

  free energy =  -0.555199419809E+03  energy without entropy=  -0.555127526900E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(  24)  ---------------------------------------


    POTLOK:  cpu time    0.2210: real time    0.2215
    SETDIJ:  cpu time    0.0250: real time    0.0245
    EDDIAG:  cpu time    6.1981: real time    6.2002
  RMM-DIIS:  cpu time    7.8528: real time    7.8530
    ORTHCH:  cpu time    2.5166: real time    2.5165
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    1.4408: real time    1.4408
    MIXING:  cpu time    0.0240: real time    0.0241
    --------------------------------------------
      LOOP:  cpu time   18.2802: real time   18.2945

 eigenvalue-minimisations  :  1446
 total energy-change (2. order) :-0.1114329E-04  (-0.1382188E-06)
 number of electron     971.9999940 magnetization 
 augmentation part      302.0550630 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7062
  4.6038  2.5843  1.9338  1.2915  1.1550  0.8636  0.5404  0.4500  0.4139  0.3255
  0.2744  0.0654  0.2383  0.0905  0.0898  0.1238  0.2068  0.1914  0.1800  0.1687
  0.1557  0.1494  0.1473

  free energy =  -0.555199430952E+03  energy without entropy=  -0.555127537744E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(  25)  ---------------------------------------


    POTLOK:  cpu time    0.2140: real time    0.2143
    SETDIJ:  cpu time    0.0250: real time    0.0248
    EDDIAG:  cpu time    6.0241: real time    6.0248
  RMM-DIIS:  cpu time    7.9648: real time    8.7564
    ORTHCH:  cpu time    2.8206: real time    2.8201
       DOS:  cpu time    0.0010: real time    0.0018
    CHARGE:  cpu time    1.5808: real time    1.5801
    MIXING:  cpu time    0.0290: real time    0.0289
    --------------------------------------------
      LOOP:  cpu time   18.6592: real time   19.4646

 eigenvalue-minimisations  :  1376
 total energy-change (2. order) :-0.6368005E-05  (-0.9240346E-07)
 number of electron     971.9999940 magnetization 
 augmentation part      302.0550811 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7430
  5.2085  2.6099  2.0453  1.6276  1.1024  0.8228  0.8228  0.4636  0.4317  0.3454
  0.3049  0.0654  0.2601  0.0905  0.0898  0.2291  0.1238  0.2028  0.1853  0.1794
  0.1680  0.1558  0.1494  0.1473

  free energy =  -0.555199437320E+03  energy without entropy=  -0.555127544926E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(  26)  ---------------------------------------


    POTLOK:  cpu time    0.2410: real time    0.2420
    SETDIJ:  cpu time    0.0270: real time    0.0273
    EDDIAG:  cpu time    6.8780: real time    6.8781
  RMM-DIIS:  cpu time    8.8147: real time    8.8157
    ORTHCH:  cpu time    2.7996: real time    2.7991
       DOS:  cpu time    0.0010: real time    0.0015
    CHARGE:  cpu time    1.5758: real time    1.5757
    MIXING:  cpu time    0.0300: real time    0.0300
    --------------------------------------------
      LOOP:  cpu time   20.3669: real time   20.3822

 eigenvalue-minimisations  :  1305
 total energy-change (2. order) :-0.4034213E-05  (-0.7213626E-07)
 number of electron     971.9999940 magnetization 
 augmentation part      302.0550502 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7600
  5.6779  2.6292  2.1690  1.7464  1.0954  0.9116  0.9116  0.4653  0.4484  0.3658
  0.3222  0.0654  0.2726  0.2410  0.0905  0.0898  0.2106  0.1238  0.1947  0.1810
  0.1493  0.1472  0.1558  0.1708  0.1648

  free energy =  -0.555199441354E+03  energy without entropy=  -0.555127553380E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(  27)  ---------------------------------------


    POTLOK:  cpu time    0.2340: real time    0.2348
    SETDIJ:  cpu time    0.0260: real time    0.0261
    EDDIAG:  cpu time    6.8840: real time    6.8841
  RMM-DIIS:  cpu time    7.5888: real time    7.5893
    ORTHCH:  cpu time    2.6536: real time    2.6543
       DOS:  cpu time    0.0090: real time    0.0091
    CHARGE:  cpu time    1.2208: real time    1.2204
    MIXING:  cpu time    0.0320: real time    0.0324
    --------------------------------------------
      LOOP:  cpu time   18.6502: real time   18.6651

 eigenvalue-minimisations  :  1169
 total energy-change (2. order) :-0.1847642E-05  (-0.4376052E-07)
 number of electron     971.9999940 magnetization 
 augmentation part      302.0550833 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7580
  5.8819  2.6467  2.2479  1.7835  1.0798  0.9339  0.9339  0.4705  0.4705  0.3966
  0.3487  0.2956  0.0654  0.2634  0.0905  0.0898  0.2325  0.2079  0.1238  0.1902
  0.1811  0.1689  0.1562  0.1466  0.1494  0.1525

  free energy =  -0.555199443202E+03  energy without entropy=  -0.555127548610E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(  28)  ---------------------------------------


    POTLOK:  cpu time    0.1890: real time    0.1900
    SETDIJ:  cpu time    0.0230: real time    0.0229
    EDDIAG:  cpu time    6.2121: real time    6.2129
  RMM-DIIS:  cpu time    6.4940: real time    6.4950
    ORTHCH:  cpu time    2.4706: real time    2.4713
       DOS:  cpu time    0.0010: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time   15.3917: real time   15.4079

 eigenvalue-minimisations  :   975
 total energy-change (2. order) :-0.8050702E-06  (-0.2643605E-07)
 number of electron     971.9999940 magnetization 
 augmentation part      302.0550833 magnetization 

  free energy =  -0.555199444007E+03  energy without entropy=  -0.555127552270E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215
  (the norm of the test charge is              1.0000)
       1 -55.3375       2 -55.5263       3 -55.6171       4 -55.3378       5 -55.0063
       6 -55.6131       7 -55.7058       8 -54.7821       9 -55.3018      10 -55.5470
      11 -55.5926      12 -55.3461      13 -55.1297      14 -55.6147      15 -55.7302
      16 -54.7683      17 -55.3636      18 -55.5136      19 -55.6100      20 -55.3719
      21 -55.0141      22 -55.6393      23 -55.6985      24 -54.7951      25 -55.3515
      26 -55.5342      27 -55.6085      28 -55.3944      29 -54.9611      30 -55.6240
      31 -55.7046      32 -54.7774      33 -55.3322      34 -55.5108      35 -55.5679
      36 -55.3608      37 -56.5233      38 -55.6256      39 -55.6750      40 -54.7960
      41 -55.3520      42 -55.5238      43 -55.6293      44 -55.3614      45 -55.0162
      46 -55.6409      47 -55.7098      48 -54.7962      49 -55.3619      50 -55.5242
      51 -55.6342      52 -55.2945      53 -55.0087      54 -55.6239      55 -55.7061
      56 -54.7819      57 -55.3431      58 -55.4922      59 -55.5454      60 -55.3438
      61 -56.5075      62 -55.6539      63 -55.6426      64 -54.7936      65 -55.3456
      66 -55.5197      67 -55.6093      68 -55.3493      69 -55.0070      70 -55.6199
      71 -55.7064      72 -54.7835      73 -55.3388      74 -55.5393      75 -55.6232
      76 -55.4080      77 -55.0425      78 -55.6076      79 -55.7139      80 -54.7797
      81 -55.3312      82 -55.5102      83 -55.5508      84 -55.3488      85 -55.1077
      86 -55.6276      87 -55.6934      88 -54.7690      89 -55.3504      90 -55.5092
      91 -55.5955      92 -55.3328      93 -54.9927      94 -55.6199      95 -55.7063
      96 -54.7848      97 -74.6945      98 -74.6762
 
 
 
 E-fermi :   1.1136     XC(G=0):  -8.0056     alpha+bet : -6.7114


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -16.9034      2.00000
      2     -16.7502      2.00000
      3      -8.1805      2.00000
      4      -7.2433      2.00000
      5      -7.2248      2.00000
      6      -6.9006      2.00000
      7      -6.6678      2.00000
      8      -6.6592      2.00000
      9      -6.4696      2.00000
     10      -6.4613      2.00000
     11      -6.2278      2.00000
     12      -6.2076      2.00000
     13      -5.7169      2.00000
     14      -5.6917      2.00000
     15      -5.5957      2.00000
     16      -5.5748      2.00000
     17      -5.5621      2.00000
     18      -5.5484      2.00000
     19      -5.5078      2.00000
     20      -5.4872      2.00000
     21      -5.4703      2.00000
     22      -5.4643      2.00000
     23      -5.4519      2.00000
     24      -5.4407      2.00000
     25      -5.3804      2.00000
     26      -5.3253      2.00000
     27      -5.3028      2.00000
     28      -5.2375      2.00000
     29      -5.2301      2.00000
     30      -5.2085      2.00000
     31      -5.1207      2.00000
     32      -5.1042      2.00000
     33      -5.0810      2.00000
     34      -5.0747      2.00000
     35      -4.9787      2.00000
     36      -4.9467      2.00000
     37      -4.9262      2.00000
     38      -4.8932      2.00000
     39      -4.8742      2.00000
     40      -4.8533      2.00000
     41      -4.8466      2.00000
     42      -4.8172      2.00000
     43      -4.8048      2.00000
     44      -4.7743      2.00000
     45      -4.7683      2.00000
     46      -4.7240      2.00000
     47      -4.7023      2.00000
     48      -4.6886      2.00000
     49      -4.6801      2.00000
     50      -4.6730      2.00000
     51      -4.6640      2.00000
     52      -4.6450      2.00000
     53      -4.6371      2.00000
     54      -4.6316      2.00000
     55      -4.6201      2.00000
     56      -4.5983      2.00000
     57      -4.5896      2.00000
     58      -4.5794      2.00000
     59      -4.5557      2.00000
     60      -4.5433      2.00000
     61      -4.5276      2.00000
     62      -4.5142      2.00000
     63      -4.5129      2.00000
     64      -4.4929      2.00000
     65      -4.4915      2.00000
     66      -4.4723      2.00000
     67      -4.4708      2.00000
     68      -4.4504      2.00000
     69      -4.4462      2.00000
     70      -4.4201      2.00000
     71      -4.4130      2.00000
     72      -4.3908      2.00000
     73      -4.3795      2.00000
     74      -4.3560      2.00000
     75      -4.3430      2.00000
     76      -4.3301      2.00000
     77      -4.3101      2.00000
     78      -4.2941      2.00000
     79      -4.2800      2.00000
     80      -4.2328      2.00000
     81      -4.2203      2.00000
     82      -4.1900      2.00000
     83      -4.1845      2.00000
     84      -4.1712      2.00000
     85      -4.0837      2.00000
     86      -4.0660      2.00000
     87      -4.0613      2.00000
     88      -4.0552      2.00000
     89      -4.0377      2.00000
     90      -4.0254      2.00000
     91      -4.0190      2.00000
     92      -4.0162      2.00000
     93      -3.9950      2.00000
     94      -3.9893      2.00000
     95      -3.9668      2.00000
     96      -3.9518      2.00000
     97      -3.9478      2.00000
     98      -3.9361      2.00000
     99      -3.9337      2.00000
    100      -3.8964      2.00000
    101      -3.8609      2.00000
    102      -3.8437      2.00000
    103      -3.8102      2.00000
    104      -3.8011      2.00000
    105      -3.7962      2.00000
    106      -3.7577      2.00000
    107      -3.7284      2.00000
    108      -3.6843      2.00000
    109      -3.6795      2.00000
    110      -3.6698      2.00000
    111      -3.6504      2.00000
    112      -3.6372      2.00000
    113      -3.6146      2.00000
    114      -3.5960      2.00000
    115      -3.5867      2.00000
    116      -3.5818      2.00000
    117      -3.5584      2.00000
    118      -3.5285      2.00000
    119      -3.4958      2.00000
    120      -3.4929      2.00000
    121      -3.4842      2.00000
    122      -3.4754      2.00000
    123      -3.4487      2.00000
    124      -3.4408      2.00000
    125      -3.4322      2.00000
    126      -3.4307      2.00000
    127      -3.3772      2.00000
    128      -3.3597      2.00000
    129      -3.3350      2.00000
    130      -3.3044      2.00000
    131      -3.2895      2.00000
    132      -3.2752      2.00000
    133      -3.2614      2.00000
    134      -3.2472      2.00000
    135      -3.2337      2.00000
    136      -3.2197      2.00000
    137      -3.1882      2.00000
    138      -3.1800      2.00000
    139      -3.1672      2.00000
    140      -3.1518      2.00000
    141      -3.1361      2.00000
    142      -3.1321      2.00000
    143      -3.1244      2.00000
    144      -3.1175      2.00000
    145      -3.1149      2.00000
    146      -3.1032      2.00000
    147      -3.0984      2.00000
    148      -3.0673      2.00000
    149      -3.0623      2.00000
    150      -3.0513      2.00000
    151      -3.0474      2.00000
    152      -3.0358      2.00000
    153      -3.0092      2.00000
    154      -2.9763      2.00000
    155      -2.9648      2.00000
    156      -2.9631      2.00000
    157      -2.9612      2.00000
    158      -2.9453      2.00000
    159      -2.9134      2.00000
    160      -2.9069      2.00000
    161      -2.8747      2.00000
    162      -2.8665      2.00000
    163      -2.8438      2.00000
    164      -2.8289      2.00000
    165      -2.8111      2.00000
    166      -2.7988      2.00000
    167      -2.7935      2.00000
    168      -2.7875      2.00000
    169      -2.7659      2.00000
    170      -2.7481      2.00000
    171      -2.7358      2.00000
    172      -2.7248      2.00000
    173      -2.7219      2.00000
    174      -2.7105      2.00000
    175      -2.7010      2.00000
    176      -2.6926      2.00000
    177      -2.6857      2.00000
    178      -2.6582      2.00000
    179      -2.6486      2.00000
    180      -2.6408      2.00000
    181      -2.6360      2.00000
    182      -2.6249      2.00000
    183      -2.6171      2.00000
    184      -2.6155      2.00000
    185      -2.6058      2.00000
    186      -2.5879      2.00000
    187      -2.5801      2.00000
    188      -2.5729      2.00000
    189      -2.5557      2.00000
    190      -2.5515      2.00000
    191      -2.5310      2.00000
    192      -2.5144      2.00000
    193      -2.5047      2.00000
    194      -2.4864      2.00000
    195      -2.4555      2.00000
    196      -2.4452      2.00000
    197      -2.4378      2.00000
    198      -2.4311      2.00000
    199      -2.4214      2.00000
    200      -2.4105      2.00000
    201      -2.3907      2.00000
    202      -2.3808      2.00000
    203      -2.3615      2.00000
    204      -2.3524      2.00000
    205      -2.3480      2.00000
    206      -2.3469      2.00000
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    200      -2.4025      2.00000
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    276      -1.5494      2.00000
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    278      -1.5332      2.00000
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    280      -1.5128      2.00000
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    282      -1.4809      2.00000
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    284      -1.4531      2.00000
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    286      -1.4224      2.00000
    287      -1.3929      2.00000
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    290      -1.3470      2.00000
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    294      -1.3057      2.00000
    295      -1.3004      2.00000
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    299      -1.2525      2.00000
    300      -1.2425      2.00000
    301      -1.2326      2.00000
    302      -1.2266      2.00000
    303      -1.1739      2.00000
    304      -1.1559      2.00000
    305      -1.1497      2.00000
    306      -1.1348      2.00000
    307      -1.1197      2.00000
    308      -1.1039      2.00000
    309      -1.0937      2.00000
    310      -1.0852      2.00000
    311      -1.0652      2.00000
    312      -1.0481      2.00000
    313      -1.0456      2.00000
    314      -1.0273      2.00000
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    316      -1.0132      2.00000
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    336      -0.6861      2.00000
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    338      -0.6652      2.00000
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    340      -0.6384      2.00000
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    342      -0.6013      2.00000
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    356      -0.3997      2.00000
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    360      -0.3492      2.00000
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    364      -0.3050      2.00000
    365      -0.2792      2.00000
    366      -0.2692      2.00000
    367      -0.2639      2.00000
    368      -0.2445      2.00000
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    370      -0.2292      2.00000
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    372      -0.2019      2.00000
    373      -0.1999      2.00000
    374      -0.1855      2.00000
    375      -0.1753      2.00000
    376      -0.1500      2.00000
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    381      -0.0799      2.00000
    382      -0.0739      2.00000
    383      -0.0583      2.00000
    384      -0.0539      2.00000
    385      -0.0374      2.00000
    386      -0.0011      2.00000
    387       0.0176      2.00000
    388       0.0192      2.00000
    389       0.0280      2.00000
    390       0.0468      2.00000
    391       0.0539      2.00000
    392       0.0582      2.00000
    393       0.0627      2.00000
    394       0.0664      2.00000
    395       0.0831      2.00000
    396       0.0904      2.00000
    397       0.0932      2.00000
    398       0.1277      2.00000
    399       0.1396      2.00000
    400       0.1445      2.00000
    401       0.1853      2.00000
    402       0.2044      2.00000
    403       0.2135      2.00000
    404       0.2274      2.00000
    405       0.2306      2.00000
    406       0.2492      2.00000
    407       0.2641      2.00000
    408       0.2772      2.00000
    409       0.2959      2.00000
    410       0.3060      2.00000
    411       0.3108      2.00000
    412       0.3285      2.00000
    413       0.3363      2.00000
    414       0.3514      2.00000
    415       0.3573      2.00000
    416       0.3700      2.00000
    417       0.3726      2.00000
    418       0.3760      2.00000
    419       0.3836      2.00000
    420       0.4120      2.00000
    421       0.4204      2.00000
    422       0.4224      2.00000
    423       0.4369      2.00000
    424       0.4460      2.00000
    425       0.4496      2.00000
    426       0.4534      2.00000
    427       0.4686      2.00000
    428       0.4742      2.00000
    429       0.4820      2.00000
    430       0.4879      2.00000
    431       0.5110      2.00000
    432       0.5300      2.00000
    433       0.5383      2.00000
    434       0.5547      2.00000
    435       0.5636      2.00000
    436       0.5747      2.00000
    437       0.5817      2.00000
    438       0.5915      2.00000
    439       0.5934      2.00000
    440       0.6088      2.00000
    441       0.6299      2.00000
    442       0.6350      2.00000
    443       0.6452      2.00000
    444       0.6583      2.00000
    445       0.6638      2.00000
    446       0.6780      2.00000
    447       0.6945      2.00000
    448       0.7049      2.00000
    449       0.7085      2.00000
    450       0.7164      2.00000
    451       0.7230      2.00000
    452       0.7286      2.00000
    453       0.7382      2.00000
    454       0.7446      2.00000
    455       0.7486      2.00000
    456       0.7518      2.00000
    457       0.7698      2.00001
    458       0.7944      2.00006
    459       0.7968      2.00007
    460       0.8011      2.00009
    461       0.8149      2.00020
    462       0.8251      2.00035
    463       0.8365      2.00063
    464       0.8509      2.00129
    465       0.8595      2.00192
    466       0.8667      2.00266
    467       0.8761      2.00398
    468       0.8895      2.00682
    469       0.8988      2.00964
    470       0.9030      2.01119
    471       0.9140      2.01621
    472       0.9175      2.01809
    473       0.9293      2.02570
    474       0.9398      2.03382
    475       0.9444      2.03783
    476       0.9512      2.04389
    477       0.9567      2.04904
    478       0.9640      2.05565
    479       0.9756      2.06497
    480       0.9931      2.07080
    481       1.0156      2.04575
    482       1.0322      1.98700
    483       1.0397      1.94530
    484       1.0550      1.82715
    485       1.0629      1.74804
    486       1.0692      1.67497
    487       1.0863      1.44352
    488       1.0992      1.24017
    489       1.1071      1.10976
    490       1.1122      1.02395
    491       1.1245      0.81614
    492       1.1346      0.65353
    493       1.1374      0.60987
    494       1.1406      0.56157
    495       1.1503      0.42248
    496       1.1541      0.37302
    497       1.1609      0.28977
    498       1.1618      0.27947
    499       1.1682      0.21089
    500       1.1796      0.10942
    501       1.1825      0.08793
    502       1.1874      0.05496
    503       1.1909      0.03462
    504       1.2176     -0.05757
    505       1.2366     -0.07091
    506       1.2615     -0.05717
    507       1.2873     -0.03390
    508       1.2971     -0.02626
    509       1.3173     -0.01418
    510       1.3242     -0.01118
    511       1.3335     -0.00798
    512       1.3477     -0.00457
    513       1.3620     -0.00249
    514       1.3723     -0.00155
    515       1.3818     -0.00099
    516       1.3846     -0.00086
    517       1.3965     -0.00047
    518       1.4236     -0.00011
    519       1.4884     -0.00000
    520       1.4935     -0.00000
    521       1.6483     -0.00000
    522       1.6679     -0.00000
    523       1.7399     -0.00000
    524       1.7615     -0.00000
    525       1.8345     -0.00000
    526       1.8824     -0.00000
    527       1.9417     -0.00000
    528       2.0394     -0.00000
    529       2.0509     -0.00000
    530       2.1050     -0.00000
    531       2.2373     -0.00000
    532       2.2444     -0.00000
    533       2.3183     -0.00000
    534       2.3300     -0.00000
    535       2.4793     -0.00000
    536       2.5677     -0.00000
    537       2.6575     -0.00000
    538       2.6915     -0.00000
    539       2.7043     -0.00000
    540       2.7735     -0.00000
    541       2.7902     -0.00000
    542       2.8967     -0.00000
    543       3.3363     -0.00000
    544       3.3975     -0.00000
    545       3.4670     -0.00000
    546       3.4785     -0.00000
    547       3.5492     -0.00000
    548       3.5638     -0.00000
    549       3.6290     -0.00000
    550       3.7934     -0.00000
    551       3.9185      0.00000
    552       3.9238      0.00000
    553       3.9447      0.00000
    554       3.9720      0.00000
    555       4.0694      0.00000
    556       4.0974      0.00000
    557       4.1571      0.00000
    558       4.1706      0.00000
    559       4.2469      0.00000
    560       4.2641      0.00000
    561       4.3969      0.00000
    562       4.4173      0.00000
    563       4.5240      0.00000
    564       4.6120      0.00000
    565       4.6570      0.00000
    566       4.7478      0.00000
    567       4.9572      0.00000
    568       4.9848      0.00000
    569       5.1784      0.00000
    570       5.2269      0.00000
    571       5.3086      0.00000
    572       5.3346      0.00000
    573       5.3593      0.00000
    574       5.3603      0.00000
    575       5.3817      0.00000
    576       5.4043      0.00000
    577       5.4977      0.00000
    578       5.5247      0.00000
    579       5.5918      0.00000
    580       5.7239      0.00000
    581       5.7450      0.00000
    582       5.7823      0.00000
    583       5.7974      0.00000
    584       5.8256      0.00000
    585       5.9482      0.00000
    586       5.9537      0.00000
    587       5.9823      0.00000
    588       6.0271      0.00000
    589       6.0684      0.00000
    590       6.1111      0.00000
    591       6.1496      0.00000
    592       6.2797      0.00000
    593       6.2881      0.00000
    594       6.3019      0.00000
    595       6.3411      0.00000
    596       6.4028      0.00000
    597       6.5298      0.00000
    598       6.5831      0.00000
    599       6.6873      0.00000
    600       6.7141      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -9.893  -0.032   0.005  -0.006  -0.001   0.067   0.004  -0.001
 -0.032  -9.862  -0.002  -0.004   0.004   0.004   0.062   0.000
  0.005  -0.002  -9.827   0.008  -0.002  -0.001   0.000   0.058
 -0.006  -0.004   0.008  -9.874   0.001   0.001   0.000  -0.001
 -0.001   0.004  -0.002   0.001  -9.928   0.000  -0.000   0.000
  0.067   0.004  -0.001   0.001   0.000   0.190  -0.000   0.000
  0.004   0.062   0.000   0.000  -0.000  -0.000   0.191  -0.000
 -0.001   0.000   0.058  -0.001   0.000   0.000  -0.000   0.191
  0.001   0.000  -0.001   0.064   0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.070  -0.000   0.000  -0.000
  0.002   0.002  -0.020   0.007   0.003  -0.000  -0.000   0.002
 -0.000  -0.000   0.001  -0.000  -0.000   0.000   0.000  -0.000
  0.001   0.003   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000   0.002   0.001  -0.000  -0.000   0.000   0.001
 -0.000   0.000  -0.001   0.003   0.001   0.000  -0.000   0.000
 -0.001  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.001   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.001  -0.000  -0.001  -0.000   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.774  -0.099   0.006  -0.011  -0.004   0.001   0.081  -0.002   0.006   0.002  -0.002   0.004   0.004   0.000   0.000   0.000
 -0.099   1.732  -0.000  -0.005   0.002   0.084   0.029  -0.000   0.002  -0.000   0.002   0.005   0.004  -0.001  -0.001   0.004
  0.006  -0.000   1.839   0.050  -0.014  -0.003  -0.000  -0.043  -0.040   0.019   0.047  -0.004  -0.000   0.006  -0.002   0.000
 -0.011  -0.005   0.050   1.699   0.040   0.006   0.002  -0.039   0.075  -0.035  -0.017  -0.004   0.001   0.000  -0.001   0.000
 -0.004   0.002  -0.014   0.040   1.635   0.002  -0.001   0.018  -0.034   0.131  -0.025  -0.008  -0.000  -0.003   0.002   0.000
  0.001   0.084  -0.003   0.006   0.002   0.266   0.012   0.002  -0.004  -0.001   0.004   0.000  -0.010  -0.000  -0.000   0.001
  0.081   0.029  -0.000   0.002  -0.001   0.012   0.208   0.000  -0.002   0.001   0.002  -0.000   0.051   0.001   0.001  -0.003
 -0.002  -0.000  -0.043  -0.039   0.018   0.002   0.000   0.239  -0.008  -0.018  -0.108   0.037   0.000   0.075  -0.010  -0.000
  0.006   0.002  -0.040   0.075  -0.034  -0.004  -0.002  -0.008   0.231   0.012   0.043  -0.011  -0.001  -0.026   0.021   0.000
  0.002  -0.000   0.019  -0.035   0.131  -0.001   0.001  -0.018   0.012   0.261   0.031  -0.012   0.000  -0.016  -0.001  -0.000
 -0.002   0.002   0.047  -0.017  -0.025   0.004   0.002  -0.108   0.043   0.031   1.100  -0.353  -0.000   0.033  -0.007   0.000
  0.004   0.005  -0.004  -0.004  -0.008   0.000  -0.000   0.037  -0.011  -0.012  -0.353   0.158   0.000  -0.043   0.006   0.000
  0.004   0.004  -0.000   0.001  -0.000  -0.010   0.051   0.000  -0.001   0.000  -0.000   0.000   0.182  -0.000   0.000  -0.008
  0.000  -0.001   0.006   0.000  -0.003  -0.000   0.001   0.075  -0.026  -0.016   0.033  -0.043  -0.000   0.143   0.010   0.000
  0.000  -0.001  -0.002  -0.001   0.002  -0.000   0.001  -0.010   0.021  -0.001  -0.007   0.006   0.000   0.010   0.188  -0.000
  0.000   0.004   0.000   0.000   0.000   0.001  -0.003  -0.000   0.000  -0.000   0.000   0.000  -0.008   0.000  -0.000   0.000
  0.000   0.000   0.002   0.001   0.000  -0.000  -0.000  -0.004   0.001   0.001  -0.002   0.002   0.000  -0.006  -0.000   0.000
 -0.000   0.000   0.000   0.005   0.000   0.000  -0.000   0.000  -0.002   0.000   0.001  -0.000   0.000  -0.000  -0.009   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.5028: real time    1.5022
    FORLOC:  cpu time    0.0830: real time    0.0830
    FORNL :  cpu time    4.8453: real time    4.8465
    FORCOR:  cpu time    0.2900: real time    0.2898
    FORHAR:  cpu time    0.1250: real time    0.1252
    MIXING:  cpu time    0.0270: real time    0.0270
    OFIELD:  cpu time    0.0000: real time    0.0000

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     2882.04
      direct lattice vectors                 reciprocal lattice vectors
    13.965442240 -4.210739270  0.000000000     0.071605323  0.000000000  0.000000000
     0.000000000 11.228638050  0.000000000     0.026851996  0.089057996  0.000000000
     0.000000000  0.000000000 18.378837860     0.000000000  0.000000000  0.054410404

  length of vectors
    14.586428698 11.228638050 18.378837860     0.071605323  0.093018043  0.054410404


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.185E+02 0.354E+00 0.169E+04   0.186E+02 -.354E+00 -.170E+04   -.114E-01 0.140E-02 0.683E+00   0.787E-04 0.355E-03 0.541E-03
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 -----------------------------------------------------------------------------------------------
   0.758E+01 0.811E+00 0.675E+02   0.544E-12 -.354E-11 0.659E-11   -.756E+01 -.816E+00 -.675E+02   -.181E-03 0.177E-03 0.295E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.79563      0.85618      1.19698         0.121121      0.001521     -0.688230
      4.47844      0.86375      4.78817         0.000272     -0.001038     -0.000707
      2.37243     -0.54740      3.59093        -0.075646      0.023325      0.070593
      3.91022     -0.54961      7.26487         0.001527      0.000184     -0.000670
      1.40451      2.26180      8.20801        -0.000438      0.000161      0.001144
      0.25646      0.85618      2.39395        -0.100510     -0.098592     -0.221257
      1.92756      0.87579      5.92731         0.001053     -0.000626     -0.001038
      0.67965      2.25976      0.00000        -0.004210      0.045817      0.824178
      7.45078     -0.54740      1.19698         0.186538     -0.030253     -0.822997
      9.13822     -0.54115      4.78567         0.000035      0.000502     -0.000058
      7.02758     -1.95098      3.59093        -0.044047     -0.036697      0.003646
      8.61937     -1.93027      7.27920        -0.000589      0.001227      0.000196
      6.05630      0.77116      8.20124         0.000297     -0.000083     -0.002048
      4.91160     -0.54740      2.39395        -0.099602     -0.053351     -0.241308
      6.60559     -0.53145      5.88926         0.000142      0.000628      0.001170
      5.33480      0.85618      0.00000         0.036674      0.017280      0.838509
     12.10592     -1.95098      1.19698         0.112228     -0.022603     -0.689299
     13.77406     -1.95040      4.79434        -0.000516     -0.000321     -0.000182
     11.68273     -3.35456      3.59093        -0.048041      0.041902      0.048628
     13.24117     -3.34856      7.29255         0.001360      0.000024     -0.000005
     10.72722     -0.53402      8.23256        -0.000648      0.000202     -0.000933
      9.56675     -1.95098      2.39395        -0.146673     -0.099004     -0.222489
     11.24126     -1.93535      5.94161        -0.000328     -0.000205     -0.000018
      9.98995     -0.54740      0.00000         0.013348      0.042095      0.859152
      2.79563      3.66334      1.19698         0.140748      0.008125     -0.681130
      4.48553      3.67474      4.78755         0.000462     -0.000272     -0.000441
      2.37243      2.25976      3.59093         0.015583      0.097650     -0.012764
      3.95500      2.27454      7.23094        -0.001699      0.000050      0.001003
      1.42201      5.06926      8.21544         0.000197     -0.000529      0.000171
      0.25646      3.66334      2.39395        -0.107787     -0.102719     -0.201589
      1.92707      3.68134      5.93407         0.001383     -0.000569     -0.001227
      0.67965      5.06692      0.00000         0.032107      0.033673      0.860177
      7.45078      2.25976      1.19698         0.148682     -0.075518     -0.739268
      9.11395      2.26617      4.78824         0.000468     -0.001113     -0.000644
      7.02758      0.85618      3.59093        -0.033558      0.170106     -0.059232
      8.60946      0.85629      7.26080        -0.000583      0.000114     -0.000325
      6.05244      3.50825      8.40966        -0.002008      0.007893      0.004964
      4.91160      2.25976      2.39395        -0.123872     -0.056855     -0.189183
      6.56259      2.31086      5.98820         0.000904      0.000022      0.000435
      5.33480      3.66334      0.00000         0.029013      0.013139      0.876477
     12.10592      0.85618      1.19698         0.071340      0.010876     -0.738681
     13.78095      0.86368      4.78941         0.000031     -0.000846      0.000287
     11.68273     -0.54740      3.59093         0.007462      0.055733      0.003967
     13.25463     -0.53330      7.27625        -0.000523     -0.000619      0.000999
     10.70891      2.26235      8.23105        -0.000529     -0.000039     -0.000139
      9.56675      0.85618      2.39395        -0.122743     -0.057154     -0.203542
     11.24206      0.87524      5.93639        -0.000136     -0.000077      0.000027
      9.98995      2.25976      0.00000         0.050791      0.025948      0.847142
      2.79563      6.47050      1.19698         0.115877      0.002339     -0.686622
      4.48801      6.46612      4.78809         0.000958      0.000986     -0.000043
      2.37243      5.06692      3.59093         0.022493      0.052201      0.007069
      4.00813      5.07267      7.27188         0.010544      0.009502      0.009414
      1.40064      7.86932      8.20718        -0.000169     -0.000609      0.000164
      0.25646      6.47050      2.39395        -0.099087     -0.070031     -0.207422
      1.92537      6.47612      5.93542         0.000557      0.000348     -0.000414
      0.67965      7.87408      0.00000         0.008111     -0.026090      0.859503
      7.45078      5.06692      1.19698         0.126415      0.019219     -0.692661
      9.08640      5.07038      4.80218         0.001990      0.001207      0.000237
      7.02758      3.66334      3.59093        -0.123876      0.175530      0.300763
      8.60210      3.66258      7.26325        -0.001159     -0.000275     -0.002314
      6.04666      6.61136      8.39578         0.030838     -0.008019      0.201291
      4.91160      5.06692      2.39395        -0.122052     -0.084590     -0.220761
      6.53327      5.08995      6.10286         0.001287     -0.001249     -0.005210
      5.33480      6.47050      0.00000         0.022238      0.048750      0.873064
     12.10592      3.66334      1.19698         0.090774     -0.010483     -0.730020
     13.77139      3.67499      4.79574         0.000507     -0.000540      0.000483
     11.68273      2.25976      3.59093        -0.054555      0.042081      0.016065
     13.24134      2.27119      7.28155         0.001508     -0.000208     -0.001708
     10.69001      5.06954      8.23289         0.001253     -0.000531      0.002211
      9.56675      3.66334      2.39395        -0.125092     -0.056319     -0.153053
     11.22707      3.68239      5.93783         0.000465     -0.000827      0.000326
      9.98995      5.06692      0.00000         0.046064      0.027142      0.830794
      2.79563      9.27766      1.19698         0.139930     -0.015090     -0.660236
      4.47850      9.28807      4.78598        -0.000810      0.000572      0.000127
      2.37243      7.87408      3.59093        -0.015628      0.034480      0.083301
      3.95250      7.87257      7.22325         0.013182     -0.008614      0.013506
      1.38425     10.68552      8.20907         0.000858     -0.000973     -0.000273
      0.25646      9.27766      2.39395        -0.080995     -0.059736     -0.206878
      1.91601      9.28701      5.93357        -0.000474      0.001218     -0.001190
      0.67965     10.68124      0.00000         0.041624      0.040947      0.852830
      7.45078      7.87408      1.19698         0.139748      0.075002     -0.769198
      9.11444      7.88229      4.78931         0.001055     -0.001421      0.000412
      7.02758      6.47050      3.59093        -0.117138     -0.092601      0.337865
      8.60792      6.50450      7.25526         0.015337     -0.000610     -0.015771
      6.06449      9.36448      8.20110        -0.006218     -0.007383      0.005583
      4.91160      7.87408      2.39395        -0.095549     -0.122375     -0.232133
      6.56025      7.86547      5.98479        -0.001429     -0.000066     -0.005776
      5.33480      9.27766      0.00000         0.041793      0.036015      0.845426
     12.10592      6.47050      1.19698         0.109409      0.008611     -0.719603
     13.77086      6.47815      4.79861         0.000195      0.000488     -0.000001
     11.68273      5.06692      3.59093        -0.120910      0.089554      0.047147
     13.23198      5.07693      7.30480         0.000687     -0.000925      0.001107
     10.71653      7.88726      8.24037        -0.001235     -0.000248      0.000053
      9.56675      6.47050      2.39395        -0.073162     -0.115205     -0.111541
     11.22471      6.48352      5.94211         0.002026      0.000861     -0.002560
      9.98995      7.87408      0.00000         0.028234      0.058912      0.827158
      6.28758      3.65001     10.18123         0.008047      0.047491     -0.007034
      6.29806      6.51874     10.17454        -0.043545     -0.047555     -0.206941
 -----------------------------------------------------------------------------------
    total drift:                                0.018561     -0.004652      0.015959
  FORCES: max atom, RMS     0.216754    0.022441
  Number: max atom                98
  FORCE total and by dimension    0.222153    0.206941


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -555.19944401 eV

  energy  without entropy=     -555.12755227  energy(sigma->0) =     -555.17548009
 
 d Force = 0.4550206E-01[-0.253E-02, 0.935E-01]  d Energy = 0.4343170E-01 0.207E-02
 d Force = 0.6521632E+02[ 0.647E+02, 0.657E+02]  d Ewald  = 0.6521299E+02 0.333E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.2380: real time    0.2514


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:   4/  6
  Displacement:        1/  2
  Total:               7/ 12
  Warning from LATTYP: Monoclinic adjustement (A1->A3, A2->A1, A3->A2)!
  Warning from LATTYP: Got some problem with cell dimensions!
  Tried to take original basis but could not verify dimensions!
  LATTYP: Found a simple monoclinic cell.
 ALAT       =    15.6296026899
 B/A-ratio  =     1.1758992359
 C/A-ratio  =     1.7960530202
 COS(beta)  =    -0.9339475705
  
  Lattice vectors:
  
 A1 = ( -13.9654422400,  -7.0178987800,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000, -18.3788378600)
 A3 = (  27.9308844800,   2.8071595100,   0.0000000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


Analysis of constrained symmetry for selective dynamics:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The constrained configuration has the point symmetry C_1 .
 
 KPOINTS: mesh auto                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      2 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.000000  0.500000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.013426  0.044529  0.000000      1.000000
 
    WAVPRE:  cpu time    0.0650: real time    0.0654
 FEWALD executed in parallel
    FEWALD:  cpu time    0.0050: real time    0.0046
    ORTHCH:  cpu time    3.9254: real time    3.9253
     LOOP+:  cpu time  663.7951: real time  665.1353


----------------------------------------- Iteration    9(   1)  ---------------------------------------


    POTLOK:  cpu time    0.2010: real time    0.2017
    SETDIJ:  cpu time    0.0230: real time    0.0230
     EDDAV:  cpu time   36.9214: real time   36.9249
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    1.3868: real time    1.3874
    MIXING:  cpu time    0.0070: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time   38.5411: real time   38.5484

 eigenvalue-minimisations  :  2400
 total energy-change (2. order) : 0.4573289E-01  (-0.5445243E+01)
 number of electron     971.9999942 magnetization 
 augmentation part      302.0597819 magnetization 

  free energy =  -0.555153710307E+03  energy without entropy=  -0.555082191828E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    9(   2)  ---------------------------------------


    POTLOK:  cpu time    0.1940: real time    0.1954
    SETDIJ:  cpu time    0.0230: real time    0.0227
    EDDIAG:  cpu time    5.6791: real time    5.6794
  RMM-DIIS:  cpu time   13.3850: real time   13.3865
    ORTHCH:  cpu time    2.4636: real time    2.4637
       DOS:  cpu time    0.0010: real time    0.0012
    CHARGE:  cpu time    1.4458: real time    1.4457
    MIXING:  cpu time    0.0110: real time    0.0110
    --------------------------------------------
      LOOP:  cpu time   23.2025: real time   23.2130

 eigenvalue-minimisations  :  2412
 total energy-change (2. order) :-0.6656140E-01  (-0.5114383E-01)
 number of electron     971.9999943 magnetization 
 augmentation part      302.0231064 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1867
  0.1867

  free energy =  -0.555220271707E+03  energy without entropy=  -0.555153574612E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    9(   3)  ---------------------------------------


    POTLOK:  cpu time    0.2290: real time    0.2287
    SETDIJ:  cpu time    0.0230: real time    0.0233
    EDDIAG:  cpu time    6.0101: real time    6.0100
  RMM-DIIS:  cpu time   14.8047: real time   14.8061
    ORTHCH:  cpu time    2.7896: real time    2.7975
       DOS:  cpu time    0.0010: real time    0.0016
    CHARGE:  cpu time    1.5268: real time    1.5267
    MIXING:  cpu time    0.0110: real time    0.0112
    --------------------------------------------
      LOOP:  cpu time   25.3951: real time   25.4177

 eigenvalue-minimisations  :  2557
 total energy-change (2. order) : 0.1524615E-01  (-0.2266334E-02)
 number of electron     971.9999941 magnetization 
 augmentation part      302.0727330 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3379
  0.5681  0.1076

  free energy =  -0.555205025558E+03  energy without entropy=  -0.555129274093E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    9(   4)  ---------------------------------------


    POTLOK:  cpu time    0.2410: real time    0.2408
    SETDIJ:  cpu time    0.0270: real time    0.0269
    EDDIAG:  cpu time    6.8570: real time    6.8579
  RMM-DIIS:  cpu time   16.3025: real time   16.3038
    ORTHCH:  cpu time    2.6666: real time    2.6669
       DOS:  cpu time    0.0100: real time    0.0099
    CHARGE:  cpu time    1.2548: real time    1.2551
    MIXING:  cpu time    0.0170: real time    0.0174
    --------------------------------------------
      LOOP:  cpu time   27.3778: real time   27.3924

 eigenvalue-minimisations  :  2591
 total energy-change (2. order) :-0.4111665E-02  (-0.5737377E-03)
 number of electron     971.9999942 magnetization 
 augmentation part      302.0673455 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4692
  1.1994  0.1432  0.0651

  free energy =  -0.555209137223E+03  energy without entropy=  -0.555142812281E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    9(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1920: real time    0.1922
    SETDIJ:  cpu time    0.0230: real time    0.0227
    EDDIAG:  cpu time    5.8061: real time    5.8064
  RMM-DIIS:  cpu time   13.5349: real time   13.5368
    ORTHCH:  cpu time    2.4546: real time    2.4544
       DOS:  cpu time    0.0020: real time    0.0016
    CHARGE:  cpu time    1.1778: real time    1.1786
    MIXING:  cpu time    0.0100: real time    0.0098
    --------------------------------------------
      LOOP:  cpu time   23.2025: real time   23.2173

 eigenvalue-minimisations  :  2422
 total energy-change (2. order) : 0.6597590E-02  (-0.3573156E-03)
 number of electron     971.9999942 magnetization 
 augmentation part      302.0432819 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4500
  1.3398  0.2740  0.1211  0.0653

  free energy =  -0.555202539633E+03  energy without entropy=  -0.555132108116E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    9(   6)  ---------------------------------------


    POTLOK:  cpu time    0.2250: real time    0.2250
    SETDIJ:  cpu time    0.0250: real time    0.0250
    EDDIAG:  cpu time    6.1201: real time    6.1202
  RMM-DIIS:  cpu time   14.4528: real time   14.4537
    ORTHCH:  cpu time    2.7656: real time    2.7656
       DOS:  cpu time    0.0010: real time    0.0017
    CHARGE:  cpu time    1.5558: real time    1.5551
    MIXING:  cpu time    0.0110: real time    0.0117
    --------------------------------------------
      LOOP:  cpu time   25.1562: real time   25.1715

 eigenvalue-minimisations  :  2453
 total energy-change (2. order) : 0.1596329E-02  (-0.1540152E-03)
 number of electron     971.9999942 magnetization 
 augmentation part      302.0484181 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4977
  1.5837  0.6076  0.1324  0.0646  0.1000

  free energy =  -0.555200943304E+03  energy without entropy=  -0.555130578176E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    9(   7)  ---------------------------------------


    POTLOK:  cpu time    0.2400: real time    0.2401
    SETDIJ:  cpu time    0.0260: real time    0.0263
    EDDIAG:  cpu time    6.8610: real time    6.8614
  RMM-DIIS:  cpu time   15.5406: real time   15.5424
    ORTHCH:  cpu time    2.4696: real time    2.4693
       DOS:  cpu time    0.0130: real time    0.0134
    CHARGE:  cpu time    1.2808: real time    1.2803
    MIXING:  cpu time    0.0090: real time    0.0097
    --------------------------------------------
      LOOP:  cpu time   26.4410: real time   26.4554

 eigenvalue-minimisations  :  2422
 total energy-change (2. order) : 0.6856258E-03  (-0.1660733E-03)
 number of electron     971.9999942 magnetization 
 augmentation part      302.0597269 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5646
  1.9931  0.8978  0.2119  0.1303  0.0646  0.0901

  free energy =  -0.555200257678E+03  energy without entropy=  -0.555127214998E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    9(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1980: real time    0.1979
    SETDIJ:  cpu time    0.0220: real time    0.0221
    EDDIAG:  cpu time    5.9861: real time    5.9872
  RMM-DIIS:  cpu time   14.6928: real time   14.6935
    ORTHCH:  cpu time    2.6166: real time    2.6173
       DOS:  cpu time    0.0020: real time    0.0014
    CHARGE:  cpu time    1.5168: real time    1.5173
    MIXING:  cpu time    0.0130: real time    0.0128
    --------------------------------------------
      LOOP:  cpu time   25.0472: real time   25.0642

 eigenvalue-minimisations  :  2414
 total energy-change (2. order) : 0.5922027E-03  (-0.1127452E-03)
 number of electron     971.9999942 magnetization 
 augmentation part      302.0434380 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5478
  2.1447  0.9675  0.2755  0.1638  0.1292  0.0646  0.0894

  free energy =  -0.555199665475E+03  energy without entropy=  -0.555129051261E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    9(   9)  ---------------------------------------


    POTLOK:  cpu time    0.2300: real time    0.2295
    SETDIJ:  cpu time    0.0250: real time    0.0257
    EDDIAG:  cpu time    6.4950: real time    6.4954
  RMM-DIIS:  cpu time   14.8837: real time   14.8845
    ORTHCH:  cpu time    2.6236: real time    2.6243
       DOS:  cpu time    0.0020: real time    0.0014
    CHARGE:  cpu time    1.4908: real time    1.4912
    MIXING:  cpu time    0.0140: real time    0.0142
    --------------------------------------------
      LOOP:  cpu time   25.7641: real time   25.7794

 eigenvalue-minimisations  :  2415
 total energy-change (2. order) : 0.5747714E-03  (-0.4368890E-04)
 number of electron     971.9999942 magnetization 
 augmentation part      302.0577101 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5210
  2.1911  0.9800  0.3751  0.2060  0.0646  0.0892  0.1263  0.1354

  free energy =  -0.555199090704E+03  energy without entropy=  -0.555127527221E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    9(  10)  ---------------------------------------


    POTLOK:  cpu time    0.2280: real time    0.2280
    SETDIJ:  cpu time    0.0260: real time    0.0255
    EDDIAG:  cpu time    6.5710: real time    6.5715
  RMM-DIIS:  cpu time   14.8397: real time   14.8412
    ORTHCH:  cpu time    2.6346: real time    2.6353
       DOS:  cpu time    0.0010: real time    0.0015
    CHARGE:  cpu time    1.4758: real time    1.4754
    MIXING:  cpu time    0.0140: real time    0.0147
    --------------------------------------------
      LOOP:  cpu time   25.7911: real time   25.8065

 eigenvalue-minimisations  :  2415
 total energy-change (2. order) : 0.1583030E-03  (-0.1538153E-04)
 number of electron     971.9999942 magnetization 
 augmentation part      302.0534560 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5202
  2.2187  0.9684  0.6368  0.2709  0.1796  0.0646  0.0891  0.1312  0.1223

  free energy =  -0.555198932401E+03  energy without entropy=  -0.555127421005E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    9(  11)  ---------------------------------------


    POTLOK:  cpu time    0.2260: real time    0.2265
    SETDIJ:  cpu time    0.0250: real time    0.0254
    EDDIAG:  cpu time    6.5550: real time    6.5555
  RMM-DIIS:  cpu time   14.8477: real time   14.8485
    ORTHCH:  cpu time    2.6106: real time    2.6106
       DOS:  cpu time    0.0010: real time    0.0013
    CHARGE:  cpu time    1.5098: real time    1.5100
    MIXING:  cpu time    0.0140: real time    0.0136
    --------------------------------------------
      LOOP:  cpu time   25.7901: real time   25.8059

 eigenvalue-minimisations  :  2418
 total energy-change (2. order) :-0.3703157E-05  (-0.5126243E-05)
 number of electron     971.9999942 magnetization 
 augmentation part      302.0537281 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5173
  2.2377  0.9473  0.9473  0.3029  0.1938  0.0646  0.0891  0.1479  0.1272  0.1149

  free energy =  -0.555198936104E+03  energy without entropy=  -0.555127591350E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    9(  12)  ---------------------------------------


    POTLOK:  cpu time    0.2060: real time    0.2057
    SETDIJ:  cpu time    0.0240: real time    0.0246
    EDDIAG:  cpu time    6.1731: real time    6.1737
  RMM-DIIS:  cpu time   12.3681: real time   12.3685
    ORTHCH:  cpu time    2.5726: real time    2.5727
       DOS:  cpu time    0.0010: real time    0.0013
    CHARGE:  cpu time    1.4358: real time    1.4361
    MIXING:  cpu time    0.0160: real time    0.0159
    --------------------------------------------
      LOOP:  cpu time   22.7965: real time   22.8147

 eigenvalue-minimisations  :  2417
 total energy-change (2. order) : 0.1550883E-04  (-0.2382809E-05)
 number of electron     971.9999942 magnetization 
 augmentation part      302.0545020 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5432
  2.2698  1.3206  1.0833  0.3718  0.2496  0.1788  0.0646  0.1297  0.1242  0.0891
  0.0933

  free energy =  -0.555198920595E+03  energy without entropy=  -0.555127295933E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    9(  13)  ---------------------------------------


    POTLOK:  cpu time    0.2130: real time    0.2131
    SETDIJ:  cpu time    0.0240: real time    0.0245
    EDDIAG:  cpu time    6.3050: real time    6.3050
  RMM-DIIS:  cpu time   12.9390: real time   12.9405
    ORTHCH:  cpu time    2.5766: real time    2.5769
       DOS:  cpu time    0.0020: real time    0.0017
    CHARGE:  cpu time    1.3848: real time    1.3851
    MIXING:  cpu time    0.0170: real time    0.0165
    --------------------------------------------
      LOOP:  cpu time   23.4614: real time   23.4774

 eigenvalue-minimisations  :  2397
 total energy-change (2. order) : 0.1035689E-04  (-0.2018618E-05)
 number of electron     971.9999942 magnetization 
 augmentation part      302.0544759 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5656
  2.3312  1.7651  1.0517  0.4637  0.2921  0.2136  0.1725  0.0646  0.1306  0.1226
  0.0891  0.0905

  free energy =  -0.555198910238E+03  energy without entropy=  -0.555127449289E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    9(  14)  ---------------------------------------


    POTLOK:  cpu time    0.2150: real time    0.2146
    SETDIJ:  cpu time    0.0240: real time    0.0245
    EDDIAG:  cpu time    6.0491: real time    6.0691
  RMM-DIIS:  cpu time   13.1150: real time   13.1157
    ORTHCH:  cpu time    2.5006: real time    2.5011
       DOS:  cpu time    0.0010: real time    0.0012
    CHARGE:  cpu time    1.3148: real time    1.3147
    MIXING:  cpu time    0.0160: real time    0.0157
    --------------------------------------------
      LOOP:  cpu time   23.2385: real time   23.2715

 eigenvalue-minimisations  :  2378
 total energy-change (2. order) : 0.7691851E-06  (-0.1117148E-05)
 number of electron     971.9999942 magnetization 
 augmentation part      302.0541253 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5631
  2.3968  1.8805  1.0458  0.5548  0.3336  0.2559  0.1928  0.0646  0.1637  0.1302
  0.1225  0.0891  0.0902

  free energy =  -0.555198909469E+03  energy without entropy=  -0.555127489987E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    9(  15)  ---------------------------------------


    POTLOK:  cpu time    0.2160: real time    0.2167
    SETDIJ:  cpu time    0.0260: real time    0.0256
    EDDIAG:  cpu time    6.2910: real time    6.2919
  RMM-DIIS:  cpu time    9.7325: real time    9.7335
    ORTHCH:  cpu time    2.5636: real time    2.5630
       DOS:  cpu time    0.0010: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   18.8311: real time   18.8459

 eigenvalue-minimisations  :  1769
 total energy-change (2. order) :-0.8355419E-06  (-0.4310326E-06)
 number of electron     971.9999942 magnetization 
 augmentation part      302.0541253 magnetization 

  free energy =  -0.555198910305E+03  energy without entropy=  -0.555127385403E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215
  (the norm of the test charge is              1.0000)
       1 -55.3370       2 -55.5254       3 -55.6168       4 -55.3362       5 -55.0049
       6 -55.6120       7 -55.7059       8 -54.7818       9 -55.2993      10 -55.5460
      11 -55.5894      12 -55.3450      13 -55.1298      14 -55.6142      15 -55.7303
      16 -54.7665      17 -55.3631      18 -55.5128      19 -55.6094      20 -55.3710
      21 -55.0130      22 -55.6382      23 -55.6975      24 -54.7939      25 -55.3513
      26 -55.5324      27 -55.6081      28 -55.3934      29 -54.9600      30 -55.6238
      31 -55.7041      32 -54.7767      33 -55.3306      34 -55.5095      35 -55.5668
      36 -55.3605      37 -56.5214      38 -55.6245      39 -55.6738      40 -54.7956
      41 -55.3514      42 -55.5225      43 -55.6286      44 -55.3604      45 -55.0160
      46 -55.6402      47 -55.7085      48 -54.7953      49 -55.3602      50 -55.5217
      51 -55.6329      52 -55.2891      53 -55.0075      54 -55.6232      55 -55.7045
      56 -54.7801      57 -55.3429      58 -55.4910      59 -55.5431      60 -55.3426
      61 -56.5379      62 -55.6523      63 -55.6424      64 -54.7927      65 -55.3444
      66 -55.5181      67 -55.6075      68 -55.3484      69 -55.0059      70 -55.6187
      71 -55.7053      72 -54.7823      73 -55.3378      74 -55.5386      75 -55.6224
      76 -55.4038      77 -55.0421      78 -55.6064      79 -55.7147      80 -54.7785
      81 -55.3304      82 -55.5084      83 -55.5498      84 -55.3556      85 -55.1068
      86 -55.6263      87 -55.6925      88 -54.7675      89 -55.3499      90 -55.5092
      91 -55.5944      92 -55.3315      93 -54.9917      94 -55.6190      95 -55.7055
      96 -54.7845      97 -74.6918      98 -74.7270
 
 
 
 E-fermi :   1.1146     XC(G=0):  -8.0045     alpha+bet : -6.7114


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -16.9478      2.00000
      2     -16.7933      2.00000
      3      -8.1796      2.00000
      4      -7.2423      2.00000
      5      -7.2241      2.00000
      6      -6.8998      2.00000
      7      -6.6670      2.00000
      8      -6.6583      2.00000
      9      -6.4687      2.00000
     10      -6.4606      2.00000
     11      -6.2272      2.00000
     12      -6.2070      2.00000
     13      -5.7176      2.00000
     14      -5.6912      2.00000
     15      -5.5949      2.00000
     16      -5.5741      2.00000
     17      -5.5613      2.00000
     18      -5.5490      2.00000
     19      -5.5073      2.00000
     20      -5.4866      2.00000
     21      -5.4698      2.00000
     22      -5.4636      2.00000
     23      -5.4515      2.00000
     24      -5.4400      2.00000
     25      -5.3800      2.00000
     26      -5.3259      2.00000
     27      -5.3024      2.00000
     28      -5.2374      2.00000
     29      -5.2293      2.00000
     30      -5.2083      2.00000
     31      -5.1199      2.00000
     32      -5.1052      2.00000
     33      -5.0803      2.00000
     34      -5.0742      2.00000
     35      -4.9805      2.00000
     36      -4.9565      2.00000
     37      -4.9257      2.00000
     38      -4.8933      2.00000
     39      -4.8736      2.00000
     40      -4.8530      2.00000
     41      -4.8458      2.00000
     42      -4.8179      2.00000
     43      -4.8086      2.00000
     44      -4.7737      2.00000
     45      -4.7675      2.00000
     46      -4.7242      2.00000
     47      -4.7025      2.00000
     48      -4.6881      2.00000
     49      -4.6794      2.00000
     50      -4.6730      2.00000
     51      -4.6634      2.00000
     52      -4.6449      2.00000
     53      -4.6362      2.00000
     54      -4.6309      2.00000
     55      -4.6196      2.00000
     56      -4.5988      2.00000
     57      -4.5887      2.00000
     58      -4.5794      2.00000
     59      -4.5549      2.00000
     60      -4.5434      2.00000
     61      -4.5267      2.00000
     62      -4.5136      2.00000
     63      -4.5119      2.00000
     64      -4.4952      2.00000
     65      -4.4907      2.00000
     66      -4.4720      2.00000
     67      -4.4709      2.00000
     68      -4.4497      2.00000
     69      -4.4454      2.00000
     70      -4.4206      2.00000
     71      -4.4121      2.00000
     72      -4.3916      2.00000
     73      -4.3796      2.00000
     74      -4.3553      2.00000
     75      -4.3422      2.00000
     76      -4.3352      2.00000
     77      -4.3093      2.00000
     78      -4.2964      2.00000
     79      -4.2818      2.00000
     80      -4.2323      2.00000
     81      -4.2192      2.00000
     82      -4.1898      2.00000
     83      -4.1866      2.00000
     84      -4.1753      2.00000
     85      -4.0852      2.00000
     86      -4.0696      2.00000
     87      -4.0626      2.00000
     88      -4.0562      2.00000
     89      -4.0374      2.00000
     90      -4.0247      2.00000
     91      -4.0194      2.00000
     92      -4.0162      2.00000
     93      -3.9945      2.00000
     94      -3.9902      2.00000
     95      -3.9659      2.00000
     96      -3.9515      2.00000
     97      -3.9487      2.00000
     98      -3.9376      2.00000
     99      -3.9340      2.00000
    100      -3.8956      2.00000
    101      -3.8626      2.00000
    102      -3.8454      2.00000
    103      -3.8171      2.00000
    104      -3.8010      2.00000
    105      -3.7975      2.00000
    106      -3.7571      2.00000
    107      -3.7301      2.00000
    108      -3.6904      2.00000
    109      -3.6801      2.00000
    110      -3.6691      2.00000
    111      -3.6516      2.00000
    112      -3.6365      2.00000
    113      -3.6148      2.00000
    114      -3.6019      2.00000
    115      -3.5887      2.00000
    116      -3.5812      2.00000
    117      -3.5593      2.00000
    118      -3.5273      2.00000
    119      -3.4957      2.00000
    120      -3.4920      2.00000
    121      -3.4839      2.00000
    122      -3.4745      2.00000
    123      -3.4478      2.00000
    124      -3.4397      2.00000
    125      -3.4322      2.00000
    126      -3.4300      2.00000
    127      -3.3800      2.00000
    128      -3.3607      2.00000
    129      -3.3361      2.00000
    130      -3.3037      2.00000
    131      -3.2893      2.00000
    132      -3.2773      2.00000
    133      -3.2611      2.00000
    134      -3.2499      2.00000
    135      -3.2324      2.00000
    136      -3.2190      2.00000
    137      -3.1897      2.00000
    138      -3.1802      2.00000
    139      -3.1660      2.00000
    140      -3.1514      2.00000
    141      -3.1366      2.00000
    142      -3.1311      2.00000
    143      -3.1236      2.00000
    144      -3.1166      2.00000
    145      -3.1140      2.00000
    146      -3.1039      2.00000
    147      -3.0981      2.00000
    148      -3.0687      2.00000
    149      -3.0593      2.00000
    150      -3.0506      2.00000
    151      -3.0459      2.00000
    152      -3.0351      2.00000
    153      -3.0096      2.00000
    154      -2.9763      2.00000
    155      -2.9643      2.00000
    156      -2.9622      2.00000
    157      -2.9607      2.00000
    158      -2.9442      2.00000
    159      -2.9143      2.00000
    160      -2.9057      2.00000
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    163      -2.8433      2.00000
    164      -2.8303      2.00000
    165      -2.8093      2.00000
    166      -2.7995      2.00000
    167      -2.7935      2.00000
    168      -2.7876      2.00000
    169      -2.7697      2.00000
    170      -2.7496      2.00000
    171      -2.7351      2.00000
    172      -2.7248      2.00000
    173      -2.7214      2.00000
    174      -2.7114      2.00000
    175      -2.6999      2.00000
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    177      -2.6896      2.00000
    178      -2.6573      2.00000
    179      -2.6486      2.00000
    180      -2.6407      2.00000
    181      -2.6353      2.00000
    182      -2.6242      2.00000
    183      -2.6164      2.00000
    184      -2.6147      2.00000
    185      -2.6053      2.00000
    186      -2.5886      2.00000
    187      -2.5791      2.00000
    188      -2.5739      2.00000
    189      -2.5564      2.00000
    190      -2.5514      2.00000
    191      -2.5299      2.00000
    192      -2.5161      2.00000
    193      -2.5035      2.00000
    194      -2.4866      2.00000
    195      -2.4563      2.00000
    196      -2.4455      2.00000
    197      -2.4405      2.00000
    198      -2.4307      2.00000
    199      -2.4202      2.00000
    200      -2.4102      2.00000
    201      -2.3901      2.00000
    202      -2.3799      2.00000
    203      -2.3609      2.00000
    204      -2.3518      2.00000
    205      -2.3468      2.00000
    206      -2.3459      2.00000
    207      -2.3387      2.00000
    208      -2.3340      2.00000
    209      -2.3274      2.00000
    210      -2.3185      2.00000
    211      -2.3086      2.00000
    212      -2.2952      2.00000
    213      -2.2854      2.00000
    214      -2.2756      2.00000
    215      -2.2628      2.00000
    216      -2.2585      2.00000
    217      -2.2483      2.00000
    218      -2.2400      2.00000
    219      -2.2355      2.00000
    220      -2.2228      2.00000
    221      -2.2057      2.00000
    222      -2.1825      2.00000
    223      -2.1784      2.00000
    224      -2.1686      2.00000
    225      -2.1652      2.00000
    226      -2.1396      2.00000
    227      -2.1372      2.00000
    228      -2.1367      2.00000
    229      -2.1245      2.00000
    230      -2.1221      2.00000
    231      -2.1066      2.00000
    232      -2.0980      2.00000
    233      -2.0916      2.00000
    234      -2.0862      2.00000
    235      -2.0816      2.00000
    236      -2.0705      2.00000
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    238      -2.0122      2.00000
    239      -2.0066      2.00000
    240      -1.9862      2.00000
    241      -1.9704      2.00000
    242      -1.9656      2.00000
    243      -1.9631      2.00000
    244      -1.9517      2.00000
    245      -1.9397      2.00000
    246      -1.9227      2.00000
    247      -1.9198      2.00000
    248      -1.9071      2.00000
    249      -1.8881      2.00000
    250      -1.8822      2.00000
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    252      -1.8438      2.00000
    253      -1.8236      2.00000
    254      -1.7879      2.00000
    255      -1.7746      2.00000
    256      -1.7614      2.00000
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    260      -1.7268      2.00000
    261      -1.7168      2.00000
    262      -1.7054      2.00000
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    264      -1.6908      2.00000
    265      -1.6803      2.00000
    266      -1.6658      2.00000
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    270      -1.6357      2.00000
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    272      -1.6068      2.00000
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    279      -1.4709      2.00000
    280      -1.4610      2.00000
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    290      -1.3271      2.00000
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    292      -1.3005      2.00000
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    294      -1.2283      2.00000
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    296      -1.2148      2.00000
    297      -1.2049      2.00000
    298      -1.2030      2.00000
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    300      -1.1812      2.00000
    301      -1.1734      2.00000
    302      -1.1687      2.00000
    303      -1.1602      2.00000
    304      -1.1019      2.00000
    305      -1.1013      2.00000
    306      -1.0929      2.00000
    307      -1.0878      2.00000
    308      -1.0809      2.00000
    309      -1.0746      2.00000
    310      -1.0675      2.00000
    311      -1.0450      2.00000
    312      -1.0394      2.00000
    313      -1.0241      2.00000
    314      -1.0232      2.00000
    315      -1.0014      2.00000
    316      -0.9940      2.00000
    317      -0.9862      2.00000
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    319      -0.9457      2.00000
    320      -0.9421      2.00000
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    427       0.4693      2.00000
    428       0.4752      2.00000
    429       0.4827      2.00000
    430       0.4895      2.00000
    431       0.5118      2.00000
    432       0.5313      2.00000
    433       0.5392      2.00000
    434       0.5556      2.00000
    435       0.5645      2.00000
    436       0.5755      2.00000
    437       0.5830      2.00000
    438       0.5924      2.00000
    439       0.5942      2.00000
    440       0.6095      2.00000
    441       0.6299      2.00000
    442       0.6360      2.00000
    443       0.6462      2.00000
    444       0.6593      2.00000
    445       0.6636      2.00000
    446       0.6790      2.00000
    447       0.6950      2.00000
    448       0.7057      2.00000
    449       0.7104      2.00000
    450       0.7172      2.00000
    451       0.7239      2.00000
    452       0.7296      2.00000
    453       0.7396      2.00000
    454       0.7455      2.00000
    455       0.7495      2.00000
    456       0.7532      2.00000
    457       0.7707      2.00001
    458       0.7954      2.00006
    459       0.7987      2.00007
    460       0.8022      2.00009
    461       0.8160      2.00020
    462       0.8259      2.00035
    463       0.8374      2.00063
    464       0.8503      2.00119
    465       0.8604      2.00191
    466       0.8680      2.00269
    467       0.8769      2.00394
    468       0.8906      2.00681
    469       0.8998      2.00961
    470       0.9046      2.01143
    471       0.9149      2.01614
    472       0.9185      2.01809
    473       0.9302      2.02558
    474       0.9411      2.03405
    475       0.9456      2.03795
    476       0.9522      2.04387
    477       0.9581      2.04938
    478       0.9650      2.05563
    479       0.9779      2.06578
    480       0.9951      2.07065
    481       1.0163      2.04651
    482       1.0311      1.99710
    483       1.0408      1.94524
    484       1.0562      1.82615
    485       1.0639      1.74816
    486       1.0705      1.67189
    487       1.0879      1.43471
    488       1.0997      1.25004
    489       1.1081      1.11102
    490       1.1133      1.02331
    491       1.1258      0.81177
    492       1.1358      0.65023
    493       1.1385      0.60791
    494       1.1415      0.56367
    495       1.1512      0.42468
    496       1.1549      0.37572
    497       1.1617      0.29277
    498       1.1627      0.28106
    499       1.1697      0.20650
    500       1.1804      0.11147
    501       1.1834      0.08867
    502       1.1883      0.05579
    503       1.1922      0.03266
    504       1.2195     -0.05894
    505       1.2372     -0.07092
    506       1.2635     -0.05629
    507       1.2876     -0.03458
    508       1.2979     -0.02639
    509       1.3152     -0.01569
    510       1.3244     -0.01150
    511       1.3343     -0.00804
    512       1.3463     -0.00506
    513       1.3629     -0.00251
    514       1.3732     -0.00157
    515       1.3805     -0.00111
    516       1.3838     -0.00094
    517       1.3978     -0.00046
    518       1.4271     -0.00009
    519       1.4892     -0.00000
    520       1.4993     -0.00000
    521       1.6479     -0.00000
    522       1.6690     -0.00000
    523       1.7397     -0.00000
    524       1.7635     -0.00000
    525       1.8351     -0.00000
    526       1.8830     -0.00000
    527       1.9426     -0.00000
    528       2.0403     -0.00000
    529       2.0519     -0.00000
    530       2.1060     -0.00000
    531       2.2381     -0.00000
    532       2.2518     -0.00000
    533       2.3176     -0.00000
    534       2.3335     -0.00000
    535       2.4802     -0.00000
    536       2.5702     -0.00000
    537       2.6585     -0.00000
    538       2.6906     -0.00000
    539       2.7056     -0.00000
    540       2.7728     -0.00000
    541       2.7950     -0.00000
    542       2.8994     -0.00000
    543       3.3376     -0.00000
    544       3.4004     -0.00000
    545       3.4679     -0.00000
    546       3.4797     -0.00000
    547       3.5495     -0.00000
    548       3.5646     -0.00000
    549       3.6291     -0.00000
    550       3.7952     -0.00000
    551       3.9190      0.00000
    552       3.9246      0.00000
    553       3.9456      0.00000
    554       3.9725      0.00000
    555       4.0736      0.00000
    556       4.0986      0.00000
    557       4.1567      0.00000
    558       4.1770      0.00000
    559       4.2474      0.00000
    560       4.2647      0.00000
    561       4.3982      0.00000
    562       4.4198      0.00000
    563       4.5246      0.00000
    564       4.6126      0.00000
    565       4.6594      0.00000
    566       4.7507      0.00000
    567       4.9575      0.00000
    568       4.9856      0.00000
    569       5.1792      0.00000
    570       5.2281      0.00000
    571       5.3090      0.00000
    572       5.3356      0.00000
    573       5.3597      0.00000
    574       5.3621      0.00000
    575       5.3827      0.00000
    576       5.4053      0.00000
    577       5.4986      0.00000
    578       5.5261      0.00000
    579       5.5920      0.00000
    580       5.7247      0.00000
    581       5.7459      0.00000
    582       5.7833      0.00000
    583       5.7982      0.00000
    584       5.8263      0.00000
    585       5.9492      0.00000
    586       5.9551      0.00000
    587       5.9838      0.00000
    588       6.0287      0.00000
    589       6.0691      0.00000
    590       6.1120      0.00000
    591       6.1515      0.00000
    592       6.2805      0.00000
    593       6.2891      0.00000
    594       6.3038      0.00000
    595       6.3419      0.00000
    596       6.4039      0.00000
    597       6.5315      0.00000
    598       6.5850      0.00000
    599       6.6869      0.00000
    600       6.7170      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -9.893  -0.032   0.005  -0.006  -0.001   0.067   0.004  -0.001
 -0.032  -9.862  -0.002  -0.004   0.004   0.004   0.062   0.000
  0.005  -0.002  -9.827   0.008  -0.002  -0.001   0.000   0.058
 -0.006  -0.004   0.008  -9.874   0.001   0.001   0.000  -0.001
 -0.001   0.004  -0.002   0.001  -9.927   0.000  -0.000   0.000
  0.067   0.004  -0.001   0.001   0.000   0.190  -0.000   0.000
  0.004   0.062   0.000   0.000  -0.000  -0.000   0.191  -0.000
 -0.001   0.000   0.058  -0.001   0.000   0.000  -0.000   0.191
  0.001   0.000  -0.001   0.064   0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.070  -0.000   0.000  -0.000
  0.002   0.002  -0.020   0.007   0.003  -0.000  -0.000   0.002
 -0.000  -0.000   0.001  -0.000  -0.000   0.000   0.000  -0.000
  0.001   0.003   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000   0.002   0.001  -0.000  -0.000   0.000   0.001
 -0.000   0.000  -0.001   0.003   0.001   0.000  -0.000   0.000
 -0.001  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.001   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.001  -0.000  -0.001  -0.000   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.774  -0.099   0.006  -0.011  -0.004   0.001   0.081  -0.002   0.006   0.002  -0.002   0.004   0.004   0.000   0.000   0.000
 -0.099   1.732  -0.000  -0.005   0.002   0.084   0.029  -0.000   0.002  -0.000   0.002   0.005   0.004  -0.001  -0.001   0.004
  0.006  -0.000   1.839   0.051  -0.014  -0.003  -0.000  -0.043  -0.040   0.019   0.047  -0.004  -0.000   0.006  -0.002   0.000
 -0.011  -0.005   0.051   1.699   0.039   0.006   0.002  -0.039   0.075  -0.035  -0.017  -0.004   0.001   0.000  -0.001   0.000
 -0.004   0.002  -0.014   0.039   1.635   0.002  -0.001   0.018  -0.033   0.131  -0.025  -0.008  -0.000  -0.003   0.002   0.000
  0.001   0.084  -0.003   0.006   0.002   0.266   0.012   0.002  -0.004  -0.001   0.003   0.000  -0.010  -0.000  -0.000   0.001
  0.081   0.029  -0.000   0.002  -0.001   0.012   0.208   0.000  -0.002   0.001   0.002  -0.000   0.051   0.001   0.001  -0.003
 -0.002  -0.000  -0.043  -0.039   0.018   0.002   0.000   0.239  -0.007  -0.018  -0.108   0.037   0.000   0.075  -0.010  -0.000
  0.006   0.002  -0.040   0.075  -0.033  -0.004  -0.002  -0.007   0.231   0.011   0.043  -0.011  -0.001  -0.026   0.021   0.000
  0.002  -0.000   0.019  -0.035   0.131  -0.001   0.001  -0.018   0.011   0.261   0.031  -0.012   0.000  -0.016  -0.001  -0.000
 -0.002   0.002   0.047  -0.017  -0.025   0.003   0.002  -0.108   0.043   0.031   1.100  -0.353   0.000   0.033  -0.007   0.000
  0.004   0.005  -0.004  -0.004  -0.008   0.000  -0.000   0.037  -0.011  -0.012  -0.353   0.158   0.000  -0.043   0.006   0.000
  0.004   0.004  -0.000   0.001  -0.000  -0.010   0.051   0.000  -0.001   0.000   0.000   0.000   0.182  -0.000   0.000  -0.008
  0.000  -0.001   0.006   0.000  -0.003  -0.000   0.001   0.075  -0.026  -0.016   0.033  -0.043  -0.000   0.143   0.010   0.000
  0.000  -0.001  -0.002  -0.001   0.002  -0.000   0.001  -0.010   0.021  -0.001  -0.007   0.006   0.000   0.010   0.188  -0.000
  0.000   0.004   0.000   0.000   0.000   0.001  -0.003  -0.000   0.000  -0.000   0.000   0.000  -0.008   0.000  -0.000   0.000
  0.000   0.000   0.002   0.001   0.000  -0.000  -0.000  -0.004   0.001   0.001  -0.002   0.002   0.000  -0.006  -0.000   0.000
 -0.000   0.000   0.000   0.005   0.000   0.000  -0.000   0.000  -0.002   0.000   0.001  -0.000   0.000  -0.000  -0.009   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.3808: real time    1.3808
    FORLOC:  cpu time    0.0830: real time    0.0831
    FORNL :  cpu time    5.1392: real time    5.1398
    FORCOR:  cpu time    0.2820: real time    0.2822
    FORHAR:  cpu time    0.1240: real time    0.1237
    MIXING:  cpu time    0.0140: real time    0.0135
    OFIELD:  cpu time    0.0000: real time    0.0000

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     2882.04
      direct lattice vectors                 reciprocal lattice vectors
    13.965442240 -4.210739270  0.000000000     0.071605323  0.000000000  0.000000000
     0.000000000 11.228638050  0.000000000     0.026851996  0.089057996  0.000000000
     0.000000000  0.000000000 18.378837860     0.000000000  0.000000000  0.054410404

  length of vectors
    14.586428698 11.228638050 18.378837860     0.071605323  0.093018043  0.054410404


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.185E+02 0.370E+00 0.169E+04   0.186E+02 -.355E+00 -.170E+04   -.102E-01 0.189E-02 0.680E+00   0.197E-01 -.151E-01 -.133E-01
   0.107E+02 0.203E+01 -.308E+03   -.105E+02 -.205E+01 0.307E+03   -.189E+00 0.132E-01 0.301E+00   -.601E-02 0.379E-02 -.126E-01
   0.661E+01 0.603E+00 0.361E+03   -.672E+01 -.607E+00 -.361E+03   0.393E-01 0.462E-01 -.914E-01   -.717E-02 -.201E-01 -.819E-02
   0.439E+02 -.147E+01 -.168E+04   -.442E+02 0.149E+01 0.168E+04   0.314E+00 -.141E-01 -.144E+01   -.222E-01 -.848E-02 0.573E-02
   0.737E+01 0.595E+01 -.211E+04   -.743E+01 -.595E+01 0.211E+04   0.741E-01 -.821E-02 0.931E+00   -.860E-02 0.561E-02 0.723E-02
   0.885E+01 0.922E+00 0.100E+04   -.891E+01 -.923E+00 -.100E+04   -.389E-01 -.701E-01 0.629E-01   -.633E-02 -.288E-01 0.600E-03
   0.167E+02 0.480E+01 -.928E+03   -.165E+02 -.476E+01 0.928E+03   -.956E-01 -.281E-01 0.248E-01   -.136E-01 -.932E-02 0.942E-02
   0.205E+02 0.514E+00 0.213E+04   -.206E+02 -.507E+00 -.212E+04   0.517E-01 0.556E-01 -.103E+01   0.609E-02 -.172E-01 -.113E-01
   -.251E+02 0.546E-01 0.170E+04   0.252E+02 -.842E-01 -.170E+04   0.288E-01 -.574E-02 0.845E+00   -.210E-01 0.708E-02 -.229E-01
   -.889E+01 0.979E+00 -.311E+03   0.904E+01 -.968E+00 0.311E+03   -.159E+00 -.569E-02 0.260E+00   0.873E-02 -.529E-02 -.495E-02
   -.488E+01 0.730E+01 0.368E+03   0.484E+01 -.730E+01 -.368E+03   0.167E-02 -.138E-01 -.167E+00   -.140E-01 -.209E-01 -.171E-01
   -.910E+01 -.966E+01 -.168E+04   0.892E+01 0.978E+01 0.168E+04   0.166E+00 -.874E-01 -.142E+01   0.118E-01 -.318E-01 0.141E-01
   -.624E+01 0.326E+02 -.206E+04   0.637E+01 -.338E+02 0.206E+04   -.126E+00 0.121E+01 0.934E+00   -.605E-02 0.101E-01 0.169E-01
   0.103E+02 -.129E+00 0.101E+04   -.104E+02 0.136E+00 -.101E+04   -.398E-01 -.581E-01 0.434E-01   -.448E-02 -.371E-02 -.281E-01
   -.235E+01 0.676E+00 -.887E+03   0.250E+01 -.667E+00 0.886E+03   -.133E+00 -.157E-02 0.220E+00   -.941E-02 -.861E-02 -.448E-02
   0.196E+02 0.680E+00 0.212E+04   -.196E+02 -.678E+00 -.212E+04   0.579E-01 0.129E-01 -.103E+01   0.390E-02 0.115E-02 -.569E-02
   -.249E+02 0.479E+00 0.169E+04   0.251E+02 -.501E+00 -.170E+04   -.718E-02 0.152E-01 0.707E+00   -.745E-02 -.145E-01 -.450E-02
   0.347E+01 -.120E+00 -.328E+03   -.331E+01 0.116E+00 0.327E+03   -.160E+00 0.118E-01 0.219E+00   -.608E-02 -.764E-02 0.142E-01
   -.400E+01 0.191E+01 0.358E+03   0.397E+01 -.189E+01 -.358E+03   -.149E-01 0.555E-01 -.146E+00   0.180E-03 -.323E-01 0.806E-02
   0.108E+02 -.176E+01 -.171E+04   -.110E+02 0.176E+01 0.171E+04   0.241E+00 0.130E-01 -.154E+01   -.884E-02 -.183E-01 0.628E-02
   -.425E+02 -.274E+00 -.212E+04   0.425E+02 0.277E+00 0.212E+04   -.212E-01 0.570E-02 0.843E+00   0.150E-01 -.880E-02 0.135E-01
   0.183E+01 0.179E+01 0.100E+04   -.192E+01 -.180E+01 -.101E+04   -.502E-01 -.769E-01 0.921E-01   -.285E-02 -.147E-01 -.969E-02
   -.131E+02 0.210E+01 -.935E+03   0.132E+02 -.210E+01 0.934E+03   -.102E+00 0.234E-01 0.316E-01   0.109E-01 -.250E-01 0.101E-01
   0.132E+02 0.870E-01 0.212E+04   -.132E+02 -.108E+00 -.212E+04   0.531E-01 0.543E-01 -.952E+00   -.108E-01 0.757E-02 -.124E-01
   -.188E+02 0.185E+00 0.169E+04   0.189E+02 -.193E+00 -.170E+04   0.299E-01 0.161E-01 0.716E+00   0.322E-01 0.135E-02 -.423E-02
   0.880E+01 -.159E+01 -.296E+03   -.848E+01 0.155E+01 0.296E+03   -.322E+00 0.243E-01 0.267E+00   0.706E-02 0.229E-01 -.644E-02
   0.525E+01 -.867E+00 0.363E+03   -.534E+01 0.852E+00 -.363E+03   0.925E-01 0.111E+00 -.159E+00   0.103E-01 0.111E-02 0.178E-03
   0.621E+02 0.212E+02 -.165E+04   -.625E+02 -.212E+02 0.165E+04   0.460E+00 -.299E-01 -.106E+01   -.905E-02 0.143E-01 0.606E-02
   0.159E+02 -.595E-01 -.211E+04   -.159E+02 -.267E-01 0.211E+04   -.897E-02 0.710E-01 0.105E+01   -.589E-02 0.151E-01 -.425E-02
   0.872E+01 0.424E+00 0.100E+04   -.879E+01 -.449E+00 -.100E+04   -.358E-01 -.852E-01 0.966E-01   0.356E-03 0.743E-02 0.105E-01
   0.160E+02 0.170E+00 -.927E+03   -.160E+02 -.179E+00 0.927E+03   0.758E-02 -.140E-01 0.397E-01   -.277E-02 0.232E-01 0.124E-01
   0.207E+02 -.140E-01 0.212E+04   -.208E+02 0.247E-01 -.212E+04   0.118E+00 0.103E-01 -.993E+00   0.204E-02 0.130E-01 -.747E-02
   -.252E+02 -.774E+00 0.169E+04   0.253E+02 0.648E+00 -.169E+04   0.310E-01 0.374E-01 0.731E+00   -.106E-01 0.132E-01 -.148E-01
   -.680E+01 -.811E+00 -.309E+03   0.683E+01 0.809E+00 0.309E+03   -.438E-01 -.309E-01 0.250E+00   0.919E-02 0.336E-01 -.104E-01
   -.443E+01 -.827E+01 0.367E+03   0.441E+01 0.829E+01 -.367E+03   0.964E-03 0.133E+00 -.240E+00   -.927E-02 0.173E-01 -.281E-01
   -.110E+02 0.933E+01 -.167E+04   0.109E+02 -.941E+01 0.167E+04   0.155E+00 0.679E-01 -.140E+01   0.979E-02 0.141E-01 0.135E-01
   0.186E+02 0.337E+02 -.185E+04   -.187E+02 -.344E+02 0.185E+04   0.873E-01 0.730E+00 -.444E+00   0.513E-02 0.195E-01 0.683E-02
   0.847E+01 -.103E+01 0.101E+04   -.853E+01 0.102E+01 -.101E+04   -.743E-01 -.537E-01 0.891E-01   0.147E-01 0.731E-02 -.231E-01
   -.113E+02 0.102E+02 -.910E+03   0.113E+02 -.966E+01 0.910E+03   -.134E-01 -.619E+00 -.979E-01   -.212E-02 0.299E-01 -.602E-02
   0.194E+02 0.671E+00 0.212E+04   -.195E+02 -.632E+00 -.212E+04   0.804E-01 -.217E-01 -.112E+01   0.147E-01 -.394E-02 0.784E-03
   -.248E+02 -.278E+00 0.169E+04   0.250E+02 0.262E+00 -.170E+04   -.102E+00 0.693E-02 0.674E+00   -.128E-01 0.205E-01 -.276E-02
   0.494E+01 -.542E+00 -.324E+03   -.479E+01 0.535E+00 0.324E+03   -.153E+00 -.186E-01 0.169E+00   0.897E-02 0.256E-01 0.180E-01
   -.751E+01 -.585E-01 0.360E+03   0.749E+01 0.580E-01 -.360E+03   0.194E-01 0.521E-01 -.179E+00   0.615E-02 0.414E-02 0.376E-02
   0.128E+02 0.507E+00 -.171E+04   -.130E+02 -.465E+00 0.171E+04   0.231E+00 -.512E-01 -.152E+01   0.132E-01 0.910E-02 0.900E-02
   -.523E+02 0.746E+01 -.211E+04   0.523E+02 -.751E+01 0.211E+04   0.100E-01 0.270E-01 0.863E+00   0.181E-01 0.246E-01 0.566E-02
   0.191E+01 -.169E+01 0.101E+04   -.201E+01 0.169E+01 -.101E+04   -.176E-01 -.776E-01 0.114E+00   -.256E-02 0.224E-01 -.184E-01
   -.131E+02 0.832E+00 -.932E+03   0.132E+02 -.828E+00 0.932E+03   -.123E+00 -.241E-01 0.299E-01   0.254E-01 0.196E-01 0.473E-02
   0.130E+02 0.242E+00 0.212E+04   -.130E+02 -.218E+00 -.212E+04   0.612E-01 -.121E-01 -.995E+00   -.892E-02 0.129E-01 -.648E-03
   -.187E+02 -.520E+00 0.169E+04   0.189E+02 0.463E+00 -.169E+04   -.521E-02 0.455E-01 0.716E+00   0.191E-01 0.134E-01 0.697E-02
   0.106E+02 -.564E-01 -.295E+03   -.103E+02 0.635E-01 0.295E+03   -.294E+00 -.292E-02 0.301E+00   -.318E-02 -.467E-02 -.500E-02
   0.443E+01 -.111E+01 0.363E+03   -.448E+01 0.112E+01 -.363E+03   0.591E-01 0.255E-01 -.184E+00   0.131E-01 0.222E-01 0.155E-01
   0.759E+02 0.168E+01 -.164E+04   -.766E+02 -.168E+01 0.165E+04   0.686E+00 -.216E-01 -.733E+00   -.806E-02 0.103E-01 -.486E-02
   0.663E+01 -.878E+01 -.211E+04   -.675E+01 0.862E+01 0.211E+04   0.137E+00 0.163E+00 0.919E+00   -.159E-01 -.622E-02 -.848E-02
   0.871E+01 -.148E+01 0.100E+04   -.879E+01 0.146E+01 -.100E+04   -.174E-01 -.736E-01 0.116E+00   -.254E-02 0.270E-01 0.175E-01
   0.166E+02 0.122E+00 -.927E+03   -.166E+02 -.136E+00 0.927E+03   0.123E-01 0.557E-02 0.469E-01   -.945E-02 0.762E-02 0.597E-02
   0.204E+02 -.537E+00 0.212E+04   -.205E+02 0.516E+00 -.212E+04   0.772E-01 -.216E-01 -.101E+01   -.209E-02 0.169E-01 0.398E-02
   -.255E+02 -.122E+00 0.169E+04   0.256E+02 0.115E+00 -.169E+04   -.400E-02 0.319E-01 0.712E+00   -.669E-02 -.684E-02 -.679E-03
   -.561E+01 -.105E+01 -.312E+03   0.552E+01 0.104E+01 0.311E+03   0.871E-01 -.241E-02 0.180E+00   0.876E-02 0.608E-02 -.887E-03
   -.211E+01 -.818E+01 0.357E+03   0.205E+01 0.820E+01 -.357E+03   -.707E-01 0.138E+00 -.163E-01   0.450E-03 0.203E-01 -.157E-01
   -.266E+02 0.440E+01 -.164E+04   0.269E+02 -.443E+01 0.164E+04   -.292E+00 0.448E-02 -.841E+00   0.108E-01 0.300E-01 0.413E-02
   0.780E+01 -.318E+02 -.184E+04   -.798E+01 0.325E+02 0.184E+04   0.151E+00 -.735E+00 -.487E+00   0.152E-01 -.114E-01 -.118E-01
   0.667E+01 -.312E+00 0.101E+04   -.670E+01 0.287E+00 -.101E+04   -.100E+00 -.642E-01 0.578E-01   0.159E-01 0.501E-02 -.322E-02
   -.166E+02 0.303E+01 -.955E+03   0.166E+02 -.297E+01 0.955E+03   -.419E-01 -.649E-01 -.200E+00   0.475E-02 0.113E-01 -.413E-02
   0.194E+02 -.660E+00 0.212E+04   -.195E+02 0.703E+00 -.212E+04   0.659E-01 0.592E-02 -.107E+01   0.793E-02 -.168E-02 0.318E-02
   -.246E+02 -.584E+00 0.169E+04   0.248E+02 0.553E+00 -.169E+04   -.811E-01 0.663E-02 0.704E+00   -.681E-02 0.149E-01 0.932E-02
   0.362E+01 -.376E+00 -.329E+03   -.352E+01 0.403E+00 0.329E+03   -.913E-01 -.352E-01 0.191E+00   -.294E-02 0.757E-02 0.943E-02
   -.499E+01 -.260E+01 0.359E+03   0.495E+01 0.260E+01 -.359E+03   -.195E-01 0.651E-02 -.167E+00   0.850E-02 0.302E-01 0.171E-02
   0.105E+02 0.826E+00 -.171E+04   -.107E+02 -.760E+00 0.171E+04   0.248E+00 -.840E-01 -.154E+01   0.169E-01 0.177E-01 0.359E-03
   -.603E+02 -.173E+01 -.210E+04   0.602E+02 0.167E+01 0.210E+04   0.597E-01 0.508E-01 0.964E+00   0.601E-02 0.915E-02 -.356E-02
   0.204E+01 -.278E+01 0.100E+04   -.212E+01 0.280E+01 -.100E+04   -.490E-01 -.962E-01 0.106E+00   0.119E-02 0.148E-01 -.495E-02
   -.162E+02 -.909E-01 -.927E+03   0.162E+02 0.946E-01 0.927E+03   -.467E-01 -.275E-01 0.490E-01   0.172E-01 0.245E-01 0.326E-03
   0.126E+02 -.825E-01 0.212E+04   -.126E+02 0.119E+00 -.212E+04   0.533E-01 -.440E-02 -.105E+01   -.375E-02 -.630E-02 0.675E-02
   -.184E+02 -.104E+00 0.169E+04   0.185E+02 0.701E-01 -.170E+04   0.144E-01 0.173E-01 0.704E+00   0.691E-02 0.341E-03 -.275E-02
   0.131E+02 -.403E+00 -.306E+03   -.128E+02 0.451E+00 0.305E+03   -.209E+00 -.268E-01 0.310E+00   -.155E-01 -.218E-01 -.120E-01
   0.518E+01 -.307E+00 0.361E+03   -.524E+01 0.332E+00 -.361E+03   0.489E-01 0.127E-01 -.923E-01   -.504E-02 -.318E-02 0.732E-02
   0.621E+02 -.211E+02 -.164E+04   -.626E+02 0.211E+02 0.164E+04   0.503E+00 -.527E-01 -.105E+01   -.201E-01 -.164E-01 -.561E-02
   -.451E+00 0.289E+00 -.212E+04   0.387E+00 -.304E+00 0.212E+04   0.816E-01 0.300E-01 0.774E+00   -.177E-01 -.146E-01 0.207E-02
   0.896E+01 -.493E+00 0.100E+04   -.897E+01 0.496E+00 -.100E+04   -.573E-01 -.569E-01 0.109E+00   -.106E-01 -.566E-02 0.803E-02
   0.166E+02 -.117E+01 -.929E+03   -.165E+02 0.117E+01 0.929E+03   -.627E-01 0.202E-01 0.366E-01   -.225E-01 -.212E-01 0.331E-02
   0.202E+02 0.870E-01 0.213E+04   -.203E+02 -.355E-01 -.212E+04   0.104E+00 0.165E-02 -.102E+01   0.126E-02 -.128E-01 0.662E-03
   -.252E+02 0.791E+00 0.169E+04   0.254E+02 -.696E+00 -.169E+04   -.581E-02 -.474E-02 0.729E+00   -.158E-01 -.134E-01 -.943E-02
   -.718E+01 0.742E+00 -.309E+03   0.724E+01 -.735E+00 0.309E+03   -.737E-01 0.288E-01 0.236E+00   0.622E-02 -.342E-01 0.580E-02
   -.285E+01 0.704E+01 0.357E+03   0.283E+01 -.705E+01 -.357E+03   -.101E+00 -.611E-01 0.402E-01   -.500E-02 -.167E-01 -.430E-02
   -.257E+02 -.420E+01 -.164E+04   0.260E+02 0.429E+01 0.164E+04   -.310E+00 -.704E-01 -.809E+00   0.952E-02 -.126E-01 0.620E-02
   -.718E+01 -.323E+02 -.206E+04   0.730E+01 0.334E+02 0.206E+04   -.112E+00 -.113E+01 0.954E+00   -.502E-03 -.201E-01 0.112E-01
   0.901E+01 0.886E+00 0.101E+04   -.903E+01 -.915E+00 -.101E+04   -.734E-01 -.845E-01 0.535E-01   -.217E-02 -.859E-02 -.843E-02
   -.128E+02 -.854E+01 -.909E+03   0.128E+02 0.800E+01 0.909E+03   -.362E-01 0.576E+00 -.699E-01   -.964E-03 -.321E-01 -.217E-02
   0.196E+02 -.586E+00 0.212E+04   -.196E+02 0.605E+00 -.212E+04   0.355E-01 0.138E-01 -.968E+00   -.237E-02 0.450E-02 -.417E-02
   -.247E+02 0.312E+00 0.169E+04   0.248E+02 -.332E+00 -.169E+04   -.216E-01 0.489E-01 0.698E+00   -.209E-02 -.209E-01 0.800E-02
   0.389E+01 0.157E+01 -.331E+03   -.374E+01 -.158E+01 0.331E+03   -.126E+00 0.303E-01 0.146E+00   -.176E-01 -.257E-01 0.544E-02
   -.121E+01 -.133E+01 0.357E+03   0.116E+01 0.135E+01 -.357E+03   -.715E-01 0.713E-01 -.939E-01   0.301E-02 -.218E-02 0.569E-02
   0.100E+02 0.126E+01 -.172E+04   -.102E+02 -.123E+01 0.172E+04   0.236E+00 -.183E-01 -.151E+01   -.461E-02 -.823E-02 -.267E-02
   -.521E+02 -.711E+01 -.211E+04   0.520E+02 0.706E+01 0.211E+04   0.522E-01 0.684E-01 0.951E+00   0.276E-02 -.246E-01 0.463E-02
   0.207E+01 0.216E+01 0.100E+04   -.213E+01 -.218E+01 -.100E+04   -.187E-01 -.732E-01 0.149E+00   0.207E-02 -.225E-01 0.347E-02
   -.165E+02 0.955E+00 -.928E+03   0.166E+02 -.926E+00 0.928E+03   -.901E-01 -.106E-01 0.480E-01   0.353E-02 -.189E-01 0.502E-02
   0.129E+02 -.183E+00 0.212E+04   -.129E+02 0.204E+00 -.212E+04   0.819E-01 0.522E-01 -.989E+00   -.568E-02 -.141E-01 -.543E-02
   -.281E+02 0.436E+02 -.123E+04   0.321E+02 -.407E+02 0.126E+04   -.397E+01 -.283E+01 -.301E+02   0.725E-02 0.515E-02 0.427E-02
   -.156E+02 -.477E+02 -.124E+04   0.182E+02 0.456E+02 0.127E+04   -.253E+01 0.203E+01 -.305E+02   0.183E-01 -.292E-02 -.303E-02
 -----------------------------------------------------------------------------------------------
   0.579E+01 0.768E+00 0.682E+02   0.583E-12 -.353E-11 0.546E-11   -.582E+01 -.767E+00 -.682E+02   0.318E-01 0.120E-02 -.415E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.79563      0.85618      1.19698         0.121405      0.001597     -0.687918
      4.47844      0.86375      4.78817        -0.000510      0.000570      0.000426
      2.37243     -0.54740      3.59093        -0.072745      0.022690      0.068957
      3.91022     -0.54961      7.26487        -0.000212     -0.000252      0.000525
      1.40451      2.26180      8.20801         0.000530     -0.000763      0.000113
      0.25646      0.85618      2.39395        -0.098578     -0.099377     -0.218834
      1.92756      0.87579      5.92731        -0.000549      0.000446      0.001208
      0.67965      2.25976      0.00000        -0.003982      0.045365      0.822857
      7.45078     -0.54740      1.19698         0.184084     -0.028255     -0.827899
      9.13822     -0.54115      4.78567        -0.000161     -0.000449      0.000548
      7.02758     -1.95098      3.59093        -0.043941     -0.034732     -0.000403
      8.61937     -1.93027      7.27920         0.000096     -0.002197     -0.000786
      6.05630      0.77116      8.20124        -0.000953      0.000125      0.002243
      4.91160     -0.54740      2.39395        -0.097121     -0.054304     -0.241255
      6.60559     -0.53145      5.88926        -0.000477     -0.000730     -0.000194
      5.33480      0.85618      0.00000         0.036775      0.016397      0.839045
     12.10592     -1.95098      1.19698         0.113394     -0.021881     -0.689952
     13.77406     -1.95040      4.79434         0.000463      0.000322      0.001117
     11.68273     -3.35456      3.59093        -0.046746      0.039942      0.048054
     13.24117     -3.34856      7.29255        -0.001003     -0.000478      0.001102
     10.72722     -0.53402      8.23256         0.000074     -0.000382      0.001661
      9.56675     -1.95098      2.39395        -0.144567     -0.099413     -0.223398
     11.24126     -1.93535      5.94161         0.000414     -0.000278      0.000090
      9.98995     -0.54740      0.00000         0.013132      0.041324      0.858878
      2.79563      3.66334      1.19698         0.140433      0.009246     -0.679805
      4.48553      3.67474      4.78755        -0.000046     -0.000186      0.000333
      2.37243      2.25976      3.59093         0.016767      0.097136     -0.014108
      3.95500      2.27454      7.23094         0.002371     -0.000522      0.000141
      1.42201      5.06926      8.21544         0.001316     -0.000107      0.000683
      0.25646      3.66334      2.39395        -0.107266     -0.102882     -0.201035
      1.92707      3.68134      5.93407        -0.000306      0.000130      0.001276
      0.67965      5.06692      0.00000         0.032136      0.034032      0.859531
      7.45078      2.25976      1.19698         0.148664     -0.075894     -0.739338
      9.11395      2.26617      4.78824         0.000763      0.000365      0.000784
      7.02758      0.85618      3.59093        -0.030453      0.171117     -0.061207
      8.60946      0.85629      7.26080         0.000197     -0.000062      0.000612
      6.05244      3.50825      8.40966         0.003809      0.000919     -0.002790
      4.91160      2.25976      2.39395        -0.123504     -0.054873     -0.188792
      6.56259      2.31086      5.98820        -0.000783     -0.001896     -0.000683
      5.33480      3.66334      0.00000         0.030263      0.013498      0.876806
     12.10592      0.85618      1.19698         0.071551      0.010747     -0.738293
     13.78095      0.86368      4.78941         0.000604      0.000301      0.000247
     11.68273     -0.54740      3.59093         0.006429      0.055733      0.004833
     13.25463     -0.53330      7.27625         0.000635      0.000398      0.000397
     10.70891      2.26235      8.23105         0.000960     -0.000326      0.000305
      9.56675      0.85618      2.39395        -0.123281     -0.055860     -0.204312
     11.24206      0.87524      5.93639         0.000948     -0.000511      0.000009
      9.98995      2.25976      0.00000         0.052427      0.025495      0.846771
      2.79563      6.47050      1.19698         0.118247      0.001475     -0.686400
      4.48801      6.46612      4.78809        -0.000280     -0.000442     -0.000528
      2.37243      5.06692      3.59093         0.020359      0.052448      0.006849
      4.00813      5.07267      7.27188        -0.008220     -0.010354     -0.010019
      1.40064      7.86932      8.20718         0.001239     -0.000398      0.000752
      0.25646      6.47050      2.39395        -0.099631     -0.070374     -0.207975
      1.92537      6.47612      5.93542         0.001764     -0.000830      0.000672
      0.67965      7.87408      0.00000         0.007689     -0.025678      0.859473
      7.45078      5.06692      1.19698         0.124684      0.018486     -0.691596
      9.08640      5.07038      4.80218        -0.000126     -0.000989     -0.002038
      7.02758      3.66334      3.59093        -0.123402      0.176986      0.297812
      8.60210      3.66258      7.26325         0.003004      0.001574     -0.001472
      6.04666      6.61136      8.39578        -0.010397     -0.002796     -0.161715
      4.91160      5.06692      2.39395        -0.119342     -0.084489     -0.219906
      6.53327      5.08995      6.10286         0.001845      0.001238     -0.000926
      5.33480      6.47050      0.00000         0.022815      0.047462      0.873225
     12.10592      3.66334      1.19698         0.090726     -0.009377     -0.729355
     13.77139      3.67499      4.79574         0.000340     -0.000415     -0.000205
     11.68273      2.25976      3.59093        -0.053610      0.042038      0.015705
     13.24134      2.27119      7.28155        -0.000319     -0.000444      0.001253
     10.69001      5.06954      8.23289         0.000993      0.000230     -0.001544
      9.56675      3.66334      2.39395        -0.123313     -0.057234     -0.154051
     11.22707      3.68239      5.93783         0.000882      0.000685     -0.000700
      9.98995      5.06692      0.00000         0.046838      0.026081      0.831089
      2.79563      9.27766      1.19698         0.140013     -0.015877     -0.660368
      4.47850      9.28807      4.78598         0.000566     -0.000417     -0.000396
      2.37243      7.87408      3.59093        -0.017834      0.034408      0.082805
      3.95250      7.87257      7.22325        -0.012610      0.008866     -0.011722
      1.38425     10.68552      8.20907         0.000261     -0.000109      0.000873
      0.25646      9.27766      2.39395        -0.082756     -0.059882     -0.205628
      1.91601      9.28701      5.93357         0.000555     -0.001496      0.001140
      0.67965     10.68124      0.00000         0.040849      0.040345      0.853314
      7.45078      7.87408      1.19698         0.140287      0.076874     -0.767462
      9.11444      7.88229      4.78931        -0.001164      0.001422     -0.000466
      7.02758      6.47050      3.59093        -0.120152     -0.094336      0.339491
      8.60792      6.50450      7.25526        -0.014174      0.000175      0.012478
      6.06449      9.36448      8.20110         0.005435      0.005330     -0.003949
      4.91160      7.87408      2.39395        -0.094282     -0.122250     -0.232440
      6.56025      7.86547      5.98479         0.000907      0.002172      0.005283
      5.33480      9.27766      0.00000         0.041744      0.036927      0.846081
     12.10592      6.47050      1.19698         0.108429      0.007716     -0.719988
     13.77086      6.47815      4.79861         0.000136     -0.000850     -0.000038
     11.68273      5.06692      3.59093        -0.120339      0.088584      0.048060
     13.23198      5.07693      7.30480         0.000263     -0.000104     -0.000724
     10.71653      7.88726      8.24037         0.001808     -0.000066      0.000557
      9.56675      6.47050      2.39395        -0.072380     -0.114251     -0.112708
     11.22471      6.48352      5.94211        -0.001075     -0.000670      0.002608
      9.98995      7.87408      0.00000         0.028482      0.058999      0.826343
      6.28758      3.65001     10.18123        -0.000706      0.048259     -0.002148
      6.19806      6.51874     10.17454         0.041497     -0.055938      0.162055
 -----------------------------------------------------------------------------------
    total drift:                                0.010406      0.002659      0.005228
  FORCES: max atom, RMS     0.176389    0.018474
  Number: max atom                98
  FORCE total and by dimension    0.182885    0.162055


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -555.19891030 eV

  energy  without entropy=     -555.12738540  energy(sigma->0) =     -555.17506867
 
 d Force = 0.1023821E-03[-0.415E-02, 0.435E-02]  d Energy =-0.5337021E-03 0.636E-03
 d Force =-0.2496032E+01[-0.182E+01,-0.317E+01]  d Ewald  =-0.2503378E+01 0.735E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.2440: real time    0.2564


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:   4/  6
  Displacement:        2/  2
  Total:               8/ 12
  Warning from LATTYP: Monoclinic adjustement (A1->A3, A2->A1, A3->A2)!
  Warning from LATTYP: Got some problem with cell dimensions!
  Tried to take original basis but could not verify dimensions!
  LATTYP: Found a simple monoclinic cell.
 ALAT       =    15.6296026899
 B/A-ratio  =     1.1758992359
 C/A-ratio  =     1.7960530202
 COS(beta)  =    -0.9339475705
  
  Lattice vectors:
  
 A1 = ( -13.9654422400,  -7.0178987800,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000, -18.3788378600)
 A3 = (  27.9308844800,   2.8071595100,   0.0000000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


Analysis of constrained symmetry for selective dynamics:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The constrained configuration has the point symmetry C_1 .
 
 KPOINTS: mesh auto                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      2 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.000000  0.500000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.013426  0.044529  0.000000      1.000000
 
    WAVPRE:  cpu time    0.0650: real time    0.0654
 FEWALD executed in parallel
    FEWALD:  cpu time    0.0050: real time    0.0043
    ORTHCH:  cpu time    4.1544: real time    4.1547
     LOOP+:  cpu time  391.7864: real time  392.1124


----------------------------------------- Iteration   10(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1710: real time    0.1709
    SETDIJ:  cpu time    0.0200: real time    0.0206
     EDDAV:  cpu time   33.1250: real time   33.1276
       DOS:  cpu time    0.0020: real time    0.0016
    CHARGE:  cpu time    1.4008: real time    1.4014
    MIXING:  cpu time    0.0090: real time    0.0092
    --------------------------------------------
      LOOP:  cpu time   34.7307: real time   34.7358

 eigenvalue-minimisations  :  2400
 total energy-change (2. order) : 0.2166064E-01  (-0.2727108E+01)
 number of electron     971.9999919 magnetization 
 augmentation part      302.0491909 magnetization 

  free energy =  -0.555177248830E+03  energy without entropy=  -0.555104859144E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   10(   2)  ---------------------------------------


    POTLOK:  cpu time    0.2160: real time    0.2163
    SETDIJ:  cpu time    0.0250: real time    0.0250
    EDDIAG:  cpu time    6.2890: real time    6.2897
  RMM-DIIS:  cpu time   13.4360: real time   13.4374
    ORTHCH:  cpu time    2.5406: real time    2.5406
       DOS:  cpu time    0.0010: real time    0.0009
    CHARGE:  cpu time    1.3518: real time    1.3524
    MIXING:  cpu time    0.0090: real time    0.0094
    --------------------------------------------
      LOOP:  cpu time   23.8714: real time   23.8749

 eigenvalue-minimisations  :  2414
 total energy-change (2. order) :-0.2651182E-01  (-0.2100781E-01)
 number of electron     971.9999919 magnetization 
 augmentation part      302.0864074 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2061
  0.2061

  free energy =  -0.555203760649E+03  energy without entropy=  -0.555127390002E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   10(   3)  ---------------------------------------


    POTLOK:  cpu time    0.2150: real time    0.2152
    SETDIJ:  cpu time    0.0260: real time    0.0265
    EDDIAG:  cpu time    6.0881: real time    6.0886
  RMM-DIIS:  cpu time   14.0719: real time   14.0730
    ORTHCH:  cpu time    2.5426: real time    2.5430
       DOS:  cpu time    0.0010: real time    0.0011
    CHARGE:  cpu time    1.5778: real time    1.5788
    MIXING:  cpu time    0.0120: real time    0.0123
    --------------------------------------------
      LOOP:  cpu time   24.5353: real time   24.5525

 eigenvalue-minimisations  :  2642
 total energy-change (2. order) : 0.2530881E-02  (-0.1307809E-02)
 number of electron     971.9999919 magnetization 
 augmentation part      302.0467796 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4618
  0.8342  0.0894

  free energy =  -0.555201229768E+03  energy without entropy=  -0.555132499873E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   10(   4)  ---------------------------------------


    POTLOK:  cpu time    0.2410: real time    0.2408
    SETDIJ:  cpu time    0.0270: real time    0.0277
    EDDIAG:  cpu time    6.9399: real time    6.9404
  RMM-DIIS:  cpu time   16.5185: real time   16.5198
    ORTHCH:  cpu time    2.8126: real time    2.8129
       DOS:  cpu time    0.0020: real time    0.0015
    CHARGE:  cpu time    1.5688: real time    1.5688
    MIXING:  cpu time    0.0130: real time    0.0133
    --------------------------------------------
      LOOP:  cpu time   28.1227: real time   28.1392

 eigenvalue-minimisations  :  2536
 total energy-change (2. order) :-0.4753885E-02  (-0.4080094E-03)
 number of electron     971.9999918 magnetization 
 augmentation part      302.0392194 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4748
  1.2394  0.1177  0.0673

  free energy =  -0.555205983653E+03  energy without entropy=  -0.555131430624E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   10(   5)  ---------------------------------------


    POTLOK:  cpu time    0.2420: real time    0.2424
    SETDIJ:  cpu time    0.0270: real time    0.0263
    EDDIAG:  cpu time    6.9509: real time    6.9513
  RMM-DIIS:  cpu time   15.7006: real time   15.7023
    ORTHCH:  cpu time    2.8126: real time    2.8128
       DOS:  cpu time    0.0010: real time    0.0012
    CHARGE:  cpu time    1.5658: real time    1.5655
    MIXING:  cpu time    0.0130: real time    0.0133
    --------------------------------------------
      LOOP:  cpu time   27.3138: real time   27.3314

 eigenvalue-minimisations  :  2443
 total energy-change (2. order) : 0.7308463E-02  (-0.2157554E-03)
 number of electron     971.9999919 magnetization 
 augmentation part      302.0551027 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4669
  1.3942  0.2883  0.1207  0.0644

  free energy =  -0.555198675190E+03  energy without entropy=  -0.555126541167E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   10(   6)  ---------------------------------------


    POTLOK:  cpu time    0.2340: real time    0.2340
    SETDIJ:  cpu time    0.0290: real time    0.0284
    EDDIAG:  cpu time    6.9359: real time    6.9365
  RMM-DIIS:  cpu time   12.5991: real time   12.6006
    ORTHCH:  cpu time    2.5216: real time    2.5218
       DOS:  cpu time    0.0010: real time    0.0009
    CHARGE:  cpu time    1.4078: real time    1.4090
    MIXING:  cpu time    0.0110: real time    0.0107
    --------------------------------------------
      LOOP:  cpu time   23.7394: real time   23.8704

 eigenvalue-minimisations  :  2443
 total energy-change (2. order) : 0.2123766E-03  (-0.8122661E-04)
 number of electron     971.9999919 magnetization 
 augmentation part      302.0561064 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4862
  1.5966  0.5426  0.1320  0.0645  0.0954

  free energy =  -0.555198462814E+03  energy without entropy=  -0.555125590314E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   10(   7)  ---------------------------------------


    POTLOK:  cpu time    0.2290: real time    0.2285
    SETDIJ:  cpu time    0.0240: real time    0.0238
    EDDIAG:  cpu time    6.1321: real time    6.1324
  RMM-DIIS:  cpu time   12.8560: real time   12.8574
    ORTHCH:  cpu time    2.5036: real time    2.5041
       DOS:  cpu time    0.0020: real time    0.0013
    CHARGE:  cpu time    1.3858: real time    1.3863
    MIXING:  cpu time    0.0140: real time    0.0134
    --------------------------------------------
      LOOP:  cpu time   23.1465: real time   23.1601

 eigenvalue-minimisations  :  2419
 total energy-change (2. order) : 0.6441792E-03  (-0.8241764E-04)
 number of electron     971.9999919 magnetization 
 augmentation part      302.0484230 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5507
  1.9183  0.8551  0.2548  0.1226  0.0643  0.0894

  free energy =  -0.555197818634E+03  energy without entropy=  -0.555126041707E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   10(   8)  ---------------------------------------


    POTLOK:  cpu time    0.2160: real time    0.2159
    SETDIJ:  cpu time    0.0250: real time    0.0256
    EDDIAG:  cpu time    6.5830: real time    6.5837
  RMM-DIIS:  cpu time   15.4926: real time   15.5148
    ORTHCH:  cpu time    2.8226: real time    2.8223
       DOS:  cpu time    0.0010: real time    0.0015
    CHARGE:  cpu time    1.5698: real time    1.5690
    MIXING:  cpu time    0.0150: real time    0.0150
    --------------------------------------------
      LOOP:  cpu time   26.7279: real time   26.7643

 eigenvalue-minimisations  :  2417
 total energy-change (2. order) : 0.1620760E-03  (-0.4452019E-04)
 number of electron     971.9999919 magnetization 
 augmentation part      302.0571937 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5538
  2.1012  0.9836  0.3306  0.1871  0.1212  0.0643  0.0888

  free energy =  -0.555197656558E+03  energy without entropy=  -0.555124655991E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   10(   9)  ---------------------------------------


    POTLOK:  cpu time    0.2380: real time    0.2380
    SETDIJ:  cpu time    0.0270: real time    0.0266
    EDDIAG:  cpu time    6.9529: real time    6.9539
  RMM-DIIS:  cpu time   15.5266: real time   15.5281
    ORTHCH:  cpu time    2.8056: real time    2.8053
       DOS:  cpu time    0.0010: real time    0.0016
    CHARGE:  cpu time    1.5668: real time    1.5665
    MIXING:  cpu time    0.0160: real time    0.0162
    --------------------------------------------
      LOOP:  cpu time   27.1339: real time   27.1489

 eigenvalue-minimisations  :  2414
 total energy-change (2. order) : 0.1934768E-03  (-0.1817950E-04)
 number of electron     971.9999919 magnetization 
 augmentation part      302.0530345 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5315
  2.1622  1.0177  0.4069  0.2355  0.0643  0.0888  0.1210  0.1555

  free energy =  -0.555197463082E+03  energy without entropy=  -0.555124876840E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   10(  10)  ---------------------------------------


    POTLOK:  cpu time    0.2450: real time    0.2449
    SETDIJ:  cpu time    0.0260: real time    0.0261
    EDDIAG:  cpu time    6.9139: real time    6.9138
  RMM-DIIS:  cpu time   14.1418: real time   14.1436
    ORTHCH:  cpu time    2.2587: real time    2.2587
       DOS:  cpu time    0.0010: real time    0.0009
    CHARGE:  cpu time    1.3268: real time    1.3272
    MIXING:  cpu time    0.0140: real time    0.0141
    --------------------------------------------
      LOOP:  cpu time   24.9272: real time   24.9427

 eigenvalue-minimisations  :  2412
 total energy-change (2. order) : 0.4464106E-04  (-0.5916840E-05)
 number of electron     971.9999919 magnetization 
 augmentation part      302.0553723 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5118
  2.1926  1.0381  0.5092  0.2880  0.1864  0.0643  0.0887  0.1210  0.1181

  free energy =  -0.555197418441E+03  energy without entropy=  -0.555124938245E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   10(  11)  ---------------------------------------


    POTLOK:  cpu time    0.2220: real time    0.2228
    SETDIJ:  cpu time    0.0250: real time    0.0249
    EDDIAG:  cpu time    6.2461: real time    6.2463
  RMM-DIIS:  cpu time   12.8750: real time   12.8759
    ORTHCH:  cpu time    2.4706: real time    2.4705
       DOS:  cpu time    0.0010: real time    0.0012
    CHARGE:  cpu time    1.4268: real time    1.4276
    MIXING:  cpu time    0.0080: real time    0.0082
    --------------------------------------------
      LOOP:  cpu time   23.2775: real time   23.2918

 eigenvalue-minimisations  :  2417
 total energy-change (2. order) : 0.2961182E-04  (-0.2362665E-05)
 number of electron     971.9999919 magnetization 
 augmentation part      302.0550635 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5038
  2.2125  1.0482  0.6860  0.3379  0.2207  0.0643  0.1559  0.1214  0.0887  0.1021

  free energy =  -0.555197388829E+03  energy without entropy=  -0.555124744912E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   10(  12)  ---------------------------------------


    POTLOK:  cpu time    0.1920: real time    0.1918
    SETDIJ:  cpu time    0.0220: real time    0.0228
    EDDIAG:  cpu time    6.1461: real time    6.1465
  RMM-DIIS:  cpu time   15.1227: real time   15.1239
    ORTHCH:  cpu time    2.8016: real time    2.8019
       DOS:  cpu time    0.0020: real time    0.0012
    CHARGE:  cpu time    1.5698: real time    1.5707
    MIXING:  cpu time    0.0180: real time    0.0177
    --------------------------------------------
      LOOP:  cpu time   25.8761: real time   25.8897

 eigenvalue-minimisations  :  2412
 total energy-change (2. order) : 0.5537280E-05  (-0.1218512E-05)
 number of electron     971.9999919 magnetization 
 augmentation part      302.0543522 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5407
  2.2758  1.2800  1.0402  0.3985  0.2706  0.1823  0.0643  0.1352  0.1208  0.0887
  0.0913

  free energy =  -0.555197383291E+03  energy without entropy=  -0.555124885743E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   10(  13)  ---------------------------------------


    POTLOK:  cpu time    0.2420: real time    0.2424
    SETDIJ:  cpu time    0.0260: real time    0.0252
    EDDIAG:  cpu time    6.9379: real time    6.9387
  RMM-DIIS:  cpu time   14.9757: real time   14.9772
    ORTHCH:  cpu time    2.7936: real time    2.7933
       DOS:  cpu time    0.0010: real time    0.0013
    CHARGE:  cpu time    1.5688: real time    1.5688
    MIXING:  cpu time    0.0180: real time    0.0184
    --------------------------------------------
      LOOP:  cpu time   26.5630: real time   26.5786

 eigenvalue-minimisations  :  2370
 total energy-change (2. order) :-0.1123219E-05  (-0.9934278E-06)
 number of electron     971.9999919 magnetization 
 augmentation part      302.0550585 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5643
  2.3838  1.6979  1.0490  0.4450  0.3071  0.2268  0.1709  0.0643  0.1207  0.1267
  0.0887  0.0901

  free energy =  -0.555197384415E+03  energy without entropy=  -0.555124729230E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   10(  14)  ---------------------------------------


    POTLOK:  cpu time    0.2420: real time    0.2413
    SETDIJ:  cpu time    0.0260: real time    0.0268
    EDDIAG:  cpu time    6.9229: real time    6.9236
  RMM-DIIS:  cpu time   11.9852: real time   11.9863
    ORTHCH:  cpu time    2.7956: real time    2.7961
       DOS:  cpu time    0.0020: real time    0.0017
    CHARGE:  cpu time    1.5738: real time    1.5739
    MIXING:  cpu time    0.0160: real time    0.0166
    --------------------------------------------
      LOOP:  cpu time   23.5654: real time   23.5805

 eigenvalue-minimisations  :  1861
 total energy-change (2. order) : 0.3729510E-05  (-0.4669381E-06)
 number of electron     971.9999919 magnetization 
 augmentation part      302.0548441 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5598
  2.4478  1.7975  1.0487  0.4815  0.3680  0.2744  0.2028  0.1676  0.0643  0.1206
  0.1250  0.0887  0.0899

  free energy =  -0.555197380685E+03  energy without entropy=  -0.555124790586E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   10(  15)  ---------------------------------------


    POTLOK:  cpu time    0.2240: real time    0.2243
    SETDIJ:  cpu time    0.0220: real time    0.0222
    EDDIAG:  cpu time    5.9021: real time    5.9026
  RMM-DIIS:  cpu time    7.8298: real time    7.8307
    ORTHCH:  cpu time    2.4646: real time    2.4640
       DOS:  cpu time    0.0050: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time   16.4485: real time   16.4628

 eigenvalue-minimisations  :  1365
 total energy-change (2. order) : 0.1352018E-06  (-0.1845908E-06)
 number of electron     971.9999919 magnetization 
 augmentation part      302.0548441 magnetization 

  free energy =  -0.555197380550E+03  energy without entropy=  -0.555124795347E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215
  (the norm of the test charge is              1.0000)
       1 -55.3373       2 -55.5258       3 -55.6170       4 -55.3370       5 -55.0060
       6 -55.6127       7 -55.7061       8 -54.7822       9 -55.3016      10 -55.5463
      11 -55.5928      12 -55.3445      13 -55.1282      14 -55.6143      15 -55.7304
      16 -54.7675      17 -55.3629      18 -55.5128      19 -55.6097      20 -55.3716
      21 -55.0134      22 -55.6383      23 -55.6973      24 -54.7948      25 -55.3510
      26 -55.5338      27 -55.6084      28 -55.3929      29 -54.9612      30 -55.6239
      31 -55.7048      32 -54.7770      33 -55.3322      34 -55.5104      35 -55.5679
      36 -55.3605      37 -56.5245      38 -55.6250      39 -55.6741      40 -54.7961
      41 -55.3521      42 -55.5233      43 -55.6296      44 -55.3611      45 -55.0164
      46 -55.6410      47 -55.7089      48 -54.7962      49 -55.3610      50 -55.5229
      51 -55.6336      52 -55.2948      53 -55.0082      54 -55.6234      55 -55.7062
      56 -54.7809      57 -55.3431      58 -55.4919      59 -55.5436      60 -55.3437
      61 -56.5307      62 -55.6535      63 -55.6435      64 -54.7936      65 -55.3452
      66 -55.5193      67 -55.6087      68 -55.3492      69 -55.0069      70 -55.6199
      71 -55.7059      72 -54.7831      73 -55.3382      74 -55.5388      75 -55.6229
      76 -55.4046      77 -55.0426      78 -55.6071      79 -55.7150      80 -54.7794
      81 -55.3312      82 -55.5088      83 -55.5513      84 -55.3519      85 -55.1051
      86 -55.6274      87 -55.6960      88 -54.7687      89 -55.3502      90 -55.5098
      91 -55.5955      92 -55.3331      93 -54.9927      94 -55.6194      95 -55.7063
      96 -54.7844      97 -74.6845      98 -74.7071
 
 
 
 E-fermi :   1.1139     XC(G=0):  -8.0047     alpha+bet : -6.7114


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -16.9212      2.00000
      2     -16.7885      2.00000
      3      -8.1802      2.00000
      4      -7.2430      2.00000
      5      -7.2247      2.00000
      6      -6.9003      2.00000
      7      -6.6675      2.00000
      8      -6.6590      2.00000
      9      -6.4692      2.00000
     10      -6.4612      2.00000
     11      -6.2276      2.00000
     12      -6.2075      2.00000
     13      -5.7173      2.00000
     14      -5.6919      2.00000
     15      -5.5953      2.00000
     16      -5.5745      2.00000
     17      -5.5617      2.00000
     18      -5.5492      2.00000
     19      -5.5078      2.00000
     20      -5.4872      2.00000
     21      -5.4702      2.00000
     22      -5.4641      2.00000
     23      -5.4520      2.00000
     24      -5.4404      2.00000
     25      -5.3804      2.00000
     26      -5.3264      2.00000
     27      -5.3029      2.00000
     28      -5.2380      2.00000
     29      -5.2299      2.00000
     30      -5.2085      2.00000
     31      -5.1212      2.00000
     32      -5.1048      2.00000
     33      -5.0809      2.00000
     34      -5.0747      2.00000
     35      -4.9797      2.00000
     36      -4.9519      2.00000
     37      -4.9261      2.00000
     38      -4.8947      2.00000
     39      -4.8739      2.00000
     40      -4.8534      2.00000
     41      -4.8464      2.00000
     42      -4.8180      2.00000
     43      -4.8070      2.00000
     44      -4.7742      2.00000
     45      -4.7685      2.00000
     46      -4.7247      2.00000
     47      -4.7036      2.00000
     48      -4.6891      2.00000
     49      -4.6800      2.00000
     50      -4.6730      2.00000
     51      -4.6638      2.00000
     52      -4.6456      2.00000
     53      -4.6369      2.00000
     54      -4.6318      2.00000
     55      -4.6204      2.00000
     56      -4.5993      2.00000
     57      -4.5895      2.00000
     58      -4.5800      2.00000
     59      -4.5557      2.00000
     60      -4.5443      2.00000
     61      -4.5276      2.00000
     62      -4.5141      2.00000
     63      -4.5125      2.00000
     64      -4.4942      2.00000
     65      -4.4912      2.00000
     66      -4.4726      2.00000
     67      -4.4715      2.00000
     68      -4.4504      2.00000
     69      -4.4462      2.00000
     70      -4.4212      2.00000
     71      -4.4129      2.00000
     72      -4.3911      2.00000
     73      -4.3794      2.00000
     74      -4.3557      2.00000
     75      -4.3431      2.00000
     76      -4.3325      2.00000
     77      -4.3099      2.00000
     78      -4.2951      2.00000
     79      -4.2831      2.00000
     80      -4.2333      2.00000
     81      -4.2201      2.00000
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     23      -5.2086      2.00000
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     27      -5.1225      2.00000
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    447       0.6946      2.00000
    448       0.7060      2.00000
    449       0.7095      2.00000
    450       0.7165      2.00000
    451       0.7232      2.00000
    452       0.7288      2.00000
    453       0.7385      2.00000
    454       0.7449      2.00000
    455       0.7490      2.00000
    456       0.7521      2.00000
    457       0.7702      2.00001
    458       0.7948      2.00006
    459       0.7976      2.00007
    460       0.8024      2.00010
    461       0.8155      2.00020
    462       0.8252      2.00035
    463       0.8368      2.00064
    464       0.8507      2.00126
    465       0.8598      2.00193
    466       0.8671      2.00267
    467       0.8766      2.00401
    468       0.8899      2.00683
    469       0.8995      2.00975
    470       0.9035      2.01126
    471       0.9143      2.01620
    472       0.9181      2.01827
    473       0.9296      2.02565
    474       0.9406      2.03426
    475       0.9447      2.03777
    476       0.9521      2.04448
    477       0.9575      2.04944
    478       0.9645      2.05580
    479       0.9763      2.06524
    480       0.9946      2.07059
    481       1.0160      2.04569
    482       1.0310      1.99433
    483       1.0402      1.94419
    484       1.0552      1.82851
    485       1.0634      1.74554
    486       1.0699      1.67072
    487       1.0862      1.44979
    488       1.0994      1.24218
    489       1.1076      1.10622
    490       1.1123      1.02650
    491       1.1251      0.81092
    492       1.1350      0.65100
    493       1.1371      0.61834
    494       1.1408      0.56278
    495       1.1506      0.42280
    496       1.1539      0.37921
    497       1.1613      0.28906
    498       1.1616      0.28560
    499       1.1681      0.21495
    500       1.1800      0.10892
    501       1.1828      0.08827
    502       1.1864      0.06358
    503       1.1913      0.03361
    504       1.2184     -0.05834
    505       1.2358     -0.07090
    506       1.2630     -0.05607
    507       1.2871     -0.03434
    508       1.2974     -0.02626
    509       1.3165     -0.01467
    510       1.3242     -0.01131
    511       1.3340     -0.00793
    512       1.3479     -0.00459
    513       1.3625     -0.00247
    514       1.3726     -0.00156
    515       1.3817     -0.00101
    516       1.3833     -0.00093
    517       1.3947     -0.00052
    518       1.4289     -0.00008
    519       1.4881     -0.00000
    520       1.4959     -0.00000
    521       1.6488     -0.00000
    522       1.6683     -0.00000
    523       1.7393     -0.00000
    524       1.7624     -0.00000
    525       1.8343     -0.00000
    526       1.8827     -0.00000
    527       1.9420     -0.00000
    528       2.0399     -0.00000
    529       2.0512     -0.00000
    530       2.1077     -0.00000
    531       2.2375     -0.00000
    532       2.2478     -0.00000
    533       2.3173     -0.00000
    534       2.3334     -0.00000
    535       2.4813     -0.00000
    536       2.5673     -0.00000
    537       2.6577     -0.00000
    538       2.6921     -0.00000
    539       2.7049     -0.00000
    540       2.7728     -0.00000
    541       2.7935     -0.00000
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    543       3.3368     -0.00000
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    555       4.0715      0.00000
    556       4.0976      0.00000
    557       4.1570      0.00000
    558       4.1744      0.00000
    559       4.2472      0.00000
    560       4.2645      0.00000
    561       4.3976      0.00000
    562       4.4195      0.00000
    563       4.5244      0.00000
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    565       4.6583      0.00000
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    568       4.9851      0.00000
    569       5.1787      0.00000
    570       5.2278      0.00000
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    579       5.5925      0.00000
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    581       5.7453      0.00000
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    588       6.0278      0.00000
    589       6.0690      0.00000
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    594       6.3027      0.00000
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    598       6.5826      0.00000
    599       6.6919      0.00000
    600       6.7137      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -9.893  -0.032   0.005  -0.006  -0.001   0.067   0.004  -0.001
 -0.032  -9.862  -0.002  -0.004   0.004   0.004   0.062   0.000
  0.005  -0.002  -9.827   0.008  -0.002  -0.001   0.000   0.058
 -0.006  -0.004   0.008  -9.874   0.001   0.001   0.000  -0.001
 -0.001   0.004  -0.002   0.001  -9.928   0.000  -0.000   0.000
  0.067   0.004  -0.001   0.001   0.000   0.190  -0.000   0.000
  0.004   0.062   0.000   0.000  -0.000  -0.000   0.191  -0.000
 -0.001   0.000   0.058  -0.001   0.000   0.000  -0.000   0.191
  0.001   0.000  -0.001   0.064   0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.070  -0.000   0.000  -0.000
  0.002   0.002  -0.020   0.007   0.003  -0.000  -0.000   0.002
 -0.000  -0.000   0.001  -0.000  -0.000   0.000   0.000  -0.000
  0.001   0.003   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000   0.002   0.001  -0.000  -0.000   0.000   0.001
 -0.000   0.000  -0.001   0.003   0.001   0.000  -0.000   0.000
 -0.001  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.001   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.001  -0.000  -0.001  -0.000   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.774  -0.099   0.006  -0.011  -0.004   0.001   0.080  -0.002   0.006   0.002  -0.002   0.004   0.004   0.000   0.000   0.000
 -0.099   1.732  -0.001  -0.005   0.002   0.084   0.029  -0.000   0.002  -0.000   0.002   0.005   0.004  -0.001  -0.001   0.004
  0.006  -0.001   1.839   0.051  -0.014  -0.003  -0.000  -0.043  -0.040   0.019   0.047  -0.004  -0.000   0.006  -0.002   0.000
 -0.011  -0.005   0.051   1.699   0.039   0.006   0.002  -0.039   0.075  -0.035  -0.017  -0.004   0.001   0.000  -0.001   0.000
 -0.004   0.002  -0.014   0.039   1.635   0.002  -0.000   0.018  -0.033   0.131  -0.025  -0.008  -0.000  -0.003   0.002   0.000
  0.001   0.084  -0.003   0.006   0.002   0.266   0.012   0.002  -0.004  -0.001   0.003   0.000  -0.010  -0.000  -0.000   0.001
  0.080   0.029  -0.000   0.002  -0.000   0.012   0.208   0.000  -0.002   0.001   0.002  -0.000   0.051   0.001   0.001  -0.003
 -0.002  -0.000  -0.043  -0.039   0.018   0.002   0.000   0.239  -0.007  -0.018  -0.108   0.037   0.000   0.075  -0.010  -0.000
  0.006   0.002  -0.040   0.075  -0.033  -0.004  -0.002  -0.007   0.231   0.011   0.043  -0.011  -0.001  -0.026   0.021   0.000
  0.002  -0.000   0.019  -0.035   0.131  -0.001   0.001  -0.018   0.011   0.261   0.032  -0.012   0.000  -0.016  -0.001  -0.000
 -0.002   0.002   0.047  -0.017  -0.025   0.003   0.002  -0.108   0.043   0.032   1.100  -0.353   0.000   0.033  -0.007   0.000
  0.004   0.005  -0.004  -0.004  -0.008   0.000  -0.000   0.037  -0.011  -0.012  -0.353   0.158   0.000  -0.043   0.006   0.000
  0.004   0.004  -0.000   0.001  -0.000  -0.010   0.051   0.000  -0.001   0.000   0.000   0.000   0.182  -0.000   0.000  -0.008
  0.000  -0.001   0.006   0.000  -0.003  -0.000   0.001   0.075  -0.026  -0.016   0.033  -0.043  -0.000   0.143   0.010   0.000
  0.000  -0.001  -0.002  -0.001   0.002  -0.000   0.001  -0.010   0.021  -0.001  -0.007   0.006   0.000   0.010   0.188  -0.000
  0.000   0.004   0.000   0.000   0.000   0.001  -0.003  -0.000   0.000  -0.000   0.000   0.000  -0.008   0.000  -0.000   0.000
  0.000   0.000   0.002   0.001   0.000  -0.000  -0.000  -0.004   0.001   0.001  -0.002   0.002   0.000  -0.006  -0.000   0.000
 -0.000   0.000   0.000   0.005   0.000   0.000  -0.000   0.000  -0.002   0.000   0.001  -0.000   0.000  -0.000  -0.009   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.4538: real time    1.4540
    FORLOC:  cpu time    0.0800: real time    0.0797
    FORNL :  cpu time    4.8533: real time    4.8533
    FORCOR:  cpu time    0.2920: real time    0.2919
    FORHAR:  cpu time    0.1220: real time    0.1226
    MIXING:  cpu time    0.0130: real time    0.0132
    OFIELD:  cpu time    0.0000: real time    0.0000

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     2882.04
      direct lattice vectors                 reciprocal lattice vectors
    13.965442240 -4.210739270  0.000000000     0.071605323  0.000000000  0.000000000
     0.000000000 11.228638050  0.000000000     0.026851996  0.089057996  0.000000000
     0.000000000  0.000000000 18.378837860     0.000000000  0.000000000  0.054410404

  length of vectors
    14.586428698 11.228638050 18.378837860     0.071605323  0.093018043  0.054410404


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.185E+02 0.344E+00 0.169E+04   0.186E+02 -.335E+00 -.170E+04   -.121E-01 0.222E-02 0.681E+00   -.123E-01 -.810E-02 0.170E-02
   0.108E+02 0.193E+01 -.308E+03   -.106E+02 -.193E+01 0.308E+03   -.188E+00 0.115E-01 0.300E+00   0.479E-02 -.138E-01 0.432E-02
   0.660E+01 0.576E+00 0.361E+03   -.671E+01 -.597E+00 -.361E+03   0.388E-01 0.448E-01 -.895E-01   0.329E-02 -.107E-02 -.763E-02
   0.442E+02 -.163E+01 -.168E+04   -.445E+02 0.165E+01 0.168E+04   0.319E+00 -.148E-01 -.144E+01   0.185E-01 0.422E-03 -.373E-02
   0.703E+01 0.571E+01 -.211E+04   -.710E+01 -.570E+01 0.211E+04   0.733E-01 -.874E-02 0.932E+00   0.444E-02 -.360E-02 0.288E-02
   0.879E+01 0.885E+00 0.100E+04   -.885E+01 -.911E+00 -.100E+04   -.396E-01 -.715E-01 0.625E-01   0.244E-02 -.210E-02 -.921E-02
   0.166E+02 0.470E+01 -.928E+03   -.165E+02 -.466E+01 0.928E+03   -.957E-01 -.277E-01 0.218E-01   0.799E-02 -.651E-02 -.911E-02
   0.205E+02 0.485E+00 0.213E+04   -.205E+02 -.489E+00 -.212E+04   0.515E-01 0.555E-01 -.103E+01   -.165E-02 -.632E-02 0.326E-02
   -.251E+02 0.474E-01 0.170E+04   0.252E+02 -.609E-01 -.170E+04   0.304E-01 -.264E-02 0.841E+00   -.272E-02 -.141E-01 0.823E-02
   -.890E+01 0.876E+00 -.311E+03   0.907E+01 -.859E+00 0.311E+03   -.158E+00 -.621E-02 0.260E+00   -.977E-02 -.108E-01 0.154E-01
   -.481E+01 0.726E+01 0.368E+03   0.477E+01 -.728E+01 -.368E+03   0.283E-02 -.179E-01 -.168E+00   0.195E-02 0.501E-02 0.127E-01
   -.941E+01 -.102E+02 -.168E+04   0.925E+01 0.103E+02 0.168E+04   0.165E+00 -.851E-01 -.142E+01   -.357E-02 0.125E-01 -.458E-02
   -.594E+01 0.319E+02 -.206E+04   0.606E+01 -.331E+02 0.206E+04   -.129E+00 0.121E+01 0.932E+00   0.982E-02 -.426E-02 -.517E-02
   0.104E+02 -.145E+00 0.101E+04   -.105E+02 0.158E+00 -.101E+04   -.409E-01 -.589E-01 0.441E-01   -.671E-02 -.747E-02 0.836E-02
   -.220E+01 0.428E+00 -.886E+03   0.232E+01 -.422E+00 0.886E+03   -.133E+00 -.180E-02 0.216E+00   0.706E-02 -.373E-02 0.774E-02
   0.196E+02 0.659E+00 0.212E+04   -.196E+02 -.643E+00 -.212E+04   0.587E-01 0.129E-01 -.103E+01   -.111E-01 -.109E-01 0.277E-03
   -.250E+02 0.462E+00 0.169E+04   0.251E+02 -.490E+00 -.170E+04   -.111E-01 0.147E-01 0.705E+00   0.493E-02 -.877E-02 -.407E-03
   0.334E+01 -.169E+00 -.328E+03   -.317E+01 0.162E+00 0.327E+03   -.160E+00 0.150E-01 0.217E+00   -.521E-02 -.606E-02 -.939E-02
   -.408E+01 0.187E+01 0.359E+03   0.405E+01 -.189E+01 -.358E+03   -.132E-01 0.551E-01 -.144E+00   -.266E-02 0.631E-02 -.421E-02
   0.105E+02 -.182E+01 -.171E+04   -.108E+02 0.180E+01 0.171E+04   0.243E+00 0.138E-01 -.154E+01   -.101E-01 0.323E-02 -.199E-02
   -.428E+02 -.586E+00 -.212E+04   0.428E+02 0.581E+00 0.212E+04   -.220E-01 0.549E-02 0.843E+00   -.170E-01 -.198E-02 -.412E-02
   0.182E+01 0.177E+01 0.101E+04   -.191E+01 -.179E+01 -.101E+04   -.516E-01 -.789E-01 0.952E-01   -.328E-03 -.592E-02 0.774E-02
   -.133E+02 0.199E+01 -.934E+03   0.134E+02 -.201E+01 0.934E+03   -.105E+00 0.224E-01 0.318E-01   -.173E-01 0.240E-02 0.251E-02
   0.132E+02 0.836E-01 0.212E+04   -.132E+02 -.836E-01 -.212E+04   0.522E-01 0.569E-01 -.950E+00   0.388E-02 -.156E-01 -.268E-03
   -.188E+02 0.182E+00 0.169E+04   0.189E+02 -.182E+00 -.170E+04   0.300E-01 0.152E-01 0.716E+00   -.149E-01 -.511E-02 -.400E-02
   0.885E+01 -.163E+01 -.296E+03   -.853E+01 0.162E+01 0.296E+03   -.319E+00 0.243E-01 0.268E+00   -.289E-03 -.919E-02 0.808E-02
   0.523E+01 -.902E+00 0.363E+03   -.530E+01 0.900E+00 -.363E+03   0.926E-01 0.112E+00 -.159E+00   -.399E-02 -.121E-01 -.822E-02
   0.620E+02 0.207E+02 -.165E+04   -.625E+02 -.207E+02 0.165E+04   0.460E+00 -.282E-01 -.106E+01   0.161E-01 -.747E-02 0.458E-02
   0.152E+02 -.116E+00 -.211E+04   -.152E+02 0.444E-01 0.211E+04   -.908E-02 0.724E-01 0.105E+01   0.539E-02 -.286E-02 0.706E-02
   0.866E+01 0.426E+00 0.100E+04   -.873E+01 -.433E+00 -.100E+04   -.360E-01 -.840E-01 0.957E-01   0.768E-03 -.107E-01 -.923E-02
   0.158E+02 0.897E-01 -.928E+03   -.158E+02 -.682E-01 0.928E+03   0.804E-02 -.150E-01 0.393E-01   0.388E-02 -.662E-02 -.360E-02
   0.206E+02 0.413E-03 0.212E+04   -.207E+02 0.261E-01 -.212E+04   0.116E+00 0.102E-01 -.994E+00   0.395E-02 -.265E-02 -.103E-02
   -.251E+02 -.768E+00 0.169E+04   0.253E+02 0.666E+00 -.169E+04   0.290E-01 0.352E-01 0.733E+00   -.511E-02 -.112E-01 0.833E-03
   -.673E+01 -.802E+00 -.309E+03   0.678E+01 0.849E+00 0.309E+03   -.431E-01 -.301E-01 0.249E+00   -.637E-02 -.159E-01 0.194E-01
   -.437E+01 -.830E+01 0.367E+03   0.434E+01 0.836E+01 -.367E+03   0.111E-02 0.131E+00 -.237E+00   -.445E-02 -.210E-01 0.188E-01
   -.110E+02 0.900E+01 -.167E+04   0.108E+02 -.906E+01 0.167E+04   0.154E+00 0.680E-01 -.140E+01   -.673E-02 -.128E-01 0.270E-02
   0.194E+02 0.322E+02 -.185E+04   -.195E+02 -.329E+02 0.185E+04   0.916E-01 0.741E+00 -.416E+00   0.427E-02 -.680E-02 0.753E-02
   0.854E+01 -.105E+01 0.101E+04   -.857E+01 0.106E+01 -.101E+04   -.740E-01 -.531E-01 0.901E-01   -.137E-01 -.151E-01 0.557E-02
   -.110E+02 0.101E+02 -.910E+03   0.111E+02 -.943E+01 0.910E+03   -.124E-01 -.615E+00 -.971E-01   0.294E-02 -.171E-01 0.169E-01
   0.195E+02 0.658E+00 0.212E+04   -.195E+02 -.625E+00 -.212E+04   0.811E-01 -.213E-01 -.112E+01   -.123E-01 -.347E-03 -.749E-02
   -.249E+02 -.255E+00 0.169E+04   0.251E+02 0.272E+00 -.170E+04   -.102E+00 0.612E-02 0.674E+00   0.112E-01 -.129E-01 -.301E-02
   0.481E+01 -.524E+00 -.325E+03   -.466E+01 0.549E+00 0.324E+03   -.154E+00 -.202E-01 0.167E+00   -.340E-02 -.695E-02 -.589E-02
   -.758E+01 -.754E-01 0.360E+03   0.757E+01 0.917E-01 -.360E+03   0.215E-01 0.527E-01 -.179E+00   -.495E-02 -.137E-01 0.251E-02
   0.125E+02 0.419E+00 -.171E+04   -.127E+02 -.361E+00 0.171E+04   0.230E+00 -.517E-01 -.152E+01   -.174E-01 -.525E-02 0.128E-02
   -.523E+02 0.747E+01 -.211E+04   0.523E+02 -.749E+01 0.211E+04   0.875E-02 0.275E-01 0.864E+00   -.157E-01 -.118E-01 0.283E-02
   0.191E+01 -.168E+01 0.101E+04   -.201E+01 0.172E+01 -.101E+04   -.180E-01 -.766E-01 0.114E+00   -.159E-02 -.198E-01 0.114E-01
   -.132E+02 0.791E+00 -.932E+03   0.133E+02 -.753E+00 0.932E+03   -.122E+00 -.234E-01 0.304E-01   -.178E-01 -.140E-01 0.910E-02
   0.130E+02 0.246E+00 0.212E+04   -.130E+02 -.210E+00 -.212E+04   0.603E-01 -.824E-02 -.992E+00   0.634E-02 -.267E-02 -.924E-02
   -.187E+02 -.496E+00 0.169E+04   0.189E+02 0.442E+00 -.169E+04   -.634E-02 0.459E-01 0.714E+00   -.774E-02 0.914E-02 -.461E-02
   0.107E+02 0.809E-01 -.295E+03   -.104E+02 -.912E-01 0.295E+03   -.291E+00 -.197E-02 0.303E+00   0.376E-02 0.132E-01 0.307E-02
   0.440E+01 -.109E+01 0.363E+03   -.444E+01 0.111E+01 -.363E+03   0.602E-01 0.267E-01 -.184E+00   -.413E-02 0.158E-03 -.942E-02
   0.754E+02 0.158E+01 -.165E+04   -.761E+02 -.154E+01 0.165E+04   0.669E+00 -.329E-01 -.737E+00   0.136E-01 -.166E-02 0.950E-02
   0.627E+01 -.848E+01 -.211E+04   -.642E+01 0.831E+01 0.211E+04   0.136E+00 0.163E+00 0.917E+00   0.819E-02 0.391E-02 0.364E-02
   0.865E+01 -.145E+01 0.100E+04   -.874E+01 0.145E+01 -.100E+04   -.170E-01 -.737E-01 0.116E+00   0.105E-01 0.202E-02 -.978E-02
   0.164E+02 0.241E+00 -.927E+03   -.164E+02 -.252E+00 0.927E+03   0.126E-01 0.598E-02 0.474E-01   0.733E-02 0.495E-02 -.522E-02
   0.204E+02 -.510E+00 0.212E+04   -.204E+02 0.498E+00 -.212E+04   0.776E-01 -.205E-01 -.101E+01   0.797E-02 0.679E-02 -.178E-03
   -.254E+02 -.119E+00 0.169E+04   0.256E+02 0.919E-01 -.169E+04   -.238E-02 0.310E-01 0.716E+00   0.359E-02 0.147E-01 -.328E-02
   -.554E+01 -.932E+00 -.311E+03   0.545E+01 0.922E+00 0.311E+03   0.888E-01 -.814E-03 0.179E+00   -.965E-03 0.106E-01 0.942E-02
   -.200E+01 -.815E+01 0.357E+03   0.195E+01 0.819E+01 -.357E+03   -.722E-01 0.133E+00 -.178E-01   -.195E-02 -.439E-02 0.149E-01
   -.262E+02 0.461E+01 -.164E+04   0.265E+02 -.460E+01 0.164E+04   -.296E+00 0.297E-02 -.842E+00   -.753E-02 -.110E-01 0.908E-02
   0.152E+02 -.244E+02 -.184E+04   -.153E+02 0.251E+02 0.184E+04   0.146E+00 -.725E+00 -.472E+00   0.139E-03 0.122E-02 -.934E-03
   0.675E+01 -.294E+00 0.101E+04   -.676E+01 0.266E+00 -.101E+04   -.102E+00 -.638E-01 0.585E-01   -.107E-01 0.758E-02 -.538E-03
   -.161E+02 0.332E+01 -.955E+03   0.161E+02 -.325E+01 0.955E+03   -.318E-01 -.663E-01 -.218E+00   0.199E-02 0.893E-03 0.135E-01
   0.195E+02 -.636E+00 0.212E+04   -.195E+02 0.667E+00 -.212E+04   0.652E-01 0.599E-02 -.106E+01   -.742E-02 0.111E-01 -.339E-02
   -.247E+02 -.566E+00 0.169E+04   0.248E+02 0.542E+00 -.169E+04   -.819E-01 0.491E-02 0.702E+00   0.153E-01 0.970E-02 -.688E-02
   0.351E+01 -.329E+00 -.329E+03   -.342E+01 0.357E+00 0.329E+03   -.921E-01 -.354E-01 0.192E+00   0.700E-02 0.656E-02 -.744E-02
   -.504E+01 -.256E+01 0.359E+03   0.501E+01 0.260E+01 -.359E+03   -.204E-01 0.568E-02 -.166E+00   0.250E-02 -.699E-02 0.427E-02
   0.102E+02 0.888E+00 -.171E+04   -.105E+02 -.800E+00 0.171E+04   0.250E+00 -.839E-01 -.154E+01   -.109E-01 -.472E-02 0.331E-02
   -.606E+02 -.133E+01 -.210E+04   0.605E+02 0.128E+01 0.210E+04   0.588E-01 0.518E-01 0.964E+00   -.856E-02 0.108E-02 0.403E-02
   0.205E+01 -.276E+01 0.100E+04   -.213E+01 0.279E+01 -.100E+04   -.487E-01 -.957E-01 0.107E+00   0.510E-02 0.669E-02 0.458E-02
   -.162E+02 0.869E-02 -.927E+03   0.163E+02 0.218E-01 0.927E+03   -.465E-01 -.288E-01 0.496E-01   -.913E-02 -.228E-02 0.692E-02
   0.126E+02 -.770E-01 0.212E+04   -.126E+02 0.952E-01 -.212E+04   0.544E-01 -.609E-02 -.105E+01   0.872E-02 0.156E-01 -.689E-02
   -.184E+02 -.967E-01 0.169E+04   0.185E+02 0.594E-01 -.170E+04   0.143E-01 0.173E-01 0.704E+00   -.579E-02 0.408E-02 0.143E-02
   0.132E+02 -.395E+00 -.306E+03   -.130E+02 0.412E+00 0.305E+03   -.209E+00 -.257E-01 0.309E+00   0.817E-02 0.971E-02 0.175E-03
   0.516E+01 -.273E+00 0.361E+03   -.523E+01 0.282E+00 -.361E+03   0.511E-01 0.124E-01 -.935E-01   0.463E-02 0.130E-01 -.984E-02
   0.624E+02 -.204E+02 -.164E+04   -.630E+02 0.204E+02 0.164E+04   0.501E+00 -.507E-01 -.105E+01   0.152E-01 0.900E-02 0.298E-03
   -.589E+00 0.280E+00 -.212E+04   0.500E+00 -.312E+00 0.212E+04   0.826E-01 0.291E-01 0.776E+00   0.751E-02 0.261E-02 0.175E-04
   0.889E+01 -.494E+00 0.100E+04   -.893E+01 0.480E+00 -.100E+04   -.582E-01 -.572E-01 0.108E+00   0.124E-01 0.108E-01 -.981E-02
   0.166E+02 -.111E+01 -.929E+03   -.165E+02 0.108E+01 0.929E+03   -.620E-01 0.199E-01 0.351E-01   0.121E-01 0.812E-02 -.106E-01
   0.202E+02 0.734E-01 0.213E+04   -.202E+02 -.368E-01 -.212E+04   0.102E+00 0.657E-03 -.102E+01   0.246E-02 0.220E-02 0.430E-02
   -.252E+02 0.783E+00 0.169E+04   0.253E+02 -.714E+00 -.169E+04   -.529E-02 -.358E-02 0.730E+00   0.425E-02 0.105E-01 0.500E-02
   -.719E+01 0.722E+00 -.309E+03   0.727E+01 -.766E+00 0.309E+03   -.730E-01 0.287E-01 0.235E+00   -.285E-02 0.160E-01 0.464E-02
   -.274E+01 0.708E+01 0.357E+03   0.272E+01 -.714E+01 -.357E+03   -.102E+00 -.582E-01 0.436E-01   0.474E-02 0.204E-01 0.802E-02
   -.259E+02 -.352E+01 -.164E+04   0.262E+02 0.358E+01 0.164E+04   -.317E+00 -.717E-01 -.805E+00   -.170E-02 0.114E-01 0.133E-03
   -.606E+01 -.334E+02 -.206E+04   0.616E+01 0.346E+02 0.206E+04   -.108E+00 -.116E+01 0.990E+00   0.902E-02 0.108E-01 -.923E-02
   0.907E+01 0.899E+00 0.101E+04   -.909E+01 -.950E+00 -.101E+04   -.734E-01 -.853E-01 0.538E-01   -.437E-02 0.150E-01 0.212E-02
   -.124E+02 -.834E+01 -.909E+03   0.124E+02 0.777E+01 0.909E+03   -.481E-01 0.558E+00 -.426E-01   0.686E-02 0.195E-01 0.265E-02
   0.197E+02 -.577E+00 0.212E+04   -.196E+02 0.600E+00 -.212E+04   0.357E-01 0.131E-01 -.970E+00   -.668E-02 0.712E-04 0.473E-02
   -.247E+02 0.288E+00 0.169E+04   0.248E+02 -.342E+00 -.169E+04   -.199E-01 0.521E-01 0.700E+00   0.859E-02 0.119E-01 -.385E-02
   0.376E+01 0.155E+01 -.331E+03   -.364E+01 -.159E+01 0.331E+03   -.126E+00 0.293E-01 0.150E+00   0.507E-02 0.649E-02 -.105E-01
   -.127E+01 -.131E+01 0.358E+03   0.122E+01 0.132E+01 -.357E+03   -.711E-01 0.714E-01 -.947E-01   0.532E-02 0.144E-01 -.292E-02
   0.978E+01 0.135E+01 -.172E+04   -.100E+02 -.134E+01 0.172E+04   0.235E+00 -.196E-01 -.151E+01   -.378E-02 0.669E-02 0.103E-03
   -.528E+02 -.720E+01 -.211E+04   0.528E+02 0.712E+01 0.211E+04   0.509E-01 0.697E-01 0.953E+00   -.924E-02 0.125E-01 -.346E-02
   0.207E+01 0.215E+01 0.100E+04   -.213E+01 -.221E+01 -.100E+04   -.194E-01 -.759E-01 0.151E+00   0.592E-02 0.191E-01 0.112E-02
   -.167E+02 0.101E+01 -.928E+03   0.168E+02 -.101E+01 0.928E+03   -.909E-01 -.953E-02 0.464E-01   -.708E-02 0.139E-01 -.412E-03
   0.128E+02 -.190E+00 0.212E+04   -.129E+02 0.197E+00 -.212E+04   0.800E-01 0.501E-01 -.987E+00   0.656E-02 0.261E-02 0.236E-02
   -.270E+02 0.414E+02 -.123E+04   0.309E+02 -.385E+02 0.126E+04   -.397E+01 -.287E+01 -.301E+02   -.123E-02 -.186E-02 -.390E-02
   -.218E+02 -.488E+02 -.123E+04   0.252E+02 0.475E+02 0.127E+04   -.337E+01 0.124E+01 -.303E+02   -.327E-02 -.361E-02 -.289E-02
 -----------------------------------------------------------------------------------------------
   0.672E+01 0.165E+01 0.679E+02   0.501E-12 -.355E-11 0.637E-11   -.670E+01 -.164E+01 -.680E+02   -.563E-02 -.510E-02 0.796E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.79563      0.85618      1.19698         0.120648      0.002477     -0.688121
      4.47844      0.86375      4.78817        -0.000726     -0.000544     -0.000384
      2.37243     -0.54740      3.59093        -0.072497      0.022580      0.070318
      3.91022     -0.54961      7.26487         0.002912      0.000003     -0.000055
      1.40451      2.26180      8.20801         0.000254     -0.001089      0.000744
      0.25646      0.85618      2.39395        -0.098466     -0.099641     -0.220683
      1.92756      0.87579      5.92731        -0.000534      0.000454     -0.000908
      0.67965      2.25976      0.00000        -0.003683      0.046024      0.825250
      7.45078     -0.54740      1.19698         0.183860     -0.030216     -0.822450
      9.13822     -0.54115      4.78567         0.000984      0.000393      0.000273
      7.02758     -1.95098      3.59093        -0.043459     -0.041149      0.006865
      8.61937     -1.93027      7.27920         0.003020     -0.001481     -0.002835
      6.05630      0.77116      8.20124        -0.002136      0.002513     -0.002797
      4.91160     -0.54740      2.39395        -0.100680     -0.053456     -0.241081
      6.60559     -0.53145      5.88926        -0.000076      0.000395      0.001664
      5.33480      0.85618      0.00000         0.035752      0.017604      0.838247
     12.10592     -1.95098      1.19698         0.111035     -0.022260     -0.690840
     13.77406     -1.95040      4.79434        -0.000424      0.001747     -0.000680
     11.68273     -3.35456      3.59093        -0.046410      0.039986      0.047914
     13.24117     -3.34856      7.29255         0.000881      0.000292      0.001340
     10.72722     -0.53402      8.23256        -0.000739     -0.000559      0.000079
      9.56675     -1.95098      2.39395        -0.144602     -0.100798     -0.221844
     11.24126     -1.93535      5.94161        -0.001117     -0.000985      0.000158
      9.98995     -0.54740      0.00000         0.014988      0.041315      0.860142
      2.79563      3.66334      1.19698         0.141336      0.009535     -0.680553
      4.48553      3.67474      4.78755         0.001627     -0.000769      0.000862
      2.37243      2.25976      3.59093         0.017094      0.098220     -0.012467
      3.95500      2.27454      7.23094        -0.000233     -0.004014      0.000538
      1.42201      5.06926      8.21544         0.001452     -0.001631      0.001100
      0.25646      3.66334      2.39395        -0.107201     -0.101918     -0.201819
      1.92707      3.68134      5.93407         0.001976     -0.000055      0.001211
      0.67965      5.06692      0.00000         0.032131      0.034051      0.860059
      7.45078      2.25976      1.19698         0.148688     -0.077645     -0.741208
      9.11395      2.26617      4.78824         0.001175      0.000774      0.000558
      7.02758      0.85618      3.59093        -0.031922      0.170458     -0.059372
      8.60946      0.85629      7.26080        -0.001141     -0.000173     -0.000649
      6.05244      3.50825      8.40966         0.004002      0.031409      0.025824
      4.91160      2.25976      2.39395        -0.125009     -0.055283     -0.188291
      6.56259      2.31086      5.98820         0.000665     -0.007615     -0.001052
      5.33480      3.66334      0.00000         0.029300      0.011775      0.875457
     12.10592      0.85618      1.19698         0.071644      0.010521     -0.739055
     13.78095      0.86368      4.78941         0.000374     -0.002239     -0.001446
     11.68273     -0.54740      3.59093         0.008230      0.055227      0.005989
     13.25463     -0.53330      7.27625        -0.000645      0.000785      0.000964
     10.70891      2.26235      8.23105        -0.000774     -0.001328     -0.000294
      9.56675      0.85618      2.39395        -0.123342     -0.055510     -0.204119
     11.24206      0.87524      5.93639         0.001038      0.000352      0.000877
      9.98995      2.25976      0.00000         0.050790      0.025367      0.846615
      2.79563      6.47050      1.19698         0.116794      0.001393     -0.687304
      4.48801      6.46612      4.78809         0.001125      0.000885     -0.000970
      2.37243      5.06692      3.59093         0.021662      0.053378      0.007515
      4.00813      5.07267      7.27188         0.002830      0.005299      0.000663
      1.40064      7.86932      8.20718         0.000390      0.000091      0.000993
      0.25646      6.47050      2.39395        -0.099045     -0.070145     -0.207925
      1.92537      6.47612      5.93542         0.001827      0.000155      0.000941
      0.67965      7.87408      0.00000         0.008481     -0.025874      0.860490
      7.45078      5.06692      1.19698         0.126188      0.018447     -0.691567
      9.08640      5.07038      4.80218         0.001653     -0.000428     -0.001367
      7.02758      3.66334      3.59093        -0.123584      0.174272      0.298788
      8.60210      3.66258      7.26325         0.000615      0.000755     -0.000721
      6.04666      6.61136      8.39578        -0.004151     -0.006231     -0.071180
      4.91160      5.06692      2.39395        -0.121144     -0.084010     -0.219844
      6.53327      5.08995      6.10286         0.006310      0.003733     -0.007947
      5.33480      6.47050      0.00000         0.021900      0.048116      0.874372
     12.10592      3.66334      1.19698         0.090528     -0.010160     -0.730786
     13.77139      3.67499      4.79574         0.000366     -0.001203      0.001574
     11.68273      2.25976      3.59093        -0.053514      0.041809      0.016423
     13.24134      2.27119      7.28155        -0.000118     -0.000769     -0.000495
     10.69001      5.06954      8.23289         0.001746     -0.000523     -0.000269
      9.56675      3.66334      2.39395        -0.123847     -0.056177     -0.152949
     11.22707      3.68239      5.93783         0.000577     -0.000548      0.000065
      9.98995      5.06692      0.00000         0.046864      0.027700      0.831470
      2.79563      9.27766      1.19698         0.139882     -0.015972     -0.659788
      4.47850      9.28807      4.78598        -0.001211      0.001276      0.000354
      2.37243      7.87408      3.59093        -0.015620      0.034483      0.082518
      3.95250      7.87257      7.22325        -0.010382      0.002735     -0.002400
      1.38425     10.68552      8.20907         0.000631     -0.000531      0.000250
      0.25646      9.27766      2.39395        -0.082394     -0.060517     -0.205971
      1.91601      9.28701      5.93357        -0.000079      0.000365     -0.000366
      0.67965     10.68124      0.00000         0.041196      0.039503      0.853453
      7.45078      7.87408      1.19698         0.142389      0.076318     -0.768430
      9.11444      7.88229      4.78931         0.001232      0.000733     -0.000880
      7.02758      6.47050      3.59093        -0.118919     -0.095703      0.339542
      8.60792      6.50450      7.25526         0.001722     -0.005762      0.002715
      6.06449      9.36448      8.20110         0.000002      0.014962      0.001306
      4.91160      7.87408      2.39395        -0.097172     -0.121494     -0.233050
      6.56025      7.86547      5.98479        -0.003069      0.006972     -0.007935
      5.33480      9.27766      0.00000         0.041822      0.035677      0.845241
     12.10592      6.47050      1.19698         0.108695      0.009231     -0.719221
     13.77086      6.47815      4.79861         0.000781      0.000773      0.000748
     11.68273      5.06692      3.59093        -0.121482      0.089566      0.047224
     13.23198      5.07693      7.30480        -0.000571     -0.000651      0.000116
     10.71653      7.88726      8.24037        -0.001261      0.000646      0.000791
      9.56675      6.47050      2.39395        -0.073035     -0.115400     -0.112076
     11.22471      6.48352      5.94211        -0.000909      0.000572     -0.000253
      9.98995      7.87408      0.00000         0.027837      0.059599      0.825900
      6.28758      3.65001     10.18123         0.003825      0.022871     -0.007784
      6.24806      6.56874     10.17454         0.011596     -0.064118      0.047981
 -----------------------------------------------------------------------------------
    total drift:                                0.015015      0.001285      0.004758
  FORCES: max atom, RMS     0.080918    0.008539
  Number: max atom                98
  FORCE total and by dimension    0.084534    0.064118


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -555.19738055 eV

  energy  without entropy=     -555.12479535  energy(sigma->0) =     -555.17318548
 
 d Force =-0.1674066E-02[-0.263E-02,-0.722E-03]  d Energy =-0.1529755E-02-0.144E-03
 d Force = 0.3412541E+01[ 0.363E+01, 0.319E+01]  d Ewald  = 0.3413588E+01-0.105E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.2440: real time    0.2561


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:   5/  6
  Displacement:        1/  2
  Total:               9/ 12
  Warning from LATTYP: Monoclinic adjustement (A1->A3, A2->A1, A3->A2)!
  Warning from LATTYP: Got some problem with cell dimensions!
  Tried to take original basis but could not verify dimensions!
  LATTYP: Found a simple monoclinic cell.
 ALAT       =    15.6296026899
 B/A-ratio  =     1.1758992359
 C/A-ratio  =     1.7960530202
 COS(beta)  =    -0.9339475705
  
  Lattice vectors:
  
 A1 = ( -13.9654422400,  -7.0178987800,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000, -18.3788378600)
 A3 = (  27.9308844800,   2.8071595100,   0.0000000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


Analysis of constrained symmetry for selective dynamics:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The constrained configuration has the point symmetry C_1 .
 
 KPOINTS: mesh auto                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      2 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.000000  0.500000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.013426  0.044529  0.000000      1.000000
 
    WAVPRE:  cpu time    0.0620: real time    0.0637
 FEWALD executed in parallel
    FEWALD:  cpu time    0.0040: real time    0.0032
    ORTHCH:  cpu time    3.9714: real time    3.9723
     LOOP+:  cpu time  391.3405: real time  391.7599


----------------------------------------- Iteration   11(   1)  ---------------------------------------


    POTLOK:  cpu time    0.1980: real time    0.1995
    SETDIJ:  cpu time    0.0230: real time    0.0229
     EDDAV:  cpu time   35.8615: real time   35.8643
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    1.5288: real time    1.5293
    MIXING:  cpu time    0.0120: real time    0.0117
    --------------------------------------------
      LOOP:  cpu time   37.6263: real time   37.6320

 eigenvalue-minimisations  :  2400
 total energy-change (2. order) : 0.4078541E-01  (-0.5398311E+01)
 number of electron     971.9999923 magnetization 
 augmentation part      302.0591896 magnetization 

  free energy =  -0.555156595272E+03  energy without entropy=  -0.555085855360E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   11(   2)  ---------------------------------------


    POTLOK:  cpu time    0.2430: real time    0.2431
    SETDIJ:  cpu time    0.0270: real time    0.0267
    EDDIAG:  cpu time    6.9219: real time    6.9228
  RMM-DIIS:  cpu time   15.6206: real time   15.6445
    ORTHCH:  cpu time    2.8076: real time    2.8085
       DOS:  cpu time    0.0020: real time    0.0014
    CHARGE:  cpu time    1.5288: real time    1.5296
    MIXING:  cpu time    0.0120: real time    0.0125
    --------------------------------------------
      LOOP:  cpu time   27.1639: real time   27.1922

 eigenvalue-minimisations  :  2412
 total energy-change (2. order) :-0.5208022E-01  (-0.5080223E-01)
 number of electron     971.9999923 magnetization 
 augmentation part      302.0298908 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4043
  0.4043

  free energy =  -0.555208675491E+03  energy without entropy=  -0.555139982435E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   11(   3)  ---------------------------------------


    POTLOK:  cpu time    0.2380: real time    0.2376
    SETDIJ:  cpu time    0.0270: real time    0.0273
    EDDIAG:  cpu time    6.9239: real time    6.9241
  RMM-DIIS:  cpu time   13.4999: real time   13.5013
    ORTHCH:  cpu time    2.4596: real time    2.4597
       DOS:  cpu time    0.0100: real time    0.0102
    CHARGE:  cpu time    1.4458: real time    1.4460
    MIXING:  cpu time    0.0120: real time    0.0119
    --------------------------------------------
      LOOP:  cpu time   24.6163: real time   24.6338

 eigenvalue-minimisations  :  2534
 total energy-change (2. order) :-0.5986612E-02  (-0.2326192E-02)
 number of electron     971.9999923 magnetization 
 augmentation part      302.1015276 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5002
  0.8732  0.1273

  free energy =  -0.555214662103E+03  energy without entropy=  -0.555137455971E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   11(   4)  ---------------------------------------


    POTLOK:  cpu time    0.2330: real time    0.2333
    SETDIJ:  cpu time    0.0230: real time    0.0229
    EDDIAG:  cpu time    6.0421: real time    6.0423
  RMM-DIIS:  cpu time   13.3730: real time   13.3745
    ORTHCH:  cpu time    2.5036: real time    2.5041
       DOS:  cpu time    0.0020: real time    0.0017
    CHARGE:  cpu time    1.5268: real time    1.5266
    MIXING:  cpu time    0.0140: real time    0.0136
    --------------------------------------------
      LOOP:  cpu time   23.7174: real time   23.7317

 eigenvalue-minimisations  :  2539
 total energy-change (2. order) :-0.1028983E-02  (-0.6759902E-03)
 number of electron     971.9999923 magnetization 
 augmentation part      302.0684728 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4476
  1.0910  0.1782  0.0737

  free energy =  -0.555215691086E+03  energy without entropy=  -0.555151730768E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   11(   5)  ---------------------------------------


    POTLOK:  cpu time    0.2440: real time    0.2444
    SETDIJ:  cpu time    0.0270: real time    0.0266
    EDDIAG:  cpu time    6.9389: real time    6.9394
  RMM-DIIS:  cpu time   15.8906: real time   15.8923
    ORTHCH:  cpu time    2.8256: real time    2.8258
       DOS:  cpu time    0.0020: real time    0.0019
    CHARGE:  cpu time    1.5208: real time    1.5205
    MIXING:  cpu time    0.0120: real time    0.0122
    --------------------------------------------
      LOOP:  cpu time   27.4608: real time   27.4778

 eigenvalue-minimisations  :  2465
 total energy-change (2. order) : 0.9934180E-02  (-0.3727554E-03)
 number of electron     971.9999923 magnetization 
 augmentation part      302.0442354 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4898
  1.3828  0.3831  0.1272  0.0660

  free energy =  -0.555205756905E+03  energy without entropy=  -0.555135595289E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   11(   6)  ---------------------------------------


    POTLOK:  cpu time    0.2350: real time    0.2346
    SETDIJ:  cpu time    0.0260: real time    0.0260
    EDDIAG:  cpu time    6.9339: real time    6.9346
  RMM-DIIS:  cpu time   15.5226: real time   15.5243
    ORTHCH:  cpu time    2.8006: real time    2.8004
       DOS:  cpu time    0.0010: real time    0.0014
    CHARGE:  cpu time    1.5238: real time    1.5233
    MIXING:  cpu time    0.0150: real time    0.0155
    --------------------------------------------
      LOOP:  cpu time   27.0579: real time   27.0726

 eigenvalue-minimisations  :  2431
 total energy-change (2. order) : 0.8592589E-03  (-0.2565707E-03)
 number of electron     971.9999923 magnetization 
 augmentation part      302.0530484 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4910
  1.5713  0.5306  0.1691  0.1189  0.0650

  free energy =  -0.555204897646E+03  energy without entropy=  -0.555134210598E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   11(   7)  ---------------------------------------


    POTLOK:  cpu time    0.2390: real time    0.2393
    SETDIJ:  cpu time    0.0270: real time    0.0268
    EDDIAG:  cpu time    6.4280: real time    6.4288
  RMM-DIIS:  cpu time   13.1790: real time   13.1803
    ORTHCH:  cpu time    2.4666: real time    2.4661
       DOS:  cpu time    0.0010: real time    0.0013
    CHARGE:  cpu time    1.1738: real time    1.1743
    MIXING:  cpu time    0.0110: real time    0.0103
    --------------------------------------------
      LOOP:  cpu time   23.5264: real time   23.5408

 eigenvalue-minimisations  :  2435
 total energy-change (2. order) : 0.9188663E-03  (-0.1273260E-03)
 number of electron     971.9999923 magnetization 
 augmentation part      302.0585846 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5169
  1.8141  0.7387  0.2585  0.1314  0.0650  0.0937

  free energy =  -0.555203978780E+03  energy without entropy=  -0.555132216631E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   11(   8)  ---------------------------------------


    POTLOK:  cpu time    0.2300: real time    0.2323
    SETDIJ:  cpu time    0.0260: real time    0.0254
    EDDIAG:  cpu time    6.1631: real time    6.1644
  RMM-DIIS:  cpu time   12.8630: real time   12.8641
    ORTHCH:  cpu time    2.7166: real time    2.7161
       DOS:  cpu time    0.0010: real time    0.0017
    CHARGE:  cpu time    1.5268: real time    1.5264
    MIXING:  cpu time    0.0140: real time    0.0143
    --------------------------------------------
      LOOP:  cpu time   23.5404: real time   23.5591

 eigenvalue-minimisations  :  2413
 total energy-change (2. order) : 0.1063444E-02  (-0.1095578E-03)
 number of electron     971.9999923 magnetization 
 augmentation part      302.0465677 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5471
  2.0444  0.9212  0.3791  0.2029  0.1277  0.0650  0.0897

  free energy =  -0.555202915336E+03  energy without entropy=  -0.555133007737E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   11(   9)  ---------------------------------------


    POTLOK:  cpu time    0.2400: real time    0.2401
    SETDIJ:  cpu time    0.0270: real time    0.0266
    EDDIAG:  cpu time    6.9669: real time    6.9673
  RMM-DIIS:  cpu time   15.5976: real time   15.5994
    ORTHCH:  cpu time    2.8266: real time    2.8263
       DOS:  cpu time    0.0010: real time    0.0015
    CHARGE:  cpu time    1.5348: real time    1.5344
    MIXING:  cpu time    0.0140: real time    0.0140
    --------------------------------------------
      LOOP:  cpu time   27.2079: real time   27.2238

 eigenvalue-minimisations  :  2416
 total energy-change (2. order) : 0.2358874E-03  (-0.5105102E-04)
 number of electron     971.9999923 magnetization 
 augmentation part      302.0568236 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5379
  2.1356  1.0284  0.4324  0.2530  0.1723  0.1271  0.0650  0.0895

  free energy =  -0.555202679448E+03  energy without entropy=  -0.555131421841E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   11(  10)  ---------------------------------------


    POTLOK:  cpu time    0.2360: real time    0.2353
    SETDIJ:  cpu time    0.0270: real time    0.0271
    EDDIAG:  cpu time    6.9489: real time    6.9493
  RMM-DIIS:  cpu time   15.4856: real time   15.4876
    ORTHCH:  cpu time    2.8216: real time    2.8213
       DOS:  cpu time    0.0010: real time    0.0012
    CHARGE:  cpu time    1.5208: real time    1.5206
    MIXING:  cpu time    0.0140: real time    0.0146
    --------------------------------------------
      LOOP:  cpu time   27.0559: real time   27.0708

 eigenvalue-minimisations  :  2419
 total energy-change (2. order) : 0.1684497E-03  (-0.1737443E-04)
 number of electron     971.9999923 magnetization 
 augmentation part      302.0539926 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5145
  2.1615  1.0392  0.4946  0.3059  0.1989  0.0650  0.0895  0.1267  0.1491

  free energy =  -0.555202510999E+03  energy without entropy=  -0.555131883837E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   11(  11)  ---------------------------------------


    POTLOK:  cpu time    0.2350: real time    0.2360
    SETDIJ:  cpu time    0.0250: real time    0.0254
    EDDIAG:  cpu time    5.8821: real time    5.8823
  RMM-DIIS:  cpu time   13.3940: real time   13.3951
    ORTHCH:  cpu time    2.4636: real time    2.4802
       DOS:  cpu time    0.0020: real time    0.0015
    CHARGE:  cpu time    1.2698: real time    1.2706
    MIXING:  cpu time    0.0130: real time    0.0131
    --------------------------------------------
      LOOP:  cpu time   23.2855: real time   23.3179

 eigenvalue-minimisations  :  2409
 total energy-change (2. order) : 0.6885290E-04  (-0.5690726E-05)
 number of electron     971.9999923 magnetization 
 augmentation part      302.0541646 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5142
  2.1801  1.0482  0.6732  0.4013  0.2495  0.1856  0.0650  0.0895  0.1271  0.1224

  free energy =  -0.555202442146E+03  energy without entropy=  -0.555131582848E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   11(  12)  ---------------------------------------


    POTLOK:  cpu time    0.1940: real time    0.1940
    SETDIJ:  cpu time    0.0220: real time    0.0221
    EDDIAG:  cpu time    6.2870: real time    6.2874
  RMM-DIIS:  cpu time   13.2030: real time   13.2042
    ORTHCH:  cpu time    2.8116: real time    2.8120
       DOS:  cpu time    0.0010: real time    0.0013
    CHARGE:  cpu time    1.5428: real time    1.5430
    MIXING:  cpu time    0.0150: real time    0.0158
    --------------------------------------------
      LOOP:  cpu time   24.0773: real time   24.0933

 eigenvalue-minimisations  :  2419
 total energy-change (2. order) : 0.5922484E-06  (-0.2496323E-05)
 number of electron     971.9999923 magnetization 
 augmentation part      302.0550835 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5362
  2.2144  1.1904  1.0449  0.4466  0.2744  0.1967  0.0650  0.1453  0.1270  0.0895
  0.1045

  free energy =  -0.555202441553E+03  energy without entropy=  -0.555131681961E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   11(  13)  ---------------------------------------


    POTLOK:  cpu time    0.2390: real time    0.2390
    SETDIJ:  cpu time    0.0260: real time    0.0260
    EDDIAG:  cpu time    6.9419: real time    6.9424
  RMM-DIIS:  cpu time   15.5576: real time   15.5593
    ORTHCH:  cpu time    2.7976: real time    2.7974
       DOS:  cpu time    0.0020: real time    0.0016
    CHARGE:  cpu time    1.5408: real time    1.5416
    MIXING:  cpu time    0.0190: real time    0.0186
    --------------------------------------------
      LOOP:  cpu time   27.1249: real time   27.1389

 eigenvalue-minimisations  :  2444
 total energy-change (2. order) :-0.1705950E-05  (-0.2034616E-05)
 number of electron     971.9999923 magnetization 
 augmentation part      302.0548112 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5689
  2.3335  1.7444  1.0743  0.4610  0.3008  0.2257  0.1816  0.0650  0.1267  0.1329
  0.0894  0.0912

  free energy =  -0.555202443259E+03  energy without entropy=  -0.555131570993E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   11(  14)  ---------------------------------------


    POTLOK:  cpu time    0.2390: real time    0.2387
    SETDIJ:  cpu time    0.0260: real time    0.0261
    EDDIAG:  cpu time    6.9179: real time    6.9180
  RMM-DIIS:  cpu time   14.8847: real time   14.8859
    ORTHCH:  cpu time    2.7986: real time    2.7992
       DOS:  cpu time    0.0010: real time    0.0012
    CHARGE:  cpu time    1.5018: real time    1.5018
    MIXING:  cpu time    0.0140: real time    0.0140
    --------------------------------------------
      LOOP:  cpu time   26.3830: real time   26.3993

 eigenvalue-minimisations  :  2391
 total energy-change (2. order) : 0.1252006E-04  (-0.1270703E-05)
 number of electron     971.9999923 magnetization 
 augmentation part      302.0541111 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5602
  2.4218  1.8410  1.0705  0.4736  0.3357  0.2722  0.2017  0.0650  0.1673  0.1270
  0.1270  0.0894  0.0903

  free energy =  -0.555202430739E+03  energy without entropy=  -0.555131704560E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   11(  15)  ---------------------------------------


    POTLOK:  cpu time    0.2010: real time    0.2017
    SETDIJ:  cpu time    0.0230: real time    0.0222
    EDDIAG:  cpu time    5.6501: real time    5.6510
  RMM-DIIS:  cpu time   11.5702: real time   11.5717
    ORTHCH:  cpu time    2.4626: real time    2.4629
       DOS:  cpu time    0.0010: real time    0.0017
    CHARGE:  cpu time    1.3468: real time    1.3468
    MIXING:  cpu time    0.0170: real time    0.0166
    --------------------------------------------
      LOOP:  cpu time   21.2728: real time   21.2883

 eigenvalue-minimisations  :  2009
 total energy-change (2. order) : 0.4422764E-05  (-0.5279189E-06)
 number of electron     971.9999923 magnetization 
 augmentation part      302.0548145 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5601
  2.4934  1.8675  1.0672  0.5729  0.4460  0.3083  0.2327  0.1899  0.0650  0.1642
  0.1276  0.1267  0.0894  0.0902

  free energy =  -0.555202426317E+03  energy without entropy=  -0.555131576473E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   11(  16)  ---------------------------------------


    POTLOK:  cpu time    0.2050: real time    0.2050
    SETDIJ:  cpu time    0.0220: real time    0.0219
    EDDIAG:  cpu time    6.2171: real time    6.2173
  RMM-DIIS:  cpu time    7.4559: real time    7.4569
    ORTHCH:  cpu time    2.4656: real time    2.4657
       DOS:  cpu time    0.0010: real time    0.0014
    CHARGE:  cpu time    1.5278: real time    1.5274
    MIXING:  cpu time    0.0210: real time    0.0210
    --------------------------------------------
      LOOP:  cpu time   17.9163: real time   17.9301

 eigenvalue-minimisations  :  1359
 total energy-change (2. order) :-0.1325738E-05  (-0.1932459E-06)
 number of electron     971.9999923 magnetization 
 augmentation part      302.0545548 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5696
  2.5740  1.8739  0.9945  0.9945  0.4625  0.3321  0.2659  0.2122  0.0650  0.1815
  0.1543  0.1270  0.1265  0.0894  0.0902

  free energy =  -0.555202427642E+03  energy without entropy=  -0.555131654129E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   11(  17)  ---------------------------------------


    POTLOK:  cpu time    0.2390: real time    0.2392
    SETDIJ:  cpu time    0.0290: real time    0.0285
    EDDIAG:  cpu time    6.8940: real time    6.8943
  RMM-DIIS:  cpu time    8.5147: real time    8.5163
    ORTHCH:  cpu time    2.8076: real time    2.8087
       DOS:  cpu time    0.0020: real time    0.0013
    CHARGE:  cpu time    1.5218: real time    1.5222
    MIXING:  cpu time    0.0220: real time    0.0214
    --------------------------------------------
      LOOP:  cpu time   20.0310: real time   20.0464

 eigenvalue-minimisations  :  1305
 total energy-change (2. order) :-0.1571403E-05  (-0.9345551E-07)
 number of electron     971.9999923 magnetization 
 augmentation part      302.0546410 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5646
  2.6000  1.8768  1.0714  1.0714  0.4659  0.3685  0.3020  0.2476  0.2028  0.0650
  0.1760  0.1527  0.1268  0.1268  0.0894  0.0902

  free energy =  -0.555202429214E+03  energy without entropy=  -0.555131631704E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   11(  18)  ---------------------------------------


    POTLOK:  cpu time    0.2370: real time    0.2363
    SETDIJ:  cpu time    0.0260: real time    0.0262
    EDDIAG:  cpu time    6.8940: real time    6.8952
  RMM-DIIS:  cpu time    8.3667: real time    8.3665
    ORTHCH:  cpu time    2.7806: real time    2.7811
       DOS:  cpu time    0.0020: real time    0.0021
    CHARGE:  cpu time    1.5158: real time    1.5158
    MIXING:  cpu time    0.0230: real time    0.0235
    --------------------------------------------
      LOOP:  cpu time   19.8460: real time   19.8597

 eigenvalue-minimisations  :  1282
 total energy-change (2. order) :-0.1163920E-05  (-0.2960206E-07)
 number of electron     971.9999923 magnetization 
 augmentation part      302.0546505 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5723
  2.6088  1.8997  1.1443  1.1443  0.6033  0.4608  0.3415  0.2776  0.2274  0.0650
  0.1965  0.1745  0.1519  0.1270  0.1265  0.0894  0.0902

  free energy =  -0.555202430378E+03  energy without entropy=  -0.555131623059E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   11(  19)  ---------------------------------------


    POTLOK:  cpu time    0.2410: real time    0.2405
    SETDIJ:  cpu time    0.0260: real time    0.0263
    EDDIAG:  cpu time    6.8420: real time    6.8424
  RMM-DIIS:  cpu time    6.4060: real time    6.4070
    ORTHCH:  cpu time    2.4206: real time    2.4214
       DOS:  cpu time    0.0010: real time    0.0011
    CHARGE:  cpu time    1.4268: real time    1.4264
    MIXING:  cpu time    0.0200: real time    0.0203
    --------------------------------------------
      LOOP:  cpu time   17.3844: real time   17.3986

 eigenvalue-minimisations  :  1290
 total energy-change (2. order) :-0.1747598E-05  (-0.2059685E-07)
 number of electron     971.9999923 magnetization 
 augmentation part      302.0546284 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6110
  2.6211  2.1470  1.6342  1.1091  0.8931  0.4633  0.3642  0.2985  0.2551  0.0650
  0.2095  0.1848  0.1699  0.1507  0.1267  0.1267  0.0894  0.0902

  free energy =  -0.555202432125E+03  energy without entropy=  -0.555131633539E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   11(  20)  ---------------------------------------


    POTLOK:  cpu time    0.2240: real time    0.2249
    SETDIJ:  cpu time    0.0250: real time    0.0246
    EDDIAG:  cpu time    6.1291: real time    6.1296
  RMM-DIIS:  cpu time    7.3349: real time    7.3355
    ORTHCH:  cpu time    2.4546: real time    2.4545
       DOS:  cpu time    0.0010: real time    0.0011
    CHARGE:  cpu time    1.3038: real time    1.3036
    MIXING:  cpu time    0.0220: real time    0.0222
    --------------------------------------------
      LOOP:  cpu time   17.4953: real time   17.5096

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) :-0.3420035E-05  (-0.3210395E-07)
 number of electron     971.9999923 magnetization 
 augmentation part      302.0546459 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6194
  2.6552  2.4748  1.7221  1.0972  0.9454  0.4620  0.3767  0.3270  0.2834  0.0650
  0.2309  0.2018  0.0894  0.0902  0.1268  0.1266  0.1793  0.1510  0.1633

  free energy =  -0.555202435545E+03  energy without entropy=  -0.555131626149E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   11(  21)  ---------------------------------------


    POTLOK:  cpu time    0.2090: real time    0.2094
    SETDIJ:  cpu time    0.0250: real time    0.0252
    EDDIAG:  cpu time    6.0251: real time    6.0254
  RMM-DIIS:  cpu time    7.9118: real time    7.9125
    ORTHCH:  cpu time    2.7956: real time    2.7956
       DOS:  cpu time    0.0020: real time    0.0017
    CHARGE:  cpu time    1.5208: real time    1.5216
    MIXING:  cpu time    0.0240: real time    0.0248
    --------------------------------------------
      LOOP:  cpu time   18.5152: real time   18.5304

 eigenvalue-minimisations  :  1280
 total energy-change (2. order) :-0.1677254E-05  (-0.2028775E-07)
 number of electron     971.9999923 magnetization 
 augmentation part      302.0545939 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6248
  2.8119  2.5557  1.7354  1.0935  0.9555  0.5378  0.4739  0.3792  0.3048  0.2537
  0.0650  0.2174  0.0894  0.0902  0.1959  0.1268  0.1266  0.1752  0.1496  0.1588

  free energy =  -0.555202437223E+03  energy without entropy=  -0.555131635101E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   11(  22)  ---------------------------------------


    POTLOK:  cpu time    0.2400: real time    0.2398
    SETDIJ:  cpu time    0.0250: real time    0.0250
    EDDIAG:  cpu time    6.8690: real time    6.8698
  RMM-DIIS:  cpu time    8.0918: real time    8.0924
    ORTHCH:  cpu time    2.7896: real time    2.7900
       DOS:  cpu time    0.0010: real time    0.0011
    CHARGE:  cpu time    1.5268: real time    1.5268
    MIXING:  cpu time    0.0270: real time    0.0268
    --------------------------------------------
      LOOP:  cpu time   19.5700: real time   19.5844

 eigenvalue-minimisations  :  1148
 total energy-change (2. order) :-0.1181499E-05  (-0.1326742E-07)
 number of electron     971.9999923 magnetization 
 augmentation part      302.0546175 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6388
  3.0336  2.5600  1.7192  1.1174  0.9851  0.9425  0.4653  0.3872  0.3175  0.2762
  0.0650  0.2412  0.2081  0.0894  0.0902  0.1869  0.1268  0.1267  0.1739  0.1542
  0.1485

  free energy =  -0.555202438404E+03  energy without entropy=  -0.555131633526E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   11(  23)  ---------------------------------------


    POTLOK:  cpu time    0.2420: real time    0.2421
    SETDIJ:  cpu time    0.0260: real time    0.0260
    EDDIAG:  cpu time    6.8670: real time    6.8677
  RMM-DIIS:  cpu time    6.9080: real time    6.9079
    ORTHCH:  cpu time    2.3026: real time    2.3035
       DOS:  cpu time    0.0000: real time    0.0009
    CHARGE:  cpu time    1.2168: real time    1.2167
    MIXING:  cpu time    0.0180: real time    0.0178
    --------------------------------------------
      LOOP:  cpu time   17.5813: real time   17.5958

 eigenvalue-minimisations  :  1023
 total energy-change (2. order) :-0.1358145E-05  (-0.1157744E-07)
 number of electron     971.9999923 magnetization 
 augmentation part      302.0546023 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6586
  3.3312  2.5637  1.6654  1.4978  1.0802  0.9633  0.4595  0.4043  0.3839  0.3040
  0.2574  0.0650  0.2257  0.0894  0.0902  0.2029  0.1268  0.1266  0.1826  0.1704
  0.1525  0.1471

  free energy =  -0.555202439762E+03  energy without entropy=  -0.555131639946E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   11(  24)  ---------------------------------------


    POTLOK:  cpu time    0.1970: real time    0.1963
    SETDIJ:  cpu time    0.0250: real time    0.0254
    EDDIAG:  cpu time    6.2540: real time    6.2544
  RMM-DIIS:  cpu time    6.4800: real time    6.4811
    ORTHCH:  cpu time    2.4706: real time    2.4701
       DOS:  cpu time    0.0010: real time    0.0012
    CHARGE:  cpu time    1.4188: real time    1.4185
    MIXING:  cpu time    0.0190: real time    0.0198
    --------------------------------------------
      LOOP:  cpu time   16.8654: real time   16.8792

 eigenvalue-minimisations  :   950
 total energy-change (2. order) :-0.1236942E-05  (-0.1198575E-07)
 number of electron     971.9999923 magnetization 
 augmentation part      302.0545973 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6698
  3.5356  2.5679  1.7186  1.7186  1.0859  0.9568  0.4940  0.4940  0.4119  0.3193
  0.2825  0.0650  0.2568  0.0894  0.0902  0.2183  0.1990  0.1268  0.1267  0.1805
  0.1697  0.1525  0.1461

  free energy =  -0.555202440999E+03  energy without entropy=  -0.555131638148E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   11(  25)  ---------------------------------------


    POTLOK:  cpu time    0.1700: real time    0.1699
    SETDIJ:  cpu time    0.0220: real time    0.0215
    EDDIAG:  cpu time    6.0951: real time    6.0955
  RMM-DIIS:  cpu time    6.5590: real time    6.5601
    ORTHCH:  cpu time    2.5906: real time    2.5915
       DOS:  cpu time    0.0020: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   15.4407: real time   15.4542

 eigenvalue-minimisations  :   889
 total energy-change (2. order) :-0.7455528E-06  (-0.9185918E-08)
 number of electron     971.9999923 magnetization 
 augmentation part      302.0545973 magnetization 

  free energy =  -0.555202441745E+03  energy without entropy=  -0.555131639399E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215
  (the norm of the test charge is              1.0000)
       1 -55.3370       2 -55.5256       3 -55.6166       4 -55.3368       5 -55.0052
       6 -55.6122       7 -55.7053       8 -54.7813       9 -55.2994      10 -55.5461
      11 -55.5888      12 -55.3463      13 -55.1310      14 -55.6144      15 -55.7295
      16 -54.7677      17 -55.3634      18 -55.5135      19 -55.6096      20 -55.3711
      21 -55.0132      22 -55.6387      23 -55.6986      24 -54.7941      25 -55.3513
      26 -55.5327      27 -55.6078      28 -55.3946      29 -54.9602      30 -55.6233
      31 -55.7040      32 -54.7767      33 -55.3309      34 -55.5097      35 -55.5663
      36 -55.3600      37 -56.5193      38 -55.6250      39 -55.6745      40 -54.7958
      41 -55.3512      42 -55.5230      43 -55.6281      44 -55.3607      45 -55.0156
      46 -55.6401      47 -55.7091      48 -54.7955      49 -55.3606      50 -55.5231
      51 -55.6336      52 -55.2887      53 -55.0084      54 -55.6235      55 -55.7047
      56 -54.7808      57 -55.3431      58 -55.4913      59 -55.5449      60 -55.3426
      61 -56.5139      62 -55.6530      63 -55.6413      64 -54.7927      65 -55.3450
      66 -55.5186      67 -55.6082      68 -55.3488      69 -55.0061      70 -55.6187
      71 -55.7057      72 -54.7826      73 -55.3381      74 -55.5388      75 -55.6226
      76 -55.4071      77 -55.0419      78 -55.6069      79 -55.7135      80 -54.7788
      81 -55.3302      82 -55.5095      83 -55.5493      84 -55.3523      85 -55.1089
      86 -55.6264      87 -55.6900      88 -54.7679      89 -55.3500      90 -55.5085
      91 -55.5949      92 -55.3314      93 -54.9917      94 -55.6192      95 -55.7056
      96 -54.7847      97 -74.7031      98 -74.6963
 
 
 
 E-fermi :   1.1144     XC(G=0):  -8.0064     alpha+bet : -6.7114


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -16.9270      2.00000
      2     -16.7595      2.00000
      3      -8.1797      2.00000
      4      -7.2426      2.00000
      5      -7.2241      2.00000
      6      -6.8999      2.00000
      7      -6.6671      2.00000
      8      -6.6584      2.00000
      9      -6.4689      2.00000
     10      -6.4605      2.00000
     11      -6.2273      2.00000
     12      -6.2070      2.00000
     13      -5.7171      2.00000
     14      -5.6909      2.00000
     15      -5.5951      2.00000
     16      -5.5743      2.00000
     17      -5.5615      2.00000
     18      -5.5480      2.00000
     19      -5.5072      2.00000
     20      -5.4864      2.00000
     21      -5.4697      2.00000
     22      -5.4637      2.00000
     23      -5.4513      2.00000
     24      -5.4401      2.00000
     25      -5.3799      2.00000
     26      -5.3246      2.00000
     27      -5.3022      2.00000
     28      -5.2368      2.00000
     29      -5.2293      2.00000
     30      -5.2081      2.00000
     31      -5.1193      2.00000
     32      -5.1043      2.00000
     33      -5.0803      2.00000
     34      -5.0740      2.00000
     35      -4.9794      2.00000
     36      -4.9507      2.00000
     37      -4.9257      2.00000
     38      -4.8918      2.00000
     39      -4.8736      2.00000
     40      -4.8527      2.00000
     41      -4.8459      2.00000
     42      -4.8166      2.00000
     43      -4.8065      2.00000
     44      -4.7737      2.00000
     45      -4.7673      2.00000
     46      -4.7232      2.00000
     47      -4.7014      2.00000
     48      -4.6876      2.00000
     49      -4.6793      2.00000
     50      -4.6729      2.00000
     51      -4.6636      2.00000
     52      -4.6442      2.00000
     53      -4.6363      2.00000
     54      -4.6306      2.00000
     55      -4.6193      2.00000
     56      -4.5975      2.00000
     57      -4.5887      2.00000
     58      -4.5788      2.00000
     59      -4.5547      2.00000
     60      -4.5423      2.00000
     61      -4.5265      2.00000
     62      -4.5136      2.00000
     63      -4.5121      2.00000
     64      -4.4938      2.00000
     65      -4.4908      2.00000
     66      -4.4711      2.00000
     67      -4.4704      2.00000
     68      -4.4495      2.00000
     69      -4.4453      2.00000
     70      -4.4194      2.00000
     71      -4.4120      2.00000
     72      -4.3910      2.00000
     73      -4.3796      2.00000
     74      -4.3554      2.00000
     75      -4.3421      2.00000
     76      -4.3326      2.00000
     77      -4.3094      2.00000
     78      -4.2957      2.00000
     79      -4.2786      2.00000
     80      -4.2318      2.00000
     81      -4.2193      2.00000
     82      -4.1894      2.00000
     83      -4.1846      2.00000
     84      -4.1728      2.00000
     85      -4.0831      2.00000
     86      -4.0654      2.00000
     87      -4.0617      2.00000
     88      -4.0551      2.00000
     89      -4.0375      2.00000
     90      -4.0247      2.00000
     91      -4.0176      2.00000
     92      -4.0155      2.00000
     93      -3.9945      2.00000
     94      -3.9894      2.00000
     95      -3.9659      2.00000
     96      -3.9514      2.00000
     97      -3.9478      2.00000
     98      -3.9364      2.00000
     99      -3.9327      2.00000
    100      -3.8960      2.00000
    101      -3.8619      2.00000
    102      -3.8434      2.00000
    103      -3.8132      2.00000
    104      -3.8007      2.00000
    105      -3.7967      2.00000
    106      -3.7545      2.00000
    107      -3.7284      2.00000
    108      -3.6854      2.00000
    109      -3.6793      2.00000
    110      -3.6688      2.00000
    111      -3.6507      2.00000
    112      -3.6365      2.00000
    113      -3.6133      2.00000
    114      -3.5982      2.00000
    115      -3.5878      2.00000
    116      -3.5816      2.00000
    117      -3.5587      2.00000
    118      -3.5259      2.00000
    119      -3.4956      2.00000
    120      -3.4922      2.00000
    121      -3.4834      2.00000
    122      -3.4747      2.00000
    123      -3.4480      2.00000
    124      -3.4397      2.00000
    125      -3.4318      2.00000
    126      -3.4306      2.00000
    127      -3.3762      2.00000
    128      -3.3595      2.00000
    129      -3.3351      2.00000
    130      -3.3035      2.00000
    131      -3.2883      2.00000
    132      -3.2759      2.00000
    133      -3.2614      2.00000
    134      -3.2474      2.00000
    135      -3.2323      2.00000
    136      -3.2186      2.00000
    137      -3.1889      2.00000
    138      -3.1793      2.00000
    139      -3.1664      2.00000
    140      -3.1512      2.00000
    141      -3.1360      2.00000
    142      -3.1316      2.00000
    143      -3.1234      2.00000
    144      -3.1168      2.00000
    145      -3.1141      2.00000
    146      -3.1032      2.00000
    147      -3.0980      2.00000
    148      -3.0682      2.00000
    149      -3.0600      2.00000
    150      -3.0503      2.00000
    151      -3.0458      2.00000
    152      -3.0351      2.00000
    153      -3.0062      2.00000
    154      -2.9755      2.00000
    155      -2.9643      2.00000
    156      -2.9621      2.00000
    157      -2.9594      2.00000
    158      -2.9448      2.00000
    159      -2.9125      2.00000
    160      -2.9067      2.00000
    161      -2.8761      2.00000
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    164      -2.8295      2.00000
    165      -2.8103      2.00000
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    170      -2.7485      2.00000
    171      -2.7349      2.00000
    172      -2.7235      2.00000
    173      -2.7215      2.00000
    174      -2.7088      2.00000
    175      -2.7000      2.00000
    176      -2.6918      2.00000
    177      -2.6842      2.00000
    178      -2.6574      2.00000
    179      -2.6485      2.00000
    180      -2.6402      2.00000
    181      -2.6350      2.00000
    182      -2.6241      2.00000
    183      -2.6161      2.00000
    184      -2.6146      2.00000
    185      -2.6044      2.00000
    186      -2.5868      2.00000
    187      -2.5790      2.00000
    188      -2.5733      2.00000
    189      -2.5548      2.00000
    190      -2.5511      2.00000
    191      -2.5304      2.00000
    192      -2.5152      2.00000
    193      -2.5038      2.00000
    194      -2.4864      2.00000
    195      -2.4567      2.00000
    196      -2.4450      2.00000
    197      -2.4383      2.00000
    198      -2.4310      2.00000
    199      -2.4204      2.00000
    200      -2.4109      2.00000
    201      -2.3904      2.00000
    202      -2.3795      2.00000
    203      -2.3610      2.00000
    204      -2.3519      2.00000
    205      -2.3470      2.00000
    206      -2.3460      2.00000
    207      -2.3389      2.00000
    208      -2.3340      2.00000
    209      -2.3273      2.00000
    210      -2.3191      2.00000
    211      -2.3088      2.00000
    212      -2.2948      2.00000
    213      -2.2855      2.00000
    214      -2.2743      2.00000
    215      -2.2627      2.00000
    216      -2.2583      2.00000
    217      -2.2482      2.00000
    218      -2.2400      2.00000
    219      -2.2345      2.00000
    220      -2.2217      2.00000
    221      -2.2052      2.00000
    222      -2.1826      2.00000
    223      -2.1773      2.00000
    224      -2.1689      2.00000
    225      -2.1654      2.00000
    226      -2.1397      2.00000
    227      -2.1375      2.00000
    228      -2.1371      2.00000
    229      -2.1247      2.00000
    230      -2.1224      2.00000
    231      -2.1065      2.00000
    232      -2.0981      2.00000
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    234      -2.0863      2.00000
    235      -2.0804      2.00000
    236      -2.0707      2.00000
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    238      -2.0110      2.00000
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    240      -1.9862      2.00000
    241      -1.9706      2.00000
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    255      -1.7729      2.00000
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    261      -1.7170      2.00000
    262      -1.7059      2.00000
    263      -1.7013      2.00000
    264      -1.6901      2.00000
    265      -1.6803      2.00000
    266      -1.6655      2.00000
    267      -1.6599      2.00000
    268      -1.6527      2.00000
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    270      -1.6358      2.00000
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    272      -1.6070      2.00000
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    544       3.3989     -0.00000
    545       3.4674     -0.00000
    546       3.4793     -0.00000
    547       3.5496     -0.00000
    548       3.5643     -0.00000
    549       3.6298     -0.00000
    550       3.7948     -0.00000
    551       3.9190      0.00000
    552       3.9244      0.00000
    553       3.9454      0.00000
    554       3.9720      0.00000
    555       4.0717      0.00000
    556       4.0984      0.00000
    557       4.1569      0.00000
    558       4.1731      0.00000
    559       4.2471      0.00000
    560       4.2645      0.00000
    561       4.3976      0.00000
    562       4.4177      0.00000
    563       4.5245      0.00000
    564       4.6126      0.00000
    565       4.6584      0.00000
    566       4.7498      0.00000
    567       4.9574      0.00000
    568       4.9854      0.00000
    569       5.1791      0.00000
    570       5.2273      0.00000
    571       5.3090      0.00000
    572       5.3349      0.00000
    573       5.3600      0.00000
    574       5.3611      0.00000
    575       5.3826      0.00000
    576       5.4048      0.00000
    577       5.4983      0.00000
    578       5.5256      0.00000
    579       5.5915      0.00000
    580       5.7245      0.00000
    581       5.7457      0.00000
    582       5.7821      0.00000
    583       5.7981      0.00000
    584       5.8257      0.00000
    585       5.9477      0.00000
    586       5.9552      0.00000
    587       5.9831      0.00000
    588       6.0280      0.00000
    589       6.0684      0.00000
    590       6.1118      0.00000
    591       6.1497      0.00000
    592       6.2806      0.00000
    593       6.2888      0.00000
    594       6.3031      0.00000
    595       6.3416      0.00000
    596       6.4045      0.00000
    597       6.5305      0.00000
    598       6.5857      0.00000
    599       6.6849      0.00000
    600       6.7144      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -9.893  -0.032   0.005  -0.006  -0.001   0.067   0.004  -0.001
 -0.032  -9.862  -0.002  -0.004   0.004   0.004   0.062   0.000
  0.005  -0.002  -9.827   0.008  -0.002  -0.001   0.000   0.058
 -0.006  -0.004   0.008  -9.874   0.001   0.001   0.000  -0.001
 -0.001   0.004  -0.002   0.001  -9.928   0.000  -0.000   0.000
  0.067   0.004  -0.001   0.001   0.000   0.190  -0.000   0.000
  0.004   0.062   0.000   0.000  -0.000  -0.000   0.191  -0.000
 -0.001   0.000   0.058  -0.001   0.000   0.000  -0.000   0.191
  0.001   0.000  -0.001   0.064   0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.070  -0.000   0.000  -0.000
  0.002   0.002  -0.020   0.007   0.003  -0.000  -0.000   0.002
 -0.000  -0.000   0.001  -0.000  -0.000   0.000   0.000  -0.000
  0.001   0.003   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000   0.002   0.001  -0.000  -0.000   0.000   0.001
 -0.000   0.000  -0.001   0.003   0.001   0.000  -0.000   0.000
 -0.001  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.001   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.001  -0.000  -0.001  -0.000   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.774  -0.099   0.006  -0.011  -0.004   0.001   0.081  -0.002   0.006   0.002  -0.002   0.004   0.004   0.000   0.000   0.000
 -0.099   1.732  -0.000  -0.005   0.002   0.084   0.029  -0.001   0.002  -0.000   0.002   0.005   0.004  -0.001  -0.001   0.004
  0.006  -0.000   1.839   0.050  -0.014  -0.003  -0.001  -0.043  -0.040   0.019   0.047  -0.004  -0.000   0.006  -0.002   0.000
 -0.011  -0.005   0.050   1.699   0.040   0.006   0.002  -0.039   0.075  -0.035  -0.017  -0.004   0.001   0.000  -0.001   0.000
 -0.004   0.002  -0.014   0.040   1.635   0.002  -0.001   0.018  -0.034   0.131  -0.025  -0.008  -0.000  -0.003   0.002   0.000
  0.001   0.084  -0.003   0.006   0.002   0.266   0.012   0.002  -0.004  -0.001   0.004   0.000  -0.010  -0.000  -0.000   0.001
  0.081   0.029  -0.001   0.002  -0.001   0.012   0.208   0.000  -0.002   0.001   0.002  -0.000   0.051   0.001   0.001  -0.003
 -0.002  -0.001  -0.043  -0.039   0.018   0.002   0.000   0.239  -0.007  -0.018  -0.108   0.037   0.000   0.075  -0.010  -0.000
  0.006   0.002  -0.040   0.075  -0.034  -0.004  -0.002  -0.007   0.231   0.011   0.043  -0.011  -0.001  -0.026   0.021   0.000
  0.002  -0.000   0.019  -0.035   0.131  -0.001   0.001  -0.018   0.011   0.261   0.031  -0.012   0.000  -0.016  -0.001  -0.000
 -0.002   0.002   0.047  -0.017  -0.025   0.004   0.002  -0.108   0.043   0.031   1.100  -0.353   0.000   0.033  -0.007   0.000
  0.004   0.005  -0.004  -0.004  -0.008   0.000  -0.000   0.037  -0.011  -0.012  -0.353   0.158   0.000  -0.043   0.006   0.000
  0.004   0.004  -0.000   0.001  -0.000  -0.010   0.051   0.000  -0.001   0.000   0.000   0.000   0.182  -0.000   0.000  -0.008
  0.000  -0.001   0.006   0.000  -0.003  -0.000   0.001   0.075  -0.026  -0.016   0.033  -0.043  -0.000   0.143   0.010   0.000
  0.000  -0.001  -0.002  -0.001   0.002  -0.000   0.001  -0.010   0.021  -0.001  -0.007   0.006   0.000   0.010   0.188  -0.000
  0.000   0.004   0.000   0.000   0.000   0.001  -0.003  -0.000   0.000  -0.000   0.000   0.000  -0.008   0.000  -0.000   0.000
  0.000   0.000   0.002   0.001   0.000  -0.000  -0.000  -0.004   0.001   0.001  -0.002   0.002   0.000  -0.006  -0.000   0.000
 -0.000   0.000   0.000   0.005   0.000   0.000  -0.000   0.000  -0.002   0.000   0.001  -0.000   0.000  -0.000  -0.009   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.5038: real time    1.5051
    FORLOC:  cpu time    0.0870: real time    0.0873
    FORNL :  cpu time    5.8321: real time    5.8321
    FORCOR:  cpu time    0.3000: real time    0.3003
    FORHAR:  cpu time    0.1320: real time    0.1317
    MIXING:  cpu time    0.0270: real time    0.0277
    OFIELD:  cpu time    0.0010: real time    0.0000

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     2882.04
      direct lattice vectors                 reciprocal lattice vectors
    13.965442240 -4.210739270  0.000000000     0.071605323  0.000000000  0.000000000
     0.000000000 11.228638050  0.000000000     0.026851996  0.089057996  0.000000000
     0.000000000  0.000000000 18.378837860     0.000000000  0.000000000  0.054410404

  length of vectors
    14.586428698 11.228638050 18.378837860     0.071605323  0.093018043  0.054410404


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.185E+02 0.373E+00 0.169E+04   0.186E+02 -.374E+00 -.170E+04   -.944E-02 0.114E-02 0.682E+00   0.349E-03 0.615E-03 -.123E-03
   0.108E+02 0.216E+01 -.308E+03   -.106E+02 -.217E+01 0.308E+03   -.188E+00 0.133E-01 0.300E+00   0.242E-03 0.363E-03 -.380E-03
   0.657E+01 0.625E+00 0.361E+03   -.668E+01 -.649E+00 -.361E+03   0.376E-01 0.467E-01 -.929E-01   0.182E-03 0.683E-03 -.128E-03
   0.438E+02 -.988E+00 -.168E+04   -.441E+02 0.100E+01 0.168E+04   0.314E+00 -.148E-01 -.144E+01   -.198E-03 0.648E-04 0.439E-03
   0.728E+01 0.596E+01 -.211E+04   -.735E+01 -.596E+01 0.211E+04   0.749E-01 -.691E-02 0.933E+00   -.121E-04 0.173E-03 0.376E-05
   0.880E+01 0.898E+00 0.100E+04   -.886E+01 -.928E+00 -.100E+04   -.409E-01 -.692E-01 0.628E-01   0.163E-03 0.968E-03 -.275E-03
   0.166E+02 0.488E+01 -.928E+03   -.165E+02 -.485E+01 0.928E+03   -.955E-01 -.278E-01 0.238E-01   -.112E-04 0.124E-03 -.698E-04
   0.205E+02 0.499E+00 0.213E+04   -.205E+02 -.508E+00 -.212E+04   0.516E-01 0.543E-01 -.103E+01   -.448E-04 0.199E-03 0.330E-03
   -.250E+02 0.794E-01 0.170E+04   0.252E+02 -.101E+00 -.170E+04   0.307E-01 -.754E-02 0.848E+00   0.390E-04 0.498E-03 -.346E-03
   -.883E+01 0.101E+01 -.311E+03   0.899E+01 -.100E+01 0.311E+03   -.160E+00 -.510E-02 0.260E+00   0.341E-03 0.108E-02 -.338E-03
   -.479E+01 0.727E+01 0.368E+03   0.474E+01 -.729E+01 -.367E+03   0.101E-02 -.943E-02 -.167E+00   -.622E-04 0.800E-03 -.627E-03
   -.870E+01 -.988E+01 -.168E+04   0.853E+01 0.996E+01 0.168E+04   0.165E+00 -.830E-01 -.141E+01   -.299E-03 0.803E-03 0.400E-03
   -.593E+01 0.333E+02 -.206E+04   0.606E+01 -.346E+02 0.206E+04   -.124E+00 0.120E+01 0.933E+00   0.164E-03 0.134E-03 0.296E-03
   0.104E+02 -.101E+00 0.101E+04   -.104E+02 0.104E+00 -.101E+04   -.406E-01 -.578E-01 0.412E-01   0.458E-03 0.718E-03 -.519E-03
   -.216E+01 0.878E+00 -.887E+03   0.229E+01 -.877E+00 0.886E+03   -.132E+00 -.185E-02 0.219E+00   0.766E-04 0.724E-03 -.152E-03
   0.196E+02 0.712E+00 0.212E+04   -.196E+02 -.711E+00 -.212E+04   0.562E-01 0.146E-01 -.103E+01   0.249E-03 0.145E-04 0.669E-04
   -.250E+02 0.457E+00 0.169E+04   0.251E+02 -.496E+00 -.170E+04   -.671E-02 0.158E-01 0.709E+00   0.182E-03 0.677E-03 -.131E-03
   0.339E+01 -.138E+00 -.328E+03   -.323E+01 0.125E+00 0.327E+03   -.161E+00 0.109E-01 0.221E+00   0.231E-03 0.839E-03 -.463E-03
   -.406E+01 0.185E+01 0.359E+03   0.402E+01 -.187E+01 -.358E+03   -.161E-01 0.573E-01 -.144E+00   0.565E-03 0.778E-03 -.656E-03
   0.106E+02 -.180E+01 -.171E+04   -.108E+02 0.178E+01 0.171E+04   0.241E+00 0.132E-01 -.154E+01   0.751E-03 -.469E-04 0.819E-04
   -.425E+02 -.273E+00 -.212E+04   0.425E+02 0.267E+00 0.212E+04   -.205E-01 0.516E-02 0.841E+00   0.162E-03 0.139E-02 -.346E-05
   0.184E+01 0.177E+01 0.100E+04   -.193E+01 -.179E+01 -.101E+04   -.510E-01 -.761E-01 0.902E-01   0.202E-03 0.101E-02 -.748E-03
   -.131E+02 0.201E+01 -.934E+03   0.132E+02 -.203E+01 0.934E+03   -.100E+00 0.233E-01 0.316E-01   0.533E-03 0.139E-02 -.384E-03
   0.132E+02 0.104E+00 0.212E+04   -.132E+02 -.115E+00 -.212E+04   0.513E-01 0.519E-01 -.953E+00   -.130E-03 0.962E-04 0.851E-04
   -.188E+02 0.178E+00 0.169E+04   0.189E+02 -.186E+00 -.170E+04   0.290E-01 0.165E-01 0.717E+00   -.163E-03 -.618E-03 0.212E-04
   0.895E+01 -.160E+01 -.296E+03   -.863E+01 0.158E+01 0.296E+03   -.322E+00 0.256E-01 0.264E+00   0.583E-04 -.229E-03 -.210E-03
   0.526E+01 -.855E+00 0.363E+03   -.534E+01 0.840E+00 -.363E+03   0.916E-01 0.111E+00 -.159E+00   -.907E-04 0.277E-03 -.448E-03
   0.623E+02 0.214E+02 -.165E+04   -.628E+02 -.214E+02 0.165E+04   0.456E+00 -.296E-01 -.106E+01   0.154E-03 -.266E-04 -.629E-04
   0.156E+02 -.334E+00 -.211E+04   -.156E+02 0.264E+00 0.211E+04   -.970E-02 0.698E-01 0.105E+01   -.530E-03 0.539E-03 -.904E-04
   0.868E+01 0.424E+00 0.100E+04   -.875E+01 -.442E+00 -.100E+04   -.361E-01 -.858E-01 0.959E-01   -.307E-03 -.748E-04 0.374E-04
   0.160E+02 0.112E+00 -.927E+03   -.160E+02 -.102E+00 0.927E+03   0.842E-02 -.114E-01 0.376E-01   -.397E-03 0.308E-03 -.250E-03
   0.207E+02 -.119E-01 0.212E+04   -.207E+02 0.352E-01 -.212E+04   0.119E+00 0.108E-01 -.994E+00   -.203E-03 -.904E-03 0.358E-03
   -.252E+02 -.736E+00 0.169E+04   0.253E+02 0.625E+00 -.169E+04   0.298E-01 0.372E-01 0.731E+00   -.164E-03 -.529E-03 -.575E-04
   -.681E+01 -.673E+00 -.309E+03   0.685E+01 0.703E+00 0.309E+03   -.448E-01 -.316E-01 0.248E+00   0.476E-03 -.215E-03 0.212E-03
   -.437E+01 -.818E+01 0.367E+03   0.434E+01 0.822E+01 -.367E+03   -.102E-02 0.133E+00 -.239E+00   0.761E-04 0.256E-03 -.491E-03
   -.110E+02 0.968E+01 -.167E+04   0.108E+02 -.975E+01 0.167E+04   0.156E+00 0.680E-01 -.140E+01   0.558E-03 0.745E-03 0.479E-04
   0.197E+02 0.350E+02 -.185E+04   -.198E+02 -.357E+02 0.185E+04   0.808E-01 0.718E+00 -.468E+00   0.279E-03 -.202E-03 -.668E-04
   0.853E+01 -.100E+01 0.101E+04   -.858E+01 0.100E+01 -.101E+04   -.722E-01 -.564E-01 0.891E-01   0.842E-04 -.272E-03 -.349E-03
   -.111E+02 0.105E+02 -.910E+03   0.111E+02 -.992E+01 0.910E+03   -.131E-01 -.619E+00 -.996E-01   0.325E-03 0.333E-04 -.168E-03
   0.195E+02 0.667E+00 0.212E+04   -.195E+02 -.629E+00 -.212E+04   0.803E-01 -.225E-01 -.112E+01   -.119E-04 -.544E-03 0.913E-05
   -.249E+02 -.254E+00 0.169E+04   0.251E+02 0.257E+00 -.170E+04   -.101E+00 0.820E-02 0.673E+00   -.267E-03 -.588E-03 0.468E-03
   0.484E+01 -.536E+00 -.325E+03   -.469E+01 0.554E+00 0.324E+03   -.154E+00 -.169E-01 0.172E+00   -.691E-03 0.791E-04 0.124E-03
   -.755E+01 -.551E-01 0.360E+03   0.754E+01 0.579E-01 -.360E+03   0.197E-01 0.522E-01 -.180E+00   0.402E-03 0.885E-03 -.267E-03
   0.126E+02 0.473E+00 -.171E+04   -.129E+02 -.423E+00 0.171E+04   0.231E+00 -.521E-01 -.152E+01   -.127E-04 0.119E-02 -.337E-03
   -.526E+02 0.776E+01 -.211E+04   0.526E+02 -.779E+01 0.211E+04   0.939E-02 0.258E-01 0.862E+00   0.363E-03 0.226E-04 -.488E-03
   0.191E+01 -.164E+01 0.101E+04   -.201E+01 0.166E+01 -.101E+04   -.165E-01 -.794E-01 0.115E+00   0.102E-03 -.615E-04 -.176E-03
   -.132E+02 0.908E+00 -.932E+03   0.133E+02 -.886E+00 0.932E+03   -.126E+00 -.239E-01 0.290E-01   0.468E-03 0.937E-03 0.352E-04
   0.130E+02 0.277E+00 0.212E+04   -.130E+02 -.238E+00 -.212E+04   0.607E-01 -.130E-01 -.994E+00   -.316E-03 -.542E-03 0.182E-03
   -.187E+02 -.525E+00 0.169E+04   0.189E+02 0.482E+00 -.169E+04   -.610E-02 0.460E-01 0.717E+00   0.118E-03 -.643E-03 -.926E-04
   0.107E+02 -.216E+00 -.295E+03   -.104E+02 0.220E+00 0.295E+03   -.295E+00 -.381E-02 0.303E+00   -.167E-03 -.413E-03 0.171E-03
   0.444E+01 -.114E+01 0.363E+03   -.447E+01 0.116E+01 -.363E+03   0.596E-01 0.247E-01 -.185E+00   -.511E-03 -.618E-03 0.962E-04
   0.763E+02 0.957E+00 -.165E+04   -.770E+02 -.940E+00 0.165E+04   0.689E+00 -.231E-01 -.731E+00   -.284E-03 0.995E-04 0.454E-04
   0.592E+01 -.873E+01 -.211E+04   -.606E+01 0.857E+01 0.211E+04   0.137E+00 0.161E+00 0.920E+00   -.425E-03 -.221E-03 0.206E-03
   0.865E+01 -.146E+01 0.100E+04   -.873E+01 0.147E+01 -.100E+04   -.176E-01 -.733E-01 0.116E+00   -.657E-03 -.104E-02 0.643E-03
   0.164E+02 0.186E-01 -.927E+03   -.164E+02 -.241E-01 0.927E+03   0.118E-01 0.509E-02 0.460E-01   -.743E-03 -.293E-03 0.436E-03
   0.203E+02 -.522E+00 0.212E+04   -.204E+02 0.517E+00 -.212E+04   0.768E-01 -.210E-01 -.102E+01   -.561E-04 -.196E-03 -.167E-03
   -.254E+02 -.145E+00 0.169E+04   0.256E+02 0.132E+00 -.169E+04   -.437E-02 0.328E-01 0.708E+00   -.136E-03 -.514E-03 -.364E-03
   -.564E+01 -.106E+01 -.311E+03   0.555E+01 0.107E+01 0.311E+03   0.893E-01 -.268E-02 0.180E+00   -.957E-04 -.120E-02 0.125E-03
   -.203E+01 -.814E+01 0.357E+03   0.197E+01 0.818E+01 -.357E+03   -.723E-01 0.140E+00 -.129E-01   -.617E-04 -.661E-03 -.271E-04
   -.269E+02 0.495E+01 -.164E+04   0.272E+02 -.495E+01 0.164E+04   -.293E+00 0.213E-02 -.844E+00   0.563E-03 -.823E-03 0.577E-04
   0.149E+02 -.389E+02 -.185E+04   -.151E+02 0.397E+02 0.185E+04   0.148E+00 -.739E+00 -.445E+00   -.291E-03 0.615E-05 0.832E-03
   0.675E+01 -.338E+00 0.101E+04   -.677E+01 0.319E+00 -.101E+04   -.101E+00 -.655E-01 0.588E-01   -.230E-04 -.683E-03 -.102E-03
   -.161E+02 0.280E+01 -.954E+03   0.162E+02 -.275E+01 0.954E+03   -.505E-01 -.454E-01 -.171E+00   -.124E-03 -.627E-03 -.760E-04
   0.195E+02 -.696E+00 0.212E+04   -.195E+02 0.738E+00 -.212E+04   0.671E-01 0.663E-02 -.107E+01   0.216E-03 -.613E-04 -.533E-03
   -.247E+02 -.564E+00 0.169E+04   0.248E+02 0.548E+00 -.169E+04   -.798E-01 0.705E-02 0.706E+00   -.574E-03 -.639E-03 0.226E-03
   0.346E+01 -.356E+00 -.329E+03   -.336E+01 0.393E+00 0.329E+03   -.909E-01 -.359E-01 0.189E+00   -.636E-03 -.897E-03 0.734E-03
   -.506E+01 -.255E+01 0.359E+03   0.503E+01 0.258E+01 -.359E+03   -.199E-01 0.691E-02 -.168E+00   0.459E-05 -.764E-03 0.628E-03
   0.102E+02 0.855E+00 -.171E+04   -.104E+02 -.772E+00 0.171E+04   0.249E+00 -.832E-01 -.154E+01   -.569E-03 -.937E-04 -.137E-03
   -.611E+02 -.164E+01 -.210E+04   0.610E+02 0.159E+01 0.210E+04   0.597E-01 0.508E-01 0.968E+00   0.277E-03 -.149E-02 0.147E-03
   0.203E+01 -.275E+01 0.100E+04   -.210E+01 0.279E+01 -.100E+04   -.504E-01 -.948E-01 0.106E+00   -.143E-03 -.855E-03 0.712E-05
   -.164E+02 0.610E-02 -.927E+03   0.164E+02 0.217E-01 0.927E+03   -.474E-01 -.262E-01 0.495E-01   0.253E-03 -.138E-02 0.528E-03
   0.126E+02 -.962E-01 0.212E+04   -.126E+02 0.126E+00 -.212E+04   0.519E-01 -.369E-02 -.105E+01   -.245E-03 -.152E-03 -.296E-03
   -.184E+02 -.946E-01 0.169E+04   0.185E+02 0.623E-01 -.170E+04   0.141E-01 0.165E-01 0.703E+00   0.617E-03 0.646E-03 -.243E-03
   0.131E+02 -.361E+00 -.306E+03   -.129E+02 0.387E+00 0.306E+03   -.207E+00 -.268E-01 0.308E+00   0.544E-04 0.284E-03 -.393E-04
   0.513E+01 -.321E+00 0.361E+03   -.520E+01 0.343E+00 -.361E+03   0.482E-01 0.126E-01 -.922E-01   -.159E-03 -.340E-03 0.367E-03
   0.617E+02 -.210E+02 -.164E+04   -.622E+02 0.211E+02 0.164E+04   0.484E+00 -.358E-01 -.105E+01   -.304E-03 -.125E-03 0.632E-03
   -.810E+00 0.501E+00 -.212E+04   0.730E+00 -.531E+00 0.212E+04   0.808E-01 0.308E-01 0.773E+00   0.982E-04 -.500E-03 0.332E-03
   0.888E+01 -.491E+00 0.100E+04   -.891E+01 0.489E+00 -.100E+04   -.567E-01 -.563E-01 0.108E+00   -.189E-03 0.144E-03 0.309E-03
   0.164E+02 -.110E+01 -.929E+03   -.163E+02 0.108E+01 0.929E+03   -.630E-01 0.199E-01 0.359E-01   -.372E-03 -.136E-03 0.640E-03
   0.201E+02 0.851E-01 0.213E+04   -.202E+02 -.458E-01 -.212E+04   0.103E+00 0.175E-02 -.102E+01   0.127E-03 0.902E-03 -.232E-03
   -.252E+02 0.754E+00 0.169E+04   0.253E+02 -.673E+00 -.169E+04   -.786E-02 -.598E-02 0.729E+00   -.195E-04 0.547E-03 -.623E-03
   -.712E+01 0.592E+00 -.309E+03   0.718E+01 -.619E+00 0.309E+03   -.695E-01 0.262E-01 0.237E+00   -.188E-03 0.343E-03 -.401E-03
   -.274E+01 0.694E+01 0.357E+03   0.272E+01 -.697E+01 -.357E+03   -.100E+00 -.624E-01 0.359E-01   -.297E-03 -.391E-03 -.154E-03
   -.259E+02 -.491E+01 -.164E+04   0.262E+02 0.498E+01 0.164E+04   -.319E+00 -.699E-01 -.807E+00   -.471E-03 -.692E-03 0.470E-03
   -.631E+01 -.310E+02 -.206E+04   0.643E+01 0.321E+02 0.206E+04   -.114E+00 -.111E+01 0.926E+00   -.256E-03 -.666E-04 0.852E-03
   0.906E+01 0.854E+00 0.101E+04   -.908E+01 -.892E+00 -.101E+04   -.734E-01 -.848E-01 0.552E-01   0.283E-03 0.238E-03 -.254E-03
   -.123E+02 -.886E+01 -.909E+03   0.124E+02 0.828E+01 0.909E+03   -.259E-01 0.569E+00 -.817E-01   -.497E-03 -.855E-04 0.238E-03
   0.196E+02 -.578E+00 0.212E+04   -.196E+02 0.600E+00 -.212E+04   0.354E-01 0.139E-01 -.966E+00   0.467E-03 0.591E-03 -.461E-03
   -.247E+02 0.286E+00 0.169E+04   0.249E+02 -.327E+00 -.169E+04   -.210E-01 0.476E-01 0.696E+00   -.264E-04 0.551E-03 -.393E-03
   0.373E+01 0.156E+01 -.331E+03   -.361E+01 -.159E+01 0.331E+03   -.123E+00 0.292E-01 0.147E+00   0.322E-03 -.284E-04 0.175E-03
   -.130E+01 -.133E+01 0.358E+03   0.125E+01 0.135E+01 -.357E+03   -.717E-01 0.712E-01 -.944E-01   0.691E-04 -.899E-03 0.256E-03
   0.963E+01 0.130E+01 -.172E+04   -.986E+01 -.128E+01 0.172E+04   0.235E+00 -.182E-01 -.151E+01   0.210E-03 -.106E-02 0.269E-03
   -.524E+02 -.750E+01 -.211E+04   0.523E+02 0.743E+01 0.211E+04   0.519E-01 0.696E-01 0.950E+00   0.105E-03 0.829E-04 0.686E-03
   0.207E+01 0.211E+01 0.100E+04   -.213E+01 -.215E+01 -.100E+04   -.178E-01 -.715E-01 0.148E+00   -.676E-04 -.953E-04 -.560E-03
   -.167E+02 0.867E+00 -.928E+03   0.168E+02 -.856E+00 0.928E+03   -.911E-01 -.108E-01 0.461E-01   0.506E-03 -.955E-03 0.551E-04
   0.128E+02 -.222E+00 0.212E+04   -.129E+02 0.225E+00 -.212E+04   0.856E-01 0.547E-01 -.988E+00   0.214E-04 0.598E-03 -.405E-03
   -.270E+02 0.460E+02 -.123E+04   0.310E+02 -.432E+02 0.126E+04   -.399E+01 -.278E+01 -.301E+02   0.397E-04 0.829E-04 0.576E-04
   -.216E+02 -.471E+02 -.123E+04   0.249E+02 0.443E+02 0.126E+04   -.335E+01 0.276E+01 -.300E+02   -.131E-03 0.112E-03 0.353E-03
 -----------------------------------------------------------------------------------------------
   0.671E+01 -.580E-01 0.677E+02   0.600E-12 -.358E-11 0.523E-11   -.669E+01 0.521E-01 -.677E+02   -.436E-04 0.154E-03 -.601E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.79563      0.85618      1.19698         0.121516      0.000733     -0.687698
      4.47844      0.86375      4.78817         0.000365     -0.000062      0.000232
      2.37243     -0.54740      3.59093        -0.076002      0.023696      0.069223
      3.91022     -0.54961      7.26487        -0.001106      0.000010     -0.000135
      1.40451      2.26180      8.20801        -0.000132      0.000382      0.000849
      0.25646      0.85618      2.39395        -0.100612     -0.097975     -0.219647
      1.92756      0.87579      5.92731         0.001108     -0.000613      0.000668
      0.67965      2.25976      0.00000        -0.004535      0.045423      0.822996
      7.45078     -0.54740      1.19698         0.186958     -0.028479     -0.828146
      9.13822     -0.54115      4.78567        -0.001379     -0.000312      0.000272
      7.02758     -1.95098      3.59093        -0.044181     -0.029922     -0.003019
      8.61937     -1.93027      7.27920        -0.003622      0.000934      0.001858
      6.05630      0.77116      8.20124         0.001664     -0.001947      0.002387
      4.91160     -0.54740      2.39395        -0.096310     -0.054225     -0.241277
      6.60559     -0.53145      5.88926        -0.000367     -0.000373      0.000029
      5.33480      0.85618      0.00000         0.037451      0.015938      0.838469
     12.10592     -1.95098      1.19698         0.114628     -0.022217     -0.688173
     13.77406     -1.95040      4.79434         0.000559     -0.001533      0.001137
     11.68273     -3.35456      3.59093        -0.048513      0.042396      0.048350
     13.24117     -3.34856      7.29255        -0.000663     -0.000569     -0.000268
     10.72722     -0.53402      8.23256        -0.000444      0.000416     -0.000055
      9.56675     -1.95098      2.39395        -0.146621     -0.097751     -0.223999
     11.24126     -1.93535      5.94161         0.001154      0.000777      0.000213
      9.98995     -0.54740      0.00000         0.011496      0.041549      0.858283
      2.79563      3.66334      1.19698         0.139161      0.007927     -0.680139
      4.48553      3.67474      4.78755        -0.001355      0.000013     -0.000807
      2.37243      2.25976      3.59093         0.015057      0.096428     -0.014488
      3.95500      2.27454      7.23094         0.000932      0.003712      0.000586
      1.42201      5.06926      8.21544         0.000096      0.000834      0.000484
      0.25646      3.66334      2.39395        -0.107779     -0.103801     -0.200965
      1.92707      3.68134      5.93407        -0.000622     -0.000478     -0.001305
      0.67965      5.06692      0.00000         0.032317      0.033278      0.860723
      7.45078      2.25976      1.19698         0.148720     -0.074216     -0.737344
      9.11395      2.26617      4.78824        -0.000296     -0.001912     -0.000134
      7.02758      0.85618      3.59093        -0.031939      0.170239     -0.060672
      8.60946      0.85629      7.26080         0.000812     -0.000178      0.000608
      6.05244      3.50825      8.40966        -0.001902     -0.027751     -0.026423
      4.91160      2.25976      2.39395        -0.122786     -0.056634     -0.189280
      6.56259      2.31086      5.98820        -0.000390      0.006255      0.000974
      5.33480      3.66334      0.00000         0.029486      0.014888      0.876940
     12.10592      0.85618      1.19698         0.071599      0.010644     -0.737768
     13.78095      0.86368      4.78941         0.000202      0.001462      0.001719
     11.68273     -0.54740      3.59093         0.005669      0.055994      0.002668
     13.25463     -0.53330      7.27625         0.000238     -0.001154      0.000357
     10.70891      2.26235      8.23105         0.000642      0.000663      0.000160
      9.56675      0.85618      2.39395        -0.122725     -0.057829     -0.203444
     11.24206      0.87524      5.93639        -0.000740     -0.001260     -0.000679
      9.98995      2.25976      0.00000         0.052421      0.025915      0.846636
      2.79563      6.47050      1.19698         0.117132      0.002558     -0.685541
      4.48801      6.46612      4.78809        -0.000622     -0.000231      0.000970
      2.37243      5.06692      3.59093         0.020699      0.050904      0.005865
      4.00813      5.07267      7.27188        -0.000028     -0.005689     -0.001216
      1.40064      7.86932      8.20718         0.001018     -0.000798      0.000759
      0.25646      6.47050      2.39395        -0.099480     -0.070403     -0.207774
      1.92537      6.47612      5.93542         0.000579     -0.000700     -0.001044
      0.67965      7.87408      0.00000         0.007694     -0.026143      0.858864
      7.45078      5.06692      1.19698         0.125004      0.019348     -0.692574
      9.08640      5.07038      4.80218         0.000016      0.000664     -0.000193
      7.02758      3.66334      3.59093        -0.123524      0.177723      0.299536
      8.60210      3.66258      7.26325         0.000704      0.000282     -0.002997
      6.04666      6.61136      8.39578         0.012195     -0.008845      0.113153
      4.91160      5.06692      2.39395        -0.120723     -0.085160     -0.220639
      6.53327      5.08995      6.10286        -0.002594     -0.004759      0.001693
      5.33480      6.47050      0.00000         0.022814      0.048307      0.871506
     12.10592      3.66334      1.19698         0.091110     -0.009560     -0.728862
     13.77139      3.67499      4.79574         0.000727      0.000240     -0.001462
     11.68273      2.25976      3.59093        -0.054576      0.041934      0.015371
     13.24134      2.27119      7.28155         0.000790     -0.000143      0.000018
     10.69001      5.06954      8.23289         0.000366      0.000067      0.001703
      9.56675      3.66334      2.39395        -0.124554     -0.057213     -0.153927
     11.22707      3.68239      5.93783         0.000331      0.000252     -0.000103
      9.98995      5.06692      0.00000         0.046061      0.026056      0.830479
      2.79563      9.27766      1.19698         0.139859     -0.015066     -0.660798
      4.47850      9.28807      4.78598         0.000874     -0.000585     -0.000515
      2.37243      7.87408      3.59093        -0.017858      0.034651      0.083198
      3.95250      7.87257      7.22325         0.011536     -0.002802      0.004784
      1.38425     10.68552      8.20907         0.000837     -0.000370      0.000605
      0.25646      9.27766      2.39395        -0.080750     -0.058882     -0.206534
      1.91601      9.28701      5.93357         0.000788     -0.000284     -0.000261
      0.67965     10.68124      0.00000         0.041541      0.042018      0.853124
      7.45078      7.87408      1.19698         0.137857      0.075838     -0.768072
      9.11444      7.88229      4.78931        -0.001542     -0.000225      0.000571
      7.02758      6.47050      3.59093        -0.118238     -0.090800      0.337969
      8.60792      6.50450      7.25526         0.000471      0.005255     -0.005217
      6.06449      9.36448      8.20110        -0.000279     -0.016462     -0.000053
      4.91160      7.87408      2.39395        -0.092968     -0.122884     -0.231400
      6.56025      7.86547      5.98479         0.002678     -0.004746      0.008182
      5.33480      9.27766      0.00000         0.041625      0.037238      0.845820
     12.10592      6.47050      1.19698         0.109100      0.007479     -0.720526
     13.77086      6.47815      4.79861        -0.000221     -0.000715     -0.000703
     11.68273      5.06692      3.59093        -0.119773      0.088604      0.047789
     13.23198      5.07693      7.30480         0.001257     -0.000203      0.000375
     10.71653      7.88726      8.24037         0.001535     -0.000325      0.000336
      9.56675      6.47050      2.39395        -0.072391     -0.113687     -0.112152
     11.22471      6.48352      5.94211         0.001732     -0.000134      0.000108
      9.98995      7.87408      0.00000         0.029041      0.058416      0.828270
      6.28758      3.65001     10.18123         0.003898      0.079116     -0.001022
      6.24806      6.46874     10.17454        -0.000977     -0.038451     -0.098420
 -----------------------------------------------------------------------------------
    total drift:                                0.017232     -0.005800      0.010686
  FORCES: max atom, RMS     0.105669    0.013341
  Number: max atom                98
  FORCE total and by dimension    0.132066    0.098420


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -555.20244174 eV

  energy  without entropy=     -555.13163940  energy(sigma->0) =     -555.17884096
 
 d Force = 0.5128435E-02[ 0.385E-02, 0.641E-02]  d Energy = 0.5061195E-02 0.672E-04
 d Force =-0.4589713E+01[-0.443E+01,-0.475E+01]  d Ewald  =-0.4582424E+01-0.729E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.2640: real time    0.2760


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:   5/  6
  Displacement:        2/  2
  Total:              10/ 12
  Warning from LATTYP: Monoclinic adjustement (A1->A3, A2->A1, A3->A2)!
  Warning from LATTYP: Got some problem with cell dimensions!
  Tried to take original basis but could not verify dimensions!
  LATTYP: Found a simple monoclinic cell.
 ALAT       =    15.6296026899
 B/A-ratio  =     1.1758992359
 C/A-ratio  =     1.7960530202
 COS(beta)  =    -0.9339475705
  
  Lattice vectors:
  
 A1 = ( -13.9654422400,  -7.0178987800,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000, -18.3788378600)
 A3 = (  27.9308844800,   2.8071595100,   0.0000000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


Analysis of constrained symmetry for selective dynamics:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The constrained configuration has the point symmetry C_1 .
 
 KPOINTS: mesh auto                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      2 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.000000  0.500000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.013426  0.044529  0.000000      1.000000
 
    WAVPRE:  cpu time    0.0650: real time    0.0656
 FEWALD executed in parallel
    FEWALD:  cpu time    0.0050: real time    0.0042
    ORTHCH:  cpu time    4.5643: real time    4.5644
     LOOP+:  cpu time  584.8181: real time  585.2970


----------------------------------------- Iteration   12(   1)  ---------------------------------------


    POTLOK:  cpu time    0.2440: real time    0.2445
    SETDIJ:  cpu time    0.0270: real time    0.0270
     EDDAV:  cpu time   34.4728: real time   34.4753
       DOS:  cpu time    0.0010: real time    0.0009
    CHARGE:  cpu time    1.4768: real time    1.4775
    MIXING:  cpu time    0.0080: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time   36.2305: real time   36.2366

 eigenvalue-minimisations  :  2400
 total energy-change (2. order) : 0.6005300E-01  (-0.2679778E+01)
 number of electron     971.9999917 magnetization 
 augmentation part      302.0257841 magnetization 

  free energy =  -0.555142388004E+03  energy without entropy=  -0.555073095800E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(   2)  ---------------------------------------


    POTLOK:  cpu time    0.2050: real time    0.2050
    SETDIJ:  cpu time    0.0210: real time    0.0214
    EDDIAG:  cpu time    5.9941: real time    5.9944
  RMM-DIIS:  cpu time   12.8470: real time   12.8480
    ORTHCH:  cpu time    2.5056: real time    2.5057
       DOS:  cpu time    0.0010: real time    0.0014
    CHARGE:  cpu time    1.5638: real time    1.5634
    MIXING:  cpu time    0.0120: real time    0.0119
    --------------------------------------------
      LOOP:  cpu time   23.1505: real time   23.1548

 eigenvalue-minimisations  :  2413
 total energy-change (2. order) :-0.4984733E+00  (-0.4750433E-01)
 number of electron     971.9999922 magnetization 
 augmentation part      302.2795798 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1129
  0.1129

  free energy =  -0.555640861273E+03  energy without entropy=  -0.555550632331E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(   3)  ---------------------------------------


    POTLOK:  cpu time    0.2440: real time    0.2437
    SETDIJ:  cpu time    0.0250: real time    0.0249
    EDDIAG:  cpu time    6.8770: real time    6.8771
  RMM-DIIS:  cpu time   15.6156: real time   15.6168
    ORTHCH:  cpu time    2.7886: real time    2.7894
       DOS:  cpu time    0.0020: real time    0.0016
    CHARGE:  cpu time    1.5668: real time    1.5668
    MIXING:  cpu time    0.0120: real time    0.0119
    --------------------------------------------
      LOOP:  cpu time   27.1319: real time   27.1450

 eigenvalue-minimisations  :  2436
 total energy-change (2. order) : 0.4192403E+00  (-0.8835725E-02)
 number of electron     971.9999919 magnetization 
 augmentation part      302.0726973 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1227
  0.1227  0.1227

  free energy =  -0.555221620965E+03  energy without entropy=  -0.555167274508E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(   4)  ---------------------------------------


    POTLOK:  cpu time    0.2360: real time    0.2375
    SETDIJ:  cpu time    0.0260: real time    0.0257
    EDDIAG:  cpu time    6.8570: real time    6.8570
  RMM-DIIS:  cpu time   13.3830: real time   13.3841
    ORTHCH:  cpu time    2.5246: real time    2.5257
       DOS:  cpu time    0.0020: real time    0.0012
    CHARGE:  cpu time    1.3428: real time    1.3433
    MIXING:  cpu time    0.0080: real time    0.0078
    --------------------------------------------
      LOOP:  cpu time   24.3803: real time   24.3977

 eigenvalue-minimisations  :  2530
 total energy-change (2. order) : 0.5214275E-01  (-0.2189910E-02)
 number of electron     971.9999918 magnetization 
 augmentation part      302.0617993 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2689
  0.5886  0.1516  0.0666

  free energy =  -0.555169478216E+03  energy without entropy=  -0.555096112073E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(   5)  ---------------------------------------


    POTLOK:  cpu time    0.1910: real time    0.1913
    SETDIJ:  cpu time    0.0250: real time    0.0249
    EDDIAG:  cpu time    6.2880: real time    6.2882
  RMM-DIIS:  cpu time   13.0490: real time   13.0502
    ORTHCH:  cpu time    2.4546: real time    2.4550
       DOS:  cpu time    0.0010: real time    0.0009
    CHARGE:  cpu time    1.2688: real time    1.2690
    MIXING:  cpu time    0.0150: real time    0.0146
    --------------------------------------------
      LOOP:  cpu time   23.2925: real time   23.3084

 eigenvalue-minimisations  :  2422
 total energy-change (2. order) :-0.6860630E-02  (-0.1187106E-02)
 number of electron     971.9999917 magnetization 
 augmentation part      302.0747730 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2764
  0.7667  0.1595  0.0657  0.1139

  free energy =  -0.555176338845E+03  energy without entropy=  -0.555105030142E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(   6)  ---------------------------------------


    POTLOK:  cpu time    0.2390: real time    0.2383
    SETDIJ:  cpu time    0.0260: real time    0.0261
    EDDIAG:  cpu time    6.9010: real time    6.9018
  RMM-DIIS:  cpu time   15.6906: real time   15.6918
    ORTHCH:  cpu time    2.7736: real time    2.7739
       DOS:  cpu time    0.0020: real time    0.0016
    CHARGE:  cpu time    1.5668: real time    1.5669
    MIXING:  cpu time    0.0110: real time    0.0116
    --------------------------------------------
      LOOP:  cpu time   27.2099: real time   27.2258

 eigenvalue-minimisations  :  2449
 total energy-change (2. order) : 0.1078630E-01  (-0.4282011E-03)
 number of electron     971.9999918 magnetization 
 augmentation part      302.0767529 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3394
  1.0702  0.3210  0.1472  0.0653  0.0930

  free energy =  -0.555165552542E+03  energy without entropy=  -0.555092518138E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(   7)  ---------------------------------------


    POTLOK:  cpu time    0.2330: real time    0.2347
    SETDIJ:  cpu time    0.0280: real time    0.0280
    EDDIAG:  cpu time    6.8300: real time    6.8307
  RMM-DIIS:  cpu time   12.5361: real time   12.5370
    ORTHCH:  cpu time    2.4986: real time    2.4982
       DOS:  cpu time    0.0010: real time    0.0017
    CHARGE:  cpu time    1.4528: real time    1.4524
    MIXING:  cpu time    0.0070: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time   23.5874: real time   23.6021

 eigenvalue-minimisations  :  2431
 total energy-change (2. order) : 0.1177071E-02  (-0.2316464E-03)
 number of electron     971.9999918 magnetization 
 augmentation part      302.0478908 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3807
  1.3796  0.4187  0.1833  0.1461  0.0652  0.0912

  free energy =  -0.555164375471E+03  energy without entropy=  -0.555095500829E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(   8)  ---------------------------------------


    POTLOK:  cpu time    0.1880: real time    0.1883
    SETDIJ:  cpu time    0.0250: real time    0.0247
    EDDIAG:  cpu time    6.1471: real time    6.1484
  RMM-DIIS:  cpu time   13.0300: real time   13.0306
    ORTHCH:  cpu time    2.4736: real time    2.4736
       DOS:  cpu time    0.0010: real time    0.0015
    CHARGE:  cpu time    1.3478: real time    1.3475
    MIXING:  cpu time    0.0100: real time    0.0105
    --------------------------------------------
      LOOP:  cpu time   23.2245: real time   23.2401

 eigenvalue-minimisations  :  2441
 total energy-change (2. order) : 0.1363744E-02  (-0.1373351E-03)
 number of electron     971.9999918 magnetization 
 augmentation part      302.0676926 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4224
  1.6344  0.5170  0.3502  0.1590  0.1405  0.0652  0.0906

  free energy =  -0.555163011727E+03  energy without entropy=  -0.555091567075E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(   9)  ---------------------------------------


    POTLOK:  cpu time    0.1950: real time    0.1945
    SETDIJ:  cpu time    0.0220: real time    0.0227
    EDDIAG:  cpu time    6.8770: real time    6.8771
  RMM-DIIS:  cpu time   15.8516: real time   15.8535
    ORTHCH:  cpu time    2.7866: real time    2.7869
       DOS:  cpu time    0.0020: real time    0.0016
    CHARGE:  cpu time    1.5688: real time    1.5693
    MIXING:  cpu time    0.0140: real time    0.0144
    --------------------------------------------
      LOOP:  cpu time   27.3188: real time   27.3329

 eigenvalue-minimisations  :  2477
 total energy-change (2. order) :-0.2273827E-03  (-0.8680640E-04)
 number of electron     971.9999918 magnetization 
 augmentation part      302.0540827 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4889
  2.0145  0.8664  0.4180  0.1844  0.0652  0.0905  0.1458  0.1264

  free energy =  -0.555163239110E+03  energy without entropy=  -0.555092504903E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(  10)  ---------------------------------------


    POTLOK:  cpu time    0.2340: real time    0.2340
    SETDIJ:  cpu time    0.0260: real time    0.0257
    EDDIAG:  cpu time    6.8450: real time    6.8452
  RMM-DIIS:  cpu time   12.3661: real time   12.3675
    ORTHCH:  cpu time    2.5566: real time    2.5571
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    1.5358: real time    1.5353
    MIXING:  cpu time    0.0140: real time    0.0145
    --------------------------------------------
      LOOP:  cpu time   23.5784: real time   23.5940

 eigenvalue-minimisations  :  2420
 total energy-change (2. order) : 0.2963347E-03  (-0.4856914E-04)
 number of electron     971.9999918 magnetization 
 augmentation part      302.0591612 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4778
  2.0974  0.9363  0.4288  0.2424  0.0652  0.1709  0.0904  0.1438  0.1246

  free energy =  -0.555162942775E+03  energy without entropy=  -0.555091461803E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(  11)  ---------------------------------------


    POTLOK:  cpu time    0.2310: real time    0.2308
    SETDIJ:  cpu time    0.0250: real time    0.0250
    EDDIAG:  cpu time    6.5700: real time    6.5890
  RMM-DIIS:  cpu time   14.3938: real time   14.3956
    ORTHCH:  cpu time    2.6136: real time    2.6135
       DOS:  cpu time    0.0020: real time    0.0014
    CHARGE:  cpu time    1.5358: real time    1.5362
    MIXING:  cpu time    0.0160: real time    0.0161
    --------------------------------------------
      LOOP:  cpu time   25.3881: real time   25.4240

 eigenvalue-minimisations  :  2422
 total energy-change (2. order) : 0.1502278E-03  (-0.1459536E-04)
 number of electron     971.9999918 magnetization 
 augmentation part      302.0616498 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4566
  2.1255  0.9637  0.4424  0.3207  0.1788  0.0652  0.1448  0.1300  0.0904  0.1046

  free energy =  -0.555162792547E+03  energy without entropy=  -0.555091759043E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(  12)  ---------------------------------------


    POTLOK:  cpu time    0.2280: real time    0.2287
    SETDIJ:  cpu time    0.0250: real time    0.0250
    EDDIAG:  cpu time    6.5760: real time    6.5771
  RMM-DIIS:  cpu time   14.7038: real time   14.7053
    ORTHCH:  cpu time    2.6296: real time    2.6297
       DOS:  cpu time    0.0020: real time    0.0016
    CHARGE:  cpu time    1.5308: real time    1.5315
    MIXING:  cpu time    0.0170: real time    0.0162
    --------------------------------------------
      LOOP:  cpu time   25.7131: real time   25.7281

 eigenvalue-minimisations  :  2409
 total energy-change (2. order) : 0.1386360E-03  (-0.7777792E-05)
 number of electron     971.9999918 magnetization 
 augmentation part      302.0603370 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4611
  2.1480  0.9953  0.5910  0.4132  0.2314  0.1745  0.0652  0.1448  0.1261  0.0904
  0.0918

  free energy =  -0.555162653911E+03  energy without entropy=  -0.555091394482E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(  13)  ---------------------------------------


    POTLOK:  cpu time    0.2280: real time    0.2281
    SETDIJ:  cpu time    0.0260: real time    0.0255
    EDDIAG:  cpu time    6.5830: real time    6.5840
  RMM-DIIS:  cpu time   14.8327: real time   14.8343
    ORTHCH:  cpu time    2.6206: real time    2.6205
       DOS:  cpu time    0.0020: real time    0.0014
    CHARGE:  cpu time    1.5318: real time    1.5323
    MIXING:  cpu time    0.0160: real time    0.0158
    --------------------------------------------
      LOOP:  cpu time   25.8401: real time   25.8555

 eigenvalue-minimisations  :  2405
 total energy-change (2. order) :-0.7410286E-05  (-0.3637723E-05)
 number of electron     971.9999918 magnetization 
 augmentation part      302.0596520 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5162
  2.2079  1.4561  0.9344  0.4290  0.3011  0.0652  0.1870  0.1638  0.1444  0.1246
  0.0905  0.0899

  free energy =  -0.555162661322E+03  energy without entropy=  -0.555091659283E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(  14)  ---------------------------------------


    POTLOK:  cpu time    0.2270: real time    0.2269
    SETDIJ:  cpu time    0.0260: real time    0.0257
    EDDIAG:  cpu time    6.5460: real time    6.5464
  RMM-DIIS:  cpu time   13.8599: real time   13.8613
    ORTHCH:  cpu time    2.6176: real time    2.6178
       DOS:  cpu time    0.0010: real time    0.0011
    CHARGE:  cpu time    1.3438: real time    1.3434
    MIXING:  cpu time    0.0150: real time    0.0156
    --------------------------------------------
      LOOP:  cpu time   24.6373: real time   24.6519

 eigenvalue-minimisations  :  2400
 total energy-change (2. order) :-0.5965802E-04  (-0.2398825E-05)
 number of electron     971.9999918 magnetization 
 augmentation part      302.0601483 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5321
  2.3006  1.7954  0.9494  0.4246  0.3504  0.2437  0.0652  0.1829  0.1562  0.1439
  0.1247  0.0904  0.0898

  free energy =  -0.555162720980E+03  energy without entropy=  -0.555091430762E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(  15)  ---------------------------------------


    POTLOK:  cpu time    0.1930: real time    0.1931
    SETDIJ:  cpu time    0.0440: real time    0.0444
    EDDIAG:  cpu time    5.6951: real time    5.6954
  RMM-DIIS:  cpu time   13.2170: real time   13.2179
    ORTHCH:  cpu time    2.5746: real time    2.5748
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    1.4228: real time    1.4230
    MIXING:  cpu time    0.0100: real time    0.0103
    --------------------------------------------
      LOOP:  cpu time   23.1575: real time   23.1734

 eigenvalue-minimisations  :  2386
 total energy-change (2. order) :-0.2761342E-04  (-0.1231909E-05)
 number of electron     971.9999918 magnetization 
 augmentation part      302.0603866 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5417
  2.4071  1.8926  0.9451  0.4825  0.4825  0.3082  0.2191  0.0652  0.1783  0.1549
  0.1440  0.1246  0.0905  0.0898

  free energy =  -0.555162748593E+03  energy without entropy=  -0.555091601720E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(  16)  ---------------------------------------


    POTLOK:  cpu time    0.1950: real time    0.1949
    SETDIJ:  cpu time    0.0220: real time    0.0223
    EDDIAG:  cpu time    6.2111: real time    6.2120
  RMM-DIIS:  cpu time   11.1473: real time   11.1479
    ORTHCH:  cpu time    2.4786: real time    2.4785
       DOS:  cpu time    0.0010: real time    0.0013
    CHARGE:  cpu time    1.4468: real time    1.4465
    MIXING:  cpu time    0.0170: real time    0.0168
    --------------------------------------------
      LOOP:  cpu time   21.5197: real time   21.5330

 eigenvalue-minimisations  :  1988
 total energy-change (2. order) :-0.2844553E-04  (-0.6075098E-06)
 number of electron     971.9999918 magnetization 
 augmentation part      302.0604538 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5571
  2.5232  1.9659  0.8918  0.8918  0.4434  0.3348  0.2616  0.0652  0.1990  0.1769
  0.1547  0.1438  0.1246  0.0905  0.0898

  free energy =  -0.555162777039E+03  energy without entropy=  -0.555091644103E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(  17)  ---------------------------------------


    POTLOK:  cpu time    0.2130: real time    0.2135
    SETDIJ:  cpu time    0.0250: real time    0.0245
    EDDIAG:  cpu time    6.3190: real time    6.3193
  RMM-DIIS:  cpu time    9.2216: real time    9.2229
    ORTHCH:  cpu time    2.5536: real time    2.5540
       DOS:  cpu time    0.0010: real time    0.0009
    CHARGE:  cpu time    1.4388: real time    1.4384
    MIXING:  cpu time    0.0170: real time    0.0171
    --------------------------------------------
      LOOP:  cpu time   19.7900: real time   19.8312

 eigenvalue-minimisations  :  1654
 total energy-change (2. order) :-0.3545947E-04  (-0.3889623E-06)
 number of electron     971.9999918 magnetization 
 augmentation part      302.0603586 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5509
  2.5607  1.9990  0.9532  0.9532  0.4379  0.3648  0.2945  0.2243  0.0652  0.1823
  0.1773  0.1534  0.1440  0.1246  0.0905  0.0898

  free energy =  -0.555162812498E+03  energy without entropy=  -0.555091650869E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(  18)  ---------------------------------------


    POTLOK:  cpu time    0.2120: real time    0.2122
    SETDIJ:  cpu time    0.0250: real time    0.0250
    EDDIAG:  cpu time    6.2850: real time    6.2852
  RMM-DIIS:  cpu time    8.1528: real time    8.1536
    ORTHCH:  cpu time    2.5716: real time    2.5715
       DOS:  cpu time    0.0010: real time    0.0011
    CHARGE:  cpu time    1.4438: real time    1.4436
    MIXING:  cpu time    0.0170: real time    0.0168
    --------------------------------------------
      LOOP:  cpu time   18.7082: real time   18.7225

 eigenvalue-minimisations  :  1454
 total energy-change (2. order) :-0.2128896E-04  (-0.1944994E-06)
 number of electron     971.9999918 magnetization 
 augmentation part      302.0602940 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5530
  2.5744  2.0389  0.9976  0.9976  0.4751  0.4751  0.3370  0.2746  0.0652  0.2110
  0.1828  0.1680  0.1543  0.1438  0.1246  0.0905  0.0898

  free energy =  -0.555162833787E+03  energy without entropy=  -0.555091681543E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(  19)  ---------------------------------------


    POTLOK:  cpu time    0.2180: real time    0.2190
    SETDIJ:  cpu time    0.0250: real time    0.0250
    EDDIAG:  cpu time    6.2081: real time    6.2082
  RMM-DIIS:  cpu time    8.6627: real time    8.6638
    ORTHCH:  cpu time    2.5616: real time    2.5614
       DOS:  cpu time    0.0020: real time    0.0016
    CHARGE:  cpu time    1.4428: real time    1.4429
    MIXING:  cpu time    0.0190: real time    0.0196
    --------------------------------------------
      LOOP:  cpu time   19.1391: real time   19.1544

 eigenvalue-minimisations  :  1498
 total energy-change (2. order) :-0.2884952E-04  (-0.2232069E-06)
 number of electron     971.9999918 magnetization 
 augmentation part      302.0603949 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5888
  2.6166  2.2102  1.2056  1.2056  0.7859  0.4493  0.3615  0.3046  0.0652  0.2432
  0.2053  0.0905  0.0898  0.1246  0.1439  0.1777  0.1536  0.1662

  free energy =  -0.555162862637E+03  energy without entropy=  -0.555091688996E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(  20)  ---------------------------------------


    POTLOK:  cpu time    0.2150: real time    0.2175
    SETDIJ:  cpu time    0.0240: real time    0.0244
    EDDIAG:  cpu time    6.0761: real time    6.0775
  RMM-DIIS:  cpu time   10.5874: real time   10.5883
    ORTHCH:  cpu time    2.5746: real time    2.5742
       DOS:  cpu time    0.0010: real time    0.0014
    CHARGE:  cpu time    1.3068: real time    1.3068
    MIXING:  cpu time    0.0170: real time    0.0170
    --------------------------------------------
      LOOP:  cpu time   20.8028: real time   20.8207

 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.5063348E-04  (-0.5873531E-06)
 number of electron     971.9999918 magnetization 
 augmentation part      302.0603795 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6299
  3.0127  2.4991  1.6836  1.0670  0.8582  0.4464  0.3866  0.3289  0.2699  0.0652
  0.2208  0.0905  0.0898  0.1246  0.1863  0.1793  0.1438  0.1536  0.1617

  free energy =  -0.555162913270E+03  energy without entropy=  -0.555091748732E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(  21)  ---------------------------------------


    POTLOK:  cpu time    0.1950: real time    0.1950
    SETDIJ:  cpu time    0.0240: real time    0.0242
    EDDIAG:  cpu time    6.3050: real time    6.3053
  RMM-DIIS:  cpu time    9.9035: real time    9.9186
    ORTHCH:  cpu time    2.4046: real time    2.4054
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    1.4798: real time    1.4800
    MIXING:  cpu time    0.0220: real time    0.0220
    --------------------------------------------
      LOOP:  cpu time   20.3359: real time   20.3663

 eigenvalue-minimisations  :  1777
 total energy-change (2. order) :-0.3768387E-04  (-0.5474921E-06)
 number of electron     971.9999918 magnetization 
 augmentation part      302.0604536 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6433
  3.4501  2.5362  1.7550  1.0469  0.8807  0.4444  0.4444  0.3695  0.3053  0.2550
  0.0652  0.2060  0.0905  0.0898  0.1246  0.1821  0.1706  0.1439  0.1519  0.1548

  free energy =  -0.555162950954E+03  energy without entropy=  -0.555091780140E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(  22)  ---------------------------------------


    POTLOK:  cpu time    0.2230: real time    0.2226
    SETDIJ:  cpu time    0.0240: real time    0.0240
    EDDIAG:  cpu time    6.1981: real time    6.1993
  RMM-DIIS:  cpu time    8.4227: real time    8.4234
    ORTHCH:  cpu time    2.4606: real time    2.4601
       DOS:  cpu time    0.0010: real time    0.0011
    CHARGE:  cpu time    1.4998: real time    1.5003
    MIXING:  cpu time    0.0220: real time    0.0218
    --------------------------------------------
      LOOP:  cpu time   18.8511: real time   18.8661

 eigenvalue-minimisations  :  1519
 total energy-change (2. order) :-0.1639393E-04  (-0.2076538E-06)
 number of electron     971.9999918 magnetization 
 augmentation part      302.0604343 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6639
  3.8712  2.5589  1.7906  0.9854  0.9720  0.7113  0.4579  0.3938  0.3290  0.2746
  0.0652  0.2256  0.0905  0.0898  0.2047  0.1246  0.1789  0.1692  0.1438  0.1540
  0.1497

  free energy =  -0.555162967348E+03  energy without entropy=  -0.555091803068E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(  23)  ---------------------------------------


    POTLOK:  cpu time    0.2180: real time    0.2181
    SETDIJ:  cpu time    0.0270: real time    0.0266
    EDDIAG:  cpu time    6.0231: real time    6.0247
  RMM-DIIS:  cpu time    9.0846: real time    9.0859
    ORTHCH:  cpu time    2.7926: real time    2.7921
       DOS:  cpu time    0.0010: real time    0.0015
    CHARGE:  cpu time    1.5878: real time    1.5875
    MIXING:  cpu time    0.0280: real time    0.0281
    --------------------------------------------
      LOOP:  cpu time   19.7620: real time   19.7778

 eigenvalue-minimisations  :  1472
 total energy-change (2. order) :-0.1430142E-04  (-0.1713669E-06)
 number of electron     971.9999918 magnetization 
 augmentation part      302.0604312 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6931
  4.3922  2.5762  1.8362  1.1110  1.1110  0.8312  0.4690  0.4009  0.3757  0.3064
  0.0652  0.2595  0.0905  0.0898  0.2188  0.1246  0.1965  0.1796  0.1677  0.1439
  0.1541  0.1486

  free energy =  -0.555162981649E+03  energy without entropy=  -0.555091815010E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(  24)  ---------------------------------------


    POTLOK:  cpu time    0.2390: real time    0.2383
    SETDIJ:  cpu time    0.0260: real time    0.0259
    EDDIAG:  cpu time    6.9569: real time    6.9576
  RMM-DIIS:  cpu time    9.1926: real time    9.1936
    ORTHCH:  cpu time    2.8176: real time    2.8177
       DOS:  cpu time    0.0020: real time    0.0018
    CHARGE:  cpu time    1.5828: real time    1.5838
    MIXING:  cpu time    0.0320: real time    0.0320
    --------------------------------------------
      LOOP:  cpu time   20.8498: real time   20.8632

 eigenvalue-minimisations  :  1405
 total energy-change (2. order) :-0.9759999E-05  (-0.1322942E-06)
 number of electron     971.9999918 magnetization 
 augmentation part      302.0604412 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7066
  4.7386  2.5876  1.8720  1.3032  1.1249  0.8357  0.5252  0.4259  0.4259  0.3246
  0.2809  0.0652  0.2418  0.0905  0.0898  0.2095  0.1246  0.1946  0.1785  0.1677
  0.1439  0.1539  0.1476

  free energy =  -0.555162991409E+03  energy without entropy=  -0.555091822148E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(  25)  ---------------------------------------


    POTLOK:  cpu time    0.2360: real time    0.2367
    SETDIJ:  cpu time    0.0270: real time    0.0268
    EDDIAG:  cpu time    6.9439: real time    6.9446
  RMM-DIIS:  cpu time    8.7707: real time    8.7713
    ORTHCH:  cpu time    2.7976: real time    2.7982
       DOS:  cpu time    0.0010: real time    0.0018
    CHARGE:  cpu time    1.5688: real time    1.5688
    MIXING:  cpu time    0.0260: real time    0.0253
    --------------------------------------------
      LOOP:  cpu time   20.3729: real time   20.3878

 eigenvalue-minimisations  :  1302
 total energy-change (2. order) :-0.4633403E-05  (-0.7406378E-07)
 number of electron     971.9999918 magnetization 
 augmentation part      302.0604056 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7335
  5.2070  2.6066  1.9426  1.5187  1.1218  0.8239  0.8239  0.4427  0.4427  0.3450
  0.3110  0.0652  0.2632  0.0905  0.0898  0.2227  0.2015  0.1246  0.1795  0.1711
  0.1647  0.1539  0.1439  0.1472

  free energy =  -0.555162996043E+03  energy without entropy=  -0.555091835184E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(  26)  ---------------------------------------


    POTLOK:  cpu time    0.2430: real time    0.2430
    SETDIJ:  cpu time    0.0260: real time    0.0267
    EDDIAG:  cpu time    6.9119: real time    6.9135
  RMM-DIIS:  cpu time    8.5877: real time    8.5883
    ORTHCH:  cpu time    2.5146: real time    2.5140
       DOS:  cpu time    0.0010: real time    0.0013
    CHARGE:  cpu time    1.2648: real time    1.2647
    MIXING:  cpu time    0.0220: real time    0.0227
    --------------------------------------------
      LOOP:  cpu time   19.5730: real time   19.5876

 eigenvalue-minimisations  :  1261
 total energy-change (2. order) :-0.4058893E-05  (-0.6862034E-07)
 number of electron     971.9999918 magnetization 
 augmentation part      302.0604273 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7625
  5.7690  2.6479  2.1591  1.7284  1.1016  0.9045  0.9045  0.4570  0.4443  0.3654
  0.3232  0.0652  0.2753  0.2512  0.0905  0.0898  0.2155  0.1976  0.1246  0.1791
  0.1684  0.1537  0.1566  0.1439  0.1461

  free energy =  -0.555163000102E+03  energy without entropy=  -0.555091831041E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(  27)  ---------------------------------------


    POTLOK:  cpu time    0.2000: real time    0.1996
    SETDIJ:  cpu time    0.0220: real time    0.0229
    EDDIAG:  cpu time    5.8871: real time    5.8873
  RMM-DIIS:  cpu time    7.2839: real time    7.2841
    ORTHCH:  cpu time    2.4546: real time    2.4554
       DOS:  cpu time    0.0040: real time    0.0039
    CHARGE:  cpu time    1.4968: real time    1.4965
    MIXING:  cpu time    0.0270: real time    0.0271
    --------------------------------------------
      LOOP:  cpu time   17.3774: real time   17.3894

 eigenvalue-minimisations  :  1190
 total energy-change (2. order) :-0.2356872E-05  (-0.5097875E-07)
 number of electron     971.9999918 magnetization 
 augmentation part      302.0604272 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7628
  5.9829  2.6758  2.2523  1.7592  1.1000  0.9299  0.9299  0.4625  0.4625  0.4169
  0.3483  0.3052  0.0652  0.2657  0.0905  0.0898  0.2262  0.2101  0.1246  0.1935
  0.1793  0.1677  0.1543  0.1518  0.1438  0.1445

  free energy =  -0.555163002458E+03  energy without entropy=  -0.555091836654E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(  28)  ---------------------------------------


    POTLOK:  cpu time    0.2060: real time    0.2055
    SETDIJ:  cpu time    0.0250: real time    0.0257
    EDDIAG:  cpu time    5.9471: real time    5.9470
  RMM-DIIS:  cpu time    6.6150: real time    6.6160
    ORTHCH:  cpu time    2.4906: real time    2.4904
       DOS:  cpu time    0.0010: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   15.2847: real time   15.2985

 eigenvalue-minimisations  :   993
 total energy-change (2. order) :-0.8028583E-06  (-0.2919143E-07)
 number of electron     971.9999918 magnetization 
 augmentation part      302.0604272 magnetization 

  free energy =  -0.555163003261E+03  energy without entropy=  -0.555091837044E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215
  (the norm of the test charge is              1.0000)
       1 -55.3435       2 -55.5319       3 -55.6230       4 -55.3435       5 -55.0116
       6 -55.6187       7 -55.7120       8 -54.7871       9 -55.3062      10 -55.5520
      11 -55.5968      12 -55.3519      13 -55.1351      14 -55.6204      15 -55.7370
      16 -54.7737      17 -55.3689      18 -55.5192      19 -55.6151      20 -55.3773
      21 -55.0192      22 -55.6443      23 -55.7039      24 -54.8003      25 -55.3571
      26 -55.5388      27 -55.6141      28 -55.4007      29 -54.9670      30 -55.6294
      31 -55.7108      32 -54.7830      33 -55.3368      34 -55.5159      35 -55.5736
      36 -55.3668      37 -56.5311      38 -55.6312      39 -55.6816      40 -54.8020
      41 -55.3577      42 -55.5292      43 -55.6348      44 -55.3666      45 -55.0220
      46 -55.6464      47 -55.7148      48 -54.8013      49 -55.3667      50 -55.5293
      51 -55.6396      52 -55.2975      53 -55.0144      54 -55.6293      55 -55.7115
      56 -54.7873      57 -55.3492      58 -55.4978      59 -55.5503      60 -55.3488
      61 -56.3785      62 -55.6589      63 -55.6476      64 -54.7986      65 -55.3513
      66 -55.5251      67 -55.6148      68 -55.3553      69 -55.0123      70 -55.6258
      71 -55.7116      72 -54.7888      73 -55.3442      74 -55.5451      75 -55.6287
      76 -55.4095      77 -55.0483      78 -55.6127      79 -55.7206      80 -54.7847
      81 -55.3363      82 -55.5155      83 -55.5566      84 -55.3597      85 -55.1181
      86 -55.6324      87 -55.6994      88 -54.7742      89 -55.3557      90 -55.5158
      91 -55.6016      92 -55.3381      93 -54.9985      94 -55.6253      95 -55.7120
      96 -54.7907      97 -74.7079      98 -74.4773
 
 
 
 E-fermi :   1.1082     XC(G=0):  -8.0067     alpha+bet : -6.7114


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -16.8683      2.00000
      2     -16.4497      2.00000
      3      -8.1856      2.00000
      4      -7.2483      2.00000
      5      -7.2299      2.00000
      6      -6.9051      2.00000
      7      -6.6726      2.00000
      8      -6.6642      2.00000
      9      -6.4744      2.00000
     10      -6.4662      2.00000
     11      -6.2314      2.00000
     12      -6.2124      2.00000
     13      -5.7177      2.00000
     14      -5.6950      2.00000
     15      -5.5994      2.00000
     16      -5.5796      2.00000
     17      -5.5665      2.00000
     18      -5.5504      2.00000
     19      -5.5111      2.00000
     20      -5.4897      2.00000
     21      -5.4753      2.00000
     22      -5.4693      2.00000
     23      -5.4562      2.00000
     24      -5.4454      2.00000
     25      -5.3844      2.00000
     26      -5.3266      2.00000
     27      -5.3075      2.00000
     28      -5.2363      2.00000
     29      -5.2342      2.00000
     30      -5.2123      2.00000
     31      -5.1207      2.00000
     32      -5.1073      2.00000
     33      -5.0854      2.00000
     34      -5.0793      2.00000
     35      -4.9767      2.00000
     36      -4.9310      2.00000
     37      -4.9227      2.00000
     38      -4.8933      2.00000
     39      -4.8748      2.00000
     40      -4.8574      2.00000
     41      -4.8515      2.00000
     42      -4.8204      2.00000
     43      -4.8015      2.00000
     44      -4.7779      2.00000
     45      -4.7676      2.00000
     46      -4.7242      2.00000
     47      -4.7038      2.00000
     48      -4.6872      2.00000
     49      -4.6851      2.00000
     50      -4.6766      2.00000
     51      -4.6669      2.00000
     52      -4.6486      2.00000
     53      -4.6424      2.00000
     54      -4.6338      2.00000
     55      -4.6241      2.00000
     56      -4.5976      2.00000
     57      -4.5944      2.00000
     58      -4.5806      2.00000
     59      -4.5600      2.00000
     60      -4.5442      2.00000
     61      -4.5265      2.00000
     62      -4.5190      2.00000
     63      -4.5182      2.00000
     64      -4.4965      2.00000
     65      -4.4925      2.00000
     66      -4.4763      2.00000
     67      -4.4700      2.00000
     68      -4.4550      2.00000
     69      -4.4480      2.00000
     70      -4.4219      2.00000
     71      -4.4172      2.00000
     72      -4.3945      2.00000
     73      -4.3797      2.00000
     74      -4.3602      2.00000
     75      -4.3471      2.00000
     76      -4.3279      2.00000
     77      -4.3153      2.00000
     78      -4.2926      2.00000
     79      -4.2621      2.00000
     80      -4.2304      2.00000
     81      -4.2238      2.00000
     82      -4.1931      2.00000
     83      -4.1872      2.00000
     84      -4.1541      2.00000
     85      -4.0836      2.00000
     86      -4.0659      2.00000
     87      -4.0557      2.00000
     88      -4.0549      2.00000
     89      -4.0412      2.00000
     90      -4.0299      2.00000
     91      -4.0209      2.00000
     92      -4.0154      2.00000
     93      -3.9979      2.00000
     94      -3.9912      2.00000
     95      -3.9707      2.00000
     96      -3.9567      2.00000
     97      -3.9514      2.00000
     98      -3.9369      2.00000
     99      -3.9359      2.00000
    100      -3.9013      2.00000
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    102      -3.8379      2.00000
    103      -3.8071      2.00000
    104      -3.7949      2.00000
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    108      -3.6798      2.00000
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    110      -3.6628      2.00000
    111      -3.6491      2.00000
    112      -3.6408      2.00000
    113      -3.6141      2.00000
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    115      -3.5772      2.00000
    116      -3.5568      2.00000
    117      -3.5508      2.00000
    118      -3.5235      2.00000
    119      -3.4981      2.00000
    120      -3.4979      2.00000
    121      -3.4862      2.00000
    122      -3.4788      2.00000
    123      -3.4528      2.00000
    124      -3.4423      2.00000
    125      -3.4338      2.00000
    126      -3.4321      2.00000
    127      -3.3644      2.00000
    128      -3.3561      2.00000
    129      -3.3308      2.00000
    130      -3.3087      2.00000
    131      -3.2913      2.00000
    132      -3.2764      2.00000
    133      -3.2644      2.00000
    134      -3.2393      2.00000
    135      -3.2287      2.00000
    136      -3.2213      2.00000
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    138      -3.1814      2.00000
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    140      -3.1556      2.00000
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    142      -3.1356      2.00000
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    144      -3.1219      2.00000
    145      -3.1196      2.00000
    146      -3.1063      2.00000
    147      -3.1025      2.00000
    148      -3.0673      2.00000
    149      -3.0573      2.00000
    150      -3.0555      2.00000
    151      -3.0480      2.00000
    152      -3.0407      2.00000
    153      -3.0033      2.00000
    154      -2.9772      2.00000
    155      -2.9689      2.00000
    156      -2.9665      2.00000
    157      -2.9586      2.00000
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    160      -2.9050      2.00000
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    165      -2.8114      2.00000
    166      -2.7970      2.00000
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    170      -2.7491      2.00000
    171      -2.7406      2.00000
    172      -2.7272      2.00000
    173      -2.7260      2.00000
    174      -2.7082      2.00000
    175      -2.7006      2.00000
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    178      -2.6635      2.00000
    179      -2.6506      2.00000
    180      -2.6448      2.00000
    181      -2.6399      2.00000
    182      -2.6297      2.00000
    183      -2.6204      2.00000
    184      -2.6189      2.00000
    185      -2.6091      2.00000
    186      -2.5869      2.00000
    187      -2.5831      2.00000
    188      -2.5761      2.00000
    189      -2.5573      2.00000
    190      -2.5546      2.00000
    191      -2.5344      2.00000
    192      -2.5166      2.00000
    193      -2.5061      2.00000
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    195      -2.4574      2.00000
    196      -2.4494      2.00000
    197      -2.4397      2.00000
    198      -2.4355      2.00000
    199      -2.4257      2.00000
    200      -2.4108      2.00000
    201      -2.3925      2.00000
    202      -2.3825      2.00000
    203      -2.3657      2.00000
    204      -2.3572      2.00000
    205      -2.3529      2.00000
    206      -2.3516      2.00000
    207      -2.3444      2.00000
    208      -2.3390      2.00000
    209      -2.3327      2.00000
    210      -2.3229      2.00000
    211      -2.3145      2.00000
    212      -2.2972      2.00000
    213      -2.2904      2.00000
    214      -2.2796      2.00000
    215      -2.2685      2.00000
    216      -2.2637      2.00000
    217      -2.2509      2.00000
    218      -2.2450      2.00000
    219      -2.2389      2.00000
    220      -2.2242      2.00000
    221      -2.2083      2.00000
    222      -2.1876      2.00000
    223      -2.1796      2.00000
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    225      -2.1705      2.00000
    226      -2.1443      2.00000
    227      -2.1430      2.00000
    228      -2.1402      2.00000
    229      -2.1307      2.00000
    230      -2.1276      2.00000
    231      -2.1090      2.00000
    232      -2.1038      2.00000
    233      -2.0942      2.00000
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    235      -2.0816      2.00000
    236      -2.0762      2.00000
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    238      -2.0150      2.00000
    239      -2.0092      2.00000
    240      -1.9900      2.00000
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    243      -1.9684      2.00000
    244      -1.9569      2.00000
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    256      -1.7651      2.00000
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    258      -1.7448      2.00000
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    261      -1.7223      2.00000
    262      -1.7106      2.00000
    263      -1.7051      2.00000
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    290      -1.3329      2.00000
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    296      -1.2206      2.00000
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    298      -1.2091      2.00000
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    300      -1.1869      2.00000
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    307      -1.0915      2.00000
    308      -1.0863      2.00000
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    311      -1.0497      2.00000
    312      -1.0443      2.00000
    313      -1.0300      2.00000
    314      -1.0260      2.00000
    315      -1.0068      2.00000
    316      -0.9999      2.00000
    317      -0.9923      2.00000
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    320      -0.9478      2.00000
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    350      -0.5892      2.00000
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    342      -0.6065      2.00000
    343      -0.5947      2.00000
    344      -0.5738      2.00000
    345      -0.5474      2.00000
    346      -0.5379      2.00000
    347      -0.5205      2.00000
    348      -0.4738      2.00000
    349      -0.4596      2.00000
    350      -0.4508      2.00000
    351      -0.4411      2.00000
    352      -0.4359      2.00000
    353      -0.4212      2.00000
    354      -0.4198      2.00000
    355      -0.4114      2.00000
    356      -0.4038      2.00000
    357      -0.3871      2.00000
    358      -0.3790      2.00000
    359      -0.3685      2.00000
    360      -0.3539      2.00000
    361      -0.3421      2.00000
    362      -0.3335      2.00000
    363      -0.3280      2.00000
    364      -0.3082      2.00000
    365      -0.2841      2.00000
    366      -0.2740      2.00000
    367      -0.2692      2.00000
    368      -0.2486      2.00000
    369      -0.2376      2.00000
    370      -0.2337      2.00000
    371      -0.2160      2.00000
    372      -0.2069      2.00000
    373      -0.2043      2.00000
    374      -0.1902      2.00000
    375      -0.1795      2.00000
    376      -0.1547      2.00000
    377      -0.1284      2.00000
    378      -0.1235      2.00000
    379      -0.1129      2.00000
    380      -0.0874      2.00000
    381      -0.0839      2.00000
    382      -0.0784      2.00000
    383      -0.0626      2.00000
    384      -0.0580      2.00000
    385      -0.0423      2.00000
    386      -0.0059      2.00000
    387       0.0131      2.00000
    388       0.0142      2.00000
    389       0.0232      2.00000
    390       0.0427      2.00000
    391       0.0489      2.00000
    392       0.0538      2.00000
    393       0.0576      2.00000
    394       0.0611      2.00000
    395       0.0782      2.00000
    396       0.0853      2.00000
    397       0.0882      2.00000
    398       0.1230      2.00000
    399       0.1345      2.00000
    400       0.1399      2.00000
    401       0.1803      2.00000
    402       0.2003      2.00000
    403       0.2088      2.00000
    404       0.2223      2.00000
    405       0.2254      2.00000
    406       0.2441      2.00000
    407       0.2603      2.00000
    408       0.2721      2.00000
    409       0.2914      2.00000
    410       0.3012      2.00000
    411       0.3059      2.00000
    412       0.3235      2.00000
    413       0.3311      2.00000
    414       0.3462      2.00000
    415       0.3521      2.00000
    416       0.3650      2.00000
    417       0.3682      2.00000
    418       0.3711      2.00000
    419       0.3786      2.00000
    420       0.4067      2.00000
    421       0.4152      2.00000
    422       0.4170      2.00000
    423       0.4323      2.00000
    424       0.4407      2.00000
    425       0.4449      2.00000
    426       0.4482      2.00000
    427       0.4633      2.00000
    428       0.4692      2.00000
    429       0.4768      2.00000
    430       0.4845      2.00000
    431       0.5057      2.00000
    432       0.5249      2.00000
    433       0.5331      2.00000
    434       0.5496      2.00000
    435       0.5583      2.00000
    436       0.5695      2.00000
    437       0.5766      2.00000
    438       0.5862      2.00000
    439       0.5881      2.00000
    440       0.6034      2.00000
    441       0.6244      2.00000
    442       0.6298      2.00000
    443       0.6400      2.00000
    444       0.6527      2.00000
    445       0.6587      2.00000
    446       0.6735      2.00000
    447       0.6892      2.00000
    448       0.6995      2.00000
    449       0.7044      2.00000
    450       0.7115      2.00000
    451       0.7180      2.00000
    452       0.7240      2.00000
    453       0.7335      2.00000
    454       0.7394      2.00000
    455       0.7436      2.00000
    456       0.7470      2.00000
    457       0.7647      2.00001
    458       0.7889      2.00006
    459       0.7921      2.00007
    460       0.7959      2.00009
    461       0.8098      2.00020
    462       0.8197      2.00035
    463       0.8310      2.00063
    464       0.8446      2.00123
    465       0.8547      2.00197
    466       0.8617      2.00270
    467       0.8706      2.00396
    468       0.8843      2.00686
    469       0.8934      2.00962
    470       0.8981      2.01136
    471       0.9090      2.01640
    472       0.9120      2.01800
    473       0.9242      2.02585
    474       0.9344      2.03383
    475       0.9394      2.03810
    476       0.9458      2.04390
    477       0.9514      2.04907
    478       0.9593      2.05627
    479       0.9707      2.06525
    480       0.9870      2.07087
    481       1.0108      2.04453
    482       1.0265      1.98856
    483       1.0345      1.94473
    484       1.0501      1.82347
    485       1.0575      1.74803
    486       1.0641      1.67276
    487       1.0810      1.44329
    488       1.0932      1.25184
    489       1.1020      1.10533
    490       1.1071      1.01991
    491       1.1193      0.81480
    492       1.1292      0.65380
    493       1.1319      0.61194
    494       1.1355      0.55784
    495       1.1450      0.42232
    496       1.1485      0.37657
    497       1.1554      0.29216
    498       1.1562      0.28285
    499       1.1630      0.20947
    500       1.1739      0.11281
    501       1.1770      0.08931
    502       1.1818      0.05653
    503       1.1853      0.03554
    504       1.2127     -0.05825
    505       1.2290     -0.07083
    506       1.2557     -0.05753
    507       1.2809     -0.03477
    508       1.2924     -0.02576
    509       1.3092     -0.01549
    510       1.3182     -0.01145
    511       1.3278     -0.00809
    512       1.3397     -0.00509
    513       1.3564     -0.00252
    514       1.3671     -0.00155
    515       1.3739     -0.00112
    516       1.3778     -0.00093
    517       1.3911     -0.00047
    518       1.4153     -0.00013
    519       1.4822     -0.00000
    520       1.4864     -0.00000
    521       1.6415     -0.00000
    522       1.6625     -0.00000
    523       1.7333     -0.00000
    524       1.7564     -0.00000
    525       1.8291     -0.00000
    526       1.8767     -0.00000
    527       1.9372     -0.00000
    528       2.0340     -0.00000
    529       2.0456     -0.00000
    530       2.0983     -0.00000
    531       2.2324     -0.00000
    532       2.2392     -0.00000
    533       2.3105     -0.00000
    534       2.3231     -0.00000
    535       2.4695     -0.00000
    536       2.5592     -0.00000
    537       2.6530     -0.00000
    538       2.6839     -0.00000
    539       2.6988     -0.00000
    540       2.7639     -0.00000
    541       2.7846     -0.00000
    542       2.8871     -0.00000
    543       3.3319     -0.00000
    544       3.3933     -0.00000
    545       3.4618     -0.00000
    546       3.4730     -0.00000
    547       3.5438     -0.00000
    548       3.5585     -0.00000
    549       3.6238     -0.00000
    550       3.7874     -0.00000
    551       3.9136      0.00000
    552       3.9191      0.00000
    553       3.9395      0.00000
    554       3.9673      0.00000
    555       4.0643      0.00000
    556       4.0935      0.00000
    557       4.1507      0.00000
    558       4.1659      0.00000
    559       4.2416      0.00000
    560       4.2589      0.00000
    561       4.3916      0.00000
    562       4.4124      0.00000
    563       4.5129      0.00000
    564       4.6070      0.00000
    565       4.6522      0.00000
    566       4.7337      0.00000
    567       4.9518      0.00000
    568       4.9793      0.00000
    569       5.1735      0.00000
    570       5.2217      0.00000
    571       5.3043      0.00000
    572       5.3304      0.00000
    573       5.3541      0.00000
    574       5.3553      0.00000
    575       5.3773      0.00000
    576       5.3989      0.00000
    577       5.4931      0.00000
    578       5.5211      0.00000
    579       5.5882      0.00000
    580       5.7192      0.00000
    581       5.7402      0.00000
    582       5.7780      0.00000
    583       5.7927      0.00000
    584       5.8215      0.00000
    585       5.9422      0.00000
    586       5.9490      0.00000
    587       5.9777      0.00000
    588       6.0232      0.00000
    589       6.0641      0.00000
    590       6.1060      0.00000
    591       6.1444      0.00000
    592       6.2744      0.00000
    593       6.2829      0.00000
    594       6.2973      0.00000
    595       6.3360      0.00000
    596       6.3988      0.00000
    597       6.5246      0.00000
    598       6.5782      0.00000
    599       6.6868      0.00000
    600       6.7122      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -9.895  -0.032   0.005  -0.006  -0.001   0.067   0.004  -0.001
 -0.032  -9.865  -0.002  -0.004   0.004   0.004   0.063   0.000
  0.005  -0.002  -9.829   0.008  -0.002  -0.001   0.000   0.059
 -0.006  -0.004   0.008  -9.876   0.001   0.001   0.000  -0.001
 -0.001   0.004  -0.002   0.001  -9.930   0.000  -0.000   0.000
  0.067   0.004  -0.001   0.001   0.000   0.190  -0.000   0.000
  0.004   0.063   0.000   0.000  -0.000  -0.000   0.191  -0.000
 -0.001   0.000   0.059  -0.001   0.000   0.000  -0.000   0.191
  0.001   0.000  -0.001   0.064   0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.071  -0.000   0.000  -0.000
  0.002   0.002  -0.020   0.007   0.003  -0.000  -0.000   0.002
 -0.000  -0.000   0.001  -0.000  -0.000   0.000   0.000  -0.000
  0.001   0.003   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000   0.002   0.001  -0.000  -0.000   0.000   0.001
 -0.000   0.000  -0.001   0.003   0.001   0.000  -0.000   0.000
 -0.001  -0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.001   0.000   0.000  -0.000  -0.000
 -0.000  -0.000   0.001  -0.000  -0.001   0.000   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.774  -0.099   0.006  -0.011  -0.004   0.001   0.081  -0.002   0.006   0.002  -0.002   0.004   0.004   0.000   0.000   0.000
 -0.099   1.732  -0.000  -0.005   0.002   0.084   0.029  -0.000   0.002  -0.000   0.002   0.005   0.004  -0.001  -0.001   0.004
  0.006  -0.000   1.839   0.050  -0.014  -0.003  -0.001  -0.043  -0.040   0.019   0.047  -0.004  -0.000   0.006  -0.002   0.000
 -0.011  -0.005   0.050   1.699   0.040   0.006   0.002  -0.039   0.075  -0.035  -0.017  -0.004   0.001   0.000  -0.001   0.000
 -0.004   0.002  -0.014   0.040   1.635   0.002  -0.001   0.018  -0.034   0.131  -0.025  -0.008  -0.000  -0.003   0.002   0.000
  0.001   0.084  -0.003   0.006   0.002   0.266   0.012   0.002  -0.004  -0.001   0.004   0.000  -0.010  -0.000  -0.000   0.001
  0.081   0.029  -0.001   0.002  -0.001   0.012   0.208   0.000  -0.002   0.001   0.002  -0.000   0.051   0.001   0.001  -0.003
 -0.002  -0.000  -0.043  -0.039   0.018   0.002   0.000   0.239  -0.007  -0.018  -0.108   0.037   0.000   0.075  -0.010  -0.000
  0.006   0.002  -0.040   0.075  -0.034  -0.004  -0.002  -0.007   0.231   0.012   0.043  -0.011  -0.001  -0.026   0.021   0.000
  0.002  -0.000   0.019  -0.035   0.131  -0.001   0.001  -0.018   0.012   0.261   0.031  -0.012   0.000  -0.016  -0.001  -0.000
 -0.002   0.002   0.047  -0.017  -0.025   0.004   0.002  -0.108   0.043   0.031   1.100  -0.353  -0.000   0.033  -0.007   0.000
  0.004   0.005  -0.004  -0.004  -0.008   0.000  -0.000   0.037  -0.011  -0.012  -0.353   0.158   0.000  -0.043   0.006   0.000
  0.004   0.004  -0.000   0.001  -0.000  -0.010   0.051   0.000  -0.001   0.000  -0.000   0.000   0.182  -0.000   0.000  -0.008
  0.000  -0.001   0.006   0.000  -0.003  -0.000   0.001   0.075  -0.026  -0.016   0.033  -0.043  -0.000   0.143   0.010   0.000
  0.000  -0.001  -0.002  -0.001   0.002  -0.000   0.001  -0.010   0.021  -0.001  -0.007   0.006   0.000   0.010   0.188  -0.000
  0.000   0.004   0.000   0.000   0.000   0.001  -0.003  -0.000   0.000  -0.000   0.000   0.000  -0.008   0.000  -0.000   0.000
  0.000   0.000   0.002   0.001   0.000  -0.000  -0.000  -0.004   0.001   0.001  -0.002   0.002   0.000  -0.006  -0.000   0.000
 -0.000   0.000   0.000   0.005   0.000   0.000  -0.000   0.000  -0.002   0.000   0.001  -0.000   0.000  -0.000  -0.009   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.2578: real time    1.2583
    FORLOC:  cpu time    0.0780: real time    0.0779
    FORNL :  cpu time    5.9141: real time    5.9144
    FORCOR:  cpu time    0.3040: real time    0.3035
    FORHAR:  cpu time    0.1340: real time    0.1341
    MIXING:  cpu time    0.0310: real time    0.0311
    OFIELD:  cpu time    0.0000: real time    0.0001

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     2882.04
      direct lattice vectors                 reciprocal lattice vectors
    13.965442240 -4.210739270  0.000000000     0.071605323  0.000000000  0.000000000
     0.000000000 11.228638050  0.000000000     0.026851996  0.089057996  0.000000000
     0.000000000  0.000000000 18.378837860     0.000000000  0.000000000  0.054410404

  length of vectors
    14.586428698 11.228638050 18.378837860     0.071605323  0.093018043  0.054410404


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.185E+02 0.354E+00 0.169E+04   0.186E+02 -.355E+00 -.170E+04   -.106E-01 0.143E-02 0.682E+00   -.124E-03 0.440E-03 -.872E-04
   0.107E+02 0.204E+01 -.308E+03   -.105E+02 -.205E+01 0.308E+03   -.188E+00 0.117E-01 0.300E+00   -.283E-03 0.332E-03 0.584E-04
   0.653E+01 0.625E+00 0.361E+03   -.665E+01 -.647E+00 -.361E+03   0.375E-01 0.462E-01 -.937E-01   0.846E-04 0.151E-03 0.159E-04
   0.438E+02 -.110E+01 -.168E+04   -.441E+02 0.112E+01 0.168E+04   0.317E+00 -.121E-01 -.144E+01   -.229E-03 -.137E-03 0.182E-03
   0.707E+01 0.579E+01 -.211E+04   -.715E+01 -.579E+01 0.211E+04   0.758E-01 -.796E-02 0.933E+00   -.262E-03 0.243E-03 -.101E-03
   0.879E+01 0.893E+00 0.100E+04   -.885E+01 -.922E+00 -.100E+04   -.385E-01 -.721E-01 0.649E-01   0.182E-03 0.743E-03 0.555E-05
   0.165E+02 0.479E+01 -.928E+03   -.164E+02 -.476E+01 0.928E+03   -.958E-01 -.296E-01 0.246E-01   -.342E-03 0.633E-03 0.312E-03
   0.205E+02 0.492E+00 0.213E+04   -.205E+02 -.501E+00 -.212E+04   0.512E-01 0.541E-01 -.103E+01   0.870E-04 0.346E-03 -.747E-04
   -.250E+02 0.584E-01 0.170E+04   0.252E+02 -.831E-01 -.170E+04   0.293E-01 -.516E-02 0.845E+00   0.615E-03 -.111E-03 0.170E-03
   -.878E+01 0.100E+01 -.311E+03   0.894E+01 -.994E+00 0.311E+03   -.158E+00 -.495E-02 0.261E+00   0.387E-03 -.669E-03 -.135E-03
   -.477E+01 0.734E+01 0.367E+03   0.472E+01 -.737E+01 -.367E+03   0.185E-02 -.117E-01 -.168E+00   0.578E-03 -.411E-03 0.144E-03
   -.866E+01 -.962E+01 -.168E+04   0.849E+01 0.970E+01 0.168E+04   0.162E+00 -.822E-01 -.141E+01   0.353E-03 -.323E-03 -.310E-03
   -.595E+01 0.327E+02 -.206E+04   0.607E+01 -.339E+02 0.206E+04   -.123E+00 0.120E+01 0.929E+00   -.138E-04 0.128E-03 0.759E-04
   0.104E+02 -.107E+00 0.101E+04   -.104E+02 0.111E+00 -.101E+04   -.413E-01 -.571E-01 0.434E-01   0.127E-03 -.191E-03 -.144E-03
   -.215E+01 0.850E+00 -.887E+03   0.228E+01 -.847E+00 0.886E+03   -.132E+00 -.642E-02 0.219E+00   0.490E-03 -.635E-03 0.104E-05
   0.196E+02 0.679E+00 0.212E+04   -.196E+02 -.677E+00 -.212E+04   0.563E-01 0.141E-01 -.103E+01   -.162E-04 0.196E-03 0.128E-03
   -.250E+02 0.456E+00 0.169E+04   0.251E+02 -.493E+00 -.170E+04   -.969E-02 0.152E-01 0.709E+00   -.258E-03 0.541E-03 0.493E-04
   0.335E+01 -.159E+00 -.328E+03   -.319E+01 0.146E+00 0.327E+03   -.159E+00 0.137E-01 0.219E+00   -.611E-04 0.496E-03 0.351E-03
   -.401E+01 0.188E+01 0.358E+03   0.398E+01 -.189E+01 -.358E+03   -.149E-01 0.567E-01 -.143E+00   -.471E-03 0.885E-03 0.334E-03
   0.106E+02 -.179E+01 -.171E+04   -.108E+02 0.178E+01 0.171E+04   0.242E+00 0.129E-01 -.154E+01   -.245E-04 0.678E-03 0.168E-03
   -.426E+02 -.372E+00 -.212E+04   0.426E+02 0.368E+00 0.212E+04   -.209E-01 0.506E-02 0.846E+00   0.214E-03 -.525E-03 -.208E-03
   0.186E+01 0.178E+01 0.100E+04   -.196E+01 -.181E+01 -.101E+04   -.516E-01 -.783E-01 0.913E-01   -.276E-04 0.297E-03 0.266E-03
   -.131E+02 0.205E+01 -.934E+03   0.132E+02 -.208E+01 0.934E+03   -.103E+00 0.228E-01 0.314E-01   -.102E-03 0.116E-03 0.629E-04
   0.132E+02 0.770E-01 0.212E+04   -.132E+02 -.913E-01 -.212E+04   0.522E-01 0.539E-01 -.957E+00   0.161E-03 0.205E-03 0.269E-03
   -.188E+02 0.173E+00 0.169E+04   0.189E+02 -.182E+00 -.170E+04   0.299E-01 0.170E-01 0.716E+00   -.105E-03 0.220E-03 0.284E-03
   0.879E+01 -.176E+01 -.296E+03   -.847E+01 0.174E+01 0.296E+03   -.320E+00 0.256E-01 0.266E+00   -.433E-03 0.720E-03 -.445E-04
   0.520E+01 -.906E+00 0.363E+03   -.527E+01 0.891E+00 -.363E+03   0.923E-01 0.112E+00 -.160E+00   -.210E-03 0.725E-03 0.582E-04
   0.620E+02 0.209E+02 -.165E+04   -.624E+02 -.208E+02 0.165E+04   0.456E+00 -.281E-01 -.106E+01   -.475E-03 0.503E-03 0.932E-04
   0.151E+02 -.293E+00 -.211E+04   -.151E+02 0.222E+00 0.211E+04   -.631E-02 0.711E-01 0.106E+01   0.104E-03 -.453E-03 -.146E-03
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 -----------------------------------------------------------------------------------------------
   0.638E+01 0.100E+01 0.659E+02   0.583E-12 -.355E-11 0.568E-11   -.636E+01 -.998E+00 -.659E+02   -.759E-04 -.279E-03 0.242E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.79563      0.85618      1.19698         0.119868      0.000980     -0.688007
      4.47844      0.86375      4.78817        -0.000785     -0.000899     -0.000362
      2.37243     -0.54740      3.59093        -0.075339      0.024503      0.068042
      3.91022     -0.54961      7.26487         0.000510      0.003812     -0.001796
      1.40451      2.26180      8.20801         0.000730     -0.001791      0.000431
      0.25646      0.85618      2.39395        -0.098562     -0.099533     -0.219240
      1.92756      0.87579      5.92731        -0.000179     -0.002319      0.000784
      0.67965      2.25976      0.00000        -0.004832      0.045888      0.823635
      7.45078     -0.54740      1.19698         0.183858     -0.029971     -0.825996
      9.13822     -0.54115      4.78567         0.001289      0.000774      0.000633
      7.02758     -1.95098      3.59093        -0.043402     -0.038156      0.005343
      8.61937     -1.93027      7.27920        -0.005406     -0.000635     -0.001683
      6.05630      0.77116      8.20124         0.000409     -0.000091     -0.004844
      4.91160     -0.54740      2.39395        -0.098666     -0.053280     -0.239806
      6.60559     -0.53145      5.88926        -0.002376     -0.003302      0.005324
      5.33480      0.85618      0.00000         0.037083      0.016417      0.839676
     12.10592     -1.95098      1.19698         0.113047     -0.021379     -0.689247
     13.77406     -1.95040      4.79434         0.001410      0.000856      0.000529
     11.68273     -3.35456      3.59093        -0.045972      0.040652      0.048614
     13.24117     -3.34856      7.29255         0.000967      0.000088      0.001132
     10.72722     -0.53402      8.23256         0.000440      0.000373      0.000545
      9.56675     -1.95098      2.39395        -0.145505     -0.100739     -0.222844
     11.24126     -1.93535      5.94161        -0.001145      0.000393      0.000446
      9.98995     -0.54740      0.00000         0.012893      0.039815      0.859384
      2.79563      3.66334      1.19698         0.140013      0.007745     -0.680439
      4.48553      3.67474      4.78755         0.000832      0.001255      0.001188
      2.37243      2.25976      3.59093         0.016164      0.097996     -0.014246
      3.95500      2.27454      7.23094        -0.000317      0.001598      0.002165
      1.42201      5.06926      8.21544         0.001981     -0.000253      0.000863
      0.25646      3.66334      2.39395        -0.107526     -0.102897     -0.201263
      1.92707      3.68134      5.93407        -0.000375      0.000643      0.000575
      0.67965      5.06692      0.00000         0.032185      0.034342      0.860702
      7.45078      2.25976      1.19698         0.148585     -0.075107     -0.738966
      9.11395      2.26617      4.78824         0.000795     -0.001381      0.000230
      7.02758      0.85618      3.59093        -0.031128      0.169107     -0.059611
      8.60946      0.85629      7.26080        -0.000422     -0.000136     -0.000350
      6.05244      3.50825      8.40966         0.004570      0.033804      0.027106
      4.91160      2.25976      2.39395        -0.123422     -0.056124     -0.188207
      6.56259      2.31086      5.98820         0.000011      0.002834      0.004121
      5.33480      3.66334      0.00000         0.028628      0.013380      0.875911
     12.10592      0.85618      1.19698         0.071025      0.010023     -0.738161
     13.78095      0.86368      4.78941         0.000512     -0.000047      0.000275
     11.68273     -0.54740      3.59093         0.006624      0.054465      0.003756
     13.25463     -0.53330      7.27625        -0.001081     -0.000114      0.000360
     10.70891      2.26235      8.23105         0.000374      0.000129      0.000508
      9.56675      0.85618      2.39395        -0.123527     -0.056339     -0.203992
     11.24206      0.87524      5.93639        -0.000041      0.000645      0.000138
      9.98995      2.25976      0.00000         0.052216      0.026924      0.846229
      2.79563      6.47050      1.19698         0.116070      0.002108     -0.687160
      4.48801      6.46612      4.78809        -0.001657      0.000936      0.000764
      2.37243      5.06692      3.59093         0.021131      0.051863      0.007105
      4.00813      5.07267      7.27188        -0.000816     -0.000793      0.002455
      1.40064      7.86932      8.20718         0.000829     -0.000716     -0.000707
      0.25646      6.47050      2.39395        -0.099624     -0.070866     -0.208262
      1.92537      6.47612      5.93542         0.002311      0.001057      0.000298
      0.67965      7.87408      0.00000         0.008518     -0.027037      0.859260
      7.45078      5.06692      1.19698         0.124920      0.019068     -0.692034
      9.08640      5.07038      4.80218        -0.000584     -0.000235      0.001268
      7.02758      3.66334      3.59093        -0.122273      0.175905      0.298837
      8.60210      3.66258      7.26325         0.001338      0.000547     -0.003112
      6.04666      6.61136      8.39578         0.182508     -0.056437      1.337157
      4.91160      5.06692      2.39395        -0.119724     -0.083372     -0.219532
      6.53327      5.08995      6.10286         0.001355     -0.001070      0.006005
      5.33480      6.47050      0.00000         0.023208      0.048019      0.872961
     12.10592      3.66334      1.19698         0.091664     -0.009501     -0.728961
     13.77139      3.67499      4.79574        -0.000112     -0.000145      0.000262
     11.68273      2.25976      3.59093        -0.053893      0.042452      0.016496
     13.24134      2.27119      7.28155         0.002080      0.000008      0.000887
     10.69001      5.06954      8.23289         0.002062     -0.000699      0.000991
      9.56675      3.66334      2.39395        -0.123385     -0.056439     -0.152738
     11.22707      3.68239      5.93783        -0.001327      0.000066      0.000189
      9.98995      5.06692      0.00000         0.046088      0.025759      0.831355
      2.79563      9.27766      1.19698         0.139585     -0.014551     -0.661316
      4.47850      9.28807      4.78598        -0.001022     -0.002728      0.001453
      2.37243      7.87408      3.59093        -0.017087      0.033899      0.082978
      3.95250      7.87257      7.22325        -0.000700     -0.001250      0.008507
      1.38425     10.68552      8.20907         0.000807      0.000201      0.001265
      0.25646      9.27766      2.39395        -0.081423     -0.059110     -0.207046
      1.91601      9.28701      5.93357         0.000696      0.001591     -0.002669
      0.67965     10.68124      0.00000         0.040953      0.041472      0.852742
      7.45078      7.87408      1.19698         0.140045      0.075754     -0.768679
      9.11444      7.88229      4.78931        -0.001507     -0.000382      0.002225
      7.02758      6.47050      3.59093        -0.118316     -0.091890      0.340398
      8.60792      6.50450      7.25526        -0.010061     -0.001683      0.008335
      6.06449      9.36448      8.20110        -0.000262     -0.034450      0.015923
      4.91160      7.87408      2.39395        -0.095035     -0.123137     -0.232147
      6.56025      7.86547      5.98479        -0.002602     -0.008584      0.006000
      5.33480      9.27766      0.00000         0.041906      0.036695      0.845509
     12.10592      6.47050      1.19698         0.108016      0.008006     -0.718884
     13.77086      6.47815      4.79861         0.000161     -0.002034      0.001867
     11.68273      5.06692      3.59093        -0.120627      0.089684      0.046946
     13.23198      5.07693      7.30480         0.000055     -0.001516      0.001241
     10.71653      7.88726      8.24037        -0.000243     -0.001655     -0.000887
      9.56675      6.47050      2.39395        -0.072764     -0.114595     -0.113537
     11.22471      6.48352      5.94211         0.002327      0.001817     -0.002447
      9.98995      7.87408      0.00000         0.028960      0.059614      0.826674
      6.28758      3.65001     10.18123         0.000976      0.050844     -0.020467
      6.24806      6.51874     10.22454        -0.150536      0.012562     -1.417353
 -----------------------------------------------------------------------------------
    total drift:                                0.019380      0.002296      0.011399
  FORCES: max atom, RMS     1.425380    0.144092
  Number: max atom                98
  FORCE total and by dimension    1.426434    1.417353


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -555.16300326 eV

  energy  without entropy=     -555.09183704  energy(sigma->0) =     -555.13928119
 
 d Force =-0.3854154E-01[-0.702E-01,-0.684E-02]  d Energy =-0.3943848E-01 0.897E-03
 d Force = 0.6480630E+02[ 0.643E+02, 0.654E+02]  d Ewald  = 0.6480958E+02-0.328E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.2690: real time    0.2824


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:   6/  6
  Displacement:        1/  2
  Total:              11/ 12
  Warning from LATTYP: Monoclinic adjustement (A1->A3, A2->A1, A3->A2)!
  Warning from LATTYP: Got some problem with cell dimensions!
  Tried to take original basis but could not verify dimensions!
  LATTYP: Found a simple monoclinic cell.
 ALAT       =    15.6296026899
 B/A-ratio  =     1.1758992359
 C/A-ratio  =     1.7960530202
 COS(beta)  =    -0.9339475705
  
  Lattice vectors:
  
 A1 = ( -13.9654422400,  -7.0178987800,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000, -18.3788378600)
 A3 = (  27.9308844800,   2.8071595100,   0.0000000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


Analysis of constrained symmetry for selective dynamics:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The constrained configuration has the point symmetry C_1 .
 
 KPOINTS: mesh auto                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      2 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.000000  0.500000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.013426  0.044529  0.000000      1.000000
 
    WAVPRE:  cpu time    0.0670: real time    0.0668
 FEWALD executed in parallel
    FEWALD:  cpu time    0.0050: real time    0.0045
    ORTHCH:  cpu time    4.6193: real time    4.6196
     LOOP+:  cpu time  649.1713: real time  649.7068


----------------------------------------- Iteration   13(   1)  ---------------------------------------


    POTLOK:  cpu time    0.2430: real time    0.2424
    SETDIJ:  cpu time    0.0270: real time    0.0269
     EDDAV:  cpu time   37.9082: real time   37.9117
       DOS:  cpu time    0.0010: real time    0.0009
    CHARGE:  cpu time    1.5368: real time    1.5370
    MIXING:  cpu time    0.0110: real time    0.0113
    --------------------------------------------
      LOOP:  cpu time   39.7290: real time   39.7344

 eigenvalue-minimisations  :  2424
 total energy-change (2. order) : 0.2118511E-01  (-0.5433770E+01)
 number of electron     971.9999921 magnetization 
 augmentation part      302.1063466 magnetization 

  free energy =  -0.555141817350E+03  energy without entropy=  -0.555066381815E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   13(   2)  ---------------------------------------


    POTLOK:  cpu time    0.2420: real time    0.2420
    SETDIJ:  cpu time    0.0280: real time    0.0279
    EDDIAG:  cpu time    6.9219: real time    6.9223
  RMM-DIIS:  cpu time   12.8630: real time   12.8649
    ORTHCH:  cpu time    2.4706: real time    2.4701
       DOS:  cpu time    0.0010: real time    0.0012
    CHARGE:  cpu time    1.3328: real time    1.3329
    MIXING:  cpu time    0.0110: real time    0.0112
    --------------------------------------------
      LOOP:  cpu time   23.8704: real time   23.8742

 eigenvalue-minimisations  :  2416
 total energy-change (2. order) :-0.1359607E+01  (-0.1724548E+00)
 number of electron     971.9999916 magnetization 
 augmentation part      301.8437969 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1593
  0.1593

  free energy =  -0.556501424156E+03  energy without entropy=  -0.556478712871E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   13(   3)  ---------------------------------------


    POTLOK:  cpu time    0.2160: real time    0.2156
    SETDIJ:  cpu time    0.0250: real time    0.0253
    EDDIAG:  cpu time    6.1511: real time    6.1512
  RMM-DIIS:  cpu time   12.7641: real time   12.7659
    ORTHCH:  cpu time    2.4536: real time    2.4534
       DOS:  cpu time    0.0010: real time    0.0008
    CHARGE:  cpu time    1.2668: real time    1.2815
    MIXING:  cpu time    0.0130: real time    0.0138
    --------------------------------------------
      LOOP:  cpu time   22.8915: real time   22.9218

 eigenvalue-minimisations  :  2415
 total energy-change (2. order) : 0.9718624E+00  (-0.2468470E-01)
 number of electron     971.9999915 magnetization 
 augmentation part      302.0678357 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.1220
  0.1367  0.1072

  free energy =  -0.555529561765E+03  energy without entropy=  -0.555458290363E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   13(   4)  ---------------------------------------


    POTLOK:  cpu time    0.2190: real time    0.2189
    SETDIJ:  cpu time    0.0260: real time    0.0252
    EDDIAG:  cpu time    6.5770: real time    6.5775
  RMM-DIIS:  cpu time   16.2125: real time   16.2144
    ORTHCH:  cpu time    2.8026: real time    2.8027
       DOS:  cpu time    0.0020: real time    0.0018
    CHARGE:  cpu time    1.5378: real time    1.5383
    MIXING:  cpu time    0.0130: real time    0.0132
    --------------------------------------------
      LOOP:  cpu time   27.3908: real time   27.4043

 eigenvalue-minimisations  :  2483
 total energy-change (2. order) : 0.3502714E+00  (-0.7739450E-02)
 number of electron     971.9999919 magnetization 
 augmentation part      302.0399323 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2258
  0.3486  0.2604  0.0685

  free energy =  -0.555179290372E+03  energy without entropy=  -0.555112359988E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   13(   5)  ---------------------------------------


    POTLOK:  cpu time    0.2380: real time    0.2384
    SETDIJ:  cpu time    0.0260: real time    0.0259
    EDDIAG:  cpu time    6.9569: real time    6.9575
  RMM-DIIS:  cpu time   15.9776: real time   15.9795
    ORTHCH:  cpu time    2.7916: real time    2.7914
       DOS:  cpu time    0.0020: real time    0.0016
    CHARGE:  cpu time    1.5208: real time    1.5216
    MIXING:  cpu time    0.0140: real time    0.0132
    --------------------------------------------
      LOOP:  cpu time   27.5288: real time   27.5426

 eigenvalue-minimisations  :  2487
 total energy-change (2. order) :-0.1071576E-01  (-0.2913421E-02)
 number of electron     971.9999920 magnetization 
 augmentation part      302.0285987 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.2859
  0.7472  0.2225  0.0668  0.1070

  free energy =  -0.555190006136E+03  energy without entropy=  -0.555119997249E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   13(   6)  ---------------------------------------


    POTLOK:  cpu time    0.2420: real time    0.2417
    SETDIJ:  cpu time    0.0260: real time    0.0269
    EDDIAG:  cpu time    6.9189: real time    6.9197
  RMM-DIIS:  cpu time   13.8519: real time   13.8534
    ORTHCH:  cpu time    2.3006: real time    2.3006
       DOS:  cpu time    0.0010: real time    0.0009
    CHARGE:  cpu time    1.4268: real time    1.4273
    MIXING:  cpu time    0.0120: real time    0.0113
    --------------------------------------------
      LOOP:  cpu time   24.7802: real time   24.7963

 eigenvalue-minimisations  :  2426
 total energy-change (2. order) : 0.1951782E-01  (-0.1831082E-02)
 number of electron     971.9999919 magnetization 
 augmentation part      302.0218292 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.3350
  1.0595  0.2425  0.2131  0.0663  0.0934

  free energy =  -0.555170488319E+03  energy without entropy=  -0.555101393846E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   13(   7)  ---------------------------------------


    POTLOK:  cpu time    0.2230: real time    0.2230
    SETDIJ:  cpu time    0.0250: real time    0.0248
    EDDIAG:  cpu time    6.3090: real time    6.3097
  RMM-DIIS:  cpu time   13.0590: real time   13.0604
    ORTHCH:  cpu time    2.4296: real time    2.4296
       DOS:  cpu time    0.0020: real time    0.0016
    CHARGE:  cpu time    1.2008: real time    1.2011
    MIXING:  cpu time    0.0130: real time    0.0130
    --------------------------------------------
      LOOP:  cpu time   23.2615: real time   23.2761

 eigenvalue-minimisations  :  2420
 total energy-change (2. order) : 0.1063434E-01  (-0.8322309E-03)
 number of electron     971.9999919 magnetization 
 augmentation part      302.0702235 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4135
  1.5246  0.4102  0.2223  0.1662  0.0663  0.0913

  free energy =  -0.555159853983E+03  energy without entropy=  -0.555084525089E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   13(   8)  ---------------------------------------


    POTLOK:  cpu time    0.2270: real time    0.2266
    SETDIJ:  cpu time    0.0250: real time    0.0248
    EDDIAG:  cpu time    6.2091: real time    6.2095
  RMM-DIIS:  cpu time   15.7126: real time   15.7143
    ORTHCH:  cpu time    2.7986: real time    2.7989
       DOS:  cpu time    0.0020: real time    0.0016
    CHARGE:  cpu time    1.5268: real time    1.5276
    MIXING:  cpu time    0.0140: real time    0.0146
    --------------------------------------------
      LOOP:  cpu time   26.5170: real time   26.5323

 eigenvalue-minimisations  :  2435
 total energy-change (2. order) : 0.2805168E-03  (-0.4874737E-03)
 number of electron     971.9999920 magnetization 
 augmentation part      302.0290903 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4567
  1.9776  0.4978  0.2360  0.1928  0.0663  0.0909  0.1359

  free energy =  -0.555159573466E+03  energy without entropy=  -0.555088843880E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   13(   9)  ---------------------------------------


    POTLOK:  cpu time    0.2360: real time    0.2360
    SETDIJ:  cpu time    0.0260: real time    0.0268
    EDDIAG:  cpu time    6.9609: real time    6.9607
  RMM-DIIS:  cpu time   15.8806: real time   15.8822
    ORTHCH:  cpu time    2.8086: real time    2.8088
       DOS:  cpu time    0.0010: real time    0.0012
    CHARGE:  cpu time    1.5258: real time    1.5254
    MIXING:  cpu time    0.0140: real time    0.0138
    --------------------------------------------
      LOOP:  cpu time   27.4538: real time   27.4697

 eigenvalue-minimisations  :  2457
 total energy-change (2. order) : 0.2764053E-02  (-0.3571522E-03)
 number of electron     971.9999920 magnetization 
 augmentation part      302.0539976 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4805
  2.2210  0.5746  0.3604  0.2226  0.1821  0.0663  0.0907  0.1266

  free energy =  -0.555156809413E+03  energy without entropy=  -0.555084200398E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   13(  10)  ---------------------------------------


    POTLOK:  cpu time    0.2380: real time    0.2379
    SETDIJ:  cpu time    0.0270: real time    0.0275
    EDDIAG:  cpu time    6.9020: real time    6.9024
  RMM-DIIS:  cpu time   14.1998: real time   14.2009
    ORTHCH:  cpu time    2.3436: real time    2.3438
       DOS:  cpu time    0.0010: real time    0.0013
    CHARGE:  cpu time    1.4208: real time    1.4208
    MIXING:  cpu time    0.0130: real time    0.0131
    --------------------------------------------
      LOOP:  cpu time   25.1462: real time   25.1604

 eigenvalue-minimisations  :  2424
 total energy-change (2. order) : 0.6445594E-03  (-0.1685178E-03)
 number of electron     971.9999919 magnetization 
 augmentation part      302.0513847 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4786
  2.2424  0.7058  0.4682  0.2388  0.2080  0.0663  0.1645  0.0907  0.1228

  free energy =  -0.555156164854E+03  energy without entropy=  -0.555083990913E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   13(  11)  ---------------------------------------


    POTLOK:  cpu time    0.2230: real time    0.2229
    SETDIJ:  cpu time    0.0250: real time    0.0245
    EDDIAG:  cpu time    6.3080: real time    6.3092
  RMM-DIIS:  cpu time   13.1720: real time   13.1725
    ORTHCH:  cpu time    2.4406: real time    2.4411
       DOS:  cpu time    0.0010: real time    0.0013
    CHARGE:  cpu time    1.1768: real time    1.1770
    MIXING:  cpu time    0.0150: real time    0.0145
    --------------------------------------------
      LOOP:  cpu time   23.3614: real time   23.3770

 eigenvalue-minimisations  :  2434
 total energy-change (2. order) :-0.3515383E-04  (-0.5333486E-04)
 number of electron     971.9999920 magnetization 
 augmentation part      302.0460385 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4594
  2.2223  0.8289  0.5017  0.2658  0.2149  0.1743  0.0663  0.1270  0.0907  0.1026

  free energy =  -0.555156200007E+03  energy without entropy=  -0.555083158817E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   13(  12)  ---------------------------------------


    POTLOK:  cpu time    0.2130: real time    0.2129
    SETDIJ:  cpu time    0.0270: real time    0.0267
    EDDIAG:  cpu time    6.2371: real time    6.2381
  RMM-DIIS:  cpu time   15.4926: real time   15.4940
    ORTHCH:  cpu time    2.7916: real time    2.7927
       DOS:  cpu time    0.0010: real time    0.0019
    CHARGE:  cpu time    1.5298: real time    1.5292
    MIXING:  cpu time    0.0180: real time    0.0186
    --------------------------------------------
      LOOP:  cpu time   26.3120: real time   26.3288

 eigenvalue-minimisations  :  2413
 total energy-change (2. order) : 0.7172614E-03  (-0.2556457E-04)
 number of electron     971.9999919 magnetization 
 augmentation part      302.0476713 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4518
  2.1914  0.9368  0.5322  0.3386  0.2155  0.2155  0.1676  0.0663  0.1238  0.0905
  0.0915

  free energy =  -0.555155482746E+03  energy without entropy=  -0.555083160672E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   13(  13)  ---------------------------------------


    POTLOK:  cpu time    0.2340: real time    0.2342
    SETDIJ:  cpu time    0.0250: real time    0.0254
    EDDIAG:  cpu time    6.9419: real time    6.9421
  RMM-DIIS:  cpu time   15.5066: real time   15.5077
    ORTHCH:  cpu time    2.7746: real time    2.7752
       DOS:  cpu time    0.0020: real time    0.0019
    CHARGE:  cpu time    1.5218: real time    1.5215
    MIXING:  cpu time    0.0160: real time    0.0159
    --------------------------------------------
      LOOP:  cpu time   27.0229: real time   27.0374

 eigenvalue-minimisations  :  2411
 total energy-change (2. order) : 0.1249826E-03  (-0.1108684E-04)
 number of electron     971.9999919 magnetization 
 augmentation part      302.0485908 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.4756
  2.1774  1.1770  0.6830  0.4581  0.2713  0.2142  0.1934  0.1618  0.0663  0.1240
  0.0907  0.0901

  free energy =  -0.555155357763E+03  energy without entropy=  -0.555082831508E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   13(  14)  ---------------------------------------


    POTLOK:  cpu time    0.2430: real time    0.2435
    SETDIJ:  cpu time    0.0300: real time    0.0297
    EDDIAG:  cpu time    6.9000: real time    6.9007
  RMM-DIIS:  cpu time   12.6551: real time   12.6572
    ORTHCH:  cpu time    2.5046: real time    2.5042
       DOS:  cpu time    0.0030: real time    0.0027
    CHARGE:  cpu time    1.4218: real time    1.4228
    MIXING:  cpu time    0.0160: real time    0.0160
    --------------------------------------------
      LOOP:  cpu time   23.7734: real time   23.7904

 eigenvalue-minimisations  :  2408
 total energy-change (2. order) :-0.3882602E-04  (-0.5429101E-05)
 number of electron     971.9999919 magnetization 
 augmentation part      302.0479486 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5176
  2.2112  1.7469  0.8196  0.4846  0.3214  0.2213  0.2213  0.0663  0.1749  0.1568
  0.1238  0.0907  0.0900

  free energy =  -0.555155396589E+03  energy without entropy=  -0.555083308710E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   13(  15)  ---------------------------------------


    POTLOK:  cpu time    0.2080: real time    0.2075
    SETDIJ:  cpu time    0.0260: real time    0.0260
    EDDIAG:  cpu time    6.0171: real time    6.0182
  RMM-DIIS:  cpu time   12.6691: real time   12.6694
    ORTHCH:  cpu time    2.4686: real time    2.4692
       DOS:  cpu time    0.0020: real time    0.0017
    CHARGE:  cpu time    1.4338: real time    1.4344
    MIXING:  cpu time    0.0190: real time    0.0191
    --------------------------------------------
      LOOP:  cpu time   22.8445: real time   22.8615

 eigenvalue-minimisations  :  2401
 total energy-change (2. order) :-0.4793331E-04  (-0.3479008E-05)
 number of electron     971.9999919 magnetization 
 augmentation part      302.0491809 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5430
  2.3609  2.0250  0.8769  0.5032  0.4404  0.2664  0.2314  0.0663  0.2025  0.1729
  0.1523  0.1237  0.0907  0.0900

  free energy =  -0.555155444523E+03  energy without entropy=  -0.555082991109E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   13(  16)  ---------------------------------------


    POTLOK:  cpu time    0.2130: real time    0.2130
    SETDIJ:  cpu time    0.0260: real time    0.0257
    EDDIAG:  cpu time    6.6030: real time    6.6036
  RMM-DIIS:  cpu time   15.2727: real time   15.2748
    ORTHCH:  cpu time    2.7936: real time    2.7942
       DOS:  cpu time    0.0020: real time    0.0017
    CHARGE:  cpu time    1.5428: real time    1.5428
    MIXING:  cpu time    0.0200: real time    0.0203
    --------------------------------------------
      LOOP:  cpu time   26.4750: real time   26.4929

 eigenvalue-minimisations  :  2401
 total energy-change (2. order) :-0.3716802E-04  (-0.2144905E-05)
 number of electron     971.9999919 magnetization 
 augmentation part      302.0490296 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5544
  2.4003  2.1539  0.9124  0.6895  0.4786  0.3205  0.2401  0.2297  0.0663  0.1967
  0.1716  0.1514  0.1237  0.0907  0.0900

  free energy =  -0.555155481691E+03  energy without entropy=  -0.555083064040E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   13(  17)  ---------------------------------------


    POTLOK:  cpu time    0.2380: real time    0.2393
    SETDIJ:  cpu time    0.0270: real time    0.0274
    EDDIAG:  cpu time    6.9399: real time    6.9401
  RMM-DIIS:  cpu time   14.9237: real time   14.9251
    ORTHCH:  cpu time    2.7846: real time    2.7852
       DOS:  cpu time    0.0010: real time    0.0012
    CHARGE:  cpu time    1.5248: real time    1.5253
    MIXING:  cpu time    0.0210: real time    0.0208
    --------------------------------------------
      LOOP:  cpu time   26.4610: real time   26.4774

 eigenvalue-minimisations  :  2362
 total energy-change (2. order) :-0.3709814E-04  (-0.9063729E-06)
 number of electron     971.9999919 magnetization 
 augmentation part      302.0484775 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5549
  2.3193  2.3193  0.9031  0.9031  0.4760  0.3758  0.2496  0.2496  0.0663  0.1962
  0.1962  0.1683  0.1513  0.1237  0.0900  0.0907

  free energy =  -0.555155518789E+03  energy without entropy=  -0.555083208315E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   13(  18)  ---------------------------------------


    POTLOK:  cpu time    0.2360: real time    0.2358
    SETDIJ:  cpu time    0.0250: real time    0.0255
    EDDIAG:  cpu time    6.9070: real time    6.9068
  RMM-DIIS:  cpu time    9.0256: real time    9.0272
    ORTHCH:  cpu time    2.3456: real time    2.3458
       DOS:  cpu time    0.0020: real time    0.0013
    CHARGE:  cpu time    1.4408: real time    1.4412
    MIXING:  cpu time    0.0190: real time    0.0185
    --------------------------------------------
      LOOP:  cpu time   20.0010: real time   20.0164

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.3378189E-04  (-0.3956804E-06)
 number of electron     971.9999919 magnetization 
 augmentation part      302.0481173 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5627
  2.3726  2.3726  1.0110  1.0110  0.4727  0.4727  0.2826  0.2826  0.0663  0.2105
  0.2105  0.1714  0.1740  0.1509  0.1237  0.0907  0.0900

  free energy =  -0.555155552571E+03  energy without entropy=  -0.555083222030E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   13(  19)  ---------------------------------------


    POTLOK:  cpu time    0.2200: real time    0.2202
    SETDIJ:  cpu time    0.0250: real time    0.0246
    EDDIAG:  cpu time    6.2321: real time    6.2323
  RMM-DIIS:  cpu time    8.9326: real time    8.9333
    ORTHCH:  cpu time    2.4826: real time    2.4834
       DOS:  cpu time    0.0010: real time    0.0009
    CHARGE:  cpu time    1.3888: real time    1.3891
    MIXING:  cpu time    0.0210: real time    0.0215
    --------------------------------------------
      LOOP:  cpu time   19.3041: real time   19.3182

 eigenvalue-minimisations  :  1643
 total energy-change (2. order) :-0.4538837E-04  (-0.3719352E-06)
 number of electron     971.9999919 magnetization 
 augmentation part      302.0481594 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5842
  2.4838  2.4838  1.2709  1.0889  0.5624  0.5014  0.3333  0.2857  0.0663  0.2248
  0.2248  0.0907  0.0900  0.1237  0.1954  0.1509  0.1738  0.1651

  free energy =  -0.555155597959E+03  energy without entropy=  -0.555083261353E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   13(  20)  ---------------------------------------


    POTLOK:  cpu time    0.2220: real time    0.2217
    SETDIJ:  cpu time    0.0240: real time    0.0239
    EDDIAG:  cpu time    6.0271: real time    6.0281
  RMM-DIIS:  cpu time   11.9742: real time   11.9745
    ORTHCH:  cpu time    2.8026: real time    2.8035
       DOS:  cpu time    0.0010: real time    0.0020
    CHARGE:  cpu time    1.5218: real time    1.5221
    MIXING:  cpu time    0.0220: real time    0.0220
    --------------------------------------------
      LOOP:  cpu time   22.5966: real time   22.6103

 eigenvalue-minimisations  :  1930
 total energy-change (2. order) :-0.6460988E-04  (-0.5953181E-06)
 number of electron     971.9999919 magnetization 
 augmentation part      302.0483744 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6201
  2.9420  2.5158  1.6624  1.0521  0.6790  0.4822  0.4040  0.3040  0.0663  0.2631
  0.0907  0.0900  0.2227  0.2104  0.1237  0.1903  0.1720  0.1509  0.1603

  free energy =  -0.555155662569E+03  energy without entropy=  -0.555083336649E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   13(  21)  ---------------------------------------


    POTLOK:  cpu time    0.2380: real time    0.2382
    SETDIJ:  cpu time    0.0270: real time    0.0277
    EDDIAG:  cpu time    6.9499: real time    6.9497
  RMM-DIIS:  cpu time   11.9182: real time   11.9199
    ORTHCH:  cpu time    2.8036: real time    2.8036
       DOS:  cpu time    0.0020: real time    0.0013
    CHARGE:  cpu time    1.5148: real time    1.5148
    MIXING:  cpu time    0.0220: real time    0.0225
    --------------------------------------------
      LOOP:  cpu time   23.4764: real time   23.4918

 eigenvalue-minimisations  :  1863
 total energy-change (2. order) :-0.5808880E-04  (-0.5812370E-06)
 number of electron     971.9999919 magnetization 
 augmentation part      302.0484448 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6440
  3.5007  2.4714  1.8350  1.0393  0.7798  0.4776  0.4776  0.3168  0.2897  0.0663
  0.2305  0.2305  0.0907  0.0900  0.1237  0.1991  0.1855  0.1688  0.1505  0.1560

  free energy =  -0.555155720658E+03  energy without entropy=  -0.555083386597E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   13(  22)  ---------------------------------------


    POTLOK:  cpu time    0.2370: real time    0.2388
    SETDIJ:  cpu time    0.0270: real time    0.0268
    EDDIAG:  cpu time    6.9149: real time    6.9159
  RMM-DIIS:  cpu time    9.9995: real time   10.0000
    ORTHCH:  cpu time    2.7926: real time    2.7933
       DOS:  cpu time    0.0020: real time    0.0015
    CHARGE:  cpu time    1.5068: real time    1.5070
    MIXING:  cpu time    0.0220: real time    0.0219
    --------------------------------------------
      LOOP:  cpu time   21.5017: real time   21.5184

 eigenvalue-minimisations  :  1539
 total energy-change (2. order) :-0.3040495E-04  (-0.2726823E-06)
 number of electron     971.9999919 magnetization 
 augmentation part      302.0485111 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6616
  3.8774  2.4762  1.9214  0.9883  0.9883  0.5209  0.5209  0.3641  0.3220  0.0663
  0.2568  0.2334  0.0907  0.0900  0.2042  0.2042  0.1237  0.1739  0.1691  0.1506
  0.1520

  free energy =  -0.555155751063E+03  energy without entropy=  -0.555083394045E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   13(  23)  ---------------------------------------


    POTLOK:  cpu time    0.1900: real time    0.1904
    SETDIJ:  cpu time    0.0230: real time    0.0227
    EDDIAG:  cpu time    5.7141: real time    5.7149
  RMM-DIIS:  cpu time    8.6307: real time    8.6321
    ORTHCH:  cpu time    2.4676: real time    2.4673
       DOS:  cpu time    0.0010: real time    0.0013
    CHARGE:  cpu time    1.2638: real time    1.2645
    MIXING:  cpu time    0.0190: real time    0.0195
    --------------------------------------------
      LOOP:  cpu time   18.3122: real time   18.3260

 eigenvalue-minimisations  :  1448
 total energy-change (2. order) :-0.1987731E-04  (-0.1567476E-06)
 number of electron     971.9999919 magnetization 
 augmentation part      302.0484139 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.6855
  4.2232  2.5094  1.9940  1.1330  1.1330  0.6152  0.5188  0.4377  0.3346  0.2879
  0.0663  0.2523  0.0907  0.0900  0.2233  0.1237  0.2089  0.1963  0.1736  0.1674
  0.1517  0.1499

  free energy =  -0.555155770940E+03  energy without entropy=  -0.555083431105E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   13(  24)  ---------------------------------------


    POTLOK:  cpu time    0.1970: real time    0.1964
    SETDIJ:  cpu time    0.0220: real time    0.0221
    EDDIAG:  cpu time    6.3250: real time    6.3255
  RMM-DIIS:  cpu time    7.9398: real time    7.9410
    ORTHCH:  cpu time    2.4416: real time    2.4411
       DOS:  cpu time    0.0010: real time    0.0012
    CHARGE:  cpu time    1.4038: real time    1.4040
    MIXING:  cpu time    0.0230: real time    0.0235
    --------------------------------------------
      LOOP:  cpu time   18.3552: real time   18.3693

 eigenvalue-minimisations  :  1434
 total energy-change (2. order) :-0.1756535E-04  (-0.1378599E-06)
 number of electron     971.9999919 magnetization 
 augmentation part      302.0483780 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7037
  4.5746  2.5494  2.0484  1.4306  1.0796  0.6975  0.5303  0.4742  0.3535  0.3271
  0.0663  0.0907  0.0900  0.2549  0.2421  0.2115  0.2115  0.1237  0.1888  0.1733
  0.1660  0.1515  0.1494

  free energy =  -0.555155788505E+03  energy without entropy=  -0.555083453295E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   13(  25)  ---------------------------------------


    POTLOK:  cpu time    0.2080: real time    0.2076
    SETDIJ:  cpu time    0.0210: real time    0.0207
    EDDIAG:  cpu time    6.6380: real time    6.6580
  RMM-DIIS:  cpu time    9.2436: real time    9.2445
    ORTHCH:  cpu time    2.8016: real time    2.8016
       DOS:  cpu time    0.0020: real time    0.0016
    CHARGE:  cpu time    1.5238: real time    1.5243
    MIXING:  cpu time    0.0330: real time    0.0326
    --------------------------------------------
      LOOP:  cpu time   20.4719: real time   20.5040

 eigenvalue-minimisations  :  1428
 total energy-change (2. order) :-0.1342717E-04  (-0.1206829E-06)
 number of electron     971.9999919 magnetization 
 augmentation part      302.0482723 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7252
  5.0063  2.5767  2.0928  1.6010  1.0896  0.8350  0.5818  0.4841  0.4268  0.3450
  0.0663  0.2805  0.2637  0.0907  0.0900  0.2187  0.2187  0.1237  0.1979  0.1803
  0.1703  0.1640  0.1512  0.1492

  free energy =  -0.555155801933E+03  energy without entropy=  -0.555083471383E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   13(  26)  ---------------------------------------


    POTLOK:  cpu time    0.2420: real time    0.2421
    SETDIJ:  cpu time    0.0280: real time    0.0280
    EDDIAG:  cpu time    6.9149: real time    6.9154
  RMM-DIIS:  cpu time    8.9876: real time    8.9888
    ORTHCH:  cpu time    2.7826: real time    2.7828
       DOS:  cpu time    0.0020: real time    0.0015
    CHARGE:  cpu time    1.5228: real time    1.5233
    MIXING:  cpu time    0.0300: real time    0.0297
    --------------------------------------------
      LOOP:  cpu time   20.5099: real time   20.5249

 eigenvalue-minimisations  :  1390
 total energy-change (2. order) :-0.9409880E-05  (-0.1010917E-06)
 number of electron     971.9999919 magnetization 
 augmentation part      302.0482953 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7415
  5.4265  2.5940  2.1642  1.7292  1.1331  0.9660  0.6164  0.4848  0.4730  0.3519
  0.3030  0.0663  0.2649  0.0907  0.0900  0.2338  0.2232  0.1237  0.2092  0.1939
  0.1745  0.1677  0.1572  0.1511  0.1482

  free energy =  -0.555155811342E+03  energy without entropy=  -0.555083481405E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   13(  27)  ---------------------------------------


    POTLOK:  cpu time    0.2430: real time    0.2435
    SETDIJ:  cpu time    0.0280: real time    0.0271
    EDDIAG:  cpu time    6.7100: real time    6.7109
  RMM-DIIS:  cpu time    6.8020: real time    6.8028
    ORTHCH:  cpu time    2.5066: real time    2.5069
       DOS:  cpu time    0.0020: real time    0.0012
    CHARGE:  cpu time    1.3918: real time    1.3922
    MIXING:  cpu time    0.0270: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time   17.7103: real time   17.7253

 eigenvalue-minimisations  :  1324
 total energy-change (2. order) :-0.5350521E-05  (-0.6993202E-07)
 number of electron     971.9999919 magnetization 
 augmentation part      302.0482775 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7485
  5.6794  2.6034  2.2526  1.7574  1.2121  0.9993  0.6430  0.5276  0.4863  0.4026
  0.3460  0.0663  0.2872  0.2624  0.0907  0.0900  0.2221  0.2221  0.1237  0.2020
  0.1929  0.1731  0.1675  0.1531  0.1507  0.1466

  free energy =  -0.555155816693E+03  energy without entropy=  -0.555083487026E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   13(  28)  ---------------------------------------


    POTLOK:  cpu time    0.2270: real time    0.2273
    SETDIJ:  cpu time    0.0260: real time    0.0256
    EDDIAG:  cpu time    6.5760: real time    6.5761
  RMM-DIIS:  cpu time    8.0228: real time    8.0237
    ORTHCH:  cpu time    2.6266: real time    2.6270
       DOS:  cpu time    0.0020: real time    0.0018
    CHARGE:  cpu time    1.4648: real time    1.4653
    MIXING:  cpu time    0.0280: real time    0.0273
    --------------------------------------------
      LOOP:  cpu time   18.9741: real time   18.9892

 eigenvalue-minimisations  :  1208
 total energy-change (2. order) :-0.3244655E-05  (-0.4998598E-07)
 number of electron     971.9999919 magnetization 
 augmentation part      302.0483152 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7800
  6.0520  2.7578  2.4214  1.8217  1.3418  1.0062  0.8992  0.6275  0.4750  0.4750
  0.3581  0.3091  0.0663  0.2729  0.2518  0.0907  0.0900  0.2255  0.1237  0.2126
  0.2034  0.1894  0.1733  0.1670  0.1527  0.1505  0.1458

  free energy =  -0.555155819938E+03  energy without entropy=  -0.555083485254E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   13(  29)  ---------------------------------------


    POTLOK:  cpu time    0.2280: real time    0.2279
    SETDIJ:  cpu time    0.0260: real time    0.0256
    EDDIAG:  cpu time    6.5260: real time    6.5270
  RMM-DIIS:  cpu time    8.3787: real time    8.3796
    ORTHCH:  cpu time    2.6126: real time    2.6122
       DOS:  cpu time    0.0010: real time    0.0014
    CHARGE:  cpu time    1.4698: real time    1.4692
    MIXING:  cpu time    0.0310: real time    0.0316
    --------------------------------------------
      LOOP:  cpu time   19.2731: real time   19.2872

 eigenvalue-minimisations  :  1265
 total energy-change (2. order) :-0.3534864E-05  (-0.6582776E-07)
 number of electron     971.9999919 magnetization 
 augmentation part      302.0483099 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7981
  6.3715  3.0439  2.4767  1.8613  1.4886  1.0480  1.0136  0.6343  0.4818  0.4818
  0.3674  0.3305  0.0663  0.2898  0.2596  0.0907  0.0900  0.2306  0.1237  0.2164
  0.2101  0.1965  0.1855  0.1729  0.1668  0.1524  0.1505  0.1455

  free energy =  -0.555155823472E+03  energy without entropy=  -0.555083491240E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   13(  30)  ---------------------------------------


    POTLOK:  cpu time    0.2290: real time    0.2287
    SETDIJ:  cpu time    0.0250: real time    0.0250
    EDDIAG:  cpu time    6.5860: real time    6.5862
  RMM-DIIS:  cpu time    7.7808: real time    7.7821
    ORTHCH:  cpu time    2.6136: real time    2.6138
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    1.4868: real time    1.4869
    MIXING:  cpu time    0.0310: real time    0.0317
    --------------------------------------------
      LOOP:  cpu time   18.7541: real time   18.7680

 eigenvalue-minimisations  :  1113
 total energy-change (2. order) :-0.1357141E-05  (-0.4181656E-07)
 number of electron     971.9999919 magnetization 
 augmentation part      302.0483120 magnetization 

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7989
  6.5240  3.2007  2.4825  1.9092  1.4959  1.1180  1.0041  0.6492  0.4913  0.4913
  0.4266  0.3635  0.3082  0.0663  0.2774  0.2567  0.0907  0.0900  0.1237  0.2250
  0.2163  0.2047  0.1910  0.1755  0.1712  0.1667  0.1522  0.1503  0.1448

  free energy =  -0.555155824830E+03  energy without entropy=  -0.555083493095E+03


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   13(  31)  ---------------------------------------


    POTLOK:  cpu time    0.2260: real time    0.2267
    SETDIJ:  cpu time    0.0270: real time    0.0265
    EDDIAG:  cpu time    6.5800: real time    6.5808
  RMM-DIIS:  cpu time    7.3569: real time    7.3568
    ORTHCH:  cpu time    2.6186: real time    2.6197
       DOS:  cpu time    0.0020: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   16.8114: real time   16.8246

 eigenvalue-minimisations  :   892
 total energy-change (2. order) :-0.4038156E-06  (-0.2292282E-07)
 number of electron     971.9999919 magnetization 
 augmentation part      302.0483120 magnetization 

  free energy =  -0.555155825233E+03  energy without entropy=  -0.555083491815E+03


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.2059  0.7215
  (the norm of the test charge is              1.0000)
       1 -55.3305       2 -55.5192       3 -55.6102       4 -55.3298       5 -54.9991
       6 -55.6057       7 -55.6988       8 -54.7760       9 -55.2942      10 -55.5401
      11 -55.5843      12 -55.3386      13 -55.1236      14 -55.6079      15 -55.7225
      16 -54.7609      17 -55.3570      18 -55.5064      19 -55.6038      20 -55.3649
      21 -55.0072      22 -55.6323      23 -55.6915      24 -54.7880      25 -55.3449
      26 -55.5271      27 -55.6017      28 -55.3863      29 -54.9538      30 -55.6175
      31 -55.6972      32 -54.7702      33 -55.3256      34 -55.5036      35 -55.5602
      36 -55.3535      37 -56.5124      38 -55.6183      39 -55.6665      40 -54.7893
      41 -55.3452      42 -55.5165      43 -55.6223      44 -55.3545      45 -55.0095
      46 -55.6340      47 -55.7028      48 -54.7897      49 -55.3546      50 -55.5161
      51 -55.6270      52 -55.2857      53 -55.0015      54 -55.6171      55 -55.6988
      56 -54.7741      57 -55.3364      58 -55.4849      59 -55.5376      60 -55.3371
      61 -56.6896      62 -55.6469      63 -55.6370      64 -54.7872      65 -55.3382
      66 -55.5124      67 -55.6015      68 -55.3422      69 -55.0002      70 -55.6122
      71 -55.6995      72 -54.7764      73 -55.3318      74 -55.5320      75 -55.6163
      76 -55.4020      77 -55.0357      78 -55.6009      79 -55.7073      80 -54.7731
      81 -55.3246      82 -55.5024      83 -55.5435      84 -55.3437      85 -55.0950
      86 -55.6209      87 -55.6859      88 -54.7619      89 -55.3442      90 -55.5019
      91 -55.5881      92 -55.3257      93 -54.9855      94 -55.6129      95 -55.6993
      96 -54.7780      97 -74.6778      98 -74.9720
 
 
 
 E-fermi :   1.1206     XC(G=0):  -8.0045     alpha+bet : -6.7114


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -17.3074      2.00000
      2     -16.8277      2.00000
      3      -8.1738      2.00000
      4      -7.2368      2.00000
      5      -7.2185      2.00000
      6      -6.8949      2.00000
      7      -6.6619      2.00000
      8      -6.6528      2.00000
      9      -6.4635      2.00000
     10      -6.4552      2.00000
     11      -6.2238      2.00000
     12      -6.2020      2.00000
     13      -5.7211      2.00000
     14      -5.6889      2.00000
     15      -5.5922      2.00000
     16      -5.5694      2.00000
     17      -5.5569      2.00000
     18      -5.5492      2.00000
     19      -5.5053      2.00000
     20      -5.4857      2.00000
     21      -5.4645      2.00000
     22      -5.4584      2.00000
     23      -5.4480      2.00000
     24      -5.4348      2.00000
     25      -5.3772      2.00000
     26      -5.3290      2.00000
     27      -5.2975      2.00000
     28      -5.2526      2.00000
     29      -5.2236      2.00000
     30      -5.2050      2.00000
     31      -5.1278      2.00000
     32      -5.1057      2.00000
     33      -5.0764      2.00000
     34      -5.0699      2.00000
     35      -5.0115      2.00000
     36      -4.9832      2.00000
     37      -4.9222      2.00000
     38      -4.8994      2.00000
     39      -4.8793      2.00000
     40      -4.8500      2.00000
     41      -4.8407      2.00000
     42      -4.8262      2.00000
     43      -4.8067      2.00000
     44      -4.7763      2.00000
     45      -4.7672      2.00000
     46      -4.7277      2.00000
     47      -4.7068      2.00000
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 k-point     2 :       0.0000    0.5000    0.0000
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     15      -5.6508      2.00000
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     19      -5.4071      2.00000
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     21      -5.2786      2.00000
     22      -5.2342      2.00000
     23      -5.2174      2.00000
     24      -5.1812      2.00000
     25      -5.1730      2.00000
     26      -5.1704      2.00000
     27      -5.1294      2.00000
     28      -5.1081      2.00000
     29      -5.0934      2.00000
     30      -5.0819      2.00000
     31      -5.0785      2.00000
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    462       0.8319      2.00035
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    465       0.8657      2.00186
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    473       0.9359      2.02537
    474       0.9468      2.03390
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    477       0.9641      2.04940
    478       0.9702      2.05498
    479       0.9834      2.06548
    480       1.0018      2.07048
    481       1.0217      2.04794
    482       1.0374      1.99542
    483       1.0466      1.94583
    484       1.0616      1.83043
    485       1.0699      1.74785
    486       1.0763      1.67383
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    499       1.1755      0.20779
    500       1.1867      0.10850
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    502       1.1944      0.05473
    503       1.1986      0.03017
    504       1.2249     -0.05818
    505       1.2455     -0.07074
    506       1.2699     -0.05591
    507       1.2946     -0.03367
    508       1.3032     -0.02691
    509       1.3241     -0.01423
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    511       1.3406     -0.00793
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    600       6.7170      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -9.890  -0.032   0.005  -0.006  -0.001   0.067   0.004  -0.001
 -0.032  -9.860  -0.002  -0.004   0.004   0.004   0.062   0.000
  0.005  -0.002  -9.824   0.008  -0.002  -0.001   0.000   0.058
 -0.006  -0.004   0.008  -9.871   0.001   0.001   0.000  -0.001
 -0.001   0.004  -0.002   0.001  -9.925   0.000  -0.000   0.000
  0.067   0.004  -0.001   0.001   0.000   0.190  -0.000   0.000
  0.004   0.062   0.000   0.000  -0.000  -0.000   0.191  -0.000
 -0.001   0.000   0.058  -0.001   0.000   0.000  -0.000   0.191
  0.001   0.000  -0.001   0.063   0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000   0.070  -0.000   0.000  -0.000
  0.002   0.002  -0.020   0.007   0.003  -0.000  -0.000   0.002
 -0.000  -0.000   0.001  -0.000  -0.000   0.000   0.000  -0.000
  0.001   0.003   0.000   0.000   0.000  -0.000   0.000   0.000
  0.000  -0.000   0.002   0.001  -0.000  -0.000   0.000   0.001
 -0.000   0.000  -0.001   0.003   0.001   0.000  -0.000   0.000
 -0.001  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.001   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.001  -0.000  -0.001  -0.000   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.774  -0.099   0.006  -0.011  -0.004   0.001   0.081  -0.002   0.006   0.002  -0.002   0.004   0.004   0.000   0.000   0.000
 -0.099   1.732  -0.001  -0.005   0.002   0.084   0.029  -0.000   0.002  -0.000   0.002   0.005   0.004  -0.001  -0.001   0.004
  0.006  -0.001   1.839   0.051  -0.014  -0.003  -0.000  -0.043  -0.040   0.019   0.047  -0.004  -0.000   0.006  -0.002   0.000
 -0.011  -0.005   0.051   1.699   0.039   0.006   0.002  -0.039   0.075  -0.035  -0.017  -0.004   0.001   0.000  -0.001   0.000
 -0.004   0.002  -0.014   0.039   1.635   0.002  -0.001   0.018  -0.033   0.131  -0.025  -0.008  -0.000  -0.003   0.002   0.000
  0.001   0.084  -0.003   0.006   0.002   0.266   0.012   0.002  -0.004  -0.001   0.003   0.000  -0.010  -0.000  -0.000   0.001
  0.081   0.029  -0.000   0.002  -0.001   0.012   0.208   0.000  -0.002   0.001   0.002  -0.000   0.051   0.001   0.001  -0.003
 -0.002  -0.000  -0.043  -0.039   0.018   0.002   0.000   0.239  -0.007  -0.018  -0.108   0.037   0.000   0.075  -0.010  -0.000
  0.006   0.002  -0.040   0.075  -0.033  -0.004  -0.002  -0.007   0.231   0.011   0.043  -0.011  -0.001  -0.026   0.021   0.000
  0.002  -0.000   0.019  -0.035   0.131  -0.001   0.001  -0.018   0.011   0.262   0.032  -0.012   0.000  -0.016  -0.001  -0.000
 -0.002   0.002   0.047  -0.017  -0.025   0.003   0.002  -0.108   0.043   0.032   1.100  -0.353   0.000   0.033  -0.007   0.000
  0.004   0.005  -0.004  -0.004  -0.008   0.000  -0.000   0.037  -0.011  -0.012  -0.353   0.158   0.000  -0.043   0.006   0.000
  0.004   0.004  -0.000   0.001  -0.000  -0.010   0.051   0.000  -0.001   0.000   0.000   0.000   0.182  -0.000   0.000  -0.008
  0.000  -0.001   0.006   0.000  -0.003  -0.000   0.001   0.075  -0.026  -0.016   0.033  -0.043  -0.000   0.143   0.010   0.000
  0.000  -0.001  -0.002  -0.001   0.002  -0.000   0.001  -0.010   0.021  -0.001  -0.007   0.006   0.000   0.010   0.188  -0.000
  0.000   0.004   0.000   0.000   0.000   0.001  -0.003  -0.000   0.000  -0.000   0.000   0.000  -0.008   0.000  -0.000   0.000
  0.000   0.000   0.002   0.001   0.000  -0.000  -0.000  -0.004   0.001   0.001  -0.002   0.002   0.000  -0.006  -0.000   0.000
 -0.000   0.000   0.000   0.005   0.000   0.000  -0.000   0.000  -0.002   0.000   0.001  -0.000   0.000  -0.000  -0.009   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    1.4768: real time    1.4776
    FORLOC:  cpu time    0.0830: real time    0.0824
    FORNL :  cpu time    5.5022: real time    5.5031
    FORCOR:  cpu time    0.2900: real time    0.2907
    FORHAR:  cpu time    0.1280: real time    0.1284
    MIXING:  cpu time    0.0270: real time    0.0267
    OFIELD:  cpu time    0.0000: real time    0.0000

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     2882.04
      direct lattice vectors                 reciprocal lattice vectors
    13.965442240 -4.210739270  0.000000000     0.071605323  0.000000000  0.000000000
     0.000000000 11.228638050  0.000000000     0.026851996  0.089057996  0.000000000
     0.000000000  0.000000000 18.378837860     0.000000000  0.000000000  0.054410404

  length of vectors
    14.586428698 11.228638050 18.378837860     0.071605323  0.093018043  0.054410404


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.185E+02 0.355E+00 0.169E+04   0.186E+02 -.354E+00 -.170E+04   -.111E-01 0.194E-02 0.681E+00   0.363E-03 0.195E-03 0.602E-04
   0.108E+02 0.204E+01 -.308E+03   -.106E+02 -.205E+01 0.307E+03   -.188E+00 0.133E-01 0.300E+00   -.192E-03 -.422E-04 -.143E-03
   0.663E+01 0.574E+00 0.361E+03   -.675E+01 -.598E+00 -.361E+03   0.390E-01 0.453E-01 -.884E-01   0.125E-03 0.313E-03 0.232E-03
   0.442E+02 -.152E+01 -.168E+04   -.445E+02 0.154E+01 0.168E+04   0.316E+00 -.173E-01 -.144E+01   -.299E-03 0.277E-03 -.202E-03
   0.723E+01 0.588E+01 -.211E+04   -.731E+01 -.587E+01 0.211E+04   0.723E-01 -.768E-02 0.933E+00   -.389E-03 0.134E-03 -.367E-03
   0.880E+01 0.888E+00 0.100E+04   -.886E+01 -.918E+00 -.100E+04   -.421E-01 -.685E-01 0.603E-01   -.457E-03 0.456E-03 0.426E-03
   0.166E+02 0.478E+01 -.928E+03   -.165E+02 -.475E+01 0.928E+03   -.954E-01 -.260E-01 0.208E-01   -.347E-03 0.244E-03 0.684E-05
   0.205E+02 0.485E+00 0.213E+04   -.205E+02 -.496E+00 -.212E+04   0.518E-01 0.558E-01 -.103E+01   -.145E-03 0.197E-03 0.262E-03
   -.251E+02 0.547E-01 0.170E+04   0.252E+02 -.775E-01 -.170E+04   0.319E-01 -.523E-02 0.845E+00   -.112E-03 -.562E-03 -.337E-03
   -.896E+01 0.871E+00 -.311E+03   0.912E+01 -.865E+00 0.311E+03   -.160E+00 -.626E-02 0.259E+00   0.528E-03 0.890E-05 -.229E-03
   -.483E+01 0.719E+01 0.368E+03   0.479E+01 -.721E+01 -.368E+03   0.188E-02 -.159E-01 -.167E+00   -.843E-04 0.156E-03 -.941E-03
   -.946E+01 -.105E+02 -.168E+04   0.929E+01 0.106E+02 0.168E+04   0.168E+00 -.860E-01 -.142E+01   0.788E-03 0.474E-03 -.898E-04
   -.592E+01 0.326E+02 -.206E+04   0.605E+01 -.338E+02 0.206E+04   -.130E+00 0.122E+01 0.936E+00   -.116E-03 0.150E-03 0.228E-04
   0.104E+02 -.147E+00 0.101E+04   -.105E+02 0.153E+00 -.101E+04   -.398E-01 -.596E-01 0.421E-01   0.289E-03 -.253E-03 -.284E-03
   -.220E+01 0.445E+00 -.886E+03   0.233E+01 -.445E+00 0.886E+03   -.132E+00 0.285E-02 0.216E+00   -.109E-03 0.361E-03 -.309E-03
   0.196E+02 0.682E+00 0.212E+04   -.196E+02 -.678E+00 -.212E+04   0.587E-01 0.133E-01 -.102E+01   0.174E-03 -.184E-03 -.236E-03
   -.250E+02 0.454E+00 0.169E+04   0.251E+02 -.492E+00 -.170E+04   -.795E-02 0.152E-01 0.705E+00   -.319E-03 0.471E-04 0.320E-03
   0.337E+01 -.154E+00 -.328E+03   -.321E+01 0.141E+00 0.327E+03   -.162E+00 0.122E-01 0.220E+00   -.342E-03 0.328E-05 0.205E-03
   -.413E+01 0.185E+01 0.359E+03   0.409E+01 -.187E+01 -.358E+03   -.142E-01 0.556E-01 -.144E+00   0.215E-03 0.279E-03 0.159E-03
   0.105E+02 -.182E+01 -.171E+04   -.107E+02 0.181E+01 0.171E+04   0.242E+00 0.141E-01 -.154E+01   -.235E-03 0.797E-04 -.304E-03
   -.428E+02 -.488E+00 -.212E+04   0.428E+02 0.482E+00 0.212E+04   -.218E-01 0.535E-02 0.838E+00   0.559E-03 0.951E-04 -.314E-03
   0.179E+01 0.175E+01 0.101E+04   -.189E+01 -.177E+01 -.101E+04   -.507E-01 -.764E-01 0.941E-01   0.173E-03 -.310E-04 -.401E-03
   -.133E+02 0.194E+01 -.934E+03   0.134E+02 -.197E+01 0.934E+03   -.102E+00 0.230E-01 0.320E-01   0.689E-03 -.145E-04 -.121E-03
   0.132E+02 0.948E-01 0.212E+04   -.133E+02 -.106E+00 -.212E+04   0.513E-01 0.551E-01 -.945E+00   -.177E-03 -.417E-03 0.192E-03
   -.188E+02 0.182E+00 0.169E+04   0.189E+02 -.187E+00 -.170E+04   0.289E-01 0.146E-01 0.716E+00   0.334E-03 0.190E-03 -.993E-04
   0.902E+01 -.147E+01 -.296E+03   -.869E+01 0.145E+01 0.296E+03   -.322E+00 0.244E-01 0.266E+00   -.544E-03 -.295E-03 -.267E-03
   0.530E+01 -.861E+00 0.363E+03   -.537E+01 0.848E+00 -.363E+03   0.919E-01 0.110E+00 -.158E+00   -.194E-03 0.407E-04 0.178E-03
   0.623E+02 0.213E+02 -.165E+04   -.628E+02 -.212E+02 0.165E+04   0.460E+00 -.297E-01 -.106E+01   -.467E-03 -.147E-03 -.983E-04
   0.156E+02 -.153E+00 -.211E+04   -.156E+02 0.809E-01 0.211E+04   -.128E-01 0.711E-01 0.104E+01   -.555E-03 -.588E-04 -.313E-03
   0.869E+01 0.425E+00 0.100E+04   -.876E+01 -.443E+00 -.100E+04   -.363E-01 -.849E-01 0.960E-01   -.342E-03 -.275E-03 0.249E-03
   0.161E+02 0.181E+00 -.928E+03   -.161E+02 -.169E+00 0.927E+03   0.102E-01 -.127E-01 0.378E-01   -.522E-03 -.149E-03 0.120E-03
   0.206E+02 -.111E-01 0.212E+04   -.207E+02 0.344E-01 -.212E+04   0.116E+00 0.982E-02 -.993E+00   0.209E-03 -.178E-03 0.931E-04
   -.252E+02 -.753E+00 0.169E+04   0.253E+02 0.642E+00 -.169E+04   0.293E-01 0.349E-01 0.731E+00   -.320E-03 -.117E-03 -.362E-03
   -.686E+01 -.681E+00 -.309E+03   0.690E+01 0.712E+00 0.309E+03   -.440E-01 -.298E-01 0.250E+00   0.505E-03 -.403E-03 -.119E-04
   -.439E+01 -.825E+01 0.368E+03   0.436E+01 0.829E+01 -.367E+03   -.193E-02 0.132E+00 -.237E+00   -.134E-03 -.349E-03 -.286E-03
   -.111E+02 0.933E+01 -.167E+04   0.109E+02 -.940E+01 0.167E+04   0.156E+00 0.682E-01 -.140E+01   0.458E-03 -.723E-04 0.959E-06
   0.196E+02 0.348E+02 -.185E+04   -.197E+02 -.356E+02 0.185E+04   0.852E-01 0.747E+00 -.453E+00   -.240E-03 -.587E-03 0.489E-03
   0.854E+01 -.101E+01 0.101E+04   -.859E+01 0.101E+01 -.101E+04   -.728E-01 -.533E-01 0.894E-01   -.116E-03 -.119E-04 -.279E-03
   -.111E+02 0.105E+02 -.910E+03   0.111E+02 -.989E+01 0.910E+03   -.131E-01 -.619E+00 -.102E+00   -.232E-03 -.531E-03 -.103E-03
   0.194E+02 0.641E+00 0.212E+04   -.195E+02 -.607E+00 -.212E+04   0.805E-01 -.213E-01 -.111E+01   0.949E-05 0.450E-03 -.350E-03
   -.249E+02 -.261E+00 0.169E+04   0.251E+02 0.264E+00 -.170E+04   -.101E+00 0.835E-02 0.674E+00   -.188E-03 -.571E-03 0.214E-03
   0.487E+01 -.521E+00 -.324E+03   -.472E+01 0.539E+00 0.324E+03   -.155E+00 -.181E-01 0.169E+00   -.276E-03 -.381E-03 0.433E-03
   -.760E+01 -.799E-01 0.360E+03   0.758E+01 0.843E-01 -.360E+03   0.211E-01 0.530E-01 -.179E+00   0.131E-03 -.343E-03 0.770E-04
   0.126E+02 0.450E+00 -.171E+04   -.128E+02 -.399E+00 0.171E+04   0.231E+00 -.520E-01 -.152E+01   -.623E-05 0.178E-05 -.224E-03
   -.526E+02 0.767E+01 -.211E+04   0.526E+02 -.769E+01 0.211E+04   0.716E-02 0.263E-01 0.860E+00   0.584E-03 -.428E-04 -.161E-03
   0.188E+01 -.167E+01 0.101E+04   -.199E+01 0.169E+01 -.101E+04   -.172E-01 -.785E-01 0.114E+00   0.190E-03 -.512E-03 -.113E-03
   -.132E+02 0.846E+00 -.932E+03   0.134E+02 -.822E+00 0.932E+03   -.123E+00 -.249E-01 0.290E-01   0.490E-03 -.170E-03 0.127E-03
   0.130E+02 0.251E+00 0.212E+04   -.130E+02 -.217E+00 -.212E+04   0.607E-01 -.917E-02 -.986E+00   -.195E-03 -.356E-03 -.141E-04
   -.187E+02 -.506E+00 0.169E+04   0.188E+02 0.462E+00 -.170E+04   -.539E-02 0.458E-01 0.715E+00   0.860E-03 -.175E-03 -.326E-03
   0.109E+02 -.545E-01 -.295E+03   -.106E+02 0.585E-01 0.295E+03   -.290E+00 -.422E-02 0.302E+00   -.490E-03 0.321E-04 -.598E-03
   0.451E+01 -.108E+01 0.363E+03   -.454E+01 0.111E+01 -.363E+03   0.599E-01 0.260E-01 -.185E+00   -.734E-04 -.256E-03 -.782E-04
   0.767E+02 0.182E+01 -.165E+04   -.774E+02 -.181E+01 0.165E+04   0.707E+00 -.831E-02 -.719E+00   -.101E-02 -.370E-03 -.126E-03
   0.635E+01 -.867E+01 -.211E+04   -.648E+01 0.851E+01 0.211E+04   0.134E+00 0.163E+00 0.914E+00   -.610E-03 -.144E-03 -.169E-03
   0.867E+01 -.145E+01 0.100E+04   -.876E+01 0.146E+01 -.100E+04   -.163E-01 -.729E-01 0.117E+00   -.593E-04 -.468E-03 0.168E-03
   0.167E+02 0.136E+00 -.927E+03   -.167E+02 -.142E+00 0.927E+03   0.121E-01 0.456E-02 0.476E-01   -.502E-03 -.234E-03 0.336E-03
   0.203E+02 -.509E+00 0.212E+04   -.204E+02 0.505E+00 -.212E+04   0.781E-01 -.199E-01 -.101E+01   0.320E-03 -.276E-03 -.229E-03
   -.254E+02 -.122E+00 0.169E+04   0.256E+02 0.108E+00 -.169E+04   -.371E-02 0.316E-01 0.713E+00   -.576E-03 0.547E-03 -.647E-03
   -.578E+01 -.904E+00 -.311E+03   0.570E+01 0.907E+00 0.311E+03   0.907E-01 -.229E-02 0.176E+00   0.858E-03 0.708E-04 -.204E-03
   -.205E+01 -.807E+01 0.357E+03   0.199E+01 0.811E+01 -.357E+03   -.732E-01 0.137E+00 -.137E-01   -.242E-03 -.149E-03 -.597E-03
   -.269E+02 0.520E+01 -.164E+04   0.272E+02 -.520E+01 0.164E+04   -.296E+00 0.448E-02 -.844E+00   0.753E-03 -.423E-03 0.218E-03
   0.176E+02 -.329E+02 -.183E+04   -.179E+02 0.336E+02 0.183E+04   0.557E-01 -.716E+00 -.748E+00   -.404E-03 -.861E-04 -.317E-03
   0.677E+01 -.289E+00 0.101E+04   -.679E+01 0.269E+00 -.101E+04   -.102E+00 -.656E-01 0.574E-01   -.724E-04 0.276E-03 -.858E-03
   -.162E+02 0.355E+01 -.954E+03   0.163E+02 -.350E+01 0.954E+03   -.416E-01 -.516E-01 -.178E+00   -.226E-03 -.434E-03 -.405E-03
   0.195E+02 -.662E+00 0.212E+04   -.195E+02 0.703E+00 -.212E+04   0.662E-01 0.685E-02 -.106E+01   0.226E-03 0.236E-03 -.260E-03
   -.247E+02 -.558E+00 0.169E+04   0.248E+02 0.544E+00 -.169E+04   -.834E-01 0.379E-02 0.702E+00   -.196E-03 -.752E-04 0.173E-03
   0.352E+01 -.343E+00 -.329E+03   -.343E+01 0.378E+00 0.329E+03   -.911E-01 -.362E-01 0.190E+00   -.367E-03 -.182E-04 0.621E-03
   -.507E+01 -.255E+01 0.359E+03   0.504E+01 0.258E+01 -.359E+03   -.210E-01 0.594E-02 -.167E+00   0.491E-04 -.322E-03 0.331E-03
   0.102E+02 0.881E+00 -.171E+04   -.105E+02 -.798E+00 0.171E+04   0.249E+00 -.841E-01 -.154E+01   -.765E-04 -.978E-04 0.307E-04
   -.612E+02 -.138E+01 -.210E+04   0.611E+02 0.133E+01 0.210E+04   0.617E-01 0.485E-01 0.959E+00   0.889E-03 -.649E-04 -.167E-03
   0.201E+01 -.273E+01 0.100E+04   -.208E+01 0.277E+01 -.100E+04   -.514E-01 -.950E-01 0.106E+00   0.993E-04 0.499E-05 -.662E-04
   -.164E+02 0.614E-01 -.927E+03   0.164E+02 -.335E-01 0.927E+03   -.457E-01 -.284E-01 0.486E-01   0.618E-03 0.343E-04 0.310E-03
   0.126E+02 -.854E-01 0.212E+04   -.127E+02 0.118E+00 -.212E+04   0.541E-01 -.557E-02 -.105E+01   -.407E-03 0.449E-03 -.145E-03
   -.184E+02 -.979E-01 0.169E+04   0.185E+02 0.639E-01 -.170E+04   0.149E-01 0.177E-01 0.705E+00   0.931E-03 -.211E-03 -.178E-03
   0.133E+02 -.523E+00 -.306E+03   -.130E+02 0.550E+00 0.305E+03   -.210E+00 -.249E-01 0.307E+00   -.127E-03 0.304E-03 -.452E-03
   0.524E+01 -.316E+00 0.361E+03   -.530E+01 0.338E+00 -.361E+03   0.495E-01 0.127E-01 -.924E-01   0.308E-03 -.950E-04 -.319E-04
   0.629E+02 -.212E+02 -.164E+04   -.635E+02 0.213E+02 0.164E+04   0.516E+00 -.586E-01 -.104E+01   -.949E-03 0.222E-03 -.215E-03
   -.620E+00 0.343E+00 -.212E+04   0.539E+00 -.375E+00 0.212E+04   0.814E-01 0.306E-01 0.773E+00   -.445E-03 0.661E-04 -.230E-03
   0.891E+01 -.493E+00 0.100E+04   -.893E+01 0.489E+00 -.100E+04   -.578E-01 -.578E-01 0.109E+00   -.261E-03 0.288E-03 0.377E-03
   0.166E+02 -.118E+01 -.929E+03   -.166E+02 0.116E+01 0.929E+03   -.641E-01 0.178E-01 0.382E-01   -.357E-03 0.136E-03 0.191E-03
   0.201E+02 0.834E-01 0.213E+04   -.202E+02 -.449E-01 -.212E+04   0.102E+00 0.128E-02 -.102E+01   -.606E-05 0.255E-03 -.237E-04
   -.252E+02 0.770E+00 0.169E+04   0.253E+02 -.690E+00 -.169E+04   -.732E-02 -.428E-02 0.730E+00   -.377E-03 0.127E-03 -.616E-03
   -.735E+01 0.581E+00 -.309E+03   0.742E+01 -.609E+00 0.309E+03   -.690E-01 0.284E-01 0.234E+00   0.911E-03 0.316E-03 -.451E-03
   -.279E+01 0.702E+01 0.357E+03   0.277E+01 -.706E+01 -.357E+03   -.101E+00 -.614E-01 0.392E-01   -.187E-03 0.337E-03 -.119E-02
   -.271E+02 -.420E+01 -.164E+04   0.274E+02 0.427E+01 0.164E+04   -.348E+00 -.677E-01 -.792E+00   0.123E-02 0.217E-04 0.811E-05
   -.609E+01 -.335E+02 -.206E+04   0.620E+01 0.347E+02 0.206E+04   -.111E+00 -.116E+01 0.938E+00   -.193E-03 0.742E-03 -.130E-04
   0.909E+01 0.861E+00 0.101E+04   -.911E+01 -.898E+00 -.101E+04   -.725E-01 -.846E-01 0.545E-01   0.359E-03 -.127E-04 -.893E-03
   -.125E+02 -.901E+01 -.908E+03   0.125E+02 0.846E+01 0.908E+03   -.323E-01 0.567E+00 -.450E-01   -.117E-03 0.540E-03 -.667E-03
   0.196E+02 -.557E+00 0.212E+04   -.196E+02 0.580E+00 -.212E+04   0.354E-01 0.126E-01 -.965E+00   0.453E-03 -.506E-03 -.221E-03
   -.247E+02 0.293E+00 0.169E+04   0.249E+02 -.335E+00 -.169E+04   -.189E-01 0.498E-01 0.698E+00   -.366E-03 0.599E-03 0.281E-03
   0.375E+01 0.155E+01 -.331E+03   -.363E+01 -.158E+01 0.331E+03   -.125E+00 0.303E-01 0.147E+00   -.490E-03 0.400E-03 0.403E-03
   -.133E+01 -.131E+01 0.358E+03   0.128E+01 0.132E+01 -.358E+03   -.707E-01 0.716E-01 -.943E-01   0.619E-04 0.384E-03 0.433E-03
   0.969E+01 0.132E+01 -.172E+04   -.992E+01 -.130E+01 0.172E+04   0.235E+00 -.184E-01 -.151E+01   -.287E-03 0.167E-04 -.493E-04
   -.529E+02 -.744E+01 -.211E+04   0.529E+02 0.737E+01 0.211E+04   0.562E-01 0.721E-01 0.947E+00   0.863E-03 0.528E-05 -.326E-03
   0.203E+01 0.214E+01 0.100E+04   -.208E+01 -.218E+01 -.100E+04   -.193E-01 -.735E-01 0.151E+00   0.964E-04 0.538E-03 -.377E-03
   -.169E+02 0.943E+00 -.928E+03   0.170E+02 -.933E+00 0.928E+03   -.939E-01 -.120E-01 0.490E-01   0.788E-03 0.153E-03 0.530E-04
   0.129E+02 -.197E+00 0.212E+04   -.129E+02 0.203E+00 -.212E+04   0.825E-01 0.519E-01 -.983E+00   -.420E-03 0.321E-03 0.729E-04
   -.270E+02 0.436E+02 -.123E+04   0.310E+02 -.408E+02 0.126E+04   -.398E+01 -.278E+01 -.300E+02   -.238E-04 -.365E-03 0.238E-03
   -.238E+02 -.468E+02 -.126E+04   0.277E+02 0.445E+02 0.129E+04   -.368E+01 0.219E+01 -.322E+02   0.167E-04 -.145E-03 0.720E-03
 -----------------------------------------------------------------------------------------------
   0.709E+01 0.543E+00 0.700E+02   0.551E-12 -.361E-11 0.728E-11   -.708E+01 -.541E+00 -.700E+02   -.717E-04 -.406E-03 -.926E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.79563      0.85618      1.19698         0.122344      0.002191     -0.687852
      4.47844      0.86375      4.78817         0.000432      0.000406      0.000389
      2.37243     -0.54740      3.59093        -0.073016      0.021537      0.071808
      3.91022     -0.54961      7.26487         0.001034     -0.003994      0.001872
      1.40451      2.26180      8.20801        -0.000760      0.001065      0.000957
      0.25646      0.85618      2.39395        -0.100683     -0.098130     -0.220905
      1.92756      0.87579      5.92731         0.000771      0.002237     -0.000845
      0.67965      2.25976      0.00000        -0.003300      0.045456      0.824258
      7.45078     -0.54740      1.19698         0.187123     -0.028548     -0.824565
      9.13822     -0.54115      4.78567        -0.001723     -0.000755     -0.000151
      7.02758     -1.95098      3.59093        -0.044466     -0.032846     -0.002052
      8.61937     -1.93027      7.27920         0.004942     -0.000084      0.001285
      6.05630      0.77116      8.20124        -0.000909     -0.000368      0.004595
      4.91160     -0.54740      2.39395        -0.098038     -0.054492     -0.242258
      6.60559     -0.53145      5.88926         0.002483      0.003488     -0.004708
      5.33480      0.85618      0.00000         0.036227      0.017222      0.837165
     12.10592     -1.95098      1.19698         0.112717     -0.023119     -0.689696
     13.77406     -1.95040      4.79434        -0.001430     -0.000879      0.000171
     11.68273     -3.35456      3.59093        -0.048991      0.041469      0.047945
     13.24117     -3.34856      7.29255        -0.000663     -0.000431     -0.000335
     10.72722     -0.53402      8.23256        -0.001368     -0.000682     -0.000165
      9.56675     -1.95098      2.39395        -0.145697     -0.097528     -0.222975
     11.24126     -1.93535      5.94161         0.001342     -0.000735     -0.000267
      9.98995     -0.54740      0.00000         0.013571      0.043404      0.859027
      2.79563      3.66334      1.19698         0.140572      0.009610     -0.680165
      4.48553      3.67474      4.78755        -0.000593     -0.002144     -0.001293
      2.37243      2.25976      3.59093         0.015912      0.096625     -0.012491
      3.95500      2.27454      7.23094         0.000946     -0.002320     -0.001280
      1.42201      5.06926      8.21544        -0.000543     -0.000696      0.000448
      0.25646      3.66334      2.39395        -0.107547     -0.102853     -0.201321
      1.92707      3.68134      5.93407         0.001614     -0.001428     -0.000615
      0.67965      5.06692      0.00000         0.032102      0.032942      0.859938
      7.45078      2.25976      1.19698         0.148873     -0.076558     -0.739652
      9.11395      2.26617      4.78824         0.000180      0.000406      0.000008
      7.02758      0.85618      3.59093        -0.032995      0.171919     -0.060461
      8.60946      0.85629      7.26080         0.000003      0.000119      0.000406
      6.05244      3.50825      8.40966        -0.003417     -0.028282     -0.028472
      4.91160      2.25976      2.39395        -0.124121     -0.055718     -0.189488
      6.56259      2.31086      5.98820         0.000274     -0.005063     -0.004372
      5.33480      3.66334      0.00000         0.030436      0.013237      0.877044
     12.10592      0.85618      1.19698         0.072019      0.011205     -0.738602
     13.78095      0.86368      4.78941         0.000068     -0.000792      0.000157
     11.68273     -0.54740      3.59093         0.007099      0.057004      0.005099
     13.25463     -0.53330      7.27625         0.001049     -0.000329      0.001017
     10.70891      2.26235      8.23105        -0.000312     -0.000830     -0.000406
      9.56675      0.85618      2.39395        -0.122664     -0.056916     -0.203693
     11.24206      0.87524      5.93639         0.000544     -0.001565      0.000003
      9.98995      2.25976      0.00000         0.050874      0.024296      0.847665
      2.79563      6.47050      1.19698         0.117938      0.001698     -0.685507
      4.48801      6.46612      4.78809         0.002283     -0.000293     -0.001181
      2.37243      5.06692      3.59093         0.021514      0.052320      0.006481
      4.00813      5.07267      7.27188         0.003461      0.000125     -0.002636
      1.40064      7.86932      8.20718         0.000324     -0.000054      0.002415
      0.25646      6.47050      2.39395        -0.099085     -0.069738     -0.207204
      1.92537      6.47612      5.93542         0.000060     -0.001705     -0.000179
      0.67965      7.87408      0.00000         0.007392     -0.024977      0.859912
      7.45078      5.06692      1.19698         0.126169      0.018623     -0.692111
      9.08640      5.07038      4.80218         0.002484      0.000365     -0.002926
      7.02758      3.66334      3.59093        -0.125211      0.176323      0.299926
      8.60210      3.66258      7.26325         0.000250      0.000420     -0.000471
      6.04666      6.61136      8.39578        -0.246659      0.074994     -1.801552
      4.91160      5.06692      2.39395        -0.122066     -0.085938     -0.221058
      6.53327      5.08995      6.10286         0.002066      0.000699     -0.013099
      5.33480      6.47050      0.00000         0.021643      0.048229      0.873234
     12.10592      3.66334      1.19698         0.089671     -0.010411     -0.730544
     13.77139      3.67499      4.79574         0.001062     -0.000995      0.000044
     11.68273      2.25976      3.59093        -0.054390      0.041344      0.015266
     13.24134      2.27119      7.28155        -0.001405     -0.000944     -0.001450
     10.69001      5.06954      8.23289        -0.000319      0.000359      0.000331
      9.56675      3.66334      2.39395        -0.125271     -0.057389     -0.154378
     11.22707      3.68239      5.93783         0.002527     -0.000509     -0.000407
      9.98995      5.06692      0.00000         0.046731      0.027575      0.830755
      2.79563      9.27766      1.19698         0.140235     -0.016588     -0.659149
      4.47850      9.28807      4.78598         0.000801      0.003273     -0.001676
      2.37243      7.87408      3.59093        -0.016480      0.034985      0.083012
      3.95250      7.87257      7.22325         0.001993      0.001316     -0.006475
      1.38425     10.68552      8.20907         0.000499     -0.001177     -0.000498
      0.25646      9.27766      2.39395        -0.082074     -0.060516     -0.205222
      1.91601      9.28701      5.93357        -0.000414     -0.001777      0.002564
      0.67965     10.68124      0.00000         0.041578      0.040020      0.853421
      7.45078      7.87408      1.19698         0.140147      0.076227     -0.767657
      9.11444      7.88229      4.78931         0.001105      0.000714     -0.002625
      7.02758      6.47050      3.59093        -0.119030     -0.094984      0.336974
      8.60792      6.50450      7.25526         0.013835      0.001173     -0.011881
      6.06449      9.36448      8.20110        -0.001041      0.035462     -0.015509
      4.91160      7.87408      2.39395        -0.094878     -0.121543     -0.232336
      6.56025      7.86547      5.98479         0.003130      0.012496     -0.007881
      5.33480      9.27766      0.00000         0.041617      0.036018      0.845582
     12.10592      6.47050      1.19698         0.109908      0.008466     -0.720880
     13.77086      6.47815      4.79861         0.000234      0.002101     -0.002004
     11.68273      5.06692      3.59093        -0.120668      0.088236      0.048172
     13.23198      5.07693      7.30480         0.000841      0.000646     -0.000897
     10.71653      7.88726      8.24037         0.000517      0.001658      0.002183
      9.56675      6.47050      2.39395        -0.072959     -0.114678     -0.110636
     11.22471      6.48352      5.94211        -0.001319     -0.001611      0.002607
      9.98995      7.87408      0.00000         0.027636      0.058370      0.827338
      6.28758      3.65001     10.18123         0.007066      0.047693      0.015115
      6.24806      6.51874     10.12454         0.234234     -0.143854      1.872521
 -----------------------------------------------------------------------------------
    total drift:                                0.015622      0.001449     -0.001547
  FORCES: max atom, RMS     1.892589    0.191248
  Number: max atom                98
  FORCE total and by dimension    1.893263    1.872521


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -555.15582523 eV

  energy  without entropy=     -555.08349181  energy(sigma->0) =     -555.13171409
 
 d Force =-0.2275839E-01[-0.187E+00, 0.142E+00]  d Energy =-0.7178028E-02-0.156E-01
 d Force =-0.1264828E+03[-0.129E+03,-0.124E+03]  d Ewald  =-0.1264491E+03-0.337E-01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.2570: real time    0.2697


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:   6/  6
  Displacement:        2/  2
  Total:              12/ 12
 
 SECOND DERIVATIVES (NOT SYMMETRIZED)
 ------------------------------------
              97X         97Y         97Z         98X         98Y         98Z 
 97X    -1.115993   -0.264792   -4.462187    0.090698   -0.003736   -0.059862
 97Y    -0.274223   -0.562341   -2.254907   -0.008524   -0.563862    0.035245
 97Z    -4.480771   -2.320966  -32.676794   -0.047369   -0.060542   -0.355590
 98X     0.087529   -0.007684   -0.048863   -0.850418    0.083832   -3.689962
 98Y    -0.000730   -0.562443   -0.067624    0.125731   -0.256669    1.464011
 98Z    -0.060904    0.031508   -0.355820   -3.847704    1.564167  -32.898734
 
 
 Eigenvectors and eigenvalues of the dynamical matrix
 ----------------------------------------------------
 
 
   1 f  =   22.718019 THz   142.741525 2PiTHz  757.791533 cm-1    93.954209 meV
             X         Y         Z           dx          dy          dz
      2.795628  0.856184  1.196977            0           0           0  
      4.478441  0.863747  4.788175            0           0           0  
      2.372432 -0.547396  3.590931            0           0           0  
      3.910218 -0.549612  7.264875            0           0           0  
      1.404514  2.261803  8.208006            0           0           0  
      0.256456  0.856184  2.393954            0           0           0  
      1.927561  0.875791  5.927305            0           0           0  
      0.679652  2.259763  0.000000            0           0           0  
      7.450775 -0.547396  1.196977            0           0           0  
      9.138224 -0.541152  4.785673            0           0           0  
      7.027580 -1.950976  3.590931            0           0           0  
      8.619372 -1.930270  7.279201            0           0           0  
      6.056298  0.771156  8.201239            0           0           0  
      4.911604 -0.547396  2.393954            0           0           0  
      6.605588 -0.531448  5.889257            0           0           0  
      5.334799  0.856184  0.000000            0           0           0  
     12.105922 -1.950976  1.196977            0           0           0  
     13.774063 -1.950403  4.794338            0           0           0  
     11.682727 -3.354556  3.590931            0           0           0  
     13.241175 -3.348564  7.292553            0           0           0  
     10.727219 -0.534021  8.232560            0           0           0  
      9.566751 -1.950976  2.393954            0           0           0  
     11.241264 -1.935348  5.941606            0           0           0  
      9.989946 -0.547396  0.000000            0           0           0  
      2.795628  3.663343  1.196977            0           0           0  
      4.485531  3.674737  4.787554            0           0           0  
      2.372432  2.259763  3.590931            0           0           0  
      3.954996  2.274535  7.230936            0           0           0  
      1.422011  5.069262  8.215441            0           0           0  
      0.256456  3.663343  2.393954            0           0           0  
      1.927070  3.681343  5.934067            0           0           0  
      0.679652  5.066923  0.000000            0           0           0  
      7.450775  2.259763  1.196977            0           0           0  
      9.113949  2.266171  4.788244            0           0           0  
      7.027580  0.856184  3.590931            0           0           0  
      8.609463  0.856289  7.260805            0           0           0  
      6.052443  3.508248  8.409661            0           0           0  
      4.911604  2.259763  2.393954            0           0           0  
      6.562591  2.310861  5.988205            0           0           0  
      5.334799  3.663343  0.000000            0           0           0  
     12.105922  0.856184  1.196977            0           0           0  
     13.780951  0.863682  4.789406            0           0           0  
     11.682727 -0.547396  3.590931            0           0           0  
     13.254625 -0.533300  7.276247            0           0           0  
     10.708910  2.262355  8.231048            0           0           0  
      9.566751  0.856184  2.393954            0           0           0  
     11.242057  0.875240  5.936386            0           0           0  
      9.989946  2.259763  0.000000            0           0           0  
      2.795628  6.470503  1.196977            0           0           0  
      4.488009  6.466116  4.788091            0           0           0  
      2.372432  5.066923  3.590931            0           0           0  
      4.008134  5.072666  7.271881            0           0           0  
      1.400635  7.869322  8.207175            0           0           0  
      0.256456  6.470503  2.393954            0           0           0  
      1.925374  6.476116  5.935419            0           0           0  
      0.679652  7.874082  0.000000            0           0           0  
      7.450775  5.066923  1.196977            0           0           0  
      9.086403  5.070384  4.802185            0           0           0  
      7.027580  3.663343  3.590931            0           0           0  
      8.602098  3.662584  7.263250            0           0           0  
      6.046664  6.611358  8.395775            0           0           0  
      4.911604  5.066923  2.393954            0           0           0  
      6.533272  5.089953  6.102859            0           0           0  
      5.334799  6.470503  0.000000            0           0           0  
     12.105922  3.663343  1.196977            0           0           0  
     13.771391  3.674986  4.795740            0           0           0  
     11.682727  2.259763  3.590931            0           0           0  
     13.241341  2.271190  7.281551            0           0           0  
     10.690013  5.069540  8.232887            0           0           0  
      9.566751  3.663343  2.393954            0           0           0  
     11.227071  3.682393  5.937830            0           0           0  
      9.989946  5.066923  0.000000            0           0           0  
      2.795628  9.277662  1.196977            0           0           0  
      4.478496  9.288067  4.785980            0           0           0  
      2.372432  7.874082  3.590931            0           0           0  
      3.952505  7.872571  7.223254            0           0           0  
      1.384246 10.685515  8.209067            0           0           0  
      0.256456  9.277662  2.393954            0           0           0  
      1.916007  9.287006  5.933566            0           0           0  
      0.679652 10.681242  0.000000            0           0           0  
      7.450775  7.874082  1.196977            0           0           0  
      9.114444  7.882286  4.789313            0           0           0  
      7.027580  6.470503  3.590931            0           0           0  
      8.607924  6.504496  7.255264            0           0           0  
      6.064488  9.364481  8.201098            0           0           0  
      4.911604  7.874082  2.393954            0           0           0  
      6.560253  7.865475  5.984790            0           0           0  
      5.334799  9.277662  0.000000            0           0           0  
     12.105922  6.470503  1.196977            0           0           0  
     13.770865  6.478153  4.798605            0           0           0  
     11.682727  5.066923  3.590931            0           0           0  
     13.231985  5.076935  7.304804            0           0           0  
     10.716533  7.887259  8.240367            0           0           0  
      9.566751  6.470503  2.393954            0           0           0  
     11.224709  6.483516  5.942110            0           0           0  
      9.989946  7.874082  0.000000            0           0           0  
      6.287582  3.650009 10.181228     0.100661    0.049598    0.724974  
      6.248063  6.518744 10.174537     0.078066   -0.028474    0.674474  
 
   2 f  =   22.477977 THz   141.233294 2PiTHz  749.784580 cm-1    92.961473 meV
             X         Y         Z           dx          dy          dz
      2.795628  0.856184  1.196977            0           0           0  
      4.478441  0.863747  4.788175            0           0           0  
      2.372432 -0.547396  3.590931            0           0           0  
      3.910218 -0.549612  7.264875            0           0           0  
      1.404514  2.261803  8.208006            0           0           0  
      0.256456  0.856184  2.393954            0           0           0  
      1.927561  0.875791  5.927305            0           0           0  
      0.679652  2.259763  0.000000            0           0           0  
      7.450775 -0.547396  1.196977            0           0           0  
      9.138224 -0.541152  4.785673            0           0           0  
      7.027580 -1.950976  3.590931            0           0           0  
      8.619372 -1.930270  7.279201            0           0           0  
      6.056298  0.771156  8.201239            0           0           0  
      4.911604 -0.547396  2.393954            0           0           0  
      6.605588 -0.531448  5.889257            0           0           0  
      5.334799  0.856184  0.000000            0           0           0  
     12.105922 -1.950976  1.196977            0           0           0  
     13.774063 -1.950403  4.794338            0           0           0  
     11.682727 -3.354556  3.590931            0           0           0  
     13.241175 -3.348564  7.292553            0           0           0  
     10.727219 -0.534021  8.232560            0           0           0  
      9.566751 -1.950976  2.393954            0           0           0  
     11.241264 -1.935348  5.941606            0           0           0  
      9.989946 -0.547396  0.000000            0           0           0  
      2.795628  3.663343  1.196977            0           0           0  
      4.485531  3.674737  4.787554            0           0           0  
      2.372432  2.259763  3.590931            0           0           0  
      3.954996  2.274535  7.230936            0           0           0  
      1.422011  5.069262  8.215441            0           0           0  
      0.256456  3.663343  2.393954            0           0           0  
      1.927070  3.681343  5.934067            0           0           0  
      0.679652  5.066923  0.000000            0           0           0  
      7.450775  2.259763  1.196977            0           0           0  
      9.113949  2.266171  4.788244            0           0           0  
      7.027580  0.856184  3.590931            0           0           0  
      8.609463  0.856289  7.260805            0           0           0  
      6.052443  3.508248  8.409661            0           0           0  
      4.911604  2.259763  2.393954            0           0           0  
      6.562591  2.310861  5.988205            0           0           0  
      5.334799  3.663343  0.000000            0           0           0  
     12.105922  0.856184  1.196977            0           0           0  
     13.780951  0.863682  4.789406            0           0           0  
     11.682727 -0.547396  3.590931            0           0           0  
     13.254625 -0.533300  7.276247            0           0           0  
     10.708910  2.262355  8.231048            0           0           0  
      9.566751  0.856184  2.393954            0           0           0  
     11.242057  0.875240  5.936386            0           0           0  
      9.989946  2.259763  0.000000            0           0           0  
      2.795628  6.470503  1.196977            0           0           0  
      4.488009  6.466116  4.788091            0           0           0  
      2.372432  5.066923  3.590931            0           0           0  
      4.008134  5.072666  7.271881            0           0           0  
      1.400635  7.869322  8.207175            0           0           0  
      0.256456  6.470503  2.393954            0           0           0  
      1.925374  6.476116  5.935419            0           0           0  
      0.679652  7.874082  0.000000            0           0           0  
      7.450775  5.066923  1.196977            0           0           0  
      9.086403  5.070384  4.802185            0           0           0  
      7.027580  3.663343  3.590931            0           0           0  
      8.602098  3.662584  7.263250            0           0           0  
      6.046664  6.611358  8.395775            0           0           0  
      4.911604  5.066923  2.393954            0           0           0  
      6.533272  5.089953  6.102859            0           0           0  
      5.334799  6.470503  0.000000            0           0           0  
     12.105922  3.663343  1.196977            0           0           0  
     13.771391  3.674986  4.795740            0           0           0  
     11.682727  2.259763  3.590931            0           0           0  
     13.241341  2.271190  7.281551            0           0           0  
     10.690013  5.069540  8.232887            0           0           0  
      9.566751  3.663343  2.393954            0           0           0  
     11.227071  3.682393  5.937830            0           0           0  
      9.989946  5.066923  0.000000            0           0           0  
      2.795628  9.277662  1.196977            0           0           0  
      4.478496  9.288067  4.785980            0           0           0  
      2.372432  7.874082  3.590931            0           0           0  
      3.952505  7.872571  7.223254            0           0           0  
      1.384246 10.685515  8.209067            0           0           0  
      0.256456  9.277662  2.393954            0           0           0  
      1.916007  9.287006  5.933566            0           0           0  
      0.679652 10.681242  0.000000            0           0           0  
      7.450775  7.874082  1.196977            0           0           0  
      9.114444  7.882286  4.789313            0           0           0  
      7.027580  6.470503  3.590931            0           0           0  
      8.607924  6.504496  7.255264            0           0           0  
      6.064488  9.364481  8.201098            0           0           0  
      4.911604  7.874082  2.393954            0           0           0  
      6.560253  7.865475  5.984790            0           0           0  
      5.334799  9.277662  0.000000            0           0           0  
     12.105922  6.470503  1.196977            0           0           0  
     13.770865  6.478153  4.798605            0           0           0  
     11.682727  5.066923  3.590931            0           0           0  
     13.231985  5.076935  7.304804            0           0           0  
     10.716533  7.887259  8.240367            0           0           0  
      9.566751  6.470503  2.393954            0           0           0  
     11.224709  6.483516  5.942110            0           0           0  
      9.989946  7.874082  0.000000            0           0           0  
      6.287582  3.650009 10.181228     0.093200    0.049361    0.671335  
      6.248063  6.518744 10.174537    -0.084478    0.036010   -0.727841  
 
   3 f  =    3.650292 THz    22.935459 2PiTHz  121.760619 cm-1    15.096398 meV
             X         Y         Z           dx          dy          dz
      2.795628  0.856184  1.196977            0           0           0  
      4.478441  0.863747  4.788175            0           0           0  
      2.372432 -0.547396  3.590931            0           0           0  
      3.910218 -0.549612  7.264875            0           0           0  
      1.404514  2.261803  8.208006            0           0           0  
      0.256456  0.856184  2.393954            0           0           0  
      1.927561  0.875791  5.927305            0           0           0  
      0.679652  2.259763  0.000000            0           0           0  
      7.450775 -0.547396  1.196977            0           0           0  
      9.138224 -0.541152  4.785673            0           0           0  
      7.027580 -1.950976  3.590931            0           0           0  
      8.619372 -1.930270  7.279201            0           0           0  
      6.056298  0.771156  8.201239            0           0           0  
      4.911604 -0.547396  2.393954            0           0           0  
      6.605588 -0.531448  5.889257            0           0           0  
      5.334799  0.856184  0.000000            0           0           0  
     12.105922 -1.950976  1.196977            0           0           0  
     13.774063 -1.950403  4.794338            0           0           0  
     11.682727 -3.354556  3.590931            0           0           0  
     13.241175 -3.348564  7.292553            0           0           0  
     10.727219 -0.534021  8.232560            0           0           0  
      9.566751 -1.950976  2.393954            0           0           0  
     11.241264 -1.935348  5.941606            0           0           0  
      9.989946 -0.547396  0.000000            0           0           0  
      2.795628  3.663343  1.196977            0           0           0  
      4.485531  3.674737  4.787554            0           0           0  
      2.372432  2.259763  3.590931            0           0           0  
      3.954996  2.274535  7.230936            0           0           0  
      1.422011  5.069262  8.215441            0           0           0  
      0.256456  3.663343  2.393954            0           0           0  
      1.927070  3.681343  5.934067            0           0           0  
      0.679652  5.066923  0.000000            0           0           0  
      7.450775  2.259763  1.196977            0           0           0  
      9.113949  2.266171  4.788244            0           0           0  
      7.027580  0.856184  3.590931            0           0           0  
      8.609463  0.856289  7.260805            0           0           0  
      6.052443  3.508248  8.409661            0           0           0  
      4.911604  2.259763  2.393954            0           0           0  
      6.562591  2.310861  5.988205            0           0           0  
      5.334799  3.663343  0.000000            0           0           0  
     12.105922  0.856184  1.196977            0           0           0  
     13.780951  0.863682  4.789406            0           0           0  
     11.682727 -0.547396  3.590931            0           0           0  
     13.254625 -0.533300  7.276247            0           0           0  
     10.708910  2.262355  8.231048            0           0           0  
      9.566751  0.856184  2.393954            0           0           0  
     11.242057  0.875240  5.936386            0           0           0  
      9.989946  2.259763  0.000000            0           0           0  
      2.795628  6.470503  1.196977            0           0           0  
      4.488009  6.466116  4.788091            0           0           0  
      2.372432  5.066923  3.590931            0           0           0  
      4.008134  5.072666  7.271881            0           0           0  
      1.400635  7.869322  8.207175            0           0           0  
      0.256456  6.470503  2.393954            0           0           0  
      1.925374  6.476116  5.935419            0           0           0  
      0.679652  7.874082  0.000000            0           0           0  
      7.450775  5.066923  1.196977            0           0           0  
      9.086403  5.070384  4.802185            0           0           0  
      7.027580  3.663343  3.590931            0           0           0  
      8.602098  3.662584  7.263250            0           0           0  
      6.046664  6.611358  8.395775            0           0           0  
      4.911604  5.066923  2.393954            0           0           0  
      6.533272  5.089953  6.102859            0           0           0  
      5.334799  6.470503  0.000000            0           0           0  
     12.105922  3.663343  1.196977            0           0           0  
     13.771391  3.674986  4.795740            0           0           0  
     11.682727  2.259763  3.590931            0           0           0  
     13.241341  2.271190  7.281551            0           0           0  
     10.690013  5.069540  8.232887            0           0           0  
      9.566751  3.663343  2.393954            0           0           0  
     11.227071  3.682393  5.937830            0           0           0  
      9.989946  5.066923  0.000000            0           0           0  
      2.795628  9.277662  1.196977            0           0           0  
      4.478496  9.288067  4.785980            0           0           0  
      2.372432  7.874082  3.590931            0           0           0  
      3.952505  7.872571  7.223254            0           0           0  
      1.384246 10.685515  8.209067            0           0           0  
      0.256456  9.277662  2.393954            0           0           0  
      1.916007  9.287006  5.933566            0           0           0  
      0.679652 10.681242  0.000000            0           0           0  
      7.450775  7.874082  1.196977            0           0           0  
      9.114444  7.882286  4.789313            0           0           0  
      7.027580  6.470503  3.590931            0           0           0  
      8.607924  6.504496  7.255264            0           0           0  
      6.064488  9.364481  8.201098            0           0           0  
      4.911604  7.874082  2.393954            0           0           0  
      6.560253  7.865475  5.984790            0           0           0  
      5.334799  9.277662  0.000000            0           0           0  
     12.105922  6.470503  1.196977            0           0           0  
     13.770865  6.478153  4.798605            0           0           0  
     11.682727  5.066923  3.590931            0           0           0  
     13.231985  5.076935  7.304804            0           0           0  
     10.716533  7.887259  8.240367            0           0           0  
      9.566751  6.470503  2.393954            0           0           0  
     11.224709  6.483516  5.942110            0           0           0  
      9.989946  7.874082  0.000000            0           0           0  
      6.287582  3.650009 10.181228     0.149344   -0.751204    0.034677  
      6.248063  6.518744 10.174537    -0.148314   -0.624506   -0.013520  
 
   4 f  =    2.884675 THz    18.124945 2PiTHz   96.222386 cm-1    11.930060 meV
             X         Y         Z           dx          dy          dz
      2.795628  0.856184  1.196977            0           0           0  
      4.478441  0.863747  4.788175            0           0           0  
      2.372432 -0.547396  3.590931            0           0           0  
      3.910218 -0.549612  7.264875            0           0           0  
      1.404514  2.261803  8.208006            0           0           0  
      0.256456  0.856184  2.393954            0           0           0  
      1.927561  0.875791  5.927305            0           0           0  
      0.679652  2.259763  0.000000            0           0           0  
      7.450775 -0.547396  1.196977            0           0           0  
      9.138224 -0.541152  4.785673            0           0           0  
      7.027580 -1.950976  3.590931            0           0           0  
      8.619372 -1.930270  7.279201            0           0           0  
      6.056298  0.771156  8.201239            0           0           0  
      4.911604 -0.547396  2.393954            0           0           0  
      6.605588 -0.531448  5.889257            0           0           0  
      5.334799  0.856184  0.000000            0           0           0  
     12.105922 -1.950976  1.196977            0           0           0  
     13.774063 -1.950403  4.794338            0           0           0  
     11.682727 -3.354556  3.590931            0           0           0  
     13.241175 -3.348564  7.292553            0           0           0  
     10.727219 -0.534021  8.232560            0           0           0  
      9.566751 -1.950976  2.393954            0           0           0  
     11.241264 -1.935348  5.941606            0           0           0  
      9.989946 -0.547396  0.000000            0           0           0  
      2.795628  3.663343  1.196977            0           0           0  
      4.485531  3.674737  4.787554            0           0           0  
      2.372432  2.259763  3.590931            0           0           0  
      3.954996  2.274535  7.230936            0           0           0  
      1.422011  5.069262  8.215441            0           0           0  
      0.256456  3.663343  2.393954            0           0           0  
      1.927070  3.681343  5.934067            0           0           0  
      0.679652  5.066923  0.000000            0           0           0  
      7.450775  2.259763  1.196977            0           0           0  
      9.113949  2.266171  4.788244            0           0           0  
      7.027580  0.856184  3.590931            0           0           0  
      8.609463  0.856289  7.260805            0           0           0  
      6.052443  3.508248  8.409661            0           0           0  
      4.911604  2.259763  2.393954            0           0           0  
      6.562591  2.310861  5.988205            0           0           0  
      5.334799  3.663343  0.000000            0           0           0  
     12.105922  0.856184  1.196977            0           0           0  
     13.780951  0.863682  4.789406            0           0           0  
     11.682727 -0.547396  3.590931            0           0           0  
     13.254625 -0.533300  7.276247            0           0           0  
     10.708910  2.262355  8.231048            0           0           0  
      9.566751  0.856184  2.393954            0           0           0  
     11.242057  0.875240  5.936386            0           0           0  
      9.989946  2.259763  0.000000            0           0           0  
      2.795628  6.470503  1.196977            0           0           0  
      4.488009  6.466116  4.788091            0           0           0  
      2.372432  5.066923  3.590931            0           0           0  
      4.008134  5.072666  7.271881            0           0           0  
      1.400635  7.869322  8.207175            0           0           0  
      0.256456  6.470503  2.393954            0           0           0  
      1.925374  6.476116  5.935419            0           0           0  
      0.679652  7.874082  0.000000            0           0           0  
      7.450775  5.066923  1.196977            0           0           0  
      9.086403  5.070384  4.802185            0           0           0  
      7.027580  3.663343  3.590931            0           0           0  
      8.602098  3.662584  7.263250            0           0           0  
      6.046664  6.611358  8.395775            0           0           0  
      4.911604  5.066923  2.393954            0           0           0  
      6.533272  5.089953  6.102859            0           0           0  
      5.334799  6.470503  0.000000            0           0           0  
     12.105922  3.663343  1.196977            0           0           0  
     13.771391  3.674986  4.795740            0           0           0  
     11.682727  2.259763  3.590931            0           0           0  
     13.241341  2.271190  7.281551            0           0           0  
     10.690013  5.069540  8.232887            0           0           0  
      9.566751  3.663343  2.393954            0           0           0  
     11.227071  3.682393  5.937830            0           0           0  
      9.989946  5.066923  0.000000            0           0           0  
      2.795628  9.277662  1.196977            0           0           0  
      4.478496  9.288067  4.785980            0           0           0  
      2.372432  7.874082  3.590931            0           0           0  
      3.952505  7.872571  7.223254            0           0           0  
      1.384246 10.685515  8.209067            0           0           0  
      0.256456  9.277662  2.393954            0           0           0  
      1.916007  9.287006  5.933566            0           0           0  
      0.679652 10.681242  0.000000            0           0           0  
      7.450775  7.874082  1.196977            0           0           0  
      9.114444  7.882286  4.789313            0           0           0  
      7.027580  6.470503  3.590931            0           0           0  
      8.607924  6.504496  7.255264            0           0           0  
      6.064488  9.364481  8.201098            0           0           0  
      4.911604  7.874082  2.393954            0           0           0  
      6.560253  7.865475  5.984790            0           0           0  
      5.334799  9.277662  0.000000            0           0           0  
     12.105922  6.470503  1.196977            0           0           0  
     13.770865  6.478153  4.798605            0           0           0  
     11.682727  5.066923  3.590931            0           0           0  
     13.231985  5.076935  7.304804            0           0           0  
     10.716533  7.887259  8.240367            0           0           0  
      9.566751  6.470503  2.393954            0           0           0  
     11.224709  6.483516  5.942110            0           0           0  
      9.989946  7.874082  0.000000            0           0           0  
      6.287582  3.650009 10.181228    -0.820267   -0.155542    0.125426  
      6.248063  6.518744 10.174537     0.517316   -0.123523   -0.066050  
 
   5 f  =    2.323732 THz    14.600439 2PiTHz   77.511357 cm-1     9.610187 meV
             X         Y         Z           dx          dy          dz
      2.795628  0.856184  1.196977            0           0           0  
      4.478441  0.863747  4.788175            0           0           0  
      2.372432 -0.547396  3.590931            0           0           0  
      3.910218 -0.549612  7.264875            0           0           0  
      1.404514  2.261803  8.208006            0           0           0  
      0.256456  0.856184  2.393954            0           0           0  
      1.927561  0.875791  5.927305            0           0           0  
      0.679652  2.259763  0.000000            0           0           0  
      7.450775 -0.547396  1.196977            0           0           0  
      9.138224 -0.541152  4.785673            0           0           0  
      7.027580 -1.950976  3.590931            0           0           0  
      8.619372 -1.930270  7.279201            0           0           0  
      6.056298  0.771156  8.201239            0           0           0  
      4.911604 -0.547396  2.393954            0           0           0  
      6.605588 -0.531448  5.889257            0           0           0  
      5.334799  0.856184  0.000000            0           0           0  
     12.105922 -1.950976  1.196977            0           0           0  
     13.774063 -1.950403  4.794338            0           0           0  
     11.682727 -3.354556  3.590931            0           0           0  
     13.241175 -3.348564  7.292553            0           0           0  
     10.727219 -0.534021  8.232560            0           0           0  
      9.566751 -1.950976  2.393954            0           0           0  
     11.241264 -1.935348  5.941606            0           0           0  
      9.989946 -0.547396  0.000000            0           0           0  
      2.795628  3.663343  1.196977            0           0           0  
      4.485531  3.674737  4.787554            0           0           0  
      2.372432  2.259763  3.590931            0           0           0  
      3.954996  2.274535  7.230936            0           0           0  
      1.422011  5.069262  8.215441            0           0           0  
      0.256456  3.663343  2.393954            0           0           0  
      1.927070  3.681343  5.934067            0           0           0  
      0.679652  5.066923  0.000000            0           0           0  
      7.450775  2.259763  1.196977            0           0           0  
      9.113949  2.266171  4.788244            0           0           0  
      7.027580  0.856184  3.590931            0           0           0  
      8.609463  0.856289  7.260805            0           0           0  
      6.052443  3.508248  8.409661            0           0           0  
      4.911604  2.259763  2.393954            0           0           0  
      6.562591  2.310861  5.988205            0           0           0  
      5.334799  3.663343  0.000000            0           0           0  
     12.105922  0.856184  1.196977            0           0           0  
     13.780951  0.863682  4.789406            0           0           0  
     11.682727 -0.547396  3.590931            0           0           0  
     13.254625 -0.533300  7.276247            0           0           0  
     10.708910  2.262355  8.231048            0           0           0  
      9.566751  0.856184  2.393954            0           0           0  
     11.242057  0.875240  5.936386            0           0           0  
      9.989946  2.259763  0.000000            0           0           0  
      2.795628  6.470503  1.196977            0           0           0  
      4.488009  6.466116  4.788091            0           0           0  
      2.372432  5.066923  3.590931            0           0           0  
      4.008134  5.072666  7.271881            0           0           0  
      1.400635  7.869322  8.207175            0           0           0  
      0.256456  6.470503  2.393954            0           0           0  
      1.925374  6.476116  5.935419            0           0           0  
      0.679652  7.874082  0.000000            0           0           0  
      7.450775  5.066923  1.196977            0           0           0  
      9.086403  5.070384  4.802185            0           0           0  
      7.027580  3.663343  3.590931            0           0           0  
      8.602098  3.662584  7.263250            0           0           0  
      6.046664  6.611358  8.395775            0           0           0  
      4.911604  5.066923  2.393954            0           0           0  
      6.533272  5.089953  6.102859            0           0           0  
      5.334799  6.470503  0.000000            0           0           0  
     12.105922  3.663343  1.196977            0           0           0  
     13.771391  3.674986  4.795740            0           0           0  
     11.682727  2.259763  3.590931            0           0           0  
     13.241341  2.271190  7.281551            0           0           0  
     10.690013  5.069540  8.232887            0           0           0  
      9.566751  3.663343  2.393954            0           0           0  
     11.227071  3.682393  5.937830            0           0           0  
      9.989946  5.066923  0.000000            0           0           0  
      2.795628  9.277662  1.196977            0           0           0  
      4.478496  9.288067  4.785980            0           0           0  
      2.372432  7.874082  3.590931            0           0           0  
      3.952505  7.872571  7.223254            0           0           0  
      1.384246 10.685515  8.209067            0           0           0  
      0.256456  9.277662  2.393954            0           0           0  
      1.916007  9.287006  5.933566            0           0           0  
      0.679652 10.681242  0.000000            0           0           0  
      7.450775  7.874082  1.196977            0           0           0  
      9.114444  7.882286  4.789313            0           0           0  
      7.027580  6.470503  3.590931            0           0           0  
      8.607924  6.504496  7.255264            0           0           0  
      6.064488  9.364481  8.201098            0           0           0  
      4.911604  7.874082  2.393954            0           0           0  
      6.560253  7.865475  5.984790            0           0           0  
      5.334799  9.277662  0.000000            0           0           0  
     12.105922  6.470503  1.196977            0           0           0  
     13.770865  6.478153  4.798605            0           0           0  
     11.682727  5.066923  3.590931            0           0           0  
     13.231985  5.076935  7.304804            0           0           0  
     10.716533  7.887259  8.240367            0           0           0  
      9.566751  6.470503  2.393954            0           0           0  
     11.224709  6.483516  5.942110            0           0           0  
      9.989946  7.874082  0.000000            0           0           0  
      6.287582  3.650009 10.181228    -0.533634    0.089054    0.067780  
      6.248063  6.518744 10.174537    -0.832118   -0.035408    0.095055  
 
   6 f/i=    2.049267 THz    12.875925 2PiTHz   68.356193 cm-1     8.475091 meV
             X         Y         Z           dx          dy          dz
      2.795628  0.856184  1.196977            0           0           0  
      4.478441  0.863747  4.788175            0           0           0  
      2.372432 -0.547396  3.590931            0           0           0  
      3.910218 -0.549612  7.264875            0           0           0  
      1.404514  2.261803  8.208006            0           0           0  
      0.256456  0.856184  2.393954            0           0           0  
      1.927561  0.875791  5.927305            0           0           0  
      0.679652  2.259763  0.000000            0           0           0  
      7.450775 -0.547396  1.196977            0           0           0  
      9.138224 -0.541152  4.785673            0           0           0  
      7.027580 -1.950976  3.590931            0           0           0  
      8.619372 -1.930270  7.279201            0           0           0  
      6.056298  0.771156  8.201239            0           0           0  
      4.911604 -0.547396  2.393954            0           0           0  
      6.605588 -0.531448  5.889257            0           0           0  
      5.334799  0.856184  0.000000            0           0           0  
     12.105922 -1.950976  1.196977            0           0           0  
     13.774063 -1.950403  4.794338            0           0           0  
     11.682727 -3.354556  3.590931            0           0           0  
     13.241175 -3.348564  7.292553            0           0           0  
     10.727219 -0.534021  8.232560            0           0           0  
      9.566751 -1.950976  2.393954            0           0           0  
     11.241264 -1.935348  5.941606            0           0           0  
      9.989946 -0.547396  0.000000            0           0           0  
      2.795628  3.663343  1.196977            0           0           0  
      4.485531  3.674737  4.787554            0           0           0  
      2.372432  2.259763  3.590931            0           0           0  
      3.954996  2.274535  7.230936            0           0           0  
      1.422011  5.069262  8.215441            0           0           0  
      0.256456  3.663343  2.393954            0           0           0  
      1.927070  3.681343  5.934067            0           0           0  
      0.679652  5.066923  0.000000            0           0           0  
      7.450775  2.259763  1.196977            0           0           0  
      9.113949  2.266171  4.788244            0           0           0  
      7.027580  0.856184  3.590931            0           0           0  
      8.609463  0.856289  7.260805            0           0           0  
      6.052443  3.508248  8.409661            0           0           0  
      4.911604  2.259763  2.393954            0           0           0  
      6.562591  2.310861  5.988205            0           0           0  
      5.334799  3.663343  0.000000            0           0           0  
     12.105922  0.856184  1.196977            0           0           0  
     13.780951  0.863682  4.789406            0           0           0  
     11.682727 -0.547396  3.590931            0           0           0  
     13.254625 -0.533300  7.276247            0           0           0  
     10.708910  2.262355  8.231048            0           0           0  
      9.566751  0.856184  2.393954            0           0           0  
     11.242057  0.875240  5.936386            0           0           0  
      9.989946  2.259763  0.000000            0           0           0  
      2.795628  6.470503  1.196977            0           0           0  
      4.488009  6.466116  4.788091            0           0           0  
      2.372432  5.066923  3.590931            0           0           0  
      4.008134  5.072666  7.271881            0           0           0  
      1.400635  7.869322  8.207175            0           0           0  
      0.256456  6.470503  2.393954            0           0           0  
      1.925374  6.476116  5.935419            0           0           0  
      0.679652  7.874082  0.000000            0           0           0  
      7.450775  5.066923  1.196977            0           0           0  
      9.086403  5.070384  4.802185            0           0           0  
      7.027580  3.663343  3.590931            0           0           0  
      8.602098  3.662584  7.263250            0           0           0  
      6.046664  6.611358  8.395775            0           0           0  
      4.911604  5.066923  2.393954            0           0           0  
      6.533272  5.089953  6.102859            0           0           0  
      5.334799  6.470503  0.000000            0           0           0  
     12.105922  3.663343  1.196977            0           0           0  
     13.771391  3.674986  4.795740            0           0           0  
     11.682727  2.259763  3.590931            0           0           0  
     13.241341  2.271190  7.281551            0           0           0  
     10.690013  5.069540  8.232887            0           0           0  
      9.566751  3.663343  2.393954            0           0           0  
     11.227071  3.682393  5.937830            0           0           0  
      9.989946  5.066923  0.000000            0           0           0  
      2.795628  9.277662  1.196977            0           0           0  
      4.478496  9.288067  4.785980            0           0           0  
      2.372432  7.874082  3.590931            0           0           0  
      3.952505  7.872571  7.223254            0           0           0  
      1.384246 10.685515  8.209067            0           0           0  
      0.256456  9.277662  2.393954            0           0           0  
      1.916007  9.287006  5.933566            0           0           0  
      0.679652 10.681242  0.000000            0           0           0  
      7.450775  7.874082  1.196977            0           0           0  
      9.114444  7.882286  4.789313            0           0           0  
      7.027580  6.470503  3.590931            0           0           0  
      8.607924  6.504496  7.255264            0           0           0  
      6.064488  9.364481  8.201098            0           0           0  
      4.911604  7.874082  2.393954            0           0           0  
      6.560253  7.865475  5.984790            0           0           0  
      5.334799  9.277662  0.000000            0           0           0  
     12.105922  6.470503  1.196977            0           0           0  
     13.770865  6.478153  4.798605            0           0           0  
     11.682727  5.066923  3.590931            0           0           0  
     13.231985  5.076935  7.304804            0           0           0  
     10.716533  7.887259  8.240367            0           0           0  
      9.566751  6.470503  2.393954            0           0           0  
     11.224709  6.483516  5.942110            0           0           0  
      9.989946  7.874082  0.000000            0           0           0  
      6.287582  3.650009 10.181228     0.035684    0.631405   -0.046836  
      6.248063  6.518744 10.174537     0.068817   -0.769008   -0.041844  
 
 Finite differences POTIM=  5.000000000000000E-002
  Warning from LATTYP: Monoclinic adjustement (A1->A3, A2->A1, A3->A2)!
  Warning from LATTYP: Got some problem with cell dimensions!
  Tried to take original basis but could not verify dimensions!
  LATTYP: Found a simple monoclinic cell.
 ALAT       =    15.6296026899
 B/A-ratio  =     1.1758992359
 C/A-ratio  =     1.7960530202
 COS(beta)  =    -0.9339475705
  
  Lattice vectors:
  
 A1 = ( -13.9654422400,  -7.0178987800,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000, -18.3788378600)
 A3 = (  27.9308844800,   2.8071595100,   0.0000000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


Analysis of constrained symmetry for selective dynamics:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple monoclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  4 trial point group operations.


The constrained configuration has the point symmetry C_1 .
 
 KPOINTS: mesh auto                               

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      2 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.000000  0.500000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.013426  0.044529  0.000000      1.000000
 
     LOOP+:  cpu time  728.8592: real time  729.4562
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP on root node   163211. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:      45345. kBytes
   fftplans  :       7318. kBytes
   grid      :      27607. kBytes
   one-center:       1524. kBytes
   wavefun   :      51417. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     7527.764
                            User time (sec):     7492.919
                          System time (sec):       34.845
                         Elapsed time (sec):     7571.931
  
                   Maximum memory used (kb):           0.
                   Average memory used (kb):           0.
  
                          Minor page faults:     10719594
                          Major page faults:            0
                 Voluntary context switches:        11892
