 vasp.6.5.2 dev (build Oct 24 2025 15:29:41) complex                             
 executed on             LinuxGNU date 2025.12.16  17:41:21
 running   22 mpi-ranks, with    1 threads/rank, on    1 nodes
 distrk:  each k-point on   22 cores,    1 groups
 distr:  one band on NCORE=   1 cores,   22 groups


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


 INCAR:
   SYSTEM = diamond
   ALGO = Normal
   ISMEAR = 0
   SIGMA = 0.1
   EFERMI = MIDGAP
   LREAL = A
   LWAVE = .FALSE.
   LCHARG = .FALSE.

 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   147.1560 eV,   10.8157 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE C 08Apr2002                                                                     
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.200    partial core radius                                                         
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                                          
   RCORE  =    1.500    outmost cutoff radius                                                       
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)                               
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  644.873                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.529    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.501    radius for radial grids                                                     
   RDEPT  =    1.300    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    4 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50      -273.3789   2.0000                                                             
     2  0  0.50       -13.7508   2.0000                                                             
     2  1  0.50        -5.2854   2.0000                                                             
     3  2  1.50        -5.4423   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -13.7508458     23  1.200                                                                 
     0     -8.2022199     23  1.200                                                                 
     1     -5.2854383     23  1.500                                                                 
     1     34.0145650     23  1.500                                                                 
     2     -5.4423304      7  1.500                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density 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         = 25.13
 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry 
 Optimized for a Real-space Cutoff    1.30 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8    10.053   115.676    0.49E-03    0.72E-03    0.18E-06
   0      8    10.053    87.132    0.49E-03    0.71E-03    0.18E-06
   1      7    10.053     4.429    0.32E-03    0.31E-03    0.18E-06
   1      7    10.053     2.733    0.23E-03    0.19E-03    0.20E-06
  PAW_PBE C 08Apr2002                   :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0288 (will be added to EATOM!!)


 POSCAR: 400.
  positions in direct lattice
  No initial velocities read in


 exchange-correlation table for PE
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000



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


 ion  position               nearest neighbor table
   1  0.005  0.994  0.001- 125 1.50 116 1.53  80 1.54 128 1.58
   2  0.240  0.007  0.002- 113 1.49  77 1.51 125 1.60 126 1.65
   3  0.498  0.997  0.010-  78 1.43 127 1.54 114 1.54 126 1.62
   4  0.759  0.995  0.994- 128 1.41  79 1.53 127 1.57 115 1.58
   5  0.999  0.249  0.005-  68 1.48 120 1.51 113 1.53 116 1.58
   6  0.241  0.246  0.010-  65 1.47 113 1.51 117 1.55 114 1.59
   7  0.511  0.238  0.998- 115 1.49 118 1.54 114 1.55  66 1.57
   8  0.748  0.256  0.002- 119 1.47  67 1.49 116 1.53 115 1.58
   9  0.999  0.501  0.003-  72 1.55 117 1.55 124 1.56 120 1.61
  10  0.248  0.508  0.994- 117 1.49 121 1.52 118 1.59  69 1.60
  11  0.499  0.501  0.995- 122 1.55  70 1.55 118 1.57 119 1.58
  12  0.743  0.502  0.009-  71 1.51 119 1.57 123 1.57 120 1.59
  13  0.999  0.750  0.002- 121 1.52 128 1.53  76 1.54 124 1.58
  14  0.246  0.757  0.986- 125 1.50 121 1.54  73 1.60 122 1.63
  15  0.501  0.753  0.996- 122 1.51 123 1.53  74 1.55 126 1.55
  16  0.741  0.756  0.004- 127 1.45 123 1.47  75 1.55 124 1.60
  17  0.010  0.988  0.254-  77 1.45  96 1.56  80 1.58  68 1.67
  18  0.248  0.996  0.257-  93 1.47  77 1.50  78 1.53  65 1.63
  19  0.510  0.994  0.245-  79 1.51  94 1.57  66 1.58  78 1.60
  20  0.758  0.001  0.245-  80 1.50  95 1.57  79 1.60  67 1.63
  21  0.995  0.267  0.242-  72 1.43  68 1.57  84 1.58  65 1.61
  22  0.251  0.249  0.244-  65 1.42  66 1.54  81 1.55  69 1.57
  23  0.505  0.248  0.252-  67 1.49  82 1.52  70 1.55  66 1.58
  24  0.751  0.255  0.249-  71 1.53  68 1.54  67 1.54  83 1.57
  25  0.003  0.505  0.255-  76 1.45  88 1.47  69 1.56  72 1.58
  26  0.248  0.504  0.254-  69 1.55  85 1.55  73 1.56  70 1.56
  27  0.499  0.506  0.247-  74 1.55  71 1.56  70 1.60  86 1.62
  28  0.748  0.501  0.250-  71 1.47  75 1.55  72 1.59  87 1.64
  29  0.006  0.745  0.243-  73 1.52  76 1.55  80 1.57  92 1.57
  30  0.246  0.749  0.248-  73 1.49  74 1.57  89 1.59  77 1.64
  31  0.491  0.751  0.257-  74 1.53  78 1.54  90 1.54  75 1.63
  32  0.762  0.748  0.249-  76 1.45  91 1.50  79 1.57  75 1.58
  33  0.996  0.007  0.494-  84 1.48  96 1.51 112 1.52  93 1.64
  34  0.259  0.997  0.506-  81 1.53  94 1.54 109 1.57  93 1.69
  35  0.506  0.998  0.493-  94 1.51  95 1.53  82 1.53 110 1.58
  36  0.750  0.001  0.502- 111 1.53  96 1.53  83 1.55  95 1.58
  37  0.001  0.244  0.506-  81 1.54 100 1.57  84 1.59  88 1.59
  38  0.252  0.253  0.493-  82 1.51  85 1.53  81 1.62  97 1.67
  39  0.492  0.249  0.507-  98 1.49  86 1.55  83 1.55  82 1.58
  40  0.747  0.249  0.497-  87 1.46  99 1.50  83 1.52  84 1.58
  41  0.998  0.499  0.499-  88 1.51 104 1.53  85 1.54  92 1.57
  42  0.240  0.503  0.507- 101 1.49  89 1.49  85 1.52  86 1.58
  43  0.497  0.501  0.500-  90 1.47  86 1.53 102 1.55  87 1.61
  44  0.751  0.507  0.494-  91 1.51  87 1.54  88 1.58 103 1.60
  45  0.001  0.753  0.497-  89 1.50  96 1.51 108 1.55  92 1.60
  46  0.253  0.749  0.495-  93 1.46  90 1.55  89 1.55 105 1.64
  47  0.504  0.741  0.503- 106 1.50  90 1.53  94 1.58  91 1.59
  48  0.753  0.746  0.501-  92 1.48  91 1.51 107 1.51  95 1.56
  49  0.996  0.998  0.758- 128 1.53 100 1.54 112 1.57 109 1.58
  50  0.251  0.003  0.751- 125 1.47  97 1.53 109 1.54 110 1.56
  51  0.500  0.005  0.746- 126 1.49  98 1.50 110 1.53 111 1.58
  52  0.754  0.997  0.745- 111 1.51 112 1.61 127 1.63  99 1.64
  53  0.006  0.247  0.750-  97 1.47 104 1.53 100 1.54 116 1.64
  54  0.246  0.256  0.751-  98 1.51  97 1.53 113 1.56 101 1.62
  55  0.495  0.247  0.750-  98 1.54  99 1.58 102 1.59 114 1.59
  56  0.748  0.250  0.755- 103 1.49 115 1.50 100 1.54  99 1.59
  57  0.998  0.506  0.747- 101 1.48 108 1.52 104 1.55 120 1.59
  58  0.244  0.502  0.752- 101 1.48 105 1.50 102 1.52 117 1.64
  59  0.506  0.499  0.742- 106 1.50 103 1.51 102 1.58 118 1.63
  60  0.754  0.489  0.759- 119 1.49 104 1.58 103 1.60 107 1.62
  61  0.987  0.765  0.750- 112 1.42 124 1.52 108 1.55 105 1.63
  62  0.243  0.748  0.749- 121 1.46 105 1.47 109 1.54 106 1.62
  63  0.505  0.754  0.750- 107 1.51 122 1.52 110 1.54 106 1.68
  64  0.749  0.754  0.750- 111 1.47 108 1.59 123 1.59 107 1.61
  65  0.190  0.194  0.188-  22 1.42   6 1.47  21 1.61  18 1.63
  66  0.438  0.186  0.189-  22 1.54   7 1.57  23 1.58  19 1.58
  67  0.686  0.199  0.183-   8 1.49  23 1.49  24 1.54  20 1.63
  68  0.938  0.190  0.185-   5 1.48  24 1.54  21 1.57  17 1.67
  69  0.192  0.439  0.189-  26 1.55  25 1.56  22 1.57  10 1.60
  70  0.438  0.437  0.184-  11 1.55  23 1.55  26 1.56  27 1.60
  71  0.689  0.441  0.192-  28 1.47  12 1.51  24 1.53  27 1.56
  72  0.940  0.440  0.191-  21 1.43   9 1.55  25 1.58  28 1.59
  73  0.190  0.694  0.180-  30 1.49  29 1.52  26 1.56  14 1.60
  74  0.436  0.693  0.184-  31 1.53  27 1.55  15 1.55  30 1.57
  75  0.689  0.689  0.191-  16 1.55  28 1.55  32 1.58  31 1.63
  76  0.938  0.681  0.188-  32 1.45  25 1.45  13 1.54  29 1.55
  77  0.185  0.949  0.186-  17 1.45  18 1.50   2 1.51  30 1.64
  78  0.434  0.937  0.184-   3 1.43  18 1.53  31 1.54  19 1.60
  79  0.693  0.938  0.179-  19 1.51   4 1.53  32 1.57  20 1.60
  80  0.940  0.935  0.187-  20 1.50   1 1.54  29 1.57  17 1.58
  81  0.188  0.181  0.433-  34 1.53  37 1.54  22 1.55  38 1.62
  82  0.435  0.184  0.436-  38 1.51  23 1.52  35 1.53  39 1.58
  83  0.681  0.189  0.439-  40 1.52  36 1.55  39 1.55  24 1.57
  84  0.938  0.186  0.434-  33 1.48  40 1.58  21 1.58  37 1.59
  85  0.184  0.439  0.443-  42 1.52  38 1.53  41 1.54  26 1.55
  86  0.431  0.436  0.444-  43 1.53  39 1.55  42 1.58  27 1.62
  87  0.691  0.426  0.449-  40 1.46  44 1.54  43 1.61  28 1.64
  88  0.942  0.437  0.432-  25 1.47  41 1.51  44 1.58  37 1.59
  89  0.183  0.684  0.441-  42 1.49  45 1.50  46 1.55  30 1.59
  90  0.440  0.679  0.443-  43 1.47  47 1.53  31 1.54  46 1.55
  91  0.696  0.691  0.431-  32 1.50  48 1.51  44 1.51  47 1.59
  92  0.933  0.690  0.434-  48 1.48  29 1.57  41 1.57  45 1.60
  93  0.195  0.926  0.435-  46 1.46  18 1.47  33 1.64  34 1.69
  94  0.445  0.934  0.435-  35 1.51  34 1.54  19 1.57  47 1.58
  95  0.692  0.935  0.435-  35 1.53  48 1.56  20 1.57  36 1.58
  96  0.936  0.936  0.442-  45 1.51  33 1.51  36 1.53  17 1.56
  97  0.185  0.188  0.696-  53 1.47  54 1.53  50 1.53  38 1.67
  98  0.430  0.187  0.688-  39 1.49  51 1.50  54 1.51  55 1.54
  99  0.686  0.195  0.679-  40 1.50  55 1.58  56 1.59  52 1.64
 100  0.935  0.185  0.696-  53 1.54  49 1.54  56 1.54  37 1.57
 101  0.178  0.453  0.688-  58 1.48  57 1.48  42 1.49  54 1.62
 102  0.429  0.439  0.688-  58 1.52  43 1.55  59 1.58  55 1.59
 103  0.688  0.431  0.689-  56 1.49  59 1.51  60 1.60  44 1.60
 104  0.945  0.433  0.685-  41 1.53  53 1.53  57 1.55  60 1.58
 105  0.184  0.684  0.694-  62 1.47  58 1.50  61 1.63  46 1.64
 106  0.439  0.682  0.684-  47 1.50  59 1.50  62 1.62  63 1.68
 107  0.688  0.686  0.684-  48 1.51  63 1.51  64 1.61  60 1.62
 108  0.942  0.690  0.684-  57 1.52  61 1.55  45 1.55  64 1.59
 109  0.188  0.934  0.696-  50 1.54  62 1.54  34 1.57  49 1.58
 110  0.441  0.940  0.684-  51 1.53  63 1.54  50 1.56  35 1.58
 111  0.692  0.933  0.687-  64 1.47  52 1.51  36 1.53  51 1.58
 112  0.948  0.936  0.678-  61 1.42  33 1.52  49 1.57  52 1.61
 113  0.184  0.188  0.941-   2 1.49   6 1.51   5 1.53  54 1.56
 114  0.434  0.184  0.943-   3 1.54   7 1.55  55 1.59   6 1.59
 115  0.692  0.186  0.936-   7 1.49  56 1.50   4 1.58   8 1.58
 116  0.933  0.179  0.949-   8 1.53   1 1.53   5 1.58  53 1.64
 117  0.187  0.433  0.950-  10 1.49   6 1.55   9 1.55  58 1.64
 118  0.441  0.425  0.939-   7 1.54  11 1.57  10 1.59  59 1.63
 119  0.690  0.435  0.939-   8 1.47  60 1.49  12 1.57  11 1.58
 120  0.936  0.431  0.940-   5 1.51  12 1.59  57 1.59   9 1.61
 121  0.183  0.693  0.927-  62 1.46  13 1.52  10 1.52  14 1.54
 122  0.443  0.689  0.935-  15 1.51  63 1.52  11 1.55  14 1.63
 123  0.686  0.693  0.944-  16 1.47  15 1.53  12 1.57  64 1.59
 124  0.935  0.690  0.934-  61 1.52   9 1.56  13 1.58  16 1.60
 125  0.188  0.939  0.930-  50 1.47  14 1.50   1 1.50   2 1.60
 126  0.440  0.942  0.927-  51 1.49  15 1.55   3 1.62   2 1.65
 127  0.684  0.931  0.943-  16 1.45   3 1.54   4 1.57  52 1.63
 128  0.930  0.935  0.943-   4 1.41  13 1.53  49 1.53   1 1.58

  LATTYP: Found a face centered cubic cell.
 ALAT       =    14.2679440000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   7.1339720000,   7.1339720000)
 A2 = (   7.1339720000,   0.0000000000,   7.1339720000)
 A3 = (   7.1339720000,   7.1339720000,   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 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 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 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :     726.1464

  direct lattice vectors                    reciprocal lattice vectors
     0.000000000  7.133972000  7.133972000    -0.070087183  0.070087183  0.070087183
     7.133972000  0.000000000  7.133972000     0.070087183 -0.070087183  0.070087183
     7.133972000  7.133972000  0.000000000     0.070087183  0.070087183 -0.070087183

  length of vectors
    10.088959956 10.088959956 10.088959956     0.121394562  0.121394562  0.121394562

  position of ions in fractional coordinates (direct lattice)
     0.005247455  0.993956965  0.000556759
     0.240109758  0.007200556  0.002412998
     0.498002339  0.996713342  0.010128822
     0.759344754  0.995232313  0.993694394
     0.999052112  0.248758737  0.005391674
     0.240558165  0.245603308  0.009953689
     0.511013436  0.238442132  0.998395040
     0.748273841  0.256219020  0.002233369
     0.998898810  0.500968128  0.002525289
     0.248342943  0.507995974  0.994172291
     0.498633333  0.501343221  0.995423872
     0.743123225  0.502342093  0.008558669
     0.998758151  0.749532548  0.001634886
     0.245948515  0.756758413  0.985966258
     0.501190145  0.752923920  0.995949234
     0.741340966  0.755901527  0.003522264
     0.010435745  0.988252495  0.253682296
     0.248277613  0.996011136  0.256521015
     0.509797625  0.994275447  0.244599004
     0.758011086  0.001288327  0.244691082
     0.994908788  0.267428555  0.242156620
     0.251279696  0.248806001  0.244313225
     0.505264682  0.248272216  0.251541419
     0.751112848  0.254744505  0.249021181
     0.002744254  0.504948771  0.254812857
     0.248153215  0.504436697  0.254447024
     0.499013880  0.505857260  0.247262119
     0.747795126  0.501281686  0.249880624
     0.006229579  0.744528637  0.243280540
     0.246370342  0.749393272  0.248178620
     0.490678101  0.751026498  0.257496565
     0.762211660  0.748456065  0.249283488
     0.996021701  0.006826230  0.494441386
     0.258690889  0.996827703  0.505635016
     0.505806220  0.998460059  0.492608333
     0.750373449  0.001162344  0.501762644
     0.000934039  0.244010888  0.505555867
     0.251537815  0.253044038  0.493073715
     0.492145522  0.248571993  0.506691782
     0.746583816  0.249465245  0.497086241
     0.997789273  0.499039985  0.498723293
     0.239961423  0.503117733  0.507227499
     0.496642442  0.500857760  0.499792991
     0.750602731  0.507139448  0.494392230
     0.000993812  0.753407977  0.496615629
     0.252549474  0.749236665  0.494641480
     0.503543340  0.741312121  0.502675580
     0.753351132  0.746308044  0.501005401
     0.995811718  0.998404485  0.757506411
     0.250929077  0.002630506  0.751316755
     0.499928792  0.004774732  0.745921363
     0.753555332  0.996534312  0.745160400
     0.005990928  0.247273368  0.749552164
     0.246283429  0.255830360  0.751493823
     0.495008643  0.246501049  0.749548717
     0.748271224  0.250190124  0.754598437
     0.997951537  0.505738708  0.747449050
     0.243807122  0.502054087  0.751669784
     0.505658347  0.499197495  0.741916496
     0.753628816  0.489125705  0.759024748
     0.987461806  0.764721997  0.750247388
     0.243313739  0.747876369  0.748963255
     0.505365080  0.753687688  0.749936496
     0.749261769  0.754096639  0.750392783
     0.189972110  0.193772828  0.188135106
     0.438476594  0.186421330  0.188975912
     0.686236093  0.198647210  0.182706419
     0.938327871  0.190474300  0.185315315
     0.191666778  0.439162430  0.188684920
     0.437518555  0.436639038  0.183553855
     0.688507560  0.440862874  0.191608225
     0.940144883  0.440362549  0.190502490
     0.189937183  0.693560365  0.180117375
     0.436362297  0.693439850  0.183784332
     0.688545925  0.689161834  0.191091335
     0.937887602  0.680638528  0.187972260
     0.184981507  0.948745267  0.185582280
     0.433531352  0.937026245  0.183946459
     0.692530339  0.937936730  0.179025938
     0.939770554  0.934642210  0.186880057
     0.187706248  0.180621366  0.432645526
     0.435233098  0.184130401  0.435998973
     0.680502983  0.189180295  0.438699653
     0.938091877  0.186315475  0.433606894
     0.183988886  0.438885149  0.442678979
     0.431184947  0.436162989  0.444062133
     0.691098214  0.426183387  0.448791318
     0.942372026  0.437098507  0.432471346
     0.182981652  0.684363170  0.440752805
     0.439795000  0.678834033  0.443485081
     0.696287570  0.690773768  0.431047787
     0.933377220  0.690159084  0.433768635
     0.195056213  0.925872648  0.435120059
     0.445041895  0.933533916  0.435278997
     0.691559368  0.935074027  0.434750425
     0.935942195  0.936280008  0.442275100
     0.184604735  0.187984226  0.695845442
     0.429593878  0.186687437  0.687688265
     0.686014920  0.195464084  0.678940236
     0.935292666  0.185382975  0.695730731
     0.177965795  0.452631911  0.687873891
     0.428764695  0.439441490  0.687898744
     0.688359006  0.431091737  0.688808963
     0.945314819  0.433421900  0.684602541
     0.184358100  0.683650909  0.693783541
     0.439436255  0.681557508  0.684487648
     0.688403994  0.685798073  0.683761562
     0.941751098  0.689839801  0.684179245
     0.187638040  0.934463074  0.695995639
     0.440812545  0.940212057  0.684180253
     0.692023637  0.933098738  0.687194834
     0.948424837  0.936053053  0.677760643
     0.184413531  0.188088779  0.940582214
     0.434002675  0.183933530  0.942752316
     0.692150976  0.186382240  0.936470908
     0.933151781  0.179430467  0.948870051
     0.187216891  0.432899865  0.950021641
     0.440834947  0.424656584  0.939272320
     0.689924908  0.434782833  0.939293596
     0.935549820  0.431318254  0.940128703
     0.182866745  0.692585712  0.926744625
     0.443152564  0.688922637  0.934836480
     0.685900079  0.692704740  0.943790138
     0.934984592  0.689602771  0.934196962
     0.187585371  0.938516226  0.929623632
     0.440491307  0.941547521  0.926921205
     0.684269573  0.931475981  0.942855079
     0.930252002  0.935085452  0.943277618

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4
                 5           5
                 6           6
                 7           7
                 8           8
                 9           9
                10          10
                11          11
                12          12
                13          13
                14          14
                15          15
                16          16
                17          17
                18          18
                19          19
                20          20
                21          21
                22          22
                23          23
                24          24
                25          25
                26          26
                27          27
                28          28
                29          29
                30          30
                31          31
                32          32
                33          33
                34          34
                35          35
                36          36
                37          37
                38          38
                39          39
                40          40
                41          41
                42          42
                43          43
                44          44
                45          45
                46          46
                47          47
                48          48
                49          49
                50          50
                51          51
                52          52
                53          53
                54          54
                55          55
                56          56
                57          57
                58          58
                59          59
                60          60
                61          61
                62          62
                63          63
                64          64
                65          65
                66          66
                67          67
                68          68
                69          69
                70          70
                71          71
                72          72
                73          73
                74          74
                75          75
                76          76
                77          77
                78          78
                79          79
                80          80
                81          81
                82          82
                83          83
                84          84
                85          85
                86          86
                87          87
                88          88
                89          89
                90          90
                91          91
                92          92
                93          93
                94          94
                95          95
                96          96
                97          97
                98          98
                99          99
               100         100
               101         101
               102         102
               103         103
               104         104
               105         105
               106         106
               107         107
               108         108
               109         109
               110         110
               111         111
               112         112
               113         113
               114         114
               115         115
               116         116
               117         117
               118         118
               119         119
               120         120
               121         121
               122         122
               123         123
               124         124
               125         125
               126         126
               127         127
               128         128

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



 KPOINTS: auto k-points                           

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
    -0.070087183  0.070087183  0.070087183     1.000000000  0.000000000 -0.000000000
     0.070087183 -0.070087183  0.070087183     0.000000000  1.000000000  0.000000000
     0.070087183  0.070087183 -0.070087183    -0.000000000 -0.000000000  1.000000000

  Length of vectors
     0.121394562  0.121394562  0.121394562

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=    330
   number of dos      NEDOS =    301   number of ions     NIONS =    128
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = 125000
   max r-space proj   IRMAX =   1638   max aug-charges    IRDMAX=   2231
   dimension x,y,z NGX =    50 NGY =   50 NGZ =   50
   dimension x,y,z NGXF=   100 NGYF=  100 NGZF=  100
   support grid    NGXF=   100 NGYF=  100 NGZF=  100
   ions per type =             128
   NGX,Y,Z   is equivalent  to a cutoff of   8.24,  8.24,  8.24 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  16.48, 16.48, 16.48 a.u.

 SYSTEM =  diamond                                 
 POSCAR =  400.                                    

 Startparameter for this run:
   NWRITE =      2    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
 Electronic Relaxation 1
   ENCUT  =  400.0 eV  29.40 Ry    5.42 a.u.  16.45 16.45 16.45*2*pi/ulx,y,z
   ENINI  =  400.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-03   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
 Ionic relaxation
   EDIFFG = 0.1E-02   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    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  = 0.5000    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 = 0.13E+47 mass=  -0.233E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  12.01
  Ionic Valenz
   ZVAL   =   4.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =     512.0000    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;   METHOD = MIDGAP      
   ISMEAR =     0;   SIGMA  =   0.10  broadening in eV -4-tet -1-fermi 0-gaus
   EFERMI_NEDOS =   21; number of points for ismear=-14 and -15

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   LROBUST=      F    robust break criterion during scf (extrapolated energy error)
   ISEARCH=      0    line search for conjugate gradient (0, 1=use gradient)
   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 = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.76E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =       5.67        38.28
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.457102  2.753524 28.887176  2.123148
  Thomas-Fermi vector in A             =   2.573943

 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write charge density (CHGCAR/vaspwave.h5)
   LTAU         =      F    write kinetic energy density (TAUCAR/vaspwave.h5)
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   WRT_POTENTIAL= false  ! write potential to hdf5 file
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Python interface
   PLUGINS active      =      F    recompile with -DPLUGINS to activate

 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
   LVACPOTAV  =      F  vacuum potentials using an averaging scheme for the charge density
   VACPOTFLAT =  0.1000000 required flatness to determine vacuum potential

Coulomb truncation method
  LTRUNCATE          =      F  Coulomb kernel truncation to be used


 Exchange correlation treatment:
   GGA     = PE    functional components
   XC_C    = 1    coefficients multiplying the functional components
   LIBXC   =     F    Libxc                    
   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
   BEXX    =    1.0000 short-range exact exchange contribution

 Parameters of functionals:
   PE:
     No parameter

 Van der Waals corrections
   IVDW    =     0    specifies the selected vdW correction

 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
   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
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time

  Optional k-point grid parameters
   LKPOINTS_OPT  =     F    use optional k-point grid
   KPOINTS_OPT_MODE=     1    mode for optional k-point grid

 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
   LLRAUG    =     F  two centre corrections for induced B field
   LZORA     =     F  scalar relativistic for chemical shift
   LSOSHIFT  =     F  spin-orbit for chemical shift
   LBONE     =     F  B-component reconstruction in AE one-centre
   LVGVCALC  =     T  calculate vGv susceptibility
   LVGVAPPL  =     F  apply vGv susceptibility instead of pGv for G=0

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after 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           74
 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)
 Gauss-broadening in eV      SIGMA  =   0.10


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


  energy-cutoff  :      400.00
  volume of cell :      726.15
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  7.133972000  7.133972000    -0.070087183  0.070087183  0.070087183
     7.133972000  0.000000000  7.133972000     0.070087183 -0.070087183  0.070087183
     7.133972000  7.133972000  0.000000000     0.070087183  0.070087183 -0.070087183

  length of vectors
    10.088959956 10.088959956 10.088959956     0.121394562  0.121394562  0.121394562



 k-points in units of 2pi/SCALE and weight: auto k-points                           
   0.00000000  0.00000000  0.00000000       1.000

 k-points in reciprocal lattice and weights: auto k-points                           
   0.00000000  0.00000000  0.00000000       1.000

 position of ions in fractional coordinates (direct lattice) 
   0.00524745  0.99395696  0.00055676
   0.24010976  0.00720056  0.00241300
   0.49800234  0.99671334  0.01012882
   0.75934475  0.99523231  0.99369439
   0.99905211  0.24875874  0.00539167
   0.24055816  0.24560331  0.00995369
   0.51101344  0.23844213  0.99839504
   0.74827384  0.25621902  0.00223337
   0.99889881  0.50096813  0.00252529
   0.24834294  0.50799597  0.99417229
   0.49863333  0.50134322  0.99542387
   0.74312322  0.50234209  0.00855867
   0.99875815  0.74953255  0.00163489
   0.24594851  0.75675841  0.98596626
   0.50119014  0.75292392  0.99594923
   0.74134097  0.75590153  0.00352226
   0.01043575  0.98825250  0.25368230
   0.24827761  0.99601114  0.25652102
   0.50979762  0.99427545  0.24459900
   0.75801109  0.00128833  0.24469108
   0.99490879  0.26742855  0.24215662
   0.25127970  0.24880600  0.24431323
   0.50526468  0.24827222  0.25154142
   0.75111285  0.25474451  0.24902118
   0.00274425  0.50494877  0.25481286
   0.24815322  0.50443670  0.25444702
   0.49901388  0.50585726  0.24726212
   0.74779513  0.50128169  0.24988062
   0.00622958  0.74452864  0.24328054
   0.24637034  0.74939327  0.24817862
   0.49067810  0.75102650  0.25749656
   0.76221166  0.74845607  0.24928349
   0.99602170  0.00682623  0.49444139
   0.25869089  0.99682770  0.50563502
   0.50580622  0.99846006  0.49260833
   0.75037345  0.00116234  0.50176264
   0.00093404  0.24401089  0.50555587
   0.25153781  0.25304404  0.49307371
   0.49214552  0.24857199  0.50669178
   0.74658382  0.24946525  0.49708624
   0.99778927  0.49903999  0.49872329
   0.23996142  0.50311773  0.50722750
   0.49664244  0.50085776  0.49979299
   0.75060273  0.50713945  0.49439223
   0.00099381  0.75340798  0.49661563
   0.25254947  0.74923667  0.49464148
   0.50354334  0.74131212  0.50267558
   0.75335113  0.74630804  0.50100540
   0.99581172  0.99840449  0.75750641
   0.25092908  0.00263051  0.75131675
   0.49992879  0.00477473  0.74592136
   0.75355533  0.99653431  0.74516040
   0.00599093  0.24727337  0.74955216
   0.24628343  0.25583036  0.75149382
   0.49500864  0.24650105  0.74954872
   0.74827122  0.25019012  0.75459844
   0.99795154  0.50573871  0.74744905
   0.24380712  0.50205409  0.75166978
   0.50565835  0.49919750  0.74191650
   0.75362882  0.48912571  0.75902475
   0.98746181  0.76472200  0.75024739
   0.24331374  0.74787637  0.74896325
   0.50536508  0.75368769  0.74993650
   0.74926177  0.75409664  0.75039278
   0.18997211  0.19377283  0.18813511
   0.43847659  0.18642133  0.18897591
   0.68623609  0.19864721  0.18270642
   0.93832787  0.19047430  0.18531532
   0.19166678  0.43916243  0.18868492
   0.43751856  0.43663904  0.18355385
   0.68850756  0.44086287  0.19160822
   0.94014488  0.44036255  0.19050249
   0.18993718  0.69356036  0.18011738
   0.43636230  0.69343985  0.18378433
   0.68854593  0.68916183  0.19109133
   0.93788760  0.68063853  0.18797226
   0.18498151  0.94874527  0.18558228
   0.43353135  0.93702625  0.18394646
   0.69253034  0.93793673  0.17902594
   0.93977055  0.93464221  0.18688006
   0.18770625  0.18062137  0.43264553
   0.43523310  0.18413040  0.43599897
   0.68050298  0.18918030  0.43869965
   0.93809188  0.18631547  0.43360689
   0.18398889  0.43888515  0.44267898
   0.43118495  0.43616299  0.44406213
   0.69109821  0.42618339  0.44879132
   0.94237203  0.43709851  0.43247135
   0.18298165  0.68436317  0.44075281
   0.43979500  0.67883403  0.44348508
   0.69628757  0.69077377  0.43104779
   0.93337722  0.69015908  0.43376863
   0.19505621  0.92587265  0.43512006
   0.44504190  0.93353392  0.43527900
   0.69155937  0.93507403  0.43475043
   0.93594219  0.93628001  0.44227510
   0.18460474  0.18798423  0.69584544
   0.42959388  0.18668744  0.68768826
   0.68601492  0.19546408  0.67894024
   0.93529267  0.18538298  0.69573073
   0.17796580  0.45263191  0.68787389
   0.42876470  0.43944149  0.68789874
   0.68835901  0.43109174  0.68880896
   0.94531482  0.43342190  0.68460254
   0.18435810  0.68365091  0.69378354
   0.43943625  0.68155751  0.68448765
   0.68840399  0.68579807  0.68376156
   0.94175110  0.68983980  0.68417925
   0.18763804  0.93446307  0.69599564
   0.44081254  0.94021206  0.68418025
   0.69202364  0.93309874  0.68719483
   0.94842484  0.93605305  0.67776064
   0.18441353  0.18808878  0.94058221
   0.43400267  0.18393353  0.94275232
   0.69215098  0.18638224  0.93647091
   0.93315178  0.17943047  0.94887005
   0.18721689  0.43289987  0.95002164
   0.44083495  0.42465658  0.93927232
   0.68992491  0.43478283  0.93929360
   0.93554982  0.43131825  0.94012870
   0.18286674  0.69258571  0.92674462
   0.44315256  0.68892264  0.93483648
   0.68590008  0.69270474  0.94379014
   0.93498459  0.68960277  0.93419696
   0.18758537  0.93851623  0.92962363
   0.44049131  0.94154752  0.92692121
   0.68426957  0.93147598  0.94285508
   0.93025200  0.93508545  0.94327762

 position of ions in cartesian coordinates  (Angst):
   7.09483306  0.04140710  7.12829635
   0.06858282  1.73015055  1.76430485
   7.18278381  3.62499348 10.66325981
  14.18894744 12.50613220 12.51710367
   1.81310191  7.16567385  8.90184766
   1.82313646  1.78714455  3.46826234
   8.82356175 10.76807780  5.34659503
   1.84379211  5.35409743  7.16602395
   3.59190794  7.14413149 10.70000874
  10.71642634  8.86406889  5.39570065
  10.67789453 10.65856226  7.13380474
   3.64475173  5.36247758  8.88511470
   5.35880744  7.13677591 12.47225689
  12.43254901  8.78844550  7.15328314
  12.47641211 10.68055041  8.94681462
   5.41770806  5.31383343 10.68128602
   8.85992803  1.88421071  7.12461395
   8.93552929  3.60121928  8.87672109
   8.83809564  5.38184443 10.73001518
   1.75481022  7.15324919  5.41682075
   3.63536636  8.82518998  9.00547926
   3.51789875  3.53554603  3.56759736
   3.56565647  5.39903353  5.37571113
   3.59385030  7.13492816  7.17575820
   5.42011818  1.83740522  3.62186783
   5.41385522  3.58553603  5.36895536
   5.37273257  5.32391208  7.16872258
   5.35877089  7.11739086  8.91087900
   7.04700301  1.77999820  5.35588809
   7.11664995  3.52809845  7.10374974
   7.19477529  5.33745711  8.85828584
   7.11784604  7.21597807 10.77706126
   3.57602913 10.63292193  7.15428906
  10.71852696  5.45267960  8.95683448
  10.63724016  7.12266146 10.73139351
   3.58785278  8.93270383  5.36143531
   5.34738824  3.61328481  1.74743026
   5.32278316  5.31203780  3.59967281
   5.38803062  7.12567736  5.28425801
   5.32587740  8.87230736  7.10578611
   7.11801529 10.67607875 10.67833802
   7.20777460  5.33042485  5.30110589
   7.13861444  7.10854248  7.11613851
   7.14489895  8.88175919  8.97269749
   8.91763341  3.54993182  5.38188125
   8.87379186  5.33043935  7.14671427
   8.87457343  7.17833760  8.88076400
   8.89829919  8.94854438 10.69852657
  12.52661917 12.50812244 14.22668256
   5.37863865  7.14999370  1.80888697
   5.35544492  8.88786012  3.60054081
  12.42520131 10.69179607 12.48509052
   7.11132544  5.39002326  1.80678039
   7.18622252  7.11811498  3.58206572
   7.10579114  8.87863736  5.28990938
   7.16813345 10.72143008  7.12299530
   8.94020638 12.45163892 10.72728411
   8.94403099  7.10170437  5.32095298
   8.85407246  8.90016400  7.16861344
   8.90427039 10.79122818  8.86577596
  10.80774917 12.39676873 12.50003019
  10.67841196  7.07887629  7.07112247
  10.72681283  8.95528629  8.98204719
  10.73298541 10.69849358 10.72491679
   2.72452051  2.69740629  2.73762564
   2.67807341  4.47622861  4.45800430
   2.72056611  6.19901155  6.31273270
   2.68087260  8.01603903  8.05284308
   4.47904541  2.71341837  4.50031791
   4.42443873  4.43071318  6.23621580
   4.51203111  6.27872137  8.05689705
   4.50057353  8.06600670  9.84850137
   6.23279254  2.63995885  6.30284677
   6.25809275  4.42410869  8.05997688
   6.27970146  6.27530758  9.82852858
   6.19664504  8.03185273 11.54652009
   8.09226096  2.64359168  8.08797506
   7.99698788  4.40506941  9.77751952
   7.96838040  6.21765808 11.63170642
   8.00090845  8.03749391 13.37200817
   4.37502884  4.42557218  2.62763889
   4.42398559  6.21534520  4.41852187
   4.47927797  7.98436027  6.20429616
   4.42250882  9.78566063  8.02149057
   6.28905380  4.47063100  4.44356592
   6.27950137  6.24398816  6.18763588
   6.24204505  8.13194001  7.97065566
   6.20348698  9.80809412  9.84110415
   8.02654586  4.44970416  6.18761368
   8.00659313  6.30129536  7.98026820
   8.00304356  8.04237887  9.89525675
   8.01806888  9.75318025 11.58226253
   9.70928387  4.49565988  7.99667511
   9.76507299  6.28018460  9.83472123
   9.77228929  8.03506253 11.60435710
   9.83457354  9.83216359 13.35638077
   6.30521610  6.28110691  2.65803922
   6.23777178  7.97065952  4.39653365
   6.23797593  9.73755186  6.28844653
   6.28584051 11.63567524  7.99486864
   8.13633646  6.17687608  4.49866638
   8.04241367  7.96624571  6.19375862
   7.98934023  9.82467773  7.98613026
   7.97595506 11.62778481  9.83586915
   9.82657880  6.26463788  6.19235197
   9.74532789  8.01804165  7.99713811
   9.77040009  9.78899066  9.80351907
   9.80221340 11.59934154 11.63972379
  11.63164681  6.30381793  8.00503793
  11.58836926  8.02566712  9.85219084
  11.55912898  9.83930596 11.59357752
  11.51290172 11.60116168 13.44381250
   8.05190727  8.02568815  2.65742105
   8.03774528  9.82173155  4.40833958
   8.01040292 11.61854293  6.26743137
   8.04926431 13.42629105  7.93713061
   9.86572331  8.11302785  4.42389557
   9.73023061  9.84564660  6.17439235
   9.80262278 11.62279920  8.02363354
   9.78386419 13.38103807  9.75119857
  11.55225728  7.91593644  6.24545331
  11.58385207  9.83053525  8.07619278
  11.67470864 11.62616438  9.83492818
  11.58414183 13.33468887 11.58976076
  13.32725744  7.97013774  8.03357726
  13.32960357  9.75508257  9.85942630
  13.37142530 11.60786171 11.52668354
  13.40018955 13.36570785 13.30726516



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


 k-point     1 :   0.0000 0.0000 0.0000  plane waves:   13323

 maximum and minimum number of plane-waves per node :     13323    13323

 maximum number of plane-waves:     13323
 maximum index in each direction: 
   IXMAX=   16   IYMAX=   16   IZMAX=   16
   IXMIN=  -16   IYMIN=  -16   IZMIN=  -16


 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 MPI-rank0    60901. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonlr-proj                              :      17389. kBytes
   fftplans                                :       2200. kBytes
   grid                                    :       7472. kBytes
   one-center                              :        393. kBytes
   wavefun                                 :       3447. kBytes

     INWAV:  cpu time      0.0000: real time      0.0005
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 33   NGY = 33   NGZ = 33
  (NGX  =100   NGY  =100   NGZ  =100)
  gives a total of  35937 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     512.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for non-local projection operator         1553
 Maximum index for augmentation-charges          176 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.197
 Maximum number of real-space cells   3x   3x   3
 Maximum number of reciprocal cells   3x   3x   3

    FEWALD:  cpu time      0.0509: real time      0.0511


--------------------------------------- Ionic step        1  -------------------------------------------




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


    POTLOK:  cpu time      0.0380: real time      0.0392
    SETDIJ:  cpu time      0.0097: real time      0.0097
     EDDAV:  cpu time      1.5590: real time      1.5667
       DOS:  cpu time      0.0005: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.6074: real time      1.6164

 eigenvalue-minimisations  :   660
 total energy-change (2. order) : 0.1358011E+04  (-0.2335383E+05)
 number of electron     512.0000000 magnetization 
 augmentation part      512.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1853.47165377
  Ewald energy   TEWEN  =    -22223.79488786
  -Hartree energ DENC   =     -1153.00595073
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1754.39345387
  PAW double counting   =     13890.82193664   -13963.70588016
  entropy T*S    EENTRO =        -0.09528680
  eigenvalues    EBANDS =      2367.64096316
  atomic energy  EATOM  =     18832.28465556
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1358.01065746 eV

  energy without entropy =     1358.10594426  energy(sigma->0) =     1358.05830086


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




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


     EDDAV:  cpu time      1.8684: real time      1.8850
       DOS:  cpu time      0.0002: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.8687: real time      1.8853

 eigenvalue-minimisations  :   814
 total energy-change (2. order) :-0.2428846E+04  (-0.2329557E+04)
 number of electron     512.0000000 magnetization 
 augmentation part      512.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1853.47165377
  Ewald energy   TEWEN  =    -22223.79488786
  -Hartree energ DENC   =     -1153.00595073
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1754.39345387
  PAW double counting   =     13890.82193664   -13963.70588016
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =       -61.30026612
  atomic energy  EATOM  =     18832.28465556
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1070.83528502 eV

  energy without entropy =    -1070.83528502  energy(sigma->0) =    -1070.83528502


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




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


     EDDAV:  cpu time      1.8591: real time      1.8710
       DOS:  cpu time      0.0002: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.8593: real time      1.8712

 eigenvalue-minimisations  :   814
 total energy-change (2. order) :-0.1136797E+03  (-0.1127505E+03)
 number of electron     512.0000000 magnetization 
 augmentation part      512.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1853.47165377
  Ewald energy   TEWEN  =    -22223.79488786
  -Hartree energ DENC   =     -1153.00595073
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1754.39345387
  PAW double counting   =     13890.82193664   -13963.70588016
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -174.97993437
  atomic energy  EATOM  =     18832.28465556
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1184.51495327 eV

  energy without entropy =    -1184.51495327  energy(sigma->0) =    -1184.51495327


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




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


     EDDAV:  cpu time      1.8482: real time      1.8585
       DOS:  cpu time      0.0002: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.8484: real time      1.8587

 eigenvalue-minimisations  :   814
 total energy-change (2. order) :-0.1824173E+01  (-0.1816949E+01)
 number of electron     512.0000000 magnetization 
 augmentation part      512.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1853.47165377
  Ewald energy   TEWEN  =    -22223.79488786
  -Hartree energ DENC   =     -1153.00595073
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1754.39345387
  PAW double counting   =     13890.82193664   -13963.70588016
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -176.80410692
  atomic energy  EATOM  =     18832.28465556
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1186.33912582 eV

  energy without entropy =    -1186.33912582  energy(sigma->0) =    -1186.33912582


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




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


     EDDAV:  cpu time      1.8469: real time      1.8568
       DOS:  cpu time      0.0002: real time      0.0004
    CHARGE:  cpu time      0.0451: real time      0.0453
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.8938: real time      1.9042

 eigenvalue-minimisations  :   814
 total energy-change (2. order) :-0.4983501E-01  (-0.4976149E-01)
 number of electron     511.9999997 magnetization 
 augmentation part       12.8975847 magnetization 

 Broyden mixing:
  rms(total) = 0.45652E+01    rms(broyden)= 0.45648E+01
  rms(prec ) = 0.58265E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1853.47165377
  Ewald energy   TEWEN  =    -22223.79488786
  -Hartree energ DENC   =     -1153.00595073
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1754.39345387
  PAW double counting   =     13890.82193664   -13963.70588016
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -176.85394193
  atomic energy  EATOM  =     18832.28465556
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1186.38896083 eV

  energy without entropy =    -1186.38896083  energy(sigma->0) =    -1186.38896083


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




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


    POTLOK:  cpu time      0.0369: real time      0.0373
    SETDIJ:  cpu time      0.0095: real time      0.0095
     EDDAV:  cpu time      1.7213: real time      1.7304
       DOS:  cpu time      0.0003: real time      0.0006
    CHARGE:  cpu time      0.0439: real time      0.0441
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.8140: real time      1.8240

 eigenvalue-minimisations  :   748
 total energy-change (2. order) : 0.3215321E+02  (-0.2329858E+01)
 number of electron     511.9999997 magnetization 
 augmentation part       12.6070773 magnetization 

 Broyden mixing:
  rms(total) = 0.27364E+01    rms(broyden)= 0.27364E+01
  rms(prec ) = 0.33603E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3403
  2.3403

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1853.47165377
  Ewald energy   TEWEN  =    -22223.79488786
  -Hartree energ DENC   =     -1402.85398837
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1776.59536919
  PAW double counting   =     24610.97625816   -24691.15181529
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =        90.23700154
  atomic energy  EATOM  =     18832.28465556
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1154.23575328 eV

  energy without entropy =    -1154.23575328  energy(sigma->0) =    -1154.23575328


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




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


    POTLOK:  cpu time      0.0365: real time      0.0369
    SETDIJ:  cpu time      0.0094: real time      0.0095
     EDDAV:  cpu time      1.7776: real time      1.7969
       DOS:  cpu time      0.0003: real time      0.0006
    CHARGE:  cpu time      0.0439: real time      0.0442
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.8698: real time      1.8901

 eigenvalue-minimisations  :   770
 total energy-change (2. order) : 0.1069261E+02  (-0.2876160E+01)
 number of electron     511.9999997 magnetization 
 augmentation part       12.2975837 magnetization 

 Broyden mixing:
  rms(total) = 0.61965E+00    rms(broyden)= 0.61951E+00
  rms(prec ) = 0.65305E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2729
  1.9552  2.5905

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1853.47165377
  Ewald energy   TEWEN  =    -22223.79488786
  -Hartree energ DENC   =     -1736.24233529
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1807.11594571
  PAW double counting   =     45665.67991990   -45753.03299996
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       410.97490389
  atomic energy  EATOM  =     18832.28465556
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1143.54314428 eV

  energy without entropy =    -1143.54314428  energy(sigma->0) =    -1143.54314428


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




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


    POTLOK:  cpu time      0.0366: real time      0.0370
    SETDIJ:  cpu time      0.0094: real time      0.0095
     EDDAV:  cpu time      1.7639: real time      1.7730
       DOS:  cpu time      0.0003: real time      0.0006
    CHARGE:  cpu time      0.0443: real time      0.0446
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.8566: real time      1.8667

 eigenvalue-minimisations  :   770
 total energy-change (2. order) :-0.6624258E-01  (-0.9908022E-01)
 number of electron     511.9999997 magnetization 
 augmentation part       12.3189437 magnetization 

 Broyden mixing:
  rms(total) = 0.89447E-01    rms(broyden)= 0.89390E-01
  rms(prec ) = 0.10788E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9570
  1.3611  2.4814  2.0286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1853.47165377
  Ewald energy   TEWEN  =    -22223.79488786
  -Hartree energ DENC   =     -1731.07377264
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1807.05564207
  PAW double counting   =     50589.75218788   -50675.18388106
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       403.87901541
  atomic energy  EATOM  =     18832.28465556
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1143.60938686 eV

  energy without entropy =    -1143.60938686  energy(sigma->0) =    -1143.60938686


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




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


    POTLOK:  cpu time      0.0366: real time      0.0369
    SETDIJ:  cpu time      0.0096: real time      0.0096
     EDDAV:  cpu time      1.8436: real time      1.8530
       DOS:  cpu time      0.0003: real time      0.0006
    CHARGE:  cpu time      0.0442: real time      0.0444
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.9363: real time      1.9466

 eigenvalue-minimisations  :   814
 total energy-change (2. order) :-0.4340300E-03  (-0.8534009E-02)
 number of electron     511.9999997 magnetization 
 augmentation part       12.3187614 magnetization 

 Broyden mixing:
  rms(total) = 0.22620E-01    rms(broyden)= 0.22612E-01
  rms(prec ) = 0.26839E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7830
  2.5512  2.0899  1.1053  1.3855

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1853.47165377
  Ewald energy   TEWEN  =    -22223.79488786
  -Hartree energ DENC   =     -1728.55352570
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1806.82180059
  PAW double counting   =     50810.55219231   -50895.75087562
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       401.35916605
  atomic energy  EATOM  =     18832.28465556
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1143.60982089 eV

  energy without entropy =    -1143.60982089  energy(sigma->0) =    -1143.60982089


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




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


    POTLOK:  cpu time      0.0366: real time      0.0369
    SETDIJ:  cpu time      0.0095: real time      0.0096
     EDDAV:  cpu time      1.8434: real time      1.8529
       DOS:  cpu time      0.0003: real time      0.0006
    CHARGE:  cpu time      0.0438: real time      0.0441
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.9357: real time      1.9463

 eigenvalue-minimisations  :   814
 total energy-change (2. order) :-0.1603103E-02  (-0.7889509E-03)
 number of electron     511.9999997 magnetization 
 augmentation part       12.3174780 magnetization 

 Broyden mixing:
  rms(total) = 0.11268E-01    rms(broyden)= 0.11264E-01
  rms(prec ) = 0.13586E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6527
  2.4939  2.0919  1.0135  1.3320  1.3320

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1853.47165377
  Ewald energy   TEWEN  =    -22223.79488786
  -Hartree energ DENC   =     -1728.92855093
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1806.86089679
  PAW double counting   =     50918.32984509   -51003.48088549
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       401.64584906
  atomic energy  EATOM  =     18832.28465556
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1143.61142400 eV

  energy without entropy =    -1143.61142400  energy(sigma->0) =    -1143.61142400


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




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


    POTLOK:  cpu time      0.0365: real time      0.0368
    SETDIJ:  cpu time      0.0095: real time      0.0095
     EDDAV:  cpu time      1.8588: real time      1.8783
       DOS:  cpu time      0.0003: real time      0.0007
    CHARGE:  cpu time      0.0440: real time      0.0451
    MIXING:  cpu time      0.0023: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.9513: real time      1.9728

 eigenvalue-minimisations  :   814
 total energy-change (2. order) :-0.1789681E-03  (-0.8302588E-04)
 number of electron     511.9999997 magnetization 
 augmentation part       12.3169238 magnetization 

 Broyden mixing:
  rms(total) = 0.60073E-02    rms(broyden)= 0.60068E-02
  rms(prec ) = 0.72341E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7442
  2.5655  2.5655  2.0265  1.0404  1.1336  1.1336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1853.47165377
  Ewald energy   TEWEN  =    -22223.79488786
  -Hartree energ DENC   =     -1729.09690756
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1806.87746529
  PAW double counting   =     50876.94891428   -50962.10485064
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       401.80235419
  atomic energy  EATOM  =     18832.28465556
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1143.61160296 eV

  energy without entropy =    -1143.61160296  energy(sigma->0) =    -1143.61160296


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




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


    POTLOK:  cpu time      0.0363: real time      0.0375
    SETDIJ:  cpu time      0.0094: real time      0.0095
     EDDAV:  cpu time      1.4442: real time      1.4570
       DOS:  cpu time      0.0003: real time      0.0006
    CHARGE:  cpu time      0.0437: real time      0.0440
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.5363: real time      1.5509

 eigenvalue-minimisations  :   572
 total energy-change (2. order) :-0.2328900E-03  (-0.2611454E-04)
 number of electron     511.9999997 magnetization 
 augmentation part       12.3169218 magnetization 

 Broyden mixing:
  rms(total) = 0.12028E-02    rms(broyden)= 0.12026E-02
  rms(prec ) = 0.15335E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6839
  2.7224  2.4401  2.0166  1.3656  0.9981  1.1221  1.1221

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1853.47165377
  Ewald energy   TEWEN  =    -22223.79488786
  -Hartree energ DENC   =     -1729.47034045
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1806.91117113
  PAW double counting   =     50856.33147657   -50941.48261726
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       402.13705267
  atomic energy  EATOM  =     18832.28465556
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1143.61183585 eV

  energy without entropy =    -1143.61183585  energy(sigma->0) =    -1143.61183585


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




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


    POTLOK:  cpu time      0.0367: real time      0.0370
    SETDIJ:  cpu time      0.0095: real time      0.0095
     EDDAV:  cpu time      1.2216: real time      1.2276
       DOS:  cpu time      0.0002: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2682: real time      1.2746

 eigenvalue-minimisations  :   462
 total energy-change (2. order) :-0.6005677E-05  (-0.2129610E-05)
 number of electron     511.9999997 magnetization 
 augmentation part       12.3169218 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1853.47165377
  Ewald energy   TEWEN  =    -22223.79488786
  -Hartree energ DENC   =     -1729.53277055
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1806.91788117
  PAW double counting   =     50863.32568309   -50948.47390016
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       402.18984312
  atomic energy  EATOM  =     18832.28465556
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1143.61184186 eV

  energy without entropy =    -1143.61184186  energy(sigma->0) =    -1143.61184186


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.4315       2 -45.4560       3 -45.3469       4 -45.4126       5 -45.3079
       6 -45.4203       7 -45.3896       8 -45.4692       9 -45.3209      10 -45.4479
      11 -45.2971      12 -45.3466      13 -45.4736      14 -45.4864      15 -45.3506
      16 -45.3116      17 -45.4338      18 -45.4034      19 -45.3880      20 -45.4228
      21 -45.3459      22 -45.5089      23 -45.3472      24 -45.3975      25 -45.3872
      26 -45.3093      27 -45.2426      28 -45.2039      29 -45.3470      30 -45.3458
      31 -45.3050      32 -45.4859      33 -45.4683      34 -45.4076      35 -45.3795
      36 -45.3951      37 -45.4386      38 -45.3867      39 -45.4091      40 -45.3679
      41 -45.3178      42 -45.3949      43 -45.2672      44 -45.4122      45 -45.4145
      46 -45.3886      47 -45.4029      48 -45.4442      49 -45.4654      50 -45.4319
      51 -45.3706      52 -45.2808      53 -45.3644      54 -45.4640      55 -45.3338
      56 -45.4433      57 -45.4087      58 -45.3208      59 -45.2402      60 -45.3224
      61 -45.4137      62 -45.4201      63 -45.3190      64 -45.2874      65 -45.3479
      66 -45.3707      67 -45.3939      68 -45.3501      69 -45.3900      70 -45.2263
      71 -45.2751      72 -45.2612      73 -45.4152      74 -45.2905      75 -45.3007
      76 -45.4813      77 -45.4139      78 -45.3508      79 -45.4440      80 -45.3792
      81 -45.4194      82 -45.3771      83 -45.4766      84 -45.3793      85 -45.4022
      86 -45.3531      87 -45.3409      88 -45.3474      89 -45.4208      90 -45.4005
      91 -45.4904      92 -45.4270      93 -45.3586      94 -45.3500      95 -45.3935
      96 -45.4017      97 -45.4040      98 -45.3807      99 -45.3691     100 -45.4591
     101 -45.4081     102 -45.2237     103 -45.3336     104 -45.3759     105 -45.2545
     106 -45.3570     107 -45.3498     108 -45.3339     109 -45.4743     110 -45.3872
     111 -45.3310     112 -45.4575     113 -45.4419     114 -45.3487     115 -45.5099
     116 -45.3547     117 -45.3372     118 -45.2963     119 -45.3597     120 -45.3648
     121 -45.5382     122 -45.3954     123 -45.3778     124 -45.3914     125 -45.4549
     126 -45.3242     127 -45.4012     128 -45.4393



 E-fermi :  11.9004     XC(G=0): -13.2379     alpha+bet :-17.6666

 val. band max:       10.0172185355   @ k =   0.0000   0.0000   0.0000
 cond. band min:      13.7835064766   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      3.7662879410
 Fermi energy:        11.9003625061

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.7953      2.00000
      2     -10.3062      2.00000
      3     -10.2169      2.00000
      4     -10.1644      2.00000
      5     -10.1262      2.00000
      6     -10.0901      2.00000
      7     -10.0060      2.00000
      8      -9.9776      2.00000
      9      -9.8904      2.00000
     10      -9.6636      2.00000
     11      -9.5506      2.00000
     12      -9.5047      2.00000
     13      -9.4711      2.00000
     14      -9.3828      2.00000
     15      -9.3197      2.00000
     16      -7.6379      2.00000
     17      -7.5307      2.00000
     18      -7.4985      2.00000
     19      -7.4058      2.00000
     20      -7.3767      2.00000
     21      -7.3366      2.00000
     22      -7.3163      2.00000
     23      -7.2934      2.00000
     24      -7.2212      2.00000
     25      -7.1762      2.00000
     26      -7.1536      2.00000
     27      -7.0994      2.00000
     28      -6.2390      2.00000
     29      -6.2025      2.00000
     30      -6.1689      2.00000
     31      -6.1111      2.00000
     32      -6.0698      2.00000
     33      -6.0230      2.00000
     34      -5.9987      2.00000
     35      -5.9579      2.00000
     36      -5.9023      2.00000
     37      -5.8731      2.00000
     38      -5.8644      2.00000
     39      -5.8305      2.00000
     40      -5.8201      2.00000
     41      -5.7870      2.00000
     42      -5.7340      2.00000
     43      -5.7154      2.00000
     44      -5.6988      2.00000
     45      -5.6553      2.00000
     46      -5.6412      2.00000
     47      -5.6114      2.00000
     48      -5.5570      2.00000
     49      -5.5526      2.00000
     50      -5.5236      2.00000
     51      -5.5004      2.00000
     52      -5.4478      2.00000
     53      -5.4044      2.00000
     54      -5.3894      2.00000
     55      -5.3620      2.00000
     56      -3.7453      2.00000
     57      -3.7123      2.00000
     58      -3.6272      2.00000
     59      -3.6124      2.00000
     60      -3.2348      2.00000
     61      -3.1129      2.00000
     62      -3.0782      2.00000
     63      -3.0579      2.00000
     64      -2.9840      2.00000
     65      -2.9216      2.00000
     66      -2.5269      2.00000
     67      -2.4194      2.00000
     68      -2.3901      2.00000
     69      -2.3618      2.00000
     70      -2.3174      2.00000
     71      -2.2847      2.00000
     72      -2.2696      2.00000
     73      -2.2062      2.00000
     74      -2.1612      2.00000
     75      -2.1135      2.00000
     76      -2.0699      2.00000
     77      -2.0089      2.00000
     78      -1.3963      2.00000
     79      -1.3589      2.00000
     80      -1.3163      2.00000
     81      -1.2914      2.00000
     82      -1.2802      2.00000
     83      -1.2240      2.00000
     84      -1.1787      2.00000
     85      -1.1607      2.00000
     86      -1.1286      2.00000
     87      -1.1143      2.00000
     88      -1.0793      2.00000
     89      -1.0494      2.00000
     90      -1.0233      2.00000
     91      -1.0117      2.00000
     92      -0.9612      2.00000
     93      -0.9509      2.00000
     94      -0.9211      2.00000
     95      -0.8848      2.00000
     96      -0.8750      2.00000
     97      -0.8613      2.00000
     98      -0.8361      2.00000
     99      -0.8024      2.00000
    100      -0.7880      2.00000
    101      -0.7638      2.00000
    102       0.6927      2.00000
    103       0.7801      2.00000
    104       0.8288      2.00000
    105       0.8887      2.00000
    106       0.9230      2.00000
    107       0.9736      2.00000
    108       1.0035      2.00000
    109       1.0210      2.00000
    110       1.0545      2.00000
    111       1.0706      2.00000
    112       1.0959      2.00000
    113       1.1552      2.00000
    114       1.1920      2.00000
    115       1.2865      2.00000
    116       1.3076      2.00000
    117       1.3420      2.00000
    118       1.3847      2.00000
    119       1.4049      2.00000
    120       1.4283      2.00000
    121       1.4750      2.00000
    122       1.4974      2.00000
    123       1.5066      2.00000
    124       1.5142      2.00000
    125       1.5565      2.00000
    126       1.9044      2.00000
    127       1.9544      2.00000
    128       1.9699      2.00000
    129       2.0137      2.00000
    130       2.0698      2.00000
    131       2.0753      2.00000
    132       2.0985      2.00000
    133       2.1280      2.00000
    134       2.1712      2.00000
    135       2.2290      2.00000
    136       2.2539      2.00000
    137       2.2819      2.00000
    138       2.6473      2.00000
    139       2.6861      2.00000
    140       2.7001      2.00000
    141       2.7179      2.00000
    142       2.7465      2.00000
    143       2.7724      2.00000
    144       2.8130      2.00000
    145       2.8202      2.00000
    146       2.8661      2.00000
    147       2.8694      2.00000
    148       2.8956      2.00000
    149       2.9141      2.00000
    150       2.9369      2.00000
    151       2.9538      2.00000
    152       2.9766      2.00000
    153       3.0184      2.00000
    154       3.0333      2.00000
    155       3.0600      2.00000
    156       3.0730      2.00000
    157       3.0969      2.00000
    158       3.1383      2.00000
    159       3.1537      2.00000
    160       3.1854      2.00000
    161       3.1919      2.00000
    162       3.2316      2.00000
    163       3.2434      2.00000
    164       3.2727      2.00000
    165       3.2804      2.00000
    166       3.3181      2.00000
    167       3.3684      2.00000
    168       3.3820      2.00000
    169       3.4244      2.00000
    170       3.4850      2.00000
    171       3.5073      2.00000
    172       3.5169      2.00000
    173       3.5383      2.00000
    174       3.6134      2.00000
    175       3.6152      2.00000
    176       4.5371      2.00000
    177       4.5879      2.00000
    178       4.6103      2.00000
    179       4.6265      2.00000
    180       4.6409      2.00000
    181       4.6634      2.00000
    182       4.6900      2.00000
    183       4.7148      2.00000
    184       4.7561      2.00000
    185       4.7844      2.00000
    186       4.8249      2.00000
    187       4.8360      2.00000
    188       4.8572      2.00000
    189       4.8781      2.00000
    190       4.9087      2.00000
    191       4.9173      2.00000
    192       4.9587      2.00000
    193       4.9759      2.00000
    194       5.0066      2.00000
    195       5.0147      2.00000
    196       5.0513      2.00000
    197       5.0602      2.00000
    198       5.0853      2.00000
    199       5.1430      2.00000
    200       5.1794      2.00000
    201       5.2193      2.00000
    202       5.2935      2.00000
    203       5.3407      2.00000
    204       5.3597      2.00000
    205       5.4487      2.00000
    206       5.5396      2.00000
    207       5.5699      2.00000
    208       5.6178      2.00000
    209       5.6304      2.00000
    210       5.6533      2.00000
    211       5.6800      2.00000
    212       5.7207      2.00000
    213       5.7951      2.00000
    214       5.8153      2.00000
    215       5.8664      2.00000
    216       5.8928      2.00000
    217       5.9020      2.00000
    218       6.5339      2.00000
    219       6.5878      2.00000
    220       6.6063      2.00000
    221       6.6201      2.00000
    222       6.6371      2.00000
    223       6.7115      2.00000
    224       6.7615      2.00000
    225       6.7816      2.00000
    226       6.8139      2.00000
    227       6.8482      2.00000
    228       6.8984      2.00000
    229       6.9394      2.00000
    230       6.9863      2.00000
    231       7.0136      2.00000
    232       7.0574      2.00000
    233       7.1049      2.00000
    234       7.1488      2.00000
    235       7.1797      2.00000
    236       7.1902      2.00000
    237       7.3479      2.00000
    238       7.7213      2.00000
    239       7.7872      2.00000
    240       7.8812      2.00000
    241       7.9013      2.00000
    242       7.9614      2.00000
    243       8.0158      2.00000
    244       8.0763      2.00000
    245       8.1294      2.00000
    246       8.1619      2.00000
    247       8.1877      2.00000
    248       8.2509      2.00000
    249       8.2983      2.00000
    250       8.3506      2.00000
    251       8.3643      2.00000
    252       8.4542      2.00000
    253       8.4770      2.00000
    254       9.7280      2.00000
    255       9.9385      2.00000
    256      10.0172      2.00000
    257      13.7835      0.00000
    258      13.8455      0.00000
    259      13.9011      0.00000
    260      13.9776      0.00000
    261      14.0016      0.00000
    262      14.1067      0.00000
    263      14.1847      0.00000
    264      14.2450      0.00000
    265      14.3740      0.00000
    266      14.3865      0.00000
    267      14.4093      0.00000
    268      14.5245      0.00000
    269      15.0105      0.00000
    270      15.0245      0.00000
    271      15.1016      0.00000
    272      15.2076      0.00000
    273      15.2653      0.00000
    274      15.3069      0.00000
    275      15.3994      0.00000
    276      15.4166      0.00000
    277      15.4453      0.00000
    278      15.4673      0.00000
    279      15.5048      0.00000
    280      15.5479      0.00000
    281      15.5655      0.00000
    282      15.5874      0.00000
    283      15.5918      0.00000
    284      15.6539      0.00000
    285      15.6973      0.00000
    286      15.7235      0.00000
    287      15.7562      0.00000
    288      15.8195      0.00000
    289      15.8892      0.00000
    290      15.9457      0.00000
    291      15.9612      0.00000
    292      15.9867      0.00000
    293      16.0134      0.00000
    294      16.0564      0.00000
    295      16.1040      0.00000
    296      16.8643      0.00000
    297      16.8769      0.00000
    298      16.9207      0.00000
    299      17.0113      0.00000
    300      17.0172      0.00000
    301      17.0673      0.00000
    302      17.1355      0.00000
    303      17.1490      0.00000
    304      17.2017      0.00000
    305      17.2117      0.00000
    306      17.2787      0.00000
    307      17.2981      0.00000
    308      17.3267      0.00000
    309      17.3541      0.00000
    310      17.3682      0.00000
    311      17.4114      0.00000
    312      17.4554      0.00000
    313      17.4916      0.00000
    314      17.5429      0.00000
    315      17.5727      0.00000
    316      17.6152      0.00000
    317      17.6512      0.00000
    318      17.6633      0.00000
    319      17.6968      0.00000
    320      17.7075      0.00000
    321      17.7534      0.00000
    322      17.7937      0.00000
    323      17.8447      0.00000
    324      17.8513      0.00000
    325      17.8834      0.00000
    326      17.9197      0.00000
    327      17.9292      0.00000
    328      18.0151      0.00000
    329      18.0325      0.00000
    330      18.1175      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
  9.435  12.530  -0.000   0.000   0.000  -0.000  -0.001   0.000
 12.530  16.637  -0.000   0.000   0.000  -0.000  -0.002   0.000
 -0.000  -0.000  -3.664  -0.000   0.001   7.175   0.001  -0.001
  0.000   0.000  -0.000  -3.664   0.000   0.001   7.176  -0.000
  0.000   0.000   0.001   0.000  -3.664  -0.001  -0.000   7.177
 -0.000  -0.000   7.175   0.001  -0.001 -16.148  -0.002   0.002
 -0.001  -0.002   0.001   7.176  -0.000  -0.002 -16.149  -0.001
  0.000   0.000  -0.001  -0.000   7.177   0.002  -0.001 -16.150
 total augmentation occupancy for first ion, spin component:           1
  7.831  -3.513   0.032   0.063   0.042   0.004   0.009   0.007
 -3.513   1.653   0.000  -0.033  -0.037  -0.002  -0.004  -0.004
  0.032   0.000   1.601  -0.005  -0.028   0.137   0.001  -0.005
  0.063  -0.033  -0.005   1.611  -0.042   0.001   0.139  -0.005
  0.042  -0.037  -0.028  -0.042   1.614  -0.005  -0.005   0.141
  0.004  -0.002   0.137   0.001  -0.005   0.013   0.000  -0.001
  0.009  -0.004   0.001   0.139  -0.005   0.000   0.014  -0.001
  0.007  -0.004  -0.005  -0.005   0.141  -0.001  -0.001   0.014


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


    CHARGE:  cpu time      0.0441: real time      0.0443
    FORLOC:  cpu time      0.0299: real time      0.0300
    FORNL :  cpu time      0.4874: real time      0.4900
    STRESS:  cpu time      1.3969: real time      1.4040
    FORCOR:  cpu time      0.0625: real time      0.0627
    FORHAR:  cpu time      0.0379: real time      0.0380
    MIXING:  cpu time      0.0025: real time      0.0025
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1853.47165  1853.47165  1853.47165
  Ewald   -7413.12767 -7412.83827 -7398.05601   -61.70768   -97.08383    31.50329
  Hartree   575.55997   575.88610   578.09883    -8.95415   -14.78058     6.29349
  E(xc)   -1950.23873 -1950.24168 -1950.20551    -0.17942    -0.28593     0.09139
  Local    -738.91453  -739.67738  -754.20970    60.63328    95.94020   -33.10702
  n-local  -482.60274  -482.67932  -482.58720    -0.63172    -0.94080     0.27464
  augment   -47.21599   -47.21420   -47.23095     0.05099     0.09030    -0.02765
  Kinetic  8215.21509  8216.09200  8214.50078     9.13841    14.06731    -4.46800
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      12.14705    12.79890    13.78190    -1.65028    -2.99333     0.56012
  in kB      26.80139    28.23964    30.40854    -3.64120    -6.60451     1.23586
  external pressure =       28.48 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      726.15
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  7.133972000  7.133972000    -0.070087183  0.070087183  0.070087183
     7.133972000  0.000000000  7.133972000     0.070087183 -0.070087183  0.070087183
     7.133972000  7.133972000  0.000000000     0.070087183  0.070087183 -0.070087183

  length of vectors
    10.088959956 10.088959956 10.088959956     0.121394562  0.121394562  0.121394562


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.115E+01 0.184E+01 -.195E+01   0.146E+01 -.232E+01 0.132E+01   0.120E+01 -.175E+01 -.489E+00   -.848E-04 0.327E-03 -.399E-03
   0.205E+02 -.103E+02 0.177E+01   -.229E+02 0.109E+02 -.138E+01   -.883E+00 0.648E+00 0.785E+00   0.859E-03 -.307E-03 -.301E-03
   0.819E+01 0.146E+02 -.731E+01   -.976E+01 -.171E+02 0.820E+01   -.175E+01 -.144E+01 0.389E+00   -.317E-03 0.753E-03 -.180E-03
   -.105E+02 0.258E+02 0.316E+01   0.119E+02 -.279E+02 -.470E+01   0.208E+01 0.103E+00 -.927E+00   -.778E-03 0.574E-03 0.110E-03
   0.697E+01 0.101E+02 -.828E+00   -.818E+01 -.108E+02 0.269E+00   -.304E+00 -.828E+00 -.219E+00   0.335E-03 0.773E-03 0.145E-03
   0.118E+02 0.189E+01 -.135E+02   -.124E+02 -.144E+01 0.147E+02   -.133E+00 0.735E+00 0.284E+01   0.742E-03 -.229E-03 -.882E-03
   -.186E+01 0.380E+01 0.286E+01   0.259E+01 -.400E+01 -.400E+01   0.243E+01 -.184E+01 0.797E-01   -.989E-03 0.338E-03 0.113E-03
   0.725E+01 0.675E+01 0.331E+01   -.820E+01 -.658E+01 -.378E+01   -.147E+01 0.419E+00 -.109E+01   -.161E-03 0.161E-03 0.101E-03
   0.609E+01 0.133E+02 0.150E+01   -.681E+01 -.135E+02 -.184E+01   0.213E+00 -.122E+00 0.335E+00   0.340E-03 0.173E-03 -.236E-03
   0.660E-01 -.190E+02 -.155E+02   -.734E-01 0.208E+02 0.155E+02   -.873E+00 0.150E+01 -.190E+01   0.443E-03 -.118E-02 -.437E-03
   -.570E+00 0.124E+02 0.848E+00   -.161E+00 -.125E+02 -.142E+01   0.211E+00 0.154E+01 -.700E-01   0.652E-04 0.509E-04 0.516E-03
   0.404E+01 0.130E+02 -.623E+01   -.455E+01 -.131E+02 0.696E+01   -.149E+01 0.195E+00 0.965E+00   0.539E-03 0.645E-03 0.437E-03
   0.522E+01 -.324E+01 0.307E+01   -.571E+01 0.232E+01 -.395E+01   -.820E+00 -.578E+00 -.269E+00   0.324E-03 -.106E-03 -.481E-03
   0.150E+02 -.226E+02 -.171E+01   -.156E+02 0.242E+02 0.202E+01   0.111E+01 0.222E+01 0.222E+00   0.468E-03 -.634E-03 -.255E-03
   -.229E+01 0.522E+01 0.863E+01   0.311E+01 -.523E+01 -.823E+01   0.473E+00 0.110E+00 -.453E+00   0.130E-03 0.509E-03 0.474E-03
   0.500E+01 -.135E+02 0.548E+01   -.550E+01 0.160E+02 -.553E+01   -.100E+01 0.736E+00 0.575E-02   -.104E-05 -.572E-04 -.629E-04
   -.135E+02 0.130E+02 0.838E+01   0.150E+02 -.145E+02 -.930E+01   0.196E+01 -.272E+01 0.802E+00   -.406E-03 0.198E-03 0.686E-04
   -.142E+02 0.137E+01 -.108E+02   0.151E+02 -.186E+01 0.124E+02   -.887E+00 -.992E+00 0.118E+01   -.365E-03 -.344E-03 -.213E-03
   -.793E+01 0.204E+01 0.679E+01   0.874E+01 -.318E+01 -.772E+01   0.131E+01 -.126E+00 -.461E+00   -.893E-03 0.104E-03 -.923E-04
   -.166E+02 0.101E+02 0.617E+00   0.175E+02 -.114E+02 -.927E+00   -.450E-02 0.714E-01 -.824E+00   -.472E-03 0.457E-03 0.154E-03
   0.743E+01 -.129E+02 0.135E+02   -.901E+01 0.148E+02 -.149E+02   -.949E+00 0.291E+01 -.173E+01   -.910E-04 -.100E-02 0.926E-03
   -.117E+02 -.147E+02 -.139E+02   0.130E+02 0.158E+02 0.154E+02   0.109E+01 0.119E+01 0.287E+00   -.887E-03 -.153E-02 -.545E-03
   -.455E+01 0.462E+01 0.424E+01   0.501E+01 -.554E+01 -.468E+01   -.227E+00 -.178E+01 -.377E+00   -.211E-03 0.562E-03 -.866E-05
   -.190E+01 -.660E+01 0.916E+01   0.181E+01 0.665E+01 -.947E+01   0.918E-01 -.353E+00 -.905E+00   -.285E-03 0.279E-03 0.872E-03
   0.172E+02 -.107E+02 0.199E+01   -.197E+02 0.113E+02 -.231E+01   -.185E+01 -.133E+01 -.150E+01   0.316E-03 -.132E-02 0.573E-03
   0.426E+01 -.854E+01 -.760E+01   -.476E+01 0.890E+01 0.816E+01   -.189E+01 -.566E+00 0.293E-01   0.476E-03 -.473E-03 0.890E-04
   -.413E-01 0.113E+01 0.119E+02   -.265E+00 -.130E+01 -.130E+02   -.865E-01 0.819E+00 -.563E+00   0.376E-03 0.284E-03 0.964E-03
   -.130E+02 -.683E+01 0.259E+01   0.145E+02 0.860E+01 -.210E+01   0.229E+00 0.741E+00 0.759E+00   -.701E-03 -.350E-03 0.295E-03
   -.326E+01 -.653E+01 -.420E+01   0.387E+01 0.605E+01 0.423E+01   0.230E+01 -.136E+00 -.316E+00   -.475E-04 -.748E-03 -.282E-03
   -.177E+00 -.363E+01 -.754E+01   0.117E+01 0.418E+01 0.909E+01   -.137E+00 0.140E+00 0.921E+00   0.416E-03 -.293E-03 -.149E-03
   0.212E+01 -.955E+01 -.740E+00   -.270E+01 0.104E+02 0.152E+01   -.151E+01 0.318E-01 0.139E+01   0.112E-03 0.233E-03 0.600E-04
   -.117E+02 0.155E+02 0.889E+01   0.125E+02 -.178E+02 -.955E+01   -.136E+00 -.148E+01 -.162E+01   -.737E-03 0.567E-03 0.490E-03
   0.138E+00 -.755E+01 -.189E+02   -.162E+01 0.861E+01 0.197E+02   -.913E+00 0.215E+01 -.884E+00   -.139E-03 -.197E-03 -.579E-03
   0.942E+00 0.111E+01 0.765E+01   -.160E+01 -.160E+01 -.876E+01   -.124E+01 -.218E+01 -.768E+00   -.616E-04 0.111E-03 -.439E-03
   -.271E+01 -.162E+01 0.165E+01   0.280E+01 0.216E+01 -.190E+01   0.104E+01 0.398E+00 -.461E+00   -.370E-03 0.123E-03 0.350E-04
   0.363E+00 0.137E+02 -.882E+00   -.787E+00 -.144E+02 0.286E+00   -.101E+01 -.274E+00 -.171E+00   -.108E-03 0.792E-03 0.327E-03
   -.412E+01 -.436E+01 0.528E+01   0.406E+01 0.386E+01 -.573E+01   -.806E+00 -.140E+01 0.731E+00   0.607E-04 -.183E-03 -.510E-03
   0.219E+01 0.267E+01 0.133E+02   -.215E+01 -.293E+01 -.151E+02   0.516E+00 0.941E+00 -.401E+00   0.362E-03 -.215E-03 -.357E-06
   0.853E+01 0.965E+01 -.517E+01   -.931E+01 -.108E+02 0.518E+01   -.748E+00 -.233E+00 0.108E+01   0.367E-03 0.742E-03 0.302E-03
   0.103E+02 -.591E+01 0.404E+00   -.117E+02 0.687E+01 -.405E+00   0.173E+01 0.106E+01 0.572E+00   0.351E-05 -.295E-03 0.216E-03
   -.593E+01 -.232E+01 0.526E+01   0.628E+01 0.209E+01 -.515E+01   0.284E+00 0.119E+01 0.588E+00   0.152E-03 -.243E-03 0.351E-04
   0.193E+02 -.419E+01 -.422E+01   -.205E+02 0.461E+01 0.470E+01   -.389E+00 0.118E-01 0.693E+00   0.105E-02 0.112E-03 -.146E-03
   0.156E+02 -.825E+01 -.348E+01   -.168E+02 0.987E+01 0.264E+01   0.307E+00 0.582E+00 -.861E+00   -.629E-04 -.254E-03 0.615E-03
   -.432E+01 -.701E+01 0.959E+01   0.388E+01 0.842E+01 -.991E+01   -.133E+01 0.172E+01 -.154E+01   -.138E-03 -.568E-03 0.243E-03
   0.427E+01 0.872E+01 0.937E+01   -.439E+01 -.899E+01 -.105E+02   0.487E+00 0.608E+00 -.895E+00   0.351E-03 -.763E-04 0.253E-03
   -.230E+01 -.983E+01 0.320E+01   0.228E+01 0.114E+02 -.502E+01   0.572E+00 0.468E+00 -.109E+01   -.273E-03 -.505E-04 0.156E-03
   -.352E+01 0.103E+01 -.948E+01   0.384E+01 -.141E+01 0.108E+02   0.158E+00 -.714E+00 0.837E+00   -.875E-03 -.142E-03 -.158E-03
   -.158E+02 -.226E+01 0.598E+01   0.165E+02 0.180E+01 -.582E+01   -.365E+00 -.108E+01 0.530E+00   -.425E-03 -.210E-03 0.355E-03
   0.723E+01 0.105E+02 -.108E+02   -.774E+01 -.106E+02 0.112E+02   -.109E+01 -.864E-01 0.109E+01   0.252E-04 0.370E-03 -.959E-03
   0.165E+02 0.647E+01 -.154E+02   -.173E+02 -.673E+01 0.165E+02   -.335E+00 0.374E-01 -.935E+00   0.406E-03 0.342E-03 -.620E-03
   0.560E+01 -.443E+01 -.731E+01   -.660E+01 0.474E+01 0.765E+01   0.544E-01 0.119E+00 -.106E+01   0.235E-03 0.508E-03 0.273E-03
   -.220E+02 0.217E+00 -.114E+02   0.232E+02 -.211E+00 0.126E+02   0.818E+00 -.273E-01 -.707E+00   -.815E-03 0.343E-03 -.708E-03
   -.592E+01 0.413E+01 0.677E+01   0.716E+01 -.380E+01 -.802E+01   0.654E+00 -.511E+00 -.646E+00   0.757E-04 0.288E-03 0.229E-03
   -.101E+02 0.505E+01 -.758E+01   0.114E+02 -.584E+01 0.795E+01   -.969E+00 0.537E+00 -.140E+01   0.974E-03 0.418E-03 0.680E-04
   -.612E+01 -.119E+02 -.193E+01   0.666E+01 0.120E+02 0.223E+01   0.799E+00 0.250E+00 0.911E+00   -.412E-03 -.359E-03 -.231E-03
   0.119E+02 0.745E+01 0.587E+01   -.129E+02 -.808E+01 -.599E+01   -.106E+01 -.557E+00 0.570E+00   0.424E-03 0.406E-04 -.534E-03
   -.131E+02 0.525E+01 0.211E+02   0.138E+02 -.517E+01 -.224E+02   -.361E+00 0.846E+00 0.107E-02   0.247E-03 0.586E-03 0.853E-03
   -.590E+01 -.217E+02 0.816E+01   0.696E+01 0.236E+02 -.872E+01   0.175E+00 -.172E+00 0.798E+00   0.429E-03 -.887E-03 -.483E-03
   -.750E+01 -.807E+01 0.723E+01   0.798E+01 0.872E+01 -.908E+01   0.602E+00 0.141E+00 -.145E+01   -.368E-03 -.290E-03 0.102E-03
   -.451E+00 0.978E+01 -.822E+01   -.395E+00 -.109E+02 0.925E+01   0.297E+00 -.180E+01 0.118E+01   0.137E-03 0.323E-03 -.523E-04
   0.680E+01 -.719E+01 0.601E+01   -.928E+01 0.899E+01 -.689E+01   -.324E+01 0.208E+01 -.146E+00   0.218E-03 0.320E-03 -.468E-03
   0.128E+02 -.420E+01 -.273E+02   -.139E+02 0.419E+01 0.290E+02   0.901E+00 0.136E+01 0.101E+01   -.126E-03 -.264E-03 -.140E-02
   0.850E+01 0.101E+02 0.130E+02   -.920E+01 -.109E+02 -.140E+02   -.121E+01 -.792E+00 -.837E+00   0.225E-03 0.618E-04 0.468E-03
   0.133E+02 -.591E+01 0.217E+02   -.151E+02 0.686E+01 -.228E+02   -.223E+00 -.642E-01 0.389E-01   0.475E-03 0.408E-03 0.707E-03
   0.488E+00 -.882E+01 0.213E+02   -.128E+01 0.793E+01 -.243E+02   -.836E+00 -.993E+00 -.125E+01   -.419E-03 -.694E-03 -.212E-03
   -.730E+01 -.320E+01 -.623E+00   0.664E+01 0.399E+01 0.107E+01   -.147E+01 0.995E-01 0.776E-01   -.174E-03 -.106E-03 -.412E-03
   -.157E+01 -.105E+02 0.115E+02   0.129E+01 0.120E+02 -.119E+02   -.697E+00 0.122E+01 -.108E+01   -.371E-03 0.480E-03 0.850E-03
   -.135E+01 -.175E+02 0.193E+02   0.113E+01 0.190E+02 -.205E+02   0.133E+01 -.353E+00 0.583E+00   -.121E-03 -.310E-03 0.744E-03
   0.118E+02 -.102E+02 -.935E+01   -.117E+02 0.998E+01 0.101E+02   0.479E+00 -.102E+01 -.839E+00   0.359E-03 -.875E-03 -.439E-03
   -.220E+01 0.184E+01 -.896E-01   0.303E+01 -.165E+01 0.480E+00   0.121E+01 0.931E+00 0.649E+00   0.564E-03 -.266E-03 -.454E-04
   -.506E+01 0.508E+01 0.132E+02   0.515E+01 -.573E+01 -.143E+02   -.741E+00 -.883E+00 -.254E+00   0.535E-04 0.661E-03 0.123E-02
   -.146E+02 0.617E+01 -.578E+01   0.167E+02 -.781E+01 0.703E+01   -.896E+00 -.130E+01 -.821E+00   -.516E-03 -.547E-04 -.251E-03
   0.193E+02 -.187E+01 -.137E+02   -.205E+02 0.135E+01 0.137E+02   0.133E+00 0.240E-01 -.191E+01   0.774E-03 -.189E-03 0.894E-04
   0.362E+01 0.518E+01 0.425E+01   -.346E+01 -.536E+01 -.481E+01   -.114E+00 0.677E+00 -.115E+01   0.338E-03 0.260E-04 0.369E-03
   -.110E+02 0.537E+00 0.115E+02   0.118E+02 -.774E+00 -.124E+02   -.609E+00 -.510E+00 -.397E+00   -.486E-03 -.354E-03 0.196E-03
   0.790E+01 0.274E+01 -.782E+01   -.807E+01 -.247E+01 0.979E+01   0.987E+00 0.700E+00 0.205E+01   -.387E-03 -.212E-03 -.265E-04
   0.143E+02 -.970E+01 -.561E+01   -.159E+02 0.112E+02 0.521E+01   -.131E+01 0.462E+00 -.203E+01   0.542E-03 -.280E-04 0.283E-03
   -.129E+02 -.886E+01 0.319E+01   0.143E+02 0.105E+02 -.423E+01   0.838E+00 0.186E+01 0.372E+00   -.165E-03 -.487E-03 -.770E-03
   -.149E+02 -.614E+00 0.116E+01   0.150E+02 0.138E+01 -.290E+00   0.547E+00 0.142E+01 -.241E+00   -.108E-02 0.144E-03 0.149E-03
   -.106E+02 -.669E+01 -.293E+01   0.998E+01 0.775E+01 0.313E+01   -.420E+00 0.351E+00 0.729E+00   -.533E-03 0.450E-03 0.448E-03
   -.164E+01 -.362E+01 0.989E+00   0.243E+01 0.412E+01 -.618E+00   0.191E+01 0.127E+01 0.112E+01   -.300E-03 -.285E-03 -.466E-03
   -.131E+01 0.106E+01 0.985E+00   0.181E+01 -.640E+00 -.397E+00   0.434E+00 0.387E+00 0.127E+01   -.410E-03 0.340E-03 0.243E-03
   0.521E+01 0.105E+02 0.555E+01   -.561E+01 -.110E+02 -.573E+01   0.454E-01 0.132E+01 0.807E+00   0.463E-04 0.354E-03 0.280E-03
   -.538E+01 -.118E+01 -.860E+01   0.639E+01 0.143E+00 0.101E+02   0.964E+00 0.322E+00 -.682E+00   -.461E-03 -.349E-03 -.420E-03
   0.112E+02 -.474E+01 0.901E+00   -.113E+02 0.434E+01 -.102E+01   -.100E+01 -.518E+00 0.618E+00   0.749E-03 -.130E-03 0.520E-03
   0.137E+02 0.988E+01 -.215E+01   -.143E+02 -.108E+02 0.276E+01   -.273E-01 -.379E+00 0.558E+00   0.630E-03 0.114E-03 0.138E-03
   -.763E+01 0.549E+01 -.407E+01   0.807E+01 -.774E+01 0.542E+01   0.265E+00 -.335E+01 0.135E+01   -.422E-03 -.234E-03 -.305E-03
   0.468E+01 -.143E+02 0.261E+02   -.392E+01 0.151E+02 -.280E+02   0.118E+01 0.460E+00 0.893E-01   -.293E-03 -.700E-03 0.762E-03
   0.836E+01 0.315E+01 -.127E+02   -.882E+01 -.348E+01 0.140E+02   -.149E+00 -.672E+00 0.130E+01   0.291E-03 -.140E-04 0.140E-03
   -.380E+01 -.318E+00 -.790E+01   0.415E+01 -.424E+00 0.855E+01   0.174E+00 -.197E+01 0.751E+00   -.105E-03 -.707E-03 -.107E-03
   -.130E+02 0.985E+01 0.128E+02   0.140E+02 -.104E+02 -.137E+02   -.473E+00 0.481E+00 -.217E+01   -.381E-03 -.384E-03 0.683E-03
   -.196E+01 -.943E+01 -.702E+01   0.117E+01 0.104E+02 0.800E+01   -.234E+00 0.167E+01 0.890E-01   0.148E-03 -.460E-03 0.631E-03
   -.300E+02 -.862E+01 -.816E+01   0.331E+02 0.892E+01 0.886E+01   0.956E+00 -.100E+01 0.660E+00   -.126E-02 -.600E-03 -.297E-03
   0.549E+01 0.499E+01 0.620E+01   -.650E+01 -.495E+01 -.670E+01   0.637E+00 -.882E-01 -.503E+00   -.263E-03 0.180E-03 0.102E-03
   -.291E+01 0.259E+01 -.478E+01   0.320E+01 -.233E+01 0.548E+01   0.503E+00 -.266E+00 0.205E+00   -.516E-03 0.460E-03 0.247E-03
   -.169E+01 0.117E+02 -.129E+01   0.155E+01 -.124E+02 0.167E+01   -.105E+01 -.399E+00 0.104E+01   -.943E-04 0.255E-03 0.786E-04
   0.161E+02 0.851E+01 -.126E+02   -.174E+02 -.914E+01 0.138E+02   -.123E+01 -.681E+00 0.166E+00   0.802E-03 0.483E-03 -.402E-03
   -.435E+01 -.174E+01 0.880E-01   0.495E+01 0.229E+01 0.407E+00   0.422E+00 0.892E+00 0.135E+01   0.228E-03 0.259E-03 -.464E-03
   -.867E+01 -.120E+02 0.704E+01   0.850E+01 0.133E+02 -.851E+01   -.170E+00 0.147E+01 -.201E+01   -.425E-03 -.575E-03 0.288E-03
   0.565E+01 0.794E+01 -.567E+01   -.584E+01 -.806E+01 0.588E+01   -.129E+01 -.499E+00 0.729E+00   -.504E-03 0.341E-03 0.773E-04
   0.700E+01 -.125E+02 0.105E+02   -.762E+01 0.134E+02 -.116E+02   -.209E+01 0.149E+01 -.128E+01   0.700E-03 0.115E-03 0.149E-03
   -.921E+00 -.151E+02 0.482E+01   0.258E+00 0.158E+02 -.457E+01   -.406E+00 0.600E+00 0.478E+00   0.936E-04 -.894E-03 -.469E-03
   -.164E+01 0.244E+01 -.127E+02   0.197E+01 -.252E+01 0.144E+02   0.103E+01 0.707E-01 0.889E+00   -.341E-03 -.608E-05 0.653E-05
   -.462E+01 0.445E+01 0.529E+01   0.515E+01 -.509E+01 -.572E+01   0.126E+01 -.463E+00 -.837E+00   0.441E-05 0.451E-03 0.589E-03
   0.412E+01 0.140E+02 -.255E+01   -.421E+01 -.164E+02 0.228E+01   0.168E+00 -.607E+00 0.142E+01   0.174E-03 0.126E-03 -.588E-03
   -.239E+02 -.956E+01 -.412E+01   0.261E+02 0.105E+02 0.458E+01   0.959E-01 0.368E-01 0.416E+00   0.489E-04 -.659E-03 -.118E-03
   0.450E+01 -.139E+02 0.105E+02   -.421E+01 0.159E+02 -.112E+02   0.109E+01 0.730E+00 0.833E+00   0.285E-04 0.252E-04 0.672E-03
   -.529E+00 0.239E+01 0.107E+02   0.140E+01 -.341E+01 -.111E+02   0.983E+00 -.807E+00 -.114E+01   0.297E-03 0.417E-03 0.375E-03
   0.636E+01 0.897E+01 -.999E+01   -.634E+01 -.976E+01 0.101E+02   -.100E+01 -.128E+01 0.895E+00   0.365E-03 0.425E-04 -.403E-03
   0.962E+01 0.960E+01 0.399E+01   -.101E+02 -.992E+01 -.387E+01   0.381E-01 0.262E+00 -.633E+00   0.487E-03 0.477E-03 0.474E-04
   -.675E+01 0.111E+02 0.444E+01   0.747E+01 -.119E+02 -.414E+01   0.822E+00 -.122E+01 0.612E+00   -.132E-04 0.320E-03 0.266E-04
   -.128E+02 0.848E+01 -.238E+02   0.151E+02 -.990E+01 0.252E+02   0.275E+01 -.684E+00 -.212E+01   -.677E-03 0.121E-03 -.380E-03
   0.633E+01 0.616E+01 -.123E+02   -.657E+01 -.720E+01 0.126E+02   0.797E+00 0.131E+00 -.414E-01   0.378E-03 0.155E-04 -.348E-03
   0.711E+00 0.116E+02 -.952E+01   -.984E+00 -.122E+02 0.942E+01   -.890E+00 0.854E+00 0.552E+00   0.117E-03 -.927E-04 -.809E-03
   -.252E+01 -.458E+01 0.121E+00   0.244E+01 0.567E+01 -.271E+00   -.105E+00 -.936E+00 -.739E+00   -.291E-03 0.719E-03 -.160E-03
   0.268E+01 0.656E+01 -.585E+01   -.302E+01 -.655E+01 0.733E+01   -.174E+00 -.717E+00 0.208E+01   0.395E-03 0.102E-02 -.302E-03
   0.132E+02 -.134E+01 -.520E+01   -.139E+02 0.519E-01 0.507E+01   -.770E+00 -.265E+01 0.184E+00   -.990E-04 -.364E-03 -.546E-03
   -.201E+01 0.568E+01 -.588E+00   0.189E+01 -.659E+01 0.179E+01   0.173E+01 -.114E+01 0.227E+01   -.775E-04 -.306E-03 -.447E-03
   -.153E+02 0.104E+02 -.677E+01   0.173E+02 -.112E+02 0.710E+01   0.821E-01 -.177E+00 -.147E-01   -.150E-03 0.966E-03 0.233E-03
   -.238E+01 0.129E+02 -.687E+01   0.353E+01 -.136E+02 0.746E+01   0.120E+01 0.259E+00 0.141E+01   0.159E-03 0.580E-03 -.297E-04
   0.341E+01 -.164E+02 -.185E+01   -.310E+01 0.169E+02 0.177E+01   0.804E+00 0.250E+01 -.293E+00   0.256E-03 -.107E-02 -.824E-03
   0.574E+00 0.158E+01 0.157E+02   -.634E+00 -.245E+01 -.166E+02   -.658E+00 -.120E+01 -.495E+00   0.728E-03 0.201E-03 0.395E-03
   0.203E+02 0.375E+01 0.705E+01   -.218E+02 -.436E+01 -.760E+01   -.129E+01 -.115E+01 -.860E+00   0.594E-03 0.863E-03 0.629E-03
   0.711E+01 -.340E+00 0.111E+02   -.606E+01 0.564E+00 -.118E+02   0.961E+00 0.399E-01 0.412E+00   0.170E-03 -.157E-03 0.403E-03
   -.361E+01 -.163E+02 -.895E+01   0.446E+01 0.174E+02 0.955E+01   0.162E+01 0.736E+00 -.669E+00   0.857E-03 -.142E-03 -.290E-03
   -.109E+02 0.189E+01 0.651E+01   0.126E+02 -.126E+01 -.729E+01   0.105E+01 0.897E+00 -.135E+01   -.958E-05 -.167E-03 0.221E-03
   -.607E+01 0.237E+02 -.175E+02   0.648E+01 -.252E+02 0.195E+02   0.342E+00 0.193E+00 0.159E+01   -.249E-03 0.871E-03 -.614E-03
   0.297E+01 -.574E+01 -.134E+02   -.396E+01 0.760E+01 0.150E+02   -.158E+01 0.436E+00 0.128E+01   0.104E-03 0.294E-03 -.999E-03
 -----------------------------------------------------------------------------------------------
   -.591E+00 -.326E-01 0.317E+00   0.924E-13 -.114E-12 -.124E-12   0.561E+00 -.549E-02 -.292E+00   0.432E-03 0.364E-03 0.163E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.09483      0.04141      7.12830         1.511050     -2.230934     -1.128107
      0.06858      1.73015      1.76430        -3.194072      1.191229      1.173918
      7.18278      3.62499     10.66326        -3.321899     -3.920016      1.272328
     14.18895     12.50613     12.51710         3.438851     -1.952093     -2.466900
      1.81310      7.16567      8.90185        -1.507486     -1.568585     -0.777806
      1.82314      1.78714      3.46826        -0.700589      1.185557      3.985348
      8.82356     10.76808      5.34660         3.159851     -2.034815     -1.067233
      1.84379      5.35410      7.16602        -2.419385      0.584842     -1.552462
      3.59191      7.14413     10.70001        -0.507538     -0.359839      0.003211
     10.71643      8.86407      5.39570        -0.879764      3.246195     -1.879811
     10.67789     10.65856      7.13380        -0.519693      1.407491     -0.639511
      3.64475      5.36248      8.88511        -1.994628      0.072150      1.690671
      5.35881      7.13678     12.47226        -1.310549     -1.495149     -1.155580
     12.43255      8.78845      7.15328         0.434133      3.875710      0.531826
     12.47641     10.68055      8.94681         1.292951      0.102040     -0.058887
      5.41771      5.31383     10.68129        -1.501231      3.148582     -0.044931
      8.85993      1.88421      7.12461         3.512740     -4.199470     -0.124009
      8.93553      3.60122      8.87672         0.006557     -1.483153      2.779988
      8.83810      5.38184     10.73002         2.125133     -1.266094     -1.394625
      1.75481      7.15325      5.41682         0.865451     -1.224326     -1.134636
      3.63537      8.82519      9.00548        -2.531510      4.796412     -3.092565
      3.51790      3.53555      3.56760         2.421642      2.279000      1.788874
      3.56566      5.39903      5.37571         0.229086     -2.695849     -0.814302
      3.59385      7.13493      7.17576        -0.007128     -0.297081     -1.216816
      5.42012      1.83741      3.62187        -4.308000     -0.776130     -1.811908
      5.41386      3.58554      5.36896        -2.399265     -0.213148      0.588432
      5.37273      5.32391      7.16872        -0.391813      0.643810     -1.607740
      5.35877      7.11739      8.91088         1.767664      2.511090      1.251485
      7.04700      1.78000      5.35589         2.902896     -0.608402     -0.285205
      7.11665      3.52810      7.10375         0.856097      0.692099      2.465193
      7.19478      5.33746      8.85829        -2.092297      0.833257      2.177502
      7.11785      7.21598     10.77706         0.586781     -3.726250     -2.285607
      3.57603     10.63292      7.15429        -2.399733      3.213037     -0.067064
     10.71853      5.45268      8.95683        -1.899278     -2.665357     -1.871842
     10.63724      7.12266     10.73139         1.134464      0.938021     -0.711884
      3.58785      8.93270      5.36144        -1.432719     -1.054086     -0.767394
      5.34739      3.61328      1.74743        -0.864523     -1.897021      0.276542
      5.32278      5.31204      3.59967         0.554272      0.682997     -2.182846
      5.38803      7.12568      5.28426        -1.529965     -1.337906      1.093478
      5.32588      8.87231      7.10579         0.355144      2.013179      0.570422
      7.11802     10.67608     10.67834         0.638239      0.955729      0.701292
      7.20777      5.33042      5.30111        -1.550622      0.439252      1.175655
      7.13861      7.10854      7.11614        -0.897079      2.205354     -1.698474
      7.14490      8.88176      8.97270        -1.779498      3.134695     -1.852575
      8.91763      3.54993      5.38188         0.365742      0.339552     -1.990350
      8.87379      5.33044      7.14671         0.545460      2.077724     -2.906704
      8.87457      7.17834      8.88076         0.479309     -1.091812      2.162277
      8.89830      8.94854     10.69853         0.365596     -1.541775      0.685638
     12.52662     12.50812     14.22668        -1.603597     -0.202543      1.512026
      5.37864      7.14999      1.80889        -1.201232     -0.218270      0.130889
      5.35544      8.88786      3.60054        -0.944058      0.425739     -0.722710
     12.42520     10.69180     12.48509         2.075959     -0.020631      0.491264
      7.11133      5.39002      1.80678         1.889388     -0.180881     -1.892455
      7.18622      7.11811      3.58207         0.286641     -0.260086     -1.026782
      7.10579      8.87864      5.28991         1.344637      0.352327      1.211623
      7.16813     10.72143      7.12300        -2.121004     -1.192362      0.447817
      8.94021     12.45164     10.72728         0.255853      0.922163     -1.309040
      8.94403      7.10170      5.32095         1.241078      1.745141      0.243701
      8.85407      8.90016      7.16861         1.084079      0.789919     -3.297533
      8.90427     10.79123      8.86578        -0.549134     -2.946748      2.211897
     10.80775     12.39677     12.50003        -5.717542      3.878222     -1.022402
     10.67841      7.07888      7.07112        -0.205441      1.352061      2.711998
     10.72681      8.95529      8.98205        -1.917170     -1.672518     -1.847893
     10.73299     10.69849     10.72492        -2.057329      0.883731     -1.049020
      2.72452      2.69741      2.73763        -1.631231     -1.882868     -4.247226
      2.67807      4.47623      4.45800        -2.129797      0.891141      0.520835
      2.72057      6.19901      6.31273        -0.971371      2.725043     -1.534508
      2.68087      8.01604      8.05284         1.113532      1.221209     -0.546069
      4.47905      2.71342      4.50032         0.554996     -1.280017     -0.050263
      4.42444      4.43071      6.23622         2.040610      1.118912      1.039538
      4.51203      6.27872      8.05690        -0.646732     -1.537289     -1.331756
      4.50057      8.06601      9.84850         1.145419     -2.945495      0.422737
      6.23279      2.63996      6.30285        -1.089934     -0.495460     -1.885375
      6.25809      4.42411      8.05998         0.041402      0.497470     -1.706006
      6.27970      6.27531      9.82853         0.101789     -0.747455     -1.283225
      6.19665      8.03185     11.54652         0.820626      0.966866      4.021158
      8.09226      2.64359      8.08798        -2.813010      1.981367     -2.433338
      7.99699      4.40507      9.77752         2.325821      3.547743     -0.669974
      7.96838      6.21766     11.63171         0.623818      2.185926      0.627427
      8.00091      8.03749     13.37201        -1.087447      1.416055      0.928255
      4.37503      4.42557      2.62764         2.702270      1.772210      1.489389
      4.42399      6.21535      4.41852         0.930359      0.811443      1.854986
      4.47928      7.98436      6.20430        -0.352885      0.815597      0.617932
      4.42251      9.78566      8.02149         1.980969     -0.713694      0.807702
      6.28905      4.47063      4.44357        -1.118643     -0.913172      0.497582
      6.27950      6.24399      6.18764        -0.549784     -1.337615      1.172066
      6.24205      8.13194      7.97066         0.703470     -5.602151      2.697943
      6.20349      9.80809      9.84110         1.936377      1.184163     -1.811469
      8.02655      4.44970      6.18761        -0.604166     -1.005829      2.552349
      8.00659      6.30130      7.98027         0.526089     -2.710308      1.396589
      8.00304      8.04238      9.89526         0.521095     -0.081704     -3.051593
      8.01807      9.75318     11.58226        -1.016607      2.658572      1.068447
      9.70928      4.49566      7.99668         4.030834     -0.703576      1.355644
      9.76507      6.28018      9.83472        -0.373944     -0.042493     -1.002799
      9.77229      8.03506     11.60436         0.794007     -0.001865      0.903539
      9.83457      9.83216     13.35638        -1.193817     -1.085802      1.416145
      6.30522      6.28111      2.65804        -2.540837     -1.316955      1.357970
      6.23777      7.97066      4.39653         1.029322      1.445284      1.841189
      6.23798      9.73755      6.28845        -0.333356      2.794179     -3.480176
      6.28584     11.63568      7.99487        -1.489510     -0.613346      0.936535
      8.13634      6.17688      4.49867        -2.707367      2.310651     -2.369326
      8.04241      7.96625      6.19376        -1.069201      1.338605      0.728515
      7.98934      9.82468      7.98613         1.361221     -0.004265      2.633604
      7.97596     11.62778      9.83587         1.792891     -1.099938     -1.263017
      9.82658      6.26464      6.19235         0.070998     -3.061417      1.145423
      9.74533      8.01804      7.99714         2.289700      0.935387      0.876575
      9.77040      9.78899      9.80352         1.382159      2.685931      0.142547
      9.80221     11.59934     11.63972         1.857110     -1.829817     -1.555350
     11.63165      6.30382      8.00504        -0.979471     -2.065944      1.041155
     11.58837      8.02567      9.85219        -0.450727     -0.047137     -0.517080
     11.55913      9.83931     11.59358         1.549347     -1.960950      0.913403
     11.51290     11.60116     13.44381         5.082435     -2.099813     -0.752869
      8.05191      8.02569      2.65742         0.556862     -0.909415      0.241337
      8.03775      9.82173      4.40834        -1.162066      0.201720      0.458099
      8.01040     11.61854      6.26743        -0.180772      0.155323     -0.888343
      8.04926     13.42629      7.93713        -0.506123     -0.697328      3.562696
      9.86572      8.11303      4.42390        -1.452828     -3.939979      0.055422
      9.73023      9.84565      6.17439         1.609351     -2.048737      3.469112
      9.80262     11.62280      8.02363         2.067651     -0.992476      0.306861
      9.78386     13.38104      9.75120         2.351012     -0.418625      1.999408
     11.55226      7.91594      6.24545         1.112358      3.079979     -0.370450
     11.58385      9.83054      8.07619        -0.717443     -2.067500     -1.449788
     11.67471     11.62616      9.83493        -2.726833     -1.752120     -1.415261
     11.58414     13.33469     11.58976         2.010026      0.264700     -0.264911
     13.32726      7.97014      8.03358         2.465933      1.868643     -0.072469
     13.32960      9.75508      9.85943         2.750996      1.531091     -2.134449
     13.37143     11.60786     11.52668         0.757879     -1.268499      3.569837
     13.40019     13.36571     13.30727        -2.564809      2.290865      2.837455
 -----------------------------------------------------------------------------------
    total drift:                               -0.029837     -0.037683      0.025521


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1143.61184186 eV

  energy  without entropy=    -1143.61184186  energy(sigma->0) =    -1143.61184186



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


    POTLOK:  cpu time      0.0514: real time      0.0516


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


     LOOP+:  cpu time     25.4073: real time     25.5868
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    60901. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonlr-proj                              :      17389. kBytes
   fftplans                                :       2200. kBytes
   grid                                    :       7472. kBytes
   one-center                              :        393. kBytes
   wavefun                                 :       3447. kBytes

  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       26.733
                            User time (sec):       26.530
                          System time (sec):        0.203
                         Elapsed time (sec):       26.988
  
                   Maximum memory used (kb):      162772.
                   Average memory used (kb):          N/A
  
                          Minor page faults:        15544
                          Major page faults:          157
                 Voluntary context switches:         1196
 
 PROFILE, used timers:     396
 =============================
 
 index                 routine                    time                            calls level
----------------------------------------------------------------------------------------------
    1    total_time                           26.990099                                1   1
    2      splcof                                0.000160                             16   2
    3      splval                                0.000129                            897   2
    4      crpa_reader                           0.000033                              1   2
    5      m_bcast_d                             0.000066                              1   2
    6      inisym                                0.290687                              1   2
    7        posmap                                0.000076                            2   3
    8      m_max_i                               0.000375                             10   2
    9      rad_pot                               0.003345                              8   2
   10        rad_lda_xc                            0.002509                            8   3
   11        rad_gga_xc                            0.000626                            8   3
   12      rad_pot_weight                        0.000002                              4   2
   13      rad_proj                              0.000124                              4   2
   14      rad_aug_charge                        0.000004                              1   2
   15      rad_aug_proj                          0.000003                              2   2
   16      brgrid                                0.000136                              1   2
   17        m_max_i                               0.000033                            3   3
   18      stufak                                0.017267                              1   2
   19      m_sumb_d                              0.000070                              2   2
   20      fft3d                                 0.013201                              1   2
   21        fft3d_mpi                             0.013199                            1   3
   22          fftbrc_plan_mpi                       0.013152                          1   4
   23            dfftw_execute                         0.000527                        3   5
   24            map_forward                           0.012529                        2   5
   25              map_gather                            0.000283                      1   6
   26              m_alltoallv_z                         0.011686                      1   6
   27              map_scatter                           0.000556                      1   6
   28      rspher_all                            0.061166                              2   2
   29      wfinit                                0.308101                              1   2
   30        setwdes                               0.000009                            2   3
   31        m_bcast_z                             0.108115                          330   3
   32        m_sumb_d                              0.000275                            1   3
   33      setdij_                               0.004679                              2   2
   34        m_sumb_d                              0.000418                            2   3
   35      vectorpot                             0.000000                              1   2
   36      proall                                0.109508                              1   2
   37        phaser                                0.009584                            1   3
   38        rpro_isp                              0.099920                            1   3
   39          setwdes                               0.000001                          1   4
   40          fftwav                                0.046641                         15   4
   41            fft3d                                 0.033960                       15   5
   42              fftbas_plan                           0.033933                     15   6
   43          rpromu                                0.050582                          4   4
   44            crrexp_mul_wave                       0.032598                     1920   5
   45            rpromu_gemm                           0.016799                      512   5
   46      orthch                                0.066307                              1   2
   47        setwdes                               0.000001                            1   3
   48        overl                                 0.000376                            1   3
   49        redis_proj                            0.002146                            3   3
   50          m_alltoall_d                          0.002047                         45   4
   51        redis_pw                              0.008898                            2   3
   52          m_alltoall_d                          0.008289                         30   4
   53        orth1                                 0.031150                           15   3
   54        m_sumb_d                              0.004209                            1   3
   55        choleski                              0.005656                            1   3
   56        lincom                                0.012765                            1   3
   57      redis_pw_over_bands                   0.000000                              1   2
   58      kpar_sync_all                         0.000000                              1   2
   59      ewald_reciprocal_space                0.024791                              1   2
   60        splcof                                0.000077                            1   3
   61        m_sumb_d                              0.002678                            3   3
   62      ewald_real_space                      0.026199                              1   2
   63        splcof                                0.000077                            1   3
   64        m_sumb_d                              0.000750                            3   3
   65      ewald_self_correction                 0.000000                              1   2
   66      ewald_homogeneous_background          0.000013                              1   2
   67      elmin                                23.412375                              1   2
   68        potlok                                0.330026                            9   3
   69          fft3d                                 0.127973                        117   4
   70            fft3d_mpi                             0.127882                      117   5
   71              fftbrc_plan_mpi                       0.115656                    117   6
   72                dfftw_execute                         0.044143                  351   7
   73                map_forward                           0.037141                  126   7
   74                  map_gather                            0.007934                 72   8
   75                  m_alltoallv_z                         0.019355                 72   8
   76                  map_scatter                           0.009667                 72   8
   77                map_backward                          0.029652                  108   7
   78                  map_gather                            0.008862                 54   8
   79                  m_alltoallv_z                         0.014634                 54   8
   80                  map_scatter                           0.006010                 54   8
   81          m_sumb_d                              0.001637                         63   4
   82          m_max_i                               0.000887                          9   4
   83          pothar                                0.002988                          9   4
   84            pothar_                               0.002981                        9   5
   85              m_sumb_d                              0.000226                      9   6
   86          potion                                0.008782                          9   4
   87            potion_                               0.008774                        9   5
   88          m_bcast_d                             0.015323                          9   4
   89        vectorpot                             0.000003                            9   3
   90        setdij_                               0.021601                            9   3
   91          m_sumb_d                              0.001761                          9   4
   92        set_dd_magatom                        0.000002                            9   3
   93        set_dd_paw                            0.063996                            9   3
   94          set_rsgf_all                          0.000021                          9   4
   95          rad_aug_charge                        0.000176                         45   4
   96          rad_pot                               0.041014                         90   4
   97            rad_lda_xc                            0.029088                       90   5
   98            rad_gga_xc                            0.007036                       90   5
   99          rad_pot_weight                        0.000259                         90   4
  100          rad_proj                              0.002588                         90   4
  101          rad_aug_proj                          0.000332                         45   4
  102          m_sumb_d                              0.012330                         63   4
  103        eddav                                22.603455                           13   3
  104          initialization                        0.011029                         13   4
  105            setwdes                               0.000010                       13   5
  106          selectwav                             0.189839                         13   4
  107            setwdes                               0.000024                       13   5
  108            phaser                                0.105397                       13   5
  109            redis_proj                            0.007644                       13   5
  110              m_alltoall_d                          0.007310                    195   6
  111            redis_pw                              0.068752                       13   5
  112              m_alltoall_d                          0.064862                    195   6
  113          newband                               1.003596                        648   4
  114            w1_copy                               0.037110                      390   5
  115            redis_pw                              0.073395                      195   5
  116              m_alltoall_d                          0.068358                    195   6
  117            redis_proj                            0.027677                      195   5
  118              m_alltoall_d                          0.027082                    195   6
  119            fftwav_w1                             0.635642                      195   5
  120              fftwav                                0.635201                    195   6
  121                fft3d                                 0.370672                  195   7
  122                  fftbas_plan                           0.370068                195   8
  123            eccp                                  0.207122                      195   5
  124            truncate_high_frequency_w1            0.000046                      195   5
  125            setup_precond                         0.019720                      195   5
  126          m_sumb_d                              0.013580                        208   4
  127          intraband_opt                        10.079153                        635   4
  128            hamiltmu                              9.123246                      635   5
  129              vhamil                                1.793892                    635   6
  130              raccmu_                               5.981432                    635   6
  131                overl1                                0.109264                  635   7
  132                racc0                                 5.867673                  635   7
  133                  crrexp_mul_work_add                   2.505270              81280   8
  134              kinhamil                              1.336415                    635   6
  135                fftext                                1.279953                  635   7
  136                  fft3d                                 1.212640                635   8
  137                    fftbas_plan                           1.211174              635   9
  138            overl                                 0.020601                      635   5
  139            redis_proj                            0.111013                      635   5
  140              m_alltoall_d                          0.107383                    635   6
  141            truncate_high_frequency_w1            0.000184                      635   5
  142            pw_norm_with_metric                   0.042066                      635   5
  143            w1_copy                               0.023463                      635   5
  144            redis_pw                              0.274611                      635   5
  145              m_alltoall_d                          0.258586                    635   6
  146            orth1                                 0.452152                     1270   5
  147          cham_setup                            0.173992                        635   4
  148            m_sumb_d                              0.166827                     1270   5
  149          lapack                                0.757194                        635   4
  150          m_bcast_z                             0.087968                        635   4
  151          m_bcast_d                             0.010098                       1270   4
  152          precond                               5.505521                        440   4
  153            apply_precond                         0.035262                      440   5
  154            fftwav_w1                             1.527267                      440   5
  155              fftwav                                1.526286                    440   6
  156                fft3d                                 0.848485                  440   7
  157                  fftbas_plan                           0.846942                440   8
  158            w1_projall                            3.706929                      440   5
  159              rpro1                                 3.703917                    440   6
  160                crrexp_mul_wave                       1.514660                56320   7
  161            cnormn                                0.041932                      440   5
  162            w1_copy                               0.026548                      440   5
  163            redis_pw                              0.120894                      440   5
  164              m_alltoall_d                          0.110008                    440   6
  165            redis_proj                            0.029760                      880   5
  166              m_alltoall_d                          0.027485                    880   6
  167            overl                                 0.010667                      440   5
  168          overlap                               3.531610                        440   4
  169            orth1                                 0.872721                      440   5
  170            m_sumb_d                              0.115814                      440   5
  171            ggemm                                 0.883775                      440   5
  172            w1_copy                               0.029660                      440   5
  173            redis_pw                              0.174509                      440   5
  174              m_alltoall_d                          0.164134                    440   6
  175            redis_proj                            0.023922                      440   5
  176              m_alltoall_d                          0.022756                    440   6
  177            fftwav_w1                             1.419671                      440   5
  178              fftwav                                1.418758                    440   6
  179                fft3d                                 0.858604                  440   7
  180                  fftbas_plan                           0.856979                440   8
  181          ggemm                                 0.171925                        390   4
  182          orth1                                 0.207609                        195   4
  183          subrot                                0.772309                         13   4
  184            m_sumb_d                              0.080212                       26   5
  185            pdssyex_zheevx                        0.339548                       13   5
  186              fermat_razor                          0.000008                      1   6
  187            lincom                                0.350019                       13   5
  188          redis_proj                            0.008275                         13   4
  189            m_alltoall_d                          0.007859                      195   5
  190          redis_pw                              0.066445                         13   4
  191            m_alltoall_d                          0.062547                      195   5
  192        setwdes                               0.000005                           13   3
  193        m_sumb_d                              0.000482                           41   3
  194        densta                                0.001415                           13   3
  195          m_sumb_d                              0.000749                        107   4
  196          setwdes                               0.000002                         13   4
  197        set_charge                            0.345951                            8   3
  198          soft_charge                           0.310292                          8   4
  199            setwdes                               0.000036                       16   5
  200            fftwav_w1                             0.214411                       96   5
  201              fftwav                                0.214315                     96   6
  202                fft3d                                 0.182819                   96   7
  203                  fftbas_plan                           0.182670                 96   8
  204            pw_charge                             0.049337                       96   5
  205            m_sumb_d                              0.017682                        8   5
  206            fft_gq                                0.014763                        8   5
  207              fft3d                                 0.014005                      8   6
  208                fft3d_mpi                             0.013998                    8   7
  209                  fftbrc_plan_mpi                       0.009625                  8   8
  210                    dfftw_execute                         0.002817               24   9
  211                    map_backward                          0.006324               16   9
  212                      map_gather                            0.001856             16  10
  213                      m_alltoallv_z                         0.004121             16  10
  214                      map_scatter                           0.000296             16  10
  215          depsum                                0.004341                          8   4
  216            m_sumb_d                              0.001323                        8   5
  217          augmentation_charge                   0.029832                          8   4
  218            fft3d                                 0.009713                        8   5
  219              fft3d_mpi                             0.009707                      8   6
  220                fftbrc_plan_mpi                       0.009266                    8   7
  221                  dfftw_execute                         0.003570                 24   8
  222                  map_backward                          0.005187                 16   8
  223                    map_gather                            0.001279                8   9
  224                    m_alltoallv_z                         0.002538                8   9
  225                    map_scatter                           0.001346                8   9
  226        brmix                                 0.016905                            8   3
  227          m_max_i                               0.000174                          8   4
  228          m_sumb_d                              0.000414                         48   4
  229          brpre                                 0.000348                          8   4
  230          setg0                                 0.004417                          9   4
  231          broyd                                 0.003226                          8   4
  232            m_sumb_d                              0.000617                       78   5
  233            brsav                                 0.000311                       69   5
  234            brget                                 0.000925                      206   5
  235        bandgap                               0.000543                            1   3
  236      rotate_active_occupied_orbital        0.000000                              1   2
  237      force_and_stress                      2.083082                              1   2
  238        set_charge                            0.043719                            1   3
  239          soft_charge                           0.039337                          1   4
  240            setwdes                               0.000003                        2   5
  241            fftwav_w1                             0.027280                       12   5
  242              fftwav                                0.027266                     12   6
  243                fft3d                                 0.022455                   12   7
  244                  fftbas_plan                           0.022437                 12   8
  245            pw_charge                             0.005319                       12   5
  246            m_sumb_d                              0.003388                        1   5
  247            fft_gq                                0.001777                        1   5
  248              fft3d                                 0.001684                      1   6
  249                fft3d_mpi                             0.001683                    1   7
  250                  fftbrc_plan_mpi                       0.001138                  1   8
  251                    dfftw_execute                         0.000341                3   9
  252                    map_backward                          0.000735                2   9
  253                      map_gather                            0.000236              2  10
  254                      m_alltoallv_z                         0.000456              2  10
  255                      map_scatter                           0.000038              2  10
  256          depsum                                0.000521                          1   4
  257            m_sumb_d                              0.000150                        1   5
  258          augmentation_charge                   0.003679                          1   4
  259            fft3d                                 0.001144                        1   5
  260              fft3d_mpi                             0.001144                      1   6
  261                fftbrc_plan_mpi                       0.001094                    1   7
  262                  dfftw_execute                         0.000434                  3   8
  263                  map_backward                          0.000602                  2   8
  264                    map_gather                            0.000160                1   9
  265                    m_alltoallv_z                         0.000274                1   9
  266                    map_scatter                           0.000166                1   9
  267        forloc                                0.029953                            1   3
  268          m_sumb_d                              0.000070                          1   4
  269        fornlr                                0.477254                            1   3
  270          rspher_all                            0.160481                          3   4
  271          phaser                                0.025259                          3   4
  272          rpro_isp                              0.287682                          3   4
  273            setwdes                               0.000007                        3   5
  274            fftwav                                0.134233                       45   5
  275              fft3d                                 0.105083                     45   6
  276                fftbas_plan                           0.104980                   45   7
  277            rpromu                                0.153071                       12   5
  278              crrexp_mul_wave                       0.099573                   5760   6
  279              rpromu_gemm                           0.049941                   1536   6
  280          m_sumb_d                              0.001786                          1   4
  281        fordep                                0.012713                            1   3
  282          setdij_                               0.012598                          6   4
  283            m_sumb_d                              0.001071                        6   5
  284        setdij_                               0.045996                           20   3
  285          m_sumb_d                              0.003403                         20   4
  286        set_dd_magatom                        0.000000                            1   3
  287        set_dd_paw                            0.006960                            1   3
  288          set_rsgf_all                          0.000000                          1   4
  289          rad_aug_charge                        0.000019                          5   4
  290          rad_pot                               0.004554                         10   4
  291            rad_lda_xc                            0.003232                       10   5
  292            rad_gga_xc                            0.000781                       10   5
  293          rad_pot_weight                        0.000029                         10   4
  294          rad_proj                              0.000284                         10   4
  295          rad_aug_proj                          0.000037                          5   4
  296          m_sumb_d                              0.001353                          7   4
  297        strkin                                0.002312                            1   3
  298          m_sumb_d                              0.000032                          1   4
  299        strelo                                0.002096                            1   3
  300          potion                                0.000987                          1   4
  301            potion_                               0.000986                        1   5
  302          m_sumb_d                              0.000023                          2   4
  303        strnlr                                1.355293                            1   3
  304          rspher_all                            0.446222                          9   4
  305          phaser                                0.075632                          9   4
  306          rpro_isp                              0.819344                          9   4
  307            setwdes                               0.000013                        9   5
  308            fftwav                                0.383163                      135   5
  309              fft3d                                 0.300479                    135   6
  310                fftbas_plan                           0.300232                  135   7
  311            rpromu                                0.435575                       36   5
  312              crrexp_mul_wave                       0.280542                  17280   6
  313              rpromu_gemm                           0.144213                   4608   6
  314          m_sumb_d                              0.008740                          1   4
  315        potxc                                 0.029867                            1   3
  316          fft3d                                 0.011175                         11   4
  317            fft3d_mpi                             0.011168                       11   5
  318              fftbrc_plan_mpi                       0.010668                     11   6
  319                dfftw_execute                         0.004167                   33   7
  320                map_forward                           0.002762                   10   7
  321                  map_gather                            0.000526                  5   8
  322                  m_alltoallv_z                         0.001526                  5   8
  323                  map_scatter                           0.000697                  5   8
  324                map_backward                          0.003289                   12   7
  325                  map_gather                            0.000996                  6   8
  326                  m_alltoallv_z                         0.001606                  6   8
  327                  map_scatter                           0.000672                  6   8
  328          m_sumb_d                              0.000047                          5   4
  329          m_max_i                               0.000169                          1   4
  330        forhar                                0.060820                            2   3
  331          m_sumb_d                              0.000208                          2   4
  332        strehar                               0.002340                            1   3
  333          m_sumb_d                              0.000055                          1   4
  334        chggra                                0.007596                            1   3
  335          fft3d                                 0.003318                          3   4
  336            fft3d_mpi                             0.003316                        3   5
  337              fftbrc_plan_mpi                       0.003179                      3   6
  338                dfftw_execute                         0.001159                    9   7
  339                map_backward                          0.000416                    2   7
  340                  map_gather                            0.000119                  1   8
  341                  m_alltoallv_z                         0.000192                  1   8
  342                  map_scatter                           0.000102                  1   8
  343                map_forward                           0.001481                    4   7
  344                  map_gather                            0.000404                  2   8
  345                  m_alltoallv_z                         0.000762                  2   8
  346                  map_scatter                           0.000308                  2   8
  347          m_max_i                               0.000036                          1   4
  348          m_sumb_d                              0.000012                          2   4
  349          pothar                                0.000365                          1   4
  350            pothar_                               0.000362                        1   5
  351              m_sumb_d                              0.000045                      1   6
  352        brmix                                 0.002515                            1   3
  353          m_max_i                               0.000005                          1   4
  354          m_sumb_d                              0.000055                          6   4
  355          brpre                                 0.000043                          1   4
  356          setg0                                 0.000548                          1   4
  357          broyd                                 0.000728                          1   4
  358            m_sumb_d                              0.000123                       15   5
  359            brget                                 0.000243                       49   5
  360            brsav                                 0.000050                       13   5
  361        m_bcast_d                             0.000036                            2   3
  362      potlok                                0.036050                              1   2
  363        fft3d                                 0.014019                           13   3
  364          fft3d_mpi                             0.014009                         13   4
  365            fftbrc_plan_mpi                       0.012655                       13   5
  366              dfftw_execute                         0.004954                     39   6
  367              map_forward                           0.003825                     14   6
  368                map_gather                            0.000764                    8   7
  369                m_alltoallv_z                         0.001795                    8   7
  370                map_scatter                           0.001245                    8   7
  371              map_backward                          0.003352                     12   6
  372                map_gather                            0.000988                    6   7
  373                m_alltoallv_z                         0.001707                    6   7
  374                map_scatter                           0.000641                    6   7
  375        m_sumb_d                              0.000126                            7   3
  376        m_max_i                               0.000043                            1   3
  377        pothar                                0.000334                            1   3
  378          pothar_                               0.000333                          1   4
  379            m_sumb_d                              0.000031                        1   5
  380        potion                                0.000976                            1   3
  381          potion_                               0.000975                          1   4
  382        m_bcast_d                             0.001616                            1   3
  383      set_dd_magatom                        0.000000                              1   2
  384      set_dd_paw                            0.007095                              1   2
  385        set_rsgf_all                          0.000001                            1   3
  386        rad_aug_charge                        0.000021                            5   3
  387        rad_pot                               0.004579                           10   3
  388          rad_lda_xc                            0.003221                         10   4
  389          rad_gga_xc                            0.000803                         10   4
  390        rad_pot_weight                        0.000029                           10   3
  391        rad_proj                              0.000286                           10   3
  392        rad_aug_proj                          0.000037                            5   3
  393        m_sumb_d                              0.001322                            7   3
  394      densta                                0.000111                              1   2
  395        m_sumb_d                              0.000062                            5   3
  396        setwdes                               0.000000                            1   3
 
 Flat profile
 ============
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 fftbas_plan                             3.929413        2013
 racc0                                   3.362402         635
 crrexp_mul_work_add                     2.505270       81280
 rpro1                                   2.189257         440
 crrexp_mul_wave                         1.927374       81280
 vhamil                                  1.793892         635
 fftwav                                  1.663309        1378
 orth1                                   1.563633        1920
 ggemm                                   1.055700         830
 m_alltoall_d                            0.938705        4715
 lapack                                  0.757194         635
 rspher_all                              0.667868          14
 total_time                              0.525022           1
 m_sumb_d                                0.444156        2483
 lincom                                  0.362784          14
 pdssyex_zheevx                          0.339539          13
 inisym                                  0.290611           1
 phaser                                  0.215872          26
 rpromu_gemm                             0.210953        6656
 eccp                                    0.207122         195
 wfinit                                  0.199702           1
 m_bcast_z                               0.196083         965
 potlok                                  0.191371          10
 w1_copy                                 0.116781        1905
 overl1                                  0.109264         635
 setdij_                                 0.078221          37
 fftext                                  0.067313         635
 dfftw_execute                           0.062112         489
 m_alltoallv_z                           0.060650         182
 forhar                                  0.060612           2
 kinhamil                                0.056462         635
 pw_charge                               0.054656         108
 redis_pw                                0.050719        1738
 pw_norm_with_metric                     0.042066         635
 cnormn                                  0.041932         440
 rad_lda_xc                              0.038050         118
 apply_precond                           0.035262         440
 intraband_opt                           0.031817         635
 overl                                   0.031645        1076
 forloc                                  0.029883           1
 elmin                                   0.027991           1
 m_bcast_d                               0.027139        1283
 ewald_real_space                        0.025372           1
 map_gather                              0.024407         182
 augmentation_charge                     0.022653           9
 ewald_reciprocal_space                  0.022036           1
 map_scatter                             0.021743         182
 setup_precond                           0.019720         195
 fft3d_mpi                               0.019671         163
 potxc                                   0.018475           1
 stufak                                  0.017267           1
 soft_charge                             0.015632           9
 rpromu                                  0.015562          52
 eddav                                   0.013311          13
 overlap                                 0.011538         440
 hamiltmu                                0.011507         635
 initialization                          0.011019          13
 potion_                                 0.010735          11
 brmix                                   0.009462           9
 rad_gga_xc                              0.009245         118
 set_dd_paw                              0.008781          11
 redis_proj                              0.008515        2179
 selectwav                               0.008023          13
 cham_setup                              0.007165         635
 fftbrc_plan_mpi                         0.007027         163
 precond                                 0.006262         440
 rad_pot                                 0.006197         118
 fft3d                                   0.005910        2176
 choleski                                0.005656           1
 strnlr                                  0.005356           1
 setg0                                   0.004966          10
 raccmu_                                 0.004495         635
 chggra                                  0.003865           1
 rpro_isp                                0.003658          13
 force_and_stress                        0.003612           1
 depsum                                  0.003389           9
 pothar_                                 0.003372          11
 rad_proj                                0.003282         114
 w1_projall                              0.003012         440
 newband                                 0.002885         648
 subrot                                  0.002530          13
 fftwav_w1                               0.002444        1183
 strehar                                 0.002286           1
 strkin                                  0.002280           1
 fornlr                                  0.002047           1
 m_max_i                                 0.001723          34
 broyd                                   0.001684           9
 set_charge                              0.001668           9
 brget                                   0.001168         255
 orthch                                  0.001107           1
 strelo                                  0.001086           1
 fft_gq                                  0.000851           9
 densta                                  0.000712          14
 bandgap                                 0.000543           1
 rad_aug_proj                            0.000408          57
 brpre                                   0.000391           9
 brsav                                   0.000361          82
 rad_pot_weight                          0.000319         114
 splcof                                  0.000314          18
 map_backward                            0.000262         170
 map_forward                             0.000231         156
 truncate_high_frequency_w1              0.000230         830
 rad_aug_charge                          0.000218          56
 splval                                  0.000129         897
 fordep                                  0.000115           1
 setwdes                                 0.000112          87
 brgrid                                  0.000103           1
 posmap                                  0.000076           2
 crpa_reader                             0.000033           1
 set_rsgf_all                            0.000022          11
 ewald_homogeneous_background            0.000013           1
 pothar                                  0.000012          11
 potion                                  0.000011          11
 fermat_razor                            0.000008           1
 proall                                  0.000004           1
 vectorpot                               0.000004          10
 set_dd_magatom                          0.000002          11
 redis_pw_over_bands                     0.000000           1
 kpar_sync_all                           0.000000           1
 ewald_self_correction                   0.000000           1
 rotate_active_occupied_orbital          0.000000           1
 ---------------------------------------------------------------
  summed up times    26.990099074319005     
 
 Accumulative profile
 ====================
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 total_time                             26.990099           1
 elmin                                  23.412375           1
 eddav                                  22.603455          13
 intraband_opt                          10.079153         635
 hamiltmu                                9.123246         635
 raccmu_                                 5.981432         635
 racc0                                   5.867673         635
 precond                                 5.505521         440
 fftwav                                  4.385865        1378
 fft3d                                   4.131427        2176
 fftbas_plan                             3.929413        2013
 fftwav_w1                               3.824271        1183
 w1_projall                              3.706929         440
 rpro1                                   3.703917         440
 overlap                                 3.531610         440
 crrexp_mul_work_add                     2.505270       81280
 force_and_stress                        2.083082           1
 crrexp_mul_wave                         1.927374       81280
 vhamil                                  1.793892         635
 orth1                                   1.563633        1920
 strnlr                                  1.355293           1
 kinhamil                                1.336415         635
 fftext                                  1.279953         635
 rpro_isp                                1.206946          13
 ggemm                                   1.055700         830
 newband                                 1.003596         648
 m_alltoall_d                            0.938705        4715
 redis_pw                                0.787503        1738
 subrot                                  0.772309          13
 lapack                                  0.757194         635
 rspher_all                              0.667868          14
 rpromu                                  0.639228          52
 fornlr                                  0.477254           1
 m_sumb_d                                0.444156        2483
 set_charge                              0.389670           9
 potlok                                  0.366075          10
 lincom                                  0.362784          14
 soft_charge                             0.349629           9
 pdssyex_zheevx                          0.339548          13
 wfinit                                  0.308101           1
 inisym                                  0.290687           1
 phaser                                  0.215872          26
 rpromu_gemm                             0.210953        6656
 redis_proj                              0.210436        2179
 eccp                                    0.207122         195
 fft3d_mpi                               0.196105         163
 m_bcast_z                               0.196083         965
 selectwav                               0.189839          13
 fftbrc_plan_mpi                         0.176434         163
 cham_setup                              0.173992         635
 w1_copy                                 0.116781        1905
 proall                                  0.109508           1
 overl1                                  0.109264         635
 setdij_                                 0.084874          37
 set_dd_paw                              0.078050          11
 orthch                                  0.066307           1
 dfftw_execute                           0.062112         489
 forhar                                  0.060820           2
 m_alltoallv_z                           0.060650         182
 map_forward                             0.057738         156
 pw_charge                               0.054656         108
 rad_pot                                 0.053492         118
 map_backward                            0.049556         170
 pw_norm_with_metric                     0.042066         635
 cnormn                                  0.041932         440
 rad_lda_xc                              0.038050         118
 apply_precond                           0.035262         440
 augmentation_charge                     0.033511           9
 overl                                   0.031645        1076
 forloc                                  0.029953           1
 potxc                                   0.029867           1
 m_bcast_d                               0.027139        1283
 ewald_real_space                        0.026199           1
 ewald_reciprocal_space                  0.024791           1
 map_gather                              0.024407         182
 map_scatter                             0.021743         182
 setup_precond                           0.019720         195
 brmix                                   0.019420           9
 stufak                                  0.017267           1
 fft_gq                                  0.016540           9
 fordep                                  0.012713           1
 initialization                          0.011029          13
 potion                                  0.010746          11
 potion_                                 0.010735          11
 rad_gga_xc                              0.009245         118
 chggra                                  0.007596           1
 choleski                                0.005656           1
 setg0                                   0.004966          10
 depsum                                  0.004862           9
 broyd                                   0.003953           9
 pothar                                  0.003687          11
 pothar_                                 0.003675          11
 rad_proj                                0.003282         114
 strehar                                 0.002340           1
 strkin                                  0.002312           1
 strelo                                  0.002096           1
 m_max_i                                 0.001723          34
 densta                                  0.001526          14
 brget                                   0.001168         255
 bandgap                                 0.000543           1
 rad_aug_proj                            0.000408          57
 brpre                                   0.000391           9
 brsav                                   0.000361          82
 rad_pot_weight                          0.000319         114
 splcof                                  0.000314          18
 truncate_high_frequency_w1              0.000230         830
 rad_aug_charge                          0.000218          56
 brgrid                                  0.000136           1
 splval                                  0.000129         897
 setwdes                                 0.000112          87
 posmap                                  0.000076           2
 crpa_reader                             0.000033           1
 set_rsgf_all                            0.000022          11
 ewald_homogeneous_background            0.000013           1
 fermat_razor                            0.000008           1
 vectorpot                               0.000004          10
 set_dd_magatom                          0.000002          11
 redis_pw_over_bands                     0.000000           1
 kpar_sync_all                           0.000000           1
 ewald_self_correction                   0.000000           1
 rotate_active_occupied_orbital          0.000000           1
 ---------------------------------------------------------------
 
Profiling took   0.040118  0.026438  0.004274  0.004226 seconds
Profiling took   0.043745 seconds
