 vasp.6.5.2 dev (build Oct 24 2025 15:29:41) complex                             
 executed on             LinuxGNU date 2025.12.16  17:37:20
 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: 0.
  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  0.003  0.998- 125 1.54 116 1.55  80 1.55 128 1.61
   2  0.246  0.006  0.001- 125 1.55  77 1.57 113 1.57 126 1.58
   3  0.496  0.005  0.996- 126 1.53 114 1.56  78 1.59 127 1.62
   4  0.751  1.000  0.002- 128 1.51  79 1.55 115 1.56 127 1.59
   5  0.002  0.251  0.002- 120 1.49 113 1.53  68 1.56 116 1.57
   6  0.251  0.247  0.003-  65 1.50 113 1.52 114 1.56 117 1.59
   7  0.500  0.253  0.997- 114 1.53 118 1.53 115 1.55  66 1.62
   8  0.765  0.244  0.992- 116 1.45 115 1.54  67 1.56 119 1.57
   9  0.993  0.504  0.998- 124 1.46 117 1.50  72 1.59 120 1.59
  10  0.248  0.500  0.006-  69 1.51 118 1.52 121 1.54 117 1.59
  11  0.505  0.503  0.989- 122 1.47 119 1.56 118 1.59  70 1.69
  12  0.745  0.496  0.005-  71 1.47 123 1.52 119 1.52 120 1.60
  13  0.993  0.749  0.001- 124 1.49  76 1.52 121 1.58 128 1.62
  14  0.245  0.754  0.999- 121 1.52  73 1.57 125 1.57 122 1.62
  15  0.503  0.741  0.002- 123 1.49  74 1.54 126 1.55 122 1.56
  16  0.744  0.756  0.008- 127 1.45  75 1.47 124 1.62 123 1.66
  17  0.000  0.005  0.257-  77 1.45  68 1.49  96 1.50  80 1.60
  18  0.252  0.999  0.250-  93 1.46  78 1.49  77 1.55  65 1.62
  19  0.504  0.993  0.250-  94 1.50  78 1.51  79 1.51  66 1.55
  20  0.747  0.994  0.250-  79 1.49  67 1.55  95 1.57  80 1.61
  21  0.999  0.247  0.249-  65 1.53  68 1.54  84 1.55  72 1.56
  22  0.246  0.251  0.253-  69 1.50  81 1.51  65 1.52  66 1.59
  23  0.502  0.249  0.250-  82 1.53  66 1.54  70 1.57  67 1.62
  24  0.749  0.247  0.247-  67 1.49  68 1.51  71 1.57  83 1.57
  25  0.996  0.506  0.255-  76 1.52  88 1.56  72 1.58  69 1.61
  26  0.253  0.500  0.247-  70 1.42  73 1.53  69 1.54  85 1.61
  27  0.506  0.498  0.248-  71 1.51  86 1.54  74 1.57  70 1.59
  28  0.750  0.493  0.248-  71 1.49  87 1.53  72 1.56  75 1.63
  29  0.006  0.755  0.245-  73 1.43  80 1.52  92 1.57  76 1.59
  30  0.255  0.746  0.255-  74 1.51  89 1.51  77 1.66  73 1.68
  31  0.494  0.757  0.249-  90 1.50  78 1.52  74 1.53  75 1.57
  32  0.749  0.743  0.245-  75 1.43  76 1.56  79 1.57  91 1.60
  33  0.007  0.003  0.496- 112 1.45  84 1.47  93 1.54  96 1.58
  34  0.248  0.003  0.498- 109 1.52  81 1.53  93 1.56  94 1.63
  35  0.502  0.997  0.501-  82 1.55 110 1.55  94 1.56  95 1.59
  36  0.755  0.004  0.498-  96 1.51  83 1.52 111 1.52  95 1.63
  37  0.991  0.254  0.501- 100 1.45  88 1.52  81 1.58  84 1.60
  38  0.255  0.249  0.495-  82 1.54  85 1.54  81 1.57  97 1.59
  39  0.506  0.242  0.508-  83 1.47  98 1.52  86 1.58  82 1.60
  40  0.750  0.247  0.504-  87 1.51  84 1.53  99 1.53  83 1.58
  41  0.001  0.503  0.496-  85 1.51  92 1.52  88 1.53 104 1.56
  42  0.247  0.500  0.503-  85 1.54 101 1.55  86 1.62  89 1.64
  43  0.503  0.506  0.495-  90 1.50  86 1.57  87 1.58 102 1.61
  44  0.755  0.500  0.500-  88 1.45  91 1.55 103 1.63  87 1.63
  45  0.998  0.743  0.508-  89 1.53 108 1.54  92 1.56  96 1.62
  46  0.248  0.754  0.497-  89 1.48  93 1.53  90 1.60 105 1.61
  47  0.498  0.752  0.506-  94 1.51  91 1.52 106 1.58  90 1.61
  48  0.745  0.746  0.503-  95 1.47 107 1.53  91 1.53  92 1.59
  49  0.002  0.996  0.751- 128 1.48 112 1.56 109 1.56 100 1.58
  50  0.253  0.007  0.746- 110 1.49  97 1.51 125 1.51 109 1.55
  51  0.497  0.001  0.755-  98 1.49 126 1.56 110 1.57 111 1.62
  52  0.756  0.994  0.749- 111 1.52 127 1.54 112 1.57  99 1.58
  53  0.001  0.249  0.742-  97 1.55 116 1.57 104 1.59 100 1.59
  54  0.248  0.251  0.760- 113 1.43 101 1.56  98 1.57  97 1.59
  55  0.497  0.255  0.751- 114 1.48 102 1.51  99 1.56  98 1.57
  56  0.755  0.247  0.751- 100 1.49 103 1.54 115 1.54  99 1.57
  57  0.007  0.499  0.743- 101 1.42 104 1.50 108 1.51 120 1.57
  58  0.246  0.501  0.746- 102 1.50 101 1.51 105 1.54 117 1.65
  59  0.488  0.513  0.747- 106 1.42 118 1.53 102 1.60 103 1.64
  60  0.749  0.501  0.747- 103 1.48 107 1.48 119 1.54 104 1.57
  61  0.997  0.745  0.755- 108 1.50 124 1.53 105 1.55 112 1.64
  62  0.249  0.754  0.746- 106 1.50 105 1.51 109 1.56 121 1.61
  63  0.499  0.753  0.760- 122 1.44 110 1.54 107 1.63 106 1.63
  64  0.750  0.749  0.757- 123 1.54 108 1.55 111 1.57 107 1.59
  65  0.184  0.195  0.186-   6 1.50  22 1.52  21 1.53  18 1.62
  66  0.439  0.181  0.193-  23 1.54  19 1.55  22 1.59   7 1.62
  67  0.699  0.182  0.181-  24 1.49  20 1.55   8 1.56  23 1.62
  68  0.932  0.185  0.191-  17 1.49  24 1.51  21 1.54   5 1.56
  69  0.192  0.433  0.189-  22 1.50  10 1.51  26 1.54  25 1.61
  70  0.426  0.440  0.193-  26 1.42  23 1.57  27 1.59  11 1.69
  71  0.689  0.438  0.184-  12 1.47  28 1.49  27 1.51  24 1.57
  72  0.939  0.436  0.191-  21 1.56  28 1.56  25 1.58   9 1.59
  73  0.178  0.685  0.189-  29 1.43  26 1.53  14 1.57  30 1.68
  74  0.438  0.688  0.189-  30 1.51  31 1.53  15 1.54  27 1.57
  75  0.685  0.691  0.187-  32 1.43  16 1.47  31 1.57  28 1.63
  76  0.938  0.690  0.185-  25 1.52  13 1.52  32 1.56  29 1.59
  77  0.176  0.947  0.191-  17 1.45  18 1.55   2 1.57  30 1.66
  78  0.434  0.942  0.189-  18 1.49  19 1.51  31 1.52   3 1.59
  79  0.687  0.934  0.190-  20 1.49  19 1.51   4 1.55  32 1.57
  80  0.942  0.939  0.186-  29 1.52   1 1.55  17 1.60  20 1.61
  81  0.183  0.189  0.437-  22 1.51  34 1.53  38 1.57  37 1.58
  82  0.442  0.185  0.436-  23 1.53  38 1.54  35 1.55  39 1.60
  83  0.684  0.188  0.438-  39 1.47  36 1.52  24 1.57  40 1.58
  84  0.935  0.181  0.437-  33 1.47  40 1.53  21 1.55  37 1.60
  85  0.184  0.436  0.442-  41 1.51  42 1.54  38 1.54  26 1.61
  86  0.444  0.434  0.436-  27 1.54  43 1.57  39 1.58  42 1.62
  87  0.695  0.430  0.434-  40 1.51  28 1.53  43 1.58  44 1.63
  88  0.931  0.439  0.444-  44 1.45  37 1.52  41 1.53  25 1.56
  89  0.183  0.698  0.438-  46 1.48  30 1.51  45 1.53  42 1.64
  90  0.442  0.687  0.432-  43 1.50  31 1.50  46 1.60  47 1.61
  91  0.682  0.688  0.438-  47 1.52  48 1.53  44 1.55  32 1.60
  92  0.938  0.687  0.435-  41 1.52  45 1.56  29 1.57  48 1.59
  93  0.193  0.939  0.427-  18 1.46  46 1.53  33 1.54  34 1.56
  94  0.446  0.935  0.431-  19 1.50  47 1.51  35 1.56  34 1.63
  95  0.695  0.925  0.440-  48 1.47  20 1.57  35 1.59  36 1.63
  96  0.937  0.939  0.439-  17 1.50  36 1.51  33 1.58  45 1.62
  97  0.189  0.190  0.687-  50 1.51  53 1.55  54 1.59  38 1.59
  98  0.439  0.182  0.692-  51 1.49  39 1.52  54 1.57  55 1.57
  99  0.686  0.186  0.690-  40 1.53  55 1.56  56 1.57  52 1.58
 100  0.936  0.187  0.677-  37 1.45  56 1.49  49 1.58  53 1.59
 101  0.180  0.439  0.692-  57 1.42  58 1.51  42 1.55  54 1.56
 102  0.429  0.438  0.689-  58 1.50  55 1.51  59 1.60  43 1.61
 103  0.687  0.433  0.698-  60 1.48  56 1.54  44 1.63  59 1.64
 104  0.940  0.442  0.685-  57 1.50  41 1.56  60 1.57  53 1.59
 105  0.185  0.689  0.692-  62 1.51  58 1.54  61 1.55  46 1.61
 106  0.430  0.685  0.699-  59 1.42  62 1.50  47 1.58  63 1.63
 107  0.696  0.680  0.688-  60 1.48  48 1.53  64 1.59  63 1.63
 108  0.938  0.682  0.695-  61 1.50  57 1.51  45 1.54  64 1.55
 109  0.191  0.944  0.682-  34 1.52  50 1.55  49 1.56  62 1.56
 110  0.434  0.940  0.690-  50 1.49  63 1.54  35 1.55  51 1.57
 111  0.693  0.939  0.683-  52 1.52  36 1.52  64 1.57  51 1.62
 112  0.946  0.943  0.672-  33 1.45  49 1.56  52 1.57  61 1.64
 113  0.187  0.197  0.934-  54 1.43   6 1.52   5 1.53   2 1.57
 114  0.440  0.193  0.931-  55 1.48   7 1.53   6 1.56   3 1.56
 115  0.688  0.189  0.938-  56 1.54   8 1.54   7 1.55   4 1.56
 116  0.941  0.191  0.932-   8 1.45   1 1.55  53 1.57   5 1.57
 117  0.175  0.440  0.947-   9 1.50  10 1.59   6 1.59  58 1.65
 118  0.432  0.439  0.933-  10 1.52  59 1.53   7 1.53  11 1.59
 119  0.694  0.435  0.933-  12 1.52  60 1.54  11 1.56   8 1.57
 120  0.940  0.430  0.932-   5 1.49  57 1.57   9 1.59  12 1.60
 121  0.185  0.687  0.941-  14 1.52  10 1.54  13 1.58  62 1.61
 122  0.441  0.681  0.935-  63 1.44  11 1.47  15 1.56  14 1.62
 123  0.684  0.680  0.944-  15 1.49  12 1.52  64 1.54  16 1.66
 124  0.940  0.682  0.941-   9 1.46  13 1.49  61 1.53  16 1.62
 125  0.191  0.944  0.929-  50 1.51   1 1.54   2 1.55  14 1.57
 126  0.437  0.930  0.944-   3 1.53  15 1.55  51 1.56   2 1.58
 127  0.693  0.932  0.936-  16 1.45  52 1.54   4 1.59   3 1.62
 128  0.934  0.946  0.931-  49 1.48   4 1.51   1 1.61  13 1.62

  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)
     0.005001759  0.003465311  0.997648235
     0.246188895  0.006002853  0.000529307
     0.495768407  0.004679844  0.995593330
     0.751220855  0.999900813  0.002387767
     0.001697213  0.250654012  0.002007566
     0.251021327  0.247394668  0.003437599
     0.500320781  0.252849282  0.996586575
     0.764641702  0.244490077  0.992039370
     0.993334612  0.504228330  0.998136374
     0.247969318  0.499805362  0.006343738
     0.505102224  0.502560307  0.988590319
     0.745121982  0.495558601  0.005102705
     0.993133461  0.749458137  0.001195358
     0.244588355  0.753965156  0.999270476
     0.502648433  0.741365165  0.001983364
     0.743790724  0.756219494  0.008431723
     0.000272019  0.004867433  0.256614652
     0.252147640  0.998805479  0.249939563
     0.503686649  0.992961207  0.249571659
     0.747454641  0.994335348  0.249548179
     0.998721853  0.246990322  0.249113053
     0.245544371  0.250582301  0.253254023
     0.501902492  0.248906541  0.249586611
     0.749140414  0.246974544  0.246510829
     0.996474712  0.506288433  0.255049277
     0.253362831  0.500465606  0.246614415
     0.505591798  0.497635134  0.248033779
     0.749957277  0.493038624  0.247628520
     0.005529952  0.755391600  0.245135599
     0.255306113  0.745857992  0.254971095
     0.494193400  0.757411774  0.249286347
     0.748699998  0.743239092  0.244701930
     0.007012211  0.003029463  0.496362677
     0.248389862  0.003169436  0.497797662
     0.502421741  0.997329488  0.501163365
     0.754524367  0.004021223  0.498401218
     0.991452247  0.254149742  0.501391356
     0.255179717  0.249138092  0.494737257
     0.506034115  0.242429401  0.507649857
     0.750119211  0.246788950  0.504321149
     0.001437632  0.503157891  0.495938884
     0.247318805  0.499717196  0.503421504
     0.503243324  0.505607732  0.494771260
     0.755356426  0.500386405  0.500461550
     0.998451086  0.742682287  0.508122048
     0.248032747  0.753529768  0.497048992
     0.497549070  0.752433420  0.506485673
     0.744997375  0.746302254  0.503253622
     0.002019184  0.996369554  0.750922140
     0.252936157  0.007454171  0.745590483
     0.497140444  0.001472303  0.755399894
     0.756145195  0.994311438  0.749091961
     0.001482785  0.249423074  0.741975717
     0.248376806  0.250649625  0.760346244
     0.497208119  0.255249440  0.751024892
     0.755473161  0.246901864  0.750820653
     0.007353349  0.499082067  0.742684254
     0.246281256  0.501319551  0.746442920
     0.488334538  0.513231476  0.747457516
     0.749108260  0.500538466  0.746813906
     0.996712960  0.745109801  0.754950191
     0.249183435  0.754024927  0.745534000
     0.498963799  0.752879386  0.760382959
     0.750063677  0.749364668  0.757132095
     0.184400729  0.195009672  0.185727316
     0.438880162  0.181480161  0.192767841
     0.698830172  0.181609047  0.181037540
     0.932068331  0.185370536  0.190828671
     0.191979803  0.432765326  0.189158283
     0.426264205  0.439631117  0.193489679
     0.688522577  0.437698665  0.183822429
     0.938783440  0.435836474  0.191274338
     0.178063796  0.685104702  0.189175990
     0.438166557  0.687673447  0.189161011
     0.685150906  0.691146659  0.187164521
     0.937684349  0.690116732  0.185272934
     0.175688813  0.947341729  0.190586218
     0.433512008  0.941738901  0.188537801
     0.686516553  0.933898146  0.189882052
     0.942258906  0.939451309  0.185727572
     0.183326076  0.188955208  0.436536548
     0.441633606  0.184958218  0.435799026
     0.683607163  0.188052240  0.437619677
     0.935131794  0.181372717  0.436880001
     0.184482718  0.436335258  0.442466321
     0.443859596  0.433532237  0.435519566
     0.694957290  0.430022251  0.433547803
     0.931337118  0.439049734  0.444390102
     0.183062091  0.698394213  0.437656439
     0.442335883  0.687074236  0.431621005
     0.682360871  0.687875049  0.438350742
     0.938356876  0.687123833  0.435015289
     0.193128834  0.939495718  0.427096330
     0.445798619  0.934529817  0.431242652
     0.694796256  0.924787978  0.439527962
     0.937325150  0.938959851  0.438545873
     0.189194558  0.190438266  0.687363993
     0.438903051  0.182269489  0.691705064
     0.686372534  0.186316664  0.690439801
     0.935671614  0.187383240  0.676888432
     0.179568881  0.439288168  0.691869753
     0.428562526  0.438074585  0.689096879
     0.687002443  0.433033290  0.697683861
     0.939958028  0.441640781  0.685041099
     0.185047810  0.688570834  0.691914989
     0.430408695  0.684907243  0.698540835
     0.696446071  0.679809120  0.688134610
     0.938019732  0.681813828  0.695265376
     0.191188425  0.943850353  0.682356136
     0.433880192  0.939859441  0.689677435
     0.693178193  0.939375138  0.682776017
     0.945507170  0.943384043  0.672247830
     0.186686955  0.196677517  0.934447664
     0.439556741  0.193444597  0.931078656
     0.687957802  0.188786327  0.937830462
     0.940638440  0.191346868  0.931969785
     0.175389668  0.439866528  0.946595247
     0.432327458  0.438699948  0.932733043
     0.693848313  0.434777786  0.933326665
     0.939697231  0.430445552  0.932404086
     0.185036543  0.686813876  0.941236933
     0.440566458  0.681287045  0.934512594
     0.683711222  0.679787394  0.943603335
     0.940135523  0.681531128  0.941022415
     0.191345024  0.944042769  0.929453210
     0.436990282  0.929974276  0.944482278
     0.692653266  0.932108321  0.935514415
     0.934438636  0.946401003  0.930616334

  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 =  0.                                      

 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) 
   0.00500176  0.00346531  0.99764823
   0.24618889  0.00600285  0.00052931
   0.49576841  0.00467984  0.99559333
   0.75122085  0.99990081  0.00238777
   0.00169721  0.25065401  0.00200757
   0.25102133  0.24739467  0.00343760
   0.50032078  0.25284928  0.99658657
   0.76464170  0.24449008  0.99203937
   0.99333461  0.50422833  0.99813637
   0.24796932  0.49980536  0.00634374
   0.50510222  0.50256031  0.98859032
   0.74512198  0.49555860  0.00510271
   0.99313346  0.74945814  0.00119536
   0.24458836  0.75396516  0.99927048
   0.50264843  0.74136517  0.00198336
   0.74379072  0.75621949  0.00843172
   0.00027202  0.00486743  0.25661465
   0.25214764  0.99880548  0.24993956
   0.50368665  0.99296121  0.24957166
   0.74745464  0.99433535  0.24954818
   0.99872185  0.24699032  0.24911305
   0.24554437  0.25058230  0.25325402
   0.50190249  0.24890654  0.24958661
   0.74914041  0.24697454  0.24651083
   0.99647471  0.50628843  0.25504928
   0.25336283  0.50046561  0.24661441
   0.50559180  0.49763513  0.24803378
   0.74995728  0.49303862  0.24762852
   0.00552995  0.75539160  0.24513560
   0.25530611  0.74585799  0.25497109
   0.49419340  0.75741177  0.24928635
   0.74870000  0.74323909  0.24470193
   0.00701221  0.00302946  0.49636268
   0.24838986  0.00316944  0.49779766
   0.50242174  0.99732949  0.50116337
   0.75452437  0.00402122  0.49840122
   0.99145225  0.25414974  0.50139136
   0.25517972  0.24913809  0.49473726
   0.50603411  0.24242940  0.50764986
   0.75011921  0.24678895  0.50432115
   0.00143763  0.50315789  0.49593888
   0.24731880  0.49971720  0.50342150
   0.50324332  0.50560773  0.49477126
   0.75535643  0.50038641  0.50046155
   0.99845109  0.74268229  0.50812205
   0.24803275  0.75352977  0.49704899
   0.49754907  0.75243342  0.50648567
   0.74499738  0.74630225  0.50325362
   0.00201918  0.99636955  0.75092214
   0.25293616  0.00745417  0.74559048
   0.49714044  0.00147230  0.75539989
   0.75614520  0.99431144  0.74909196
   0.00148279  0.24942307  0.74197572
   0.24837681  0.25064963  0.76034624
   0.49720812  0.25524944  0.75102489
   0.75547316  0.24690186  0.75082065
   0.00735335  0.49908207  0.74268425
   0.24628126  0.50131955  0.74644292
   0.48833454  0.51323148  0.74745752
   0.74910826  0.50053847  0.74681391
   0.99671296  0.74510980  0.75495019
   0.24918343  0.75402493  0.74553400
   0.49896380  0.75287939  0.76038296
   0.75006368  0.74936467  0.75713210
   0.18440073  0.19500967  0.18572732
   0.43888016  0.18148016  0.19276784
   0.69883017  0.18160905  0.18103754
   0.93206833  0.18537054  0.19082867
   0.19197980  0.43276533  0.18915828
   0.42626420  0.43963112  0.19348968
   0.68852258  0.43769867  0.18382243
   0.93878344  0.43583647  0.19127434
   0.17806380  0.68510470  0.18917599
   0.43816656  0.68767345  0.18916101
   0.68515091  0.69114666  0.18716452
   0.93768435  0.69011673  0.18527293
   0.17568881  0.94734173  0.19058622
   0.43351201  0.94173890  0.18853780
   0.68651655  0.93389815  0.18988205
   0.94225891  0.93945131  0.18572757
   0.18332608  0.18895521  0.43653655
   0.44163361  0.18495822  0.43579903
   0.68360716  0.18805224  0.43761968
   0.93513179  0.18137272  0.43688000
   0.18448272  0.43633526  0.44246632
   0.44385960  0.43353224  0.43551957
   0.69495729  0.43002225  0.43354780
   0.93133712  0.43904973  0.44439010
   0.18306209  0.69839421  0.43765644
   0.44233588  0.68707424  0.43162101
   0.68236087  0.68787505  0.43835074
   0.93835688  0.68712383  0.43501529
   0.19312883  0.93949572  0.42709633
   0.44579862  0.93452982  0.43124265
   0.69479626  0.92478798  0.43952796
   0.93732515  0.93895985  0.43854587
   0.18919456  0.19043827  0.68736399
   0.43890305  0.18226949  0.69170506
   0.68637253  0.18631666  0.69043980
   0.93567161  0.18738324  0.67688843
   0.17956888  0.43928817  0.69186975
   0.42856253  0.43807459  0.68909688
   0.68700244  0.43303329  0.69768386
   0.93995803  0.44164078  0.68504110
   0.18504781  0.68857083  0.69191499
   0.43040870  0.68490724  0.69854083
   0.69644607  0.67980912  0.68813461
   0.93801973  0.68181383  0.69526538
   0.19118842  0.94385035  0.68235614
   0.43388019  0.93985944  0.68967744
   0.69317819  0.93937514  0.68277602
   0.94550717  0.94338404  0.67224783
   0.18668696  0.19667752  0.93444766
   0.43955674  0.19344460  0.93107866
   0.68795780  0.18878633  0.93783046
   0.94063844  0.19134687  0.93196979
   0.17538967  0.43986653  0.94659525
   0.43232746  0.43869995  0.93273304
   0.69384831  0.43477779  0.93332667
   0.93969723  0.43044555  0.93240409
   0.18503654  0.68681388  0.94123693
   0.44056646  0.68128704  0.93451259
   0.68371122  0.67978739  0.94360333
   0.94013552  0.68153113  0.94102241
   0.19134502  0.94404277  0.92945321
   0.43699028  0.92997428  0.94448228
   0.69265327  0.93210832  0.93551442
   0.93443864  0.94640100  0.93061633

 position of ions in cartesian coordinates  (Angst):
   7.14191601  7.15287698  0.06040384
   0.04660025  1.76008074  1.79912887
   7.13592082 10.63933288  3.57018381
   7.15029867  5.37622281 12.49245295
   1.80248063  0.02642979  1.80026657
   1.78943037  1.81530285  3.55568575
   8.91344042 10.67889516  5.37309415
   8.82136645 12.53211358  7.19911786
  10.71782773 14.20709826 10.68357210
   3.61085350  1.81426222  5.33460363
  10.63782682 10.65596078  7.18863628
   3.57170374  5.35208191  8.85098053
   5.35514102  7.09351396 12.43159967
  12.50753391  8.87365407  7.12365279
   5.30302759  3.60002911  8.87475818
   5.45500038  5.36633388 10.70103090
   1.86540587  1.83262232  0.03666471
   8.90851217  3.58187605  8.92426453
   8.86419468  5.37372368 10.67704390
   8.87383026  7.11259020 12.42588101
   3.53918758  8.90201928  8.88687578
   3.59435423  3.55841378  3.53935379
   3.55623619  5.36110222  5.35625062
   3.52051083  7.10294809  7.10625622
   5.43136190  8.92833709 10.72067020
   5.32964795  3.56682367  5.37779096
   5.31958114  5.37634377  7.15699284
   5.28389867  7.11674915  8.86749795
   7.13773302  1.78824102  5.42839304
   7.13988668  3.64030331  7.14227669
   7.18175621  5.30396370  8.92891627
   7.04794358  7.08690154 10.64345169
   3.56264954  3.59106236  0.07163703
   3.57388525  5.32328091  1.79461699
  10.69020606  7.15954805 10.69918327
   3.58426763  8.93833604  5.41144300
   5.39000904 10.64990446  8.88608971
   5.30678591  5.34988669  3.59778912
   5.35104442  7.23159307  5.33951777
   5.35839841  8.94914240  7.11191491
   7.12752842  3.54827013  3.59977033
   7.15636340  5.35576034  5.32933391
   7.13667572  7.11980810  7.19711519
   7.14002129  8.95897028  8.95843420
   8.92320310 10.74785055 12.42119673
   8.92159386  5.31539226  7.14511894
   8.98109356  7.16275574  8.91734009
   8.91429663  8.90498767 10.63888980
  12.46513002  5.37146232  7.12247730
   5.37219947  7.12346109  1.85761731
   5.39950506  8.93558770  3.55708937
  12.43739103 10.73831973 12.48770861
   7.07261122  5.30381214  1.78995538
   7.21241622  7.19620199  3.56004059
   7.17873291  8.90485935  5.36801115
   7.11772449 10.74585789  7.15091536
   8.85872616  5.35074726  3.61289608
   8.90150253  7.08206647  5.33336322
   8.99371997  8.81610591  7.14514390
   8.89857689 10.67186685  8.91494475
  10.70138598 12.49631587 12.42611481
  10.69781140  7.09628633  7.15686036
  10.79557119  8.98414451  8.93061423
  10.74730572 10.75229243 10.69687982
   2.71616701  2.64048311  2.70670317
   2.66987477  4.50615916  4.42563317
   2.58711060  6.27695162  6.28102873
   2.68379461  8.01071577  7.97177759
   4.43678561  2.71902844  4.45691426
   4.51666603  4.42130685  6.17727298
   4.43391409  6.22328485  8.03443081
   4.47379097  8.06180055  9.80649998
   6.23709397  2.61987835  6.15781989
   6.25531247  4.47533730  8.03171106
   6.26584737  6.22307383  9.81846830
   6.24500537  8.01114581 11.61268733
   8.11794611  2.61299582  8.01166844
   8.06336235  4.43768592  9.81100148
   8.01701647  6.25220311 11.55999309
   8.02699463  8.04702395 13.42406799
   4.46224068  4.42208261  2.65584426
   4.42846479  6.25957983  4.47008852
   4.46352594  7.99880089  6.21839377
   4.41059758  9.78789373  7.96511192
   6.26934586  4.47263689  4.42889806
   6.19979123  6.27346632  6.25928877
   6.16068458  8.05072373  8.02557254
   6.30243505  9.81439947  9.77630144
   8.10455354  4.42818862  6.28828460
   7.98074053  6.23478397  8.05718017
   8.03446326  7.99512526  9.77522468
   8.00530907  9.79759857 11.59613386
   9.74922941  4.42466896  8.08011185
   9.74338256  6.25678787  9.84722442
   9.73299171  8.09223721 11.55406858
   9.82708727  9.81542536 13.38536466
   6.26221674  6.25334416  2.70828994
   6.23490999  8.06572664  4.43142751
   6.25475607  9.82214065  6.22574030
   6.16568991 11.50395821  8.01184188
   8.06964894  6.21681881  4.41490886
   8.04120966  7.97335089  6.18256488
   8.06650450  9.87831332  7.99030356
   8.03771698 11.59269827  9.85628722
   9.84834721  6.25622805  6.23237095
   9.86947985  8.05389434  7.95663267
   9.75887226  9.87755980  9.81816599
   9.82404448 11.65181023 11.55584726
  11.60131156  6.23184244  8.09733486
  11.62507045  8.01542865  9.80022008
  11.57238092  9.81601881 11.64658975
  11.52587254 11.54101887 13.47529702
   8.06941537  7.99814299  2.73491141
   8.02231740  9.77807455  4.51581383
   8.03725263 11.59832796  6.25466807
   8.01370955 13.35913465  8.07555149
   9.89097948  8.00420897  4.38922048
   9.78376456  9.73830339  6.21388512
   9.76001885 11.60822073  8.05158699
   9.72253116 13.35551838  9.77456025
  11.61446889  8.03480344  6.21975648
  11.52706938  9.80977545  8.00327148
  11.58122401 11.60921648  9.72716095
  11.57525154 13.42012806 11.56892449
  13.36546785  7.99574322  8.09982472
  13.37232058  9.85538657  9.75188689
  13.32356831 11.61530265 11.59100367
  13.39058912 13.30524993 13.41785732



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


 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    60904. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonlr-proj                              :      17392. kBytes
   fftplans                                :       2200. kBytes
   grid                                    :       7472. kBytes
   one-center                              :        393. kBytes
   wavefun                                 :       3447. kBytes

     INWAV:  cpu time      0.0000: real time      0.0007
 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         1555
 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      0.0510


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




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


    POTLOK:  cpu time      0.0381: real time      0.0395
    SETDIJ:  cpu time      0.0096: real time      0.0096
     EDDAV:  cpu time      1.5589: real time      1.5669
       DOS:  cpu time      0.0005: real time      0.0006
    --------------------------------------------
      LOOP:  cpu time      1.6073: real time      1.6168

 eigenvalue-minimisations  :   660
 total energy-change (2. order) : 0.1358450E+04  (-0.2335484E+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  =    -22226.04334315
  -Hartree energ DENC   =     -1150.72506184
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1754.38752123
  PAW double counting   =     13890.82193664   -13963.70588016
  entropy T*S    EENTRO =        -0.07806491
  eigenvalues    EBANDS =      2368.03695278
  atomic energy  EATOM  =     18832.28465556
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1358.45036994 eV

  energy without entropy =     1358.52843485  energy(sigma->0) =     1358.48940239


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




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


     EDDAV:  cpu time      1.8753: real time      1.8850
       DOS:  cpu time      0.0002: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.8756: real time      1.8858

 eigenvalue-minimisations  :   814
 total energy-change (2. order) :-0.2429573E+04  (-0.2330643E+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  =    -22226.04334315
  -Hartree energ DENC   =     -1150.72506184
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1754.38752123
  PAW double counting   =     13890.82193664   -13963.70588016
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =       -61.61458108
  atomic energy  EATOM  =     18832.28465556
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1071.12309901 eV

  energy without entropy =    -1071.12309901  energy(sigma->0) =    -1071.12309901


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




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


     EDDAV:  cpu time      1.8116: real time      1.8213
       DOS:  cpu time      0.0002: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.8117: real time      1.8211

 eigenvalue-minimisations  :   792
 total energy-change (2. order) :-0.1137651E+03  (-0.1125830E+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  =    -22226.04334315
  -Hartree energ DENC   =     -1150.72506184
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1754.38752123
  PAW double counting   =     13890.82193664   -13963.70588016
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -175.37965198
  atomic energy  EATOM  =     18832.28465556
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1184.88816991 eV

  energy without entropy =    -1184.88816991  energy(sigma->0) =    -1184.88816991


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




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


     EDDAV:  cpu time      1.9451: real time      1.9574
       DOS:  cpu time      0.0002: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.9453: real time      1.9577

 eigenvalue-minimisations  :   858
 total energy-change (2. order) :-0.2270927E+01  (-0.2263470E+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  =    -22226.04334315
  -Hartree energ DENC   =     -1150.72506184
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1754.38752123
  PAW double counting   =     13890.82193664   -13963.70588016
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -177.65057938
  atomic energy  EATOM  =     18832.28465556
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1187.15909731 eV

  energy without entropy =    -1187.15909731  energy(sigma->0) =    -1187.15909731


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




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


     EDDAV:  cpu time      1.8508: real time      1.8606
       DOS:  cpu time      0.0002: real time      0.0005
    CHARGE:  cpu time      0.0445: real time      0.0448
    MIXING:  cpu time      0.0019: real time      0.0019
    --------------------------------------------
      LOOP:  cpu time      1.8972: real time      1.9075

 eigenvalue-minimisations  :   814
 total energy-change (2. order) :-0.3537891E-01  (-0.3534548E-01)
 number of electron     511.9999988 magnetization 
 augmentation part       12.9002733 magnetization 

 Broyden mixing:
  rms(total) = 0.45649E+01    rms(broyden)= 0.45645E+01
  rms(prec ) = 0.58249E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1853.47165377
  Ewald energy   TEWEN  =    -22226.04334315
  -Hartree energ DENC   =     -1150.72506184
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1754.38752123
  PAW double counting   =     13890.82193664   -13963.70588016
  entropy T*S    EENTRO =         0.00000000
  eigenvalues    EBANDS =      -177.68595829
  atomic energy  EATOM  =     18832.28465556
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1187.19447622 eV

  energy without entropy =    -1187.19447622  energy(sigma->0) =    -1187.19447622


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




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


    POTLOK:  cpu time      0.0370: real time      0.0374
    SETDIJ:  cpu time      0.0095: real time      0.0096
     EDDAV:  cpu time      1.7237: real time      1.7324
       DOS:  cpu time      0.0003: real time      0.0005
    CHARGE:  cpu time      0.0437: real time      0.0444
    MIXING:  cpu time      0.0020: real time      0.0020
    --------------------------------------------
      LOOP:  cpu time      1.8161: real time      1.8263

 eigenvalue-minimisations  :   748
 total energy-change (2. order) : 0.3211495E+02  (-0.2305008E+01)
 number of electron     511.9999988 magnetization 
 augmentation part       12.6125349 magnetization 

 Broyden mixing:
  rms(total) = 0.27370E+01    rms(broyden)= 0.27369E+01
  rms(prec ) = 0.33611E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3436
  2.3436

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1853.47165377
  Ewald energy   TEWEN  =    -22226.04334315
  -Hartree energ DENC   =     -1400.46030352
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1776.60364692
  PAW double counting   =     24613.60835954   -24693.78246721
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        89.23827413
  atomic energy  EATOM  =     18832.28465556
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1155.07952395 eV

  energy without entropy =    -1155.07952395  energy(sigma->0) =    -1155.07952395


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




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


    POTLOK:  cpu time      0.0368: real time      0.0372
    SETDIJ:  cpu time      0.0096: real time      0.0096
     EDDAV:  cpu time      1.7896: real time      1.7985
       DOS:  cpu time      0.0003: real time      0.0006
    CHARGE:  cpu time      0.0439: real time      0.0441
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.8822: real time      1.8921

 eigenvalue-minimisations  :   770
 total energy-change (2. order) : 0.1071734E+02  (-0.2877892E+01)
 number of electron     511.9999989 magnetization 
 augmentation part       12.3020809 magnetization 

 Broyden mixing:
  rms(total) = 0.61512E+00    rms(broyden)= 0.61498E+00
  rms(prec ) = 0.64762E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2877
  1.9784  2.5969

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1853.47165377
  Ewald energy   TEWEN  =    -22226.04334315
  -Hartree energ DENC   =     -1734.90706322
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1807.22752827
  PAW double counting   =     45731.92881562   -45819.30563084
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       410.98119892
  atomic energy  EATOM  =     18832.28465556
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1144.36218507 eV

  energy without entropy =    -1144.36218507  energy(sigma->0) =    -1144.36218507


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




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


    POTLOK:  cpu time      0.0367: real time      0.0370
    SETDIJ:  cpu time      0.0096: real time      0.0096
     EDDAV:  cpu time      1.8027: real time      1.8118
       DOS:  cpu time      0.0003: real time      0.0007
    CHARGE:  cpu time      0.0440: real time      0.0443
    MIXING:  cpu time      0.0021: real time      0.0021
    --------------------------------------------
      LOOP:  cpu time      1.8954: real time      1.9054

 eigenvalue-minimisations  :   792
 total energy-change (2. order) :-0.6742174E-01  (-0.9745787E-01)
 number of electron     511.9999989 magnetization 
 augmentation part       12.3232794 magnetization 

 Broyden mixing:
  rms(total) = 0.80147E-01    rms(broyden)= 0.80092E-01
  rms(prec ) = 0.98468E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9608
  1.3560  2.4806  2.0457

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1853.47165377
  Ewald energy   TEWEN  =    -22226.04334315
  -Hartree energ DENC   =     -1728.72913210
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1807.06893422
  PAW double counting   =     50684.85211782   -50770.23852426
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       402.90403131
  atomic energy  EATOM  =     18832.28465556
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1144.42960681 eV

  energy without entropy =    -1144.42960681  energy(sigma->0) =    -1144.42960681


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




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


    POTLOK:  cpu time      0.0368: real time      0.0373
    SETDIJ:  cpu time      0.0096: real time      0.0096
     EDDAV:  cpu time      1.8430: real time      1.8523
       DOS:  cpu time      0.0003: real time      0.0006
    CHARGE:  cpu time      0.0444: real time      0.0446
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.9362: real time      1.9467

 eigenvalue-minimisations  :   814
 total energy-change (2. order) :-0.4274998E-03  (-0.7738350E-02)
 number of electron     511.9999989 magnetization 
 augmentation part       12.3229866 magnetization 

 Broyden mixing:
  rms(total) = 0.21622E-01    rms(broyden)= 0.21614E-01
  rms(prec ) = 0.25706E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7870
  2.5543  2.0927  1.1146  1.3864

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1853.47165377
  Ewald energy   TEWEN  =    -22226.04334315
  -Hartree energ DENC   =     -1726.38504175
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1806.84966547
  PAW double counting   =     50823.30861584   -50908.49849586
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       400.58225580
  atomic energy  EATOM  =     18832.28465556
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1144.43003431 eV

  energy without entropy =    -1144.43003431  energy(sigma->0) =    -1144.43003431


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




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


    POTLOK:  cpu time      0.0368: real time      0.0371
    SETDIJ:  cpu time      0.0096: real time      0.0097
     EDDAV:  cpu time      1.8420: real time      1.8513
       DOS:  cpu time      0.0003: real time      0.0006
    CHARGE:  cpu time      0.0439: real time      0.0442
    MIXING:  cpu time      0.0022: real time      0.0022
    --------------------------------------------
      LOOP:  cpu time      1.9348: real time      1.9451

 eigenvalue-minimisations  :   814
 total energy-change (2. order) :-0.1561370E-02  (-0.7234694E-03)
 number of electron     511.9999989 magnetization 
 augmentation part       12.3215615 magnetization 

 Broyden mixing:
  rms(total) = 0.10920E-01    rms(broyden)= 0.10916E-01
  rms(prec ) = 0.13170E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6582
  2.4907  2.0929  1.0619  1.3227  1.3227

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1853.47165377
  Ewald energy   TEWEN  =    -22226.04334315
  -Hartree energ DENC   =     -1726.87866836
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1806.89957351
  PAW double counting   =     50928.10122669   -51013.25049597
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       400.98380226
  atomic energy  EATOM  =     18832.28465556
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1144.43159568 eV

  energy without entropy =    -1144.43159568  energy(sigma->0) =    -1144.43159568


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




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


    POTLOK:  cpu time      0.0367: real time      0.0370
    SETDIJ:  cpu time      0.0095: real time      0.0096
     EDDAV:  cpu time      1.8497: real time      1.8592
       DOS:  cpu time      0.0003: real time      0.0006
    CHARGE:  cpu time      0.0442: real time      0.0444
    MIXING:  cpu time      0.0022: real time      0.0023
    --------------------------------------------
      LOOP:  cpu time      1.9426: real time      1.9530

 eigenvalue-minimisations  :   814
 total energy-change (2. order) :-0.1813457E-03  (-0.7096626E-04)
 number of electron     511.9999989 magnetization 
 augmentation part       12.3210651 magnetization 

 Broyden mixing:
  rms(total) = 0.58470E-02    rms(broyden)= 0.58466E-02
  rms(prec ) = 0.70626E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7486
  2.5679  2.5679  2.0382  1.0103  1.1536  1.1536

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1853.47165377
  Ewald energy   TEWEN  =    -22226.04334315
  -Hartree energ DENC   =     -1727.05516080
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1806.91619913
  PAW double counting   =     50884.24584298   -50969.40091236
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       401.14928784
  atomic energy  EATOM  =     18832.28465556
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1144.43177703 eV

  energy without entropy =    -1144.43177703  energy(sigma->0) =    -1144.43177703


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




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


    POTLOK:  cpu time      0.0367: real time      0.0371
    SETDIJ:  cpu time      0.0096: real time      0.0096
     EDDAV:  cpu time      1.4769: real time      1.4858
       DOS:  cpu time      0.0003: real time      0.0006
    CHARGE:  cpu time      0.0443: real time      0.0446
    MIXING:  cpu time      0.0024: real time      0.0024
    --------------------------------------------
      LOOP:  cpu time      1.5702: real time      1.5800

 eigenvalue-minimisations  :   594
 total energy-change (2. order) :-0.2246574E-03  (-0.2531091E-04)
 number of electron     511.9999989 magnetization 
 augmentation part       12.3210493 magnetization 

 Broyden mixing:
  rms(total) = 0.11756E-02    rms(broyden)= 0.11754E-02
  rms(prec ) = 0.14569E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6914
  2.7324  2.4572  2.0195  1.3932  1.0018  1.1177  1.1177

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1853.47165377
  Ewald energy   TEWEN  =    -22226.04334315
  -Hartree energ DENC   =     -1727.43942355
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1806.95107821
  PAW double counting   =     50866.96626823   -50952.11703709
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       401.49414631
  atomic energy  EATOM  =     18832.28465556
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1144.43200168 eV

  energy without entropy =    -1144.43200168  energy(sigma->0) =    -1144.43200168


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




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


    POTLOK:  cpu time      0.0369: real time      0.0372
    SETDIJ:  cpu time      0.0096: real time      0.0096
     EDDAV:  cpu time      1.2444: real time      1.2531
       DOS:  cpu time      0.0002: real time      0.0003
    --------------------------------------------
      LOOP:  cpu time      1.2913: real time      1.3005

 eigenvalue-minimisations  :   462
 total energy-change (2. order) :-0.5465383E-05  (-0.1762799E-05)
 number of electron     511.9999989 magnetization 
 augmentation part       12.3210493 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1853.47165377
  Ewald energy   TEWEN  =    -22226.04334315
  -Hartree energ DENC   =     -1727.48972643
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1806.95658918
  PAW double counting   =     50873.19871693   -50958.34643829
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       401.53588526
  atomic energy  EATOM  =     18832.28465556
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1144.43200715 eV

  energy without entropy =    -1144.43200715  energy(sigma->0) =    -1144.43200715


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991
  (the norm of the test charge is              1.0000)
       1 -45.3546       2 -45.3782       3 -45.4203       4 -45.3474       5 -45.5037
       6 -45.3620       7 -45.4335       8 -45.4098       9 -45.3022      10 -45.2863
      11 -45.2765      12 -45.4169      13 -45.3119      14 -45.3270      15 -45.3608
      16 -45.3291      17 -45.4766      18 -45.3130      19 -45.4605      20 -45.4859
      21 -45.4201      22 -45.3815      23 -45.3885      24 -45.5199      25 -45.4153
      26 -45.2897      27 -45.3679      28 -45.4154      29 -45.4296      30 -45.3809
      31 -45.3941      32 -45.4085      33 -45.3971      34 -45.3484      35 -45.2959
      36 -45.3942      37 -45.4241      38 -45.3687      39 -45.3957      40 -45.4064
      41 -45.2571      42 -45.2600      43 -45.2515      44 -45.2763      45 -45.4502
      46 -45.2764      47 -45.3037      48 -45.3867      49 -45.4372      50 -45.3610
      51 -45.3887      52 -45.4323      53 -45.3601      54 -45.4783      55 -45.3972
      56 -45.3966      57 -45.4648      58 -45.2777      59 -45.4044      60 -45.4051
      61 -45.3430      62 -45.3410      63 -45.3622      64 -45.4809      65 -45.3710
      66 -45.4386      67 -45.4895      68 -45.5304      69 -45.2951      70 -45.3671
      71 -45.4951      72 -45.3353      73 -45.3666      74 -45.4070      75 -45.3837
      76 -45.4105      77 -45.4092      78 -45.4290      79 -45.4329      80 -45.4237
      81 -45.3908      82 -45.3385      83 -45.4207      84 -45.4205      85 -45.2703
      86 -45.2643      87 -45.3296      88 -45.3510      89 -45.3331      90 -45.3305
      91 -45.3225      92 -45.3813      93 -45.3439      94 -45.3436      95 -45.3568
      96 -45.3621      97 -45.3388      98 -45.4651      99 -45.3912     100 -45.4256
     101 -45.3548     102 -45.3680     103 -45.4432     104 -45.3184     105 -45.3050
     106 -45.3552     107 -45.4420     108 -45.4262     109 -45.4348     110 -45.3769
     111 -45.4505     112 -45.4436     113 -45.4490     114 -45.4407     115 -45.3684
     116 -45.3530     117 -45.2221     118 -45.2607     119 -45.3661     120 -45.4139
     121 -45.2263     122 -45.3060     123 -45.3949     124 -45.3677     125 -45.3378
     126 -45.4045     127 -45.4036     128 -45.4549



 E-fermi :  11.9015     XC(G=0): -13.2374     alpha+bet :-17.6666

 val. band max:       10.0576755726   @ k =   0.0000   0.0000   0.0000
 cond. band min:      13.7454233407   @ k =   0.0000   0.0000   0.0000
 fundamental gap:      3.6877477681
 Fermi energy:        11.9015494567

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.7893      2.00000
      2     -10.2814      2.00000
      3     -10.2482      2.00000
      4     -10.1294      2.00000
      5     -10.1100      2.00000
      6     -10.0556      2.00000
      7     -10.0048      2.00000
      8      -9.9521      2.00000
      9      -9.9130      2.00000
     10      -9.6587      2.00000
     11      -9.5838      2.00000
     12      -9.4881      2.00000
     13      -9.4386      2.00000
     14      -9.3884      2.00000
     15      -9.3416      2.00000
     16      -7.5887      2.00000
     17      -7.5199      2.00000
     18      -7.4716      2.00000
     19      -7.4207      2.00000
     20      -7.4132      2.00000
     21      -7.3548      2.00000
     22      -7.3014      2.00000
     23      -7.2561      2.00000
     24      -7.1954      2.00000
     25      -7.1779      2.00000
     26      -7.1578      2.00000
     27      -7.1076      2.00000
     28      -6.2017      2.00000
     29      -6.1877      2.00000
     30      -6.1516      2.00000
     31      -6.1129      2.00000
     32      -6.0845      2.00000
     33      -6.0070      2.00000
     34      -5.9646      2.00000
     35      -5.9485      2.00000
     36      -5.8952      2.00000
     37      -5.8752      2.00000
     38      -5.8145      2.00000
     39      -5.8007      2.00000
     40      -5.7966      2.00000
     41      -5.7798      2.00000
     42      -5.7568      2.00000
     43      -5.7456      2.00000
     44      -5.6944      2.00000
     45      -5.6714      2.00000
     46      -5.6562      2.00000
     47      -5.6212      2.00000
     48      -5.6105      2.00000
     49      -5.6038      2.00000
     50      -5.5276      2.00000
     51      -5.5257      2.00000
     52      -5.4898      2.00000
     53      -5.4303      2.00000
     54      -5.4110      2.00000
     55      -5.3637      2.00000
     56      -3.7451      2.00000
     57      -3.6902      2.00000
     58      -3.6423      2.00000
     59      -3.5865      2.00000
     60      -3.2075      2.00000
     61      -3.1415      2.00000
     62      -3.0438      2.00000
     63      -3.0412      2.00000
     64      -3.0050      2.00000
     65      -2.9453      2.00000
     66      -2.5279      2.00000
     67      -2.4570      2.00000
     68      -2.4010      2.00000
     69      -2.3520      2.00000
     70      -2.3279      2.00000
     71      -2.2565      2.00000
     72      -2.2426      2.00000
     73      -2.2043      2.00000
     74      -2.1707      2.00000
     75      -2.1368      2.00000
     76      -2.0943      2.00000
     77      -2.0081      2.00000
     78      -1.3824      2.00000
     79      -1.3352      2.00000
     80      -1.2963      2.00000
     81      -1.2834      2.00000
     82      -1.2360      2.00000
     83      -1.2274      2.00000
     84      -1.1687      2.00000
     85      -1.1538      2.00000
     86      -1.1265      2.00000
     87      -1.1205      2.00000
     88      -1.0813      2.00000
     89      -1.0581      2.00000
     90      -1.0270      2.00000
     91      -1.0033      2.00000
     92      -0.9952      2.00000
     93      -0.9709      2.00000
     94      -0.9542      2.00000
     95      -0.9346      2.00000
     96      -0.8721      2.00000
     97      -0.8539      2.00000
     98      -0.8442      2.00000
     99      -0.8296      2.00000
    100      -0.7990      2.00000
    101      -0.7361      2.00000
    102       0.7160      2.00000
    103       0.8092      2.00000
    104       0.8719      2.00000
    105       0.8983      2.00000
    106       0.9198      2.00000
    107       0.9395      2.00000
    108       0.9980      2.00000
    109       1.0214      2.00000
    110       1.0501      2.00000
    111       1.0852      2.00000
    112       1.1632      2.00000
    113       1.1806      2.00000
    114       1.2502      2.00000
    115       1.2936      2.00000
    116       1.3108      2.00000
    117       1.3240      2.00000
    118       1.3874      2.00000
    119       1.4223      2.00000
    120       1.4395      2.00000
    121       1.4487      2.00000
    122       1.4770      2.00000
    123       1.4941      2.00000
    124       1.5307      2.00000
    125       1.5431      2.00000
    126       1.9312      2.00000
    127       1.9618      2.00000
    128       1.9858      2.00000
    129       2.0236      2.00000
    130       2.0483      2.00000
    131       2.0933      2.00000
    132       2.0980      2.00000
    133       2.1473      2.00000
    134       2.1621      2.00000
    135       2.2011      2.00000
    136       2.2443      2.00000
    137       2.2678      2.00000
    138       2.5909      2.00000
    139       2.6924      2.00000
    140       2.7085      2.00000
    141       2.7344      2.00000
    142       2.7554      2.00000
    143       2.7949      2.00000
    144       2.8113      2.00000
    145       2.8211      2.00000
    146       2.8478      2.00000
    147       2.8607      2.00000
    148       2.8846      2.00000
    149       2.9034      2.00000
    150       2.9189      2.00000
    151       2.9587      2.00000
    152       2.9727      2.00000
    153       2.9830      2.00000
    154       3.0317      2.00000
    155       3.0519      2.00000
    156       3.0569      2.00000
    157       3.1064      2.00000
    158       3.1141      2.00000
    159       3.1358      2.00000
    160       3.1628      2.00000
    161       3.1716      2.00000
    162       3.2353      2.00000
    163       3.2490      2.00000
    164       3.2575      2.00000
    165       3.2821      2.00000
    166       3.3127      2.00000
    167       3.3539      2.00000
    168       3.3752      2.00000
    169       3.3932      2.00000
    170       3.4682      2.00000
    171       3.5230      2.00000
    172       3.5465      2.00000
    173       3.5921      2.00000
    174       3.6041      2.00000
    175       3.6260      2.00000
    176       4.5427      2.00000
    177       4.5933      2.00000
    178       4.6019      2.00000
    179       4.6429      2.00000
    180       4.6739      2.00000
    181       4.7108      2.00000
    182       4.7366      2.00000
    183       4.7389      2.00000
    184       4.7643      2.00000
    185       4.7814      2.00000
    186       4.8085      2.00000
    187       4.8250      2.00000
    188       4.8441      2.00000
    189       4.8725      2.00000
    190       4.8847      2.00000
    191       4.9156      2.00000
    192       4.9504      2.00000
    193       4.9537      2.00000
    194       4.9759      2.00000
    195       4.9907      2.00000
    196       5.0415      2.00000
    197       5.0533      2.00000
    198       5.0985      2.00000
    199       5.1209      2.00000
    200       5.1458      2.00000
    201       5.2157      2.00000
    202       5.2769      2.00000
    203       5.3271      2.00000
    204       5.4076      2.00000
    205       5.4401      2.00000
    206       5.5082      2.00000
    207       5.5640      2.00000
    208       5.6142      2.00000
    209       5.6500      2.00000
    210       5.6802      2.00000
    211       5.6955      2.00000
    212       5.7222      2.00000
    213       5.7237      2.00000
    214       5.7683      2.00000
    215       5.8460      2.00000
    216       5.8799      2.00000
    217       5.9359      2.00000
    218       6.4841      2.00000
    219       6.5476      2.00000
    220       6.6076      2.00000
    221       6.6294      2.00000
    222       6.6640      2.00000
    223       6.7366      2.00000
    224       6.7602      2.00000
    225       6.7783      2.00000
    226       6.8032      2.00000
    227       6.8548      2.00000
    228       6.8609      2.00000
    229       6.9268      2.00000
    230       6.9547      2.00000
    231       6.9933      2.00000
    232       7.0195      2.00000
    233       7.0720      2.00000
    234       7.1527      2.00000
    235       7.2012      2.00000
    236       7.2220      2.00000
    237       7.2848      2.00000
    238       7.7410      2.00000
    239       7.8492      2.00000
    240       7.8547      2.00000
    241       7.9440      2.00000
    242       8.0177      2.00000
    243       8.0199      2.00000
    244       8.0516      2.00000
    245       8.0675      2.00000
    246       8.1307      2.00000
    247       8.1424      2.00000
    248       8.2175      2.00000
    249       8.3033      2.00000
    250       8.3282      2.00000
    251       8.3903      2.00000
    252       8.4121      2.00000
    253       8.4953      2.00000
    254       9.8013      2.00000
    255       9.8328      2.00000
    256      10.0577      2.00000
    257      13.7454      0.00000
    258      13.8134      0.00000
    259      13.9254      0.00000
    260      13.9699      0.00000
    261      14.0141      0.00000
    262      14.1421      0.00000
    263      14.1771      0.00000
    264      14.2613      0.00000
    265      14.3211      0.00000
    266      14.3722      0.00000
    267      14.4007      0.00000
    268      14.5390      0.00000
    269      14.9597      0.00000
    270      15.0689      0.00000
    271      15.1484      0.00000
    272      15.2009      0.00000
    273      15.2573      0.00000
    274      15.3054      0.00000
    275      15.3877      0.00000
    276      15.4400      0.00000
    277      15.4534      0.00000
    278      15.5173      0.00000
    279      15.5256      0.00000
    280      15.5791      0.00000
    281      15.5822      0.00000
    282      15.6304      0.00000
    283      15.6630      0.00000
    284      15.6804      0.00000
    285      15.7006      0.00000
    286      15.7719      0.00000
    287      15.7884      0.00000
    288      15.8095      0.00000
    289      15.8742      0.00000
    290      15.8846      0.00000
    291      15.9000      0.00000
    292      15.9815      0.00000
    293      16.0710      0.00000
    294      16.0847      0.00000
    295      16.1429      0.00000
    296      16.7660      0.00000
    297      16.9006      0.00000
    298      16.9860      0.00000
    299      17.0039      0.00000
    300      17.0413      0.00000
    301      17.0790      0.00000
    302      17.1252      0.00000
    303      17.1598      0.00000
    304      17.2036      0.00000
    305      17.2203      0.00000
    306      17.2750      0.00000
    307      17.3003      0.00000
    308      17.3052      0.00000
    309      17.3624      0.00000
    310      17.4072      0.00000
    311      17.4143      0.00000
    312      17.4444      0.00000
    313      17.4939      0.00000
    314      17.5296      0.00000
    315      17.5536      0.00000
    316      17.5647      0.00000
    317      17.6102      0.00000
    318      17.6477      0.00000
    319      17.6724      0.00000
    320      17.7253      0.00000
    321      17.7531      0.00000
    322      17.7913      0.00000
    323      17.8281      0.00000
    324      17.8570      0.00000
    325      17.8926      0.00000
    326      17.9424      0.00000
    327      18.0000      0.00000
    328      18.0212      0.00000
    329      18.0752      0.00000
    330      18.1376      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
  9.428  12.520  -0.000  -0.000   0.000  -0.000   0.001  -0.001
 12.520  16.624  -0.000  -0.000   0.000  -0.001   0.001  -0.001
 -0.000  -0.000  -3.661   0.000  -0.000   7.173   0.000   0.001
 -0.000  -0.000   0.000  -3.661   0.000   0.000   7.173  -0.000
  0.000   0.000  -0.000   0.000  -3.661   0.001  -0.000   7.172
 -0.000  -0.001   7.173   0.000   0.001 -16.148  -0.000  -0.002
  0.001   0.001   0.000   7.173  -0.000  -0.000 -16.147   0.000
 -0.001  -0.001   0.001  -0.000   7.172  -0.002   0.000 -16.146
 total augmentation occupancy for first ion, spin component:           1
  7.431  -3.279   0.039   0.074   0.039   0.004   0.011   0.006
 -3.279   1.525  -0.014  -0.036  -0.020  -0.002  -0.006  -0.003
  0.039  -0.014   1.569  -0.019  -0.036   0.134  -0.002  -0.002
  0.074  -0.036  -0.019   1.568  -0.032  -0.002   0.133  -0.005
  0.039  -0.020  -0.036  -0.032   1.567  -0.002  -0.005   0.132
  0.004  -0.002   0.134  -0.002  -0.002   0.013  -0.000  -0.000
  0.011  -0.006  -0.002   0.133  -0.005  -0.000   0.013  -0.001
  0.006  -0.003  -0.002  -0.005   0.132  -0.000  -0.001   0.013


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


    CHARGE:  cpu time      0.0439: real time      0.0443
    FORLOC:  cpu time      0.0299: real time      0.0300
    FORNL :  cpu time      0.4914: real time      0.4939
    STRESS:  cpu time      1.4013: real time      1.4083
    FORCOR:  cpu time      0.0627: real time      0.0629
    FORHAR:  cpu time      0.0379: real time      0.0381
    MIXING:  cpu time      0.0025: real time      0.0025
    OFIELD:  cpu time      0.0001: real time      0.0001

  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   -7414.29751 -7399.18454 -7412.78824   -58.63806   -81.13254   -56.80576
  Hartree   576.06765   579.23432   572.20151    -7.25055   -14.00985    -7.53588
  E(xc)   -1950.30029 -1950.27025 -1950.28863    -0.17491    -0.23368    -0.15908
  Local    -738.84876  -754.94280  -735.00397    55.44075    83.02121    54.19825
  n-local  -482.93672  -482.95364  -482.86351    -0.75182    -0.81447    -0.55281
  augment   -47.22768   -47.24218   -47.23731     0.06198     0.05931     0.06298
  Kinetic  8215.93968  8215.26442  8214.54729     9.12775    12.46220     7.92257
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      11.86803    13.37697    12.03880    -2.18486    -0.64782    -2.86973
  in kB      26.18576    29.51510    26.56255    -4.82069    -1.42935    -6.33180
  external pressure =       27.42 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
 -----------------------------------------------------------------------------------------------
   0.811E+01 -.245E+01 0.120E+02   -.842E+01 0.206E+01 -.119E+02   -.279E+00 -.945E+00 -.590E+00   -.490E-04 0.169E-03 0.115E-03
   0.667E+01 -.998E+01 0.450E+01   -.672E+01 0.101E+02 -.459E+01   -.820E+00 0.388E+00 -.429E+00   0.714E-03 -.355E-03 -.858E-04
   0.159E+01 -.422E+01 -.871E+01   -.179E+01 0.507E+01 0.916E+01   -.222E+00 0.168E+01 -.171E+00   0.523E-04 -.221E-03 -.213E-03
   -.366E+01 0.603E+01 0.464E+01   0.400E+01 -.706E+01 -.505E+01   -.737E+00 -.810E+00 0.260E+00   -.546E-04 0.221E-03 0.460E-03
   0.670E+00 -.757E+01 0.105E+02   -.107E+01 0.761E+01 -.112E+02   -.824E+00 -.139E+01 0.414E-01   0.688E-03 0.368E-04 0.534E-03
   0.166E+01 -.873E+01 -.123E+02   -.112E+01 0.823E+01 0.134E+02   0.962E+00 -.146E+01 0.433E+00   0.645E-03 -.229E-03 -.653E-03
   -.894E+01 -.127E+02 0.194E+01   0.964E+01 0.134E+02 -.231E+01   -.509E+00 0.144E+00 -.125E+00   -.207E-03 -.271E-03 0.484E-04
   -.106E+02 0.951E+01 0.149E+02   0.116E+02 -.107E+02 -.159E+02   0.209E+01 -.858E+00 -.119E+01   -.281E-03 0.105E-03 0.571E-03
   -.300E+01 0.233E+01 0.157E+02   0.227E+01 -.162E+01 -.178E+02   -.222E+00 0.204E+01 0.626E+00   0.413E-05 0.252E-04 0.935E-04
   0.219E+01 0.309E+01 -.192E+01   -.271E+01 -.394E+01 0.163E+01   -.541E+00 -.989E+00 -.206E+00   0.420E-03 -.270E-03 -.755E-03
   0.663E+00 -.175E+02 0.210E+02   -.129E+01 0.186E+02 -.233E+02   0.101E+01 0.134E+00 -.121E+01   -.245E-03 -.629E-04 0.729E-03
   0.251E+01 -.614E+00 -.590E+01   -.401E+01 0.599E+00 0.705E+01   -.835E+00 -.449E+00 0.147E+01   -.110E-03 0.320E-03 0.173E-03
   -.686E+01 0.333E+01 -.174E+02   0.697E+01 -.290E+01 0.193E+02   -.308E+00 0.118E+01 0.757E+00   -.635E-03 0.257E-03 -.679E-03
   -.716E+01 -.723E+01 -.104E+02   0.711E+01 0.767E+01 0.108E+02   -.872E+00 0.646E+00 -.187E-02   0.405E-03 -.277E-03 -.568E-03
   -.776E+01 0.107E+02 0.680E+01   0.791E+01 -.113E+02 -.785E+01   0.173E+01 -.216E+00 0.700E+00   -.547E-03 0.500E-03 0.351E-03
   0.184E+02 0.742E+01 0.239E+01   -.211E+02 -.725E+01 -.298E+01   -.229E+01 -.262E+00 -.743E+00   -.227E-03 0.495E-03 -.170E-03
   0.947E+01 0.636E+01 0.182E+02   -.972E+01 -.734E+01 -.201E+02   -.165E+01 -.151E+01 -.853E+00   0.637E-04 0.201E-03 0.104E-03
   0.785E+01 0.106E+02 -.120E+02   -.762E+01 -.127E+02 0.130E+02   0.804E+00 -.250E+00 0.109E+00   0.108E-03 0.236E-03 -.314E-03
   -.359E+01 0.647E+01 -.102E+02   0.392E+01 -.703E+01 0.108E+02   0.129E+01 -.274E+00 0.424E+00   0.145E-03 -.207E-04 -.129E-03
   -.455E+01 -.708E+01 -.116E+01   0.491E+01 0.856E+01 0.166E+01   -.105E-01 0.106E+01 0.141E+01   -.386E-03 -.661E-04 -.212E-04
   -.630E+01 0.389E+01 -.689E+01   0.691E+01 -.428E+01 0.714E+01   0.101E+01 0.286E+00 0.582E+00   -.586E-04 -.217E-03 0.349E-03
   0.591E+01 -.896E+01 -.942E+01   -.640E+01 0.954E+01 0.974E+01   -.534E+00 -.110E+00 0.418E+00   0.271E-03 -.760E-03 -.247E-03
   0.424E+01 0.320E+00 -.145E+02   -.472E+01 -.207E+00 0.153E+02   0.481E-01 -.353E+00 -.742E+00   0.250E-03 -.236E-03 -.300E-03
   -.131E+02 0.706E+01 0.111E+02   0.143E+02 -.721E+01 -.112E+02   0.223E+00 0.114E+01 0.454E+00   0.186E-03 0.330E-03 0.104E-02
   0.442E+01 -.384E+01 -.119E+01   -.522E+01 0.466E+01 0.114E+01   -.200E+01 -.490E+00 -.825E+00   0.147E-03 -.352E-03 -.306E-03
   -.110E+02 -.322E+01 0.556E+00   0.127E+02 0.261E+01 -.280E+01   0.407E+00 -.360E+00 -.819E+00   0.245E-03 -.122E-03 -.523E-03
   -.803E+00 0.869E+01 0.120E+02   0.128E+01 -.948E+01 -.131E+02   0.900E+00 -.276E+00 -.679E+00   0.328E-03 0.409E-03 0.469E-03
   -.977E+01 0.232E+01 -.707E+01   0.105E+02 -.153E+01 0.864E+01   0.124E+01 0.366E+00 0.557E+00   -.407E-03 0.134E-03 0.867E-04
   -.105E+02 0.903E+01 0.651E+01   0.120E+02 -.102E+02 -.791E+01   -.263E+00 -.310E+00 -.212E+01   -.164E-03 0.366E-03 0.180E-03
   0.150E+02 0.174E+02 0.296E+01   -.153E+02 -.198E+02 -.362E+01   0.110E+01 -.177E+01 -.328E+00   0.343E-03 0.185E-03 -.932E-04
   0.668E+01 0.109E+01 0.784E+00   -.740E+01 -.917E+00 -.331E+00   -.111E+01 0.122E+01 -.581E-01   -.408E-05 -.991E-04 -.344E-03
   -.867E+01 -.182E+02 -.555E+01   0.104E+02 0.200E+02 0.671E+01   0.282E+01 0.103E+01 0.109E+01   -.115E-02 0.194E-03 -.430E-03
   0.104E+02 -.688E+01 0.191E+01   -.126E+02 0.644E+01 -.182E+01   0.641E-01 -.883E+00 -.165E+01   -.374E-04 0.165E-03 -.572E-05
   0.500E+01 -.117E+02 -.565E+01   -.622E+01 0.119E+02 0.630E+01   -.759E-01 0.123E+00 0.301E+00   0.208E-03 -.426E-03 -.426E-03
   -.146E+01 -.503E+01 -.349E+01   0.865E+00 0.531E+01 0.396E+01   -.225E+00 -.291E+00 -.147E+00   -.292E-03 -.262E-03 -.362E-03
   0.723E+01 0.123E+02 0.165E+02   -.820E+01 -.132E+02 -.171E+02   -.682E+00 0.465E+00 -.173E+01   -.442E-03 0.677E-03 0.708E-03
   0.111E+02 0.782E+01 -.134E+02   -.130E+02 -.891E+01 0.141E+02   -.830E+00 0.960E+00 0.305E+00   0.263E-03 -.456E-03 0.150E-03
   0.411E+01 -.379E+01 -.348E+01   -.362E+01 0.393E+01 0.311E+01   0.140E+01 0.126E+00 -.505E+00   0.290E-03 -.727E-03 -.360E-03
   -.711E+01 0.146E+02 0.792E+01   0.747E+01 -.166E+02 -.849E+01   -.286E+00 -.184E+01 0.875E-01   0.206E-03 0.485E-03 0.312E-03
   -.931E+01 0.539E+01 0.722E+01   0.905E+01 -.579E+01 -.786E+01   -.104E+01 -.896E+00 0.284E+00   -.301E-03 0.161E-03 0.625E-03
   0.484E+01 0.203E+01 -.400E+01   -.458E+01 -.175E+01 0.328E+01   0.184E+00 0.570E+00 -.737E+00   0.215E-03 0.147E-03 -.208E-03
   0.108E+02 -.363E+01 -.191E+02   -.109E+02 0.360E+01 0.204E+02   -.588E+00 0.250E+00 -.293E+00   0.442E-03 -.205E-03 -.374E-03
   -.232E+01 -.104E+02 0.354E+01   0.147E+01 0.113E+02 -.464E+01   -.710E+00 -.444E-01 -.140E+01   0.225E-03 -.436E-03 0.235E-03
   -.110E+02 0.157E+02 0.207E+02   0.122E+02 -.170E+02 -.227E+02   -.350E+00 -.648E+00 -.105E+01   -.614E-03 0.472E-03 0.809E-03
   -.207E+01 0.105E+02 0.206E+01   0.253E+01 -.115E+02 -.182E+01   0.460E+00 -.124E+01 0.209E+01   0.336E-03 -.102E-03 -.300E-03
   -.257E+01 -.229E+02 0.108E+01   0.311E+01 0.248E+02 -.914E+00   -.509E-02 -.251E+00 0.206E+00   0.158E-03 -.235E-03 -.470E-04
   -.501E+01 -.623E+01 0.160E+02   0.483E+01 0.628E+01 -.173E+02   -.222E+01 -.904E+00 0.434E+00   -.298E-03 0.355E-03 -.368E-03
   0.111E+01 -.245E+01 0.134E+01   -.222E+01 0.308E+01 -.130E+01   -.322E+00 0.847E+00 0.187E+01   -.481E-03 0.555E-03 -.135E-03
   0.367E+01 -.102E+02 0.239E+01   -.468E+01 0.943E+01 -.157E+01   0.307E+00 -.173E+01 0.131E+01   -.225E-03 0.475E-05 0.105E-03
   0.604E+01 0.381E+01 0.487E+01   -.597E+01 -.441E+01 -.507E+01   -.585E+00 0.389E+00 -.137E+01   0.392E-03 -.706E-03 -.138E-03
   0.115E+02 -.117E+02 0.110E+01   -.126E+02 0.126E+02 -.172E+01   -.881E+00 -.409E+00 0.522E+00   0.592E-03 -.574E-04 0.216E-03
   -.668E+01 -.516E+01 0.286E+01   0.681E+01 0.494E+01 -.224E+01   0.785E+00 -.108E+01 0.618E+00   -.399E-03 0.474E-03 0.210E-03
   0.819E+01 0.437E+01 0.319E+01   -.833E+01 -.476E+01 -.296E+01   0.150E+01 0.125E+01 0.933E+00   -.912E-04 -.245E-03 0.323E-03
   0.205E+02 0.657E+01 -.140E+02   -.222E+02 -.826E+01 0.154E+02   -.119E+01 -.177E+01 0.119E+00   0.607E-03 0.517E-04 -.317E-03
   0.787E+01 0.263E+01 -.116E+02   -.915E+01 -.291E+01 0.118E+02   -.588E+00 0.446E+00 -.417E+00   0.115E-04 0.109E-03 -.132E-03
   -.594E+01 0.721E+01 0.101E+02   0.615E+01 -.767E+01 -.114E+02   0.619E+00 -.151E+01 -.495E+00   -.224E-03 0.153E-03 0.310E-03
   -.834E+01 0.749E+01 0.681E+01   0.975E+01 -.828E+01 -.852E+01   0.156E+01 0.188E+00 -.233E+01   -.147E-03 -.725E-05 0.189E-04
   -.574E+01 -.813E+01 -.579E+01   0.734E+01 0.871E+01 0.510E+01   0.839E+00 0.669E+00 0.291E+00   0.119E-03 -.695E-03 0.149E-03
   0.273E+02 -.307E+01 -.113E+01   -.297E+02 0.441E+01 -.675E+00   -.107E+01 0.258E+01 -.139E+01   0.149E-03 -.622E-03 -.313E-04
   0.155E+01 0.499E+00 0.331E+00   -.163E+01 0.105E+01 0.969E-02   0.652E+00 0.162E+01 0.485E+00   -.215E-03 0.409E-03 0.425E-03
   -.151E+02 0.458E+01 -.107E+02   0.156E+02 -.481E+01 0.123E+02   -.630E+00 0.334E+00 0.127E+01   -.239E-03 0.101E-03 -.363E-03
   -.117E+02 0.417E+01 0.146E+00   0.131E+02 -.383E+01 -.645E+00   0.360E+00 0.124E+01 -.684E+00   -.367E-03 -.335E-03 -.508E-03
   0.113E+02 0.108E+02 -.184E+02   -.131E+02 -.115E+02 0.196E+02   -.200E+01 -.176E+01 -.126E+01   -.711E-04 0.606E-03 -.225E-03
   -.872E+01 0.107E+02 -.173E+01   0.838E+01 -.110E+02 0.171E+01   -.220E+01 -.326E+00 -.336E+00   -.324E-03 0.873E-03 0.709E-04
   0.193E+00 -.528E+01 -.322E+01   -.952E+00 0.630E+01 0.225E+01   -.992E+00 0.719E+00 -.103E+01   0.204E-03 -.707E-03 -.501E-05
   0.993E+00 0.409E+01 -.769E+01   -.929E+00 -.456E+01 0.795E+01   -.123E+00 -.123E+01 0.699E+00   0.346E-03 -.181E-03 -.606E-03
   -.271E+01 0.135E+02 0.146E+02   0.277E+01 -.148E+02 -.154E+02   0.153E+01 -.502E+00 -.101E+01   -.101E-03 0.462E-03 0.813E-03
   -.672E+00 0.102E+02 -.146E+01   0.121E+01 -.105E+02 0.219E+01   -.208E+00 0.633E+00 0.185E+01   0.913E-04 -.272E-03 0.623E-03
   -.556E+01 0.914E+00 0.326E+01   0.674E+01 -.107E+01 -.349E+01   0.102E+01 -.696E+00 0.158E+00   0.306E-04 -.118E-03 -.347E-04
   0.142E+02 -.669E+01 -.135E+02   -.164E+02 0.772E+01 0.161E+02   -.168E+01 0.121E+01 0.180E+01   0.990E-03 -.555E-03 -.713E-03
   -.170E+01 -.260E+01 0.107E+02   0.118E+01 0.310E+01 -.118E+02   -.471E+00 0.161E+00 -.835E+00   -.434E-03 0.386E-03 0.698E-03
   -.555E+01 -.493E+01 -.782E+01   0.560E+01 0.451E+01 0.806E+01   -.245E+00 -.174E+01 -.817E+00   -.435E-04 0.161E-03 -.271E-04
   0.224E+01 -.153E+02 -.201E+02   -.293E+01 0.172E+02 0.226E+02   -.902E-01 0.118E+01 0.244E+01   0.111E-03 -.286E-03 -.567E-03
   0.467E+01 0.392E+01 0.765E+01   -.551E+01 -.360E+01 -.754E+01   0.197E+00 -.184E+00 -.591E+00   0.592E-03 0.434E-03 0.629E-04
   0.837E+01 -.264E+01 0.255E+02   -.928E+01 0.202E+01 -.282E+02   -.393E+00 0.524E-01 0.210E+00   -.347E-03 0.270E-03 0.185E-03
   -.122E+02 -.345E+01 -.690E+01   0.130E+02 0.337E+01 0.729E+01   -.238E+00 -.244E+00 -.128E+01   -.679E-03 0.341E-03 -.332E-03
   0.300E+02 -.626E+01 0.312E+01   -.324E+02 0.787E+01 -.228E+01   -.113E+01 0.157E+01 0.122E+01   0.403E-03 0.997E-06 -.623E-04
   0.802E+01 0.940E+01 -.130E+02   -.907E+01 -.103E+02 0.138E+02   -.911E+00 0.513E+00 -.294E+00   0.152E-03 -.462E-03 -.120E-02
   0.322E+01 -.341E+01 -.434E+01   -.478E+01 0.344E+01 0.402E+01   -.538E+00 -.659E+00 0.653E+00   -.740E-04 0.175E-03 0.559E-04
   -.460E+01 0.321E+01 0.301E+01   0.548E+01 -.346E+01 -.295E+01   -.856E+00 -.263E+00 -.670E+00   -.398E-03 0.841E-03 0.431E-03
   -.914E+01 -.479E+01 -.258E+01   0.970E+01 0.496E+01 0.229E+01   0.320E-01 0.520E+00 0.624E+00   0.200E-03 -.847E-04 -.181E-03
   -.262E+01 -.304E+01 -.644E+01   0.272E+01 0.380E+01 0.700E+01   0.219E+00 -.894E-02 -.472E+00   0.190E-03 -.551E-03 -.269E-03
   0.251E+01 0.892E+01 -.436E+01   -.274E+01 -.832E+01 0.544E+01   -.600E+00 0.127E+01 -.134E+00   -.106E-03 -.143E-03 0.818E-03
   -.807E+01 0.715E+01 -.953E+01   0.888E+01 -.766E+01 0.109E+02   0.112E+01 0.564E+00 0.150E+01   -.204E-03 0.182E-03 0.843E-04
   0.911E+01 -.438E+01 -.103E+02   -.989E+01 0.431E+01 0.113E+02   -.753E+00 -.458E+00 0.102E+01   0.434E-03 -.536E-03 -.623E-04
   -.369E+01 0.485E+01 0.105E+02   0.459E+01 -.481E+01 -.107E+02   0.825E+00 -.203E+00 -.301E+00   0.289E-03 -.608E-03 0.440E-03
   -.160E+02 -.466E+00 -.152E+01   0.176E+02 0.627E+00 0.198E+01   0.138E+01 -.469E+00 -.213E+00   -.798E-03 -.152E-04 0.639E-03
   0.871E+01 -.139E+01 -.754E+01   -.910E+01 0.176E+01 0.885E+01   -.117E+01 -.266E+00 0.112E+01   0.626E-04 0.387E-04 0.131E-03
   0.135E+02 -.504E+00 0.883E+01   -.146E+02 0.114E+01 -.997E+01   -.181E+01 0.112E+01 -.152E+01   0.254E-03 0.698E-04 0.555E-04
   -.833E+01 -.973E+01 0.546E+01   0.102E+02 0.996E+01 -.549E+01   0.118E+01 -.375E+00 -.748E+00   -.332E-03 -.577E-03 -.291E-03
   0.543E+01 0.423E+01 0.143E+01   -.620E+01 -.452E+01 -.166E+01   0.453E-01 0.165E+01 0.335E+00   -.361E-03 0.915E-04 -.175E-03
   -.554E+01 0.128E+02 -.752E+01   0.592E+01 -.136E+02 0.739E+01   0.270E+00 0.107E+01 0.148E+00   -.392E-03 0.823E-03 0.109E-03
   -.402E+01 -.159E+02 0.131E+01   0.481E+01 0.173E+02 -.163E+01   0.199E+01 0.610E+00 -.920E+00   -.128E-03 -.462E-03 -.350E-03
   -.147E+02 -.218E+00 0.164E+01   0.165E+02 0.255E+00 -.225E+01   0.149E+01 0.730E-01 -.101E+01   0.103E-03 -.273E-03 -.678E-04
   -.116E+02 -.142E+01 -.109E+02   0.134E+02 0.909E+00 0.119E+02   0.143E+01 -.177E+01 0.549E+00   -.386E-03 0.442E-03 -.361E-04
   0.952E+01 -.920E+01 0.192E+02   -.949E+01 0.108E+02 -.201E+02   0.284E+00 -.289E+00 0.727E+00   -.226E-03 0.742E-03 0.215E-03
   0.826E+00 0.482E+01 -.130E+02   -.677E+00 -.550E+01 0.137E+02   -.788E+00 0.455E-01 -.737E+00   0.387E-03 -.654E-04 -.338E-03
   -.830E+00 0.667E+01 -.335E+01   0.197E+01 -.647E+01 0.364E+01   0.114E+01 -.392E+00 0.659E+00   0.681E-03 -.147E-04 -.399E-03
   -.878E+01 0.866E+00 0.873E+01   0.921E+01 -.217E+00 -.910E+01   -.256E+00 -.515E+00 0.828E+00   0.879E-04 -.184E-03 0.191E-03
   -.627E+00 -.160E+02 0.344E+01   0.766E+00 0.182E+02 -.401E+01   0.250E+01 0.180E+01 0.675E+00   -.259E-03 0.980E-04 0.524E-03
   0.211E+02 -.813E+01 -.147E+02   -.232E+02 0.948E+01 0.165E+02   -.646E+00 0.609E+00 0.123E+01   0.720E-03 -.643E-03 -.432E-03
   0.668E+01 0.104E+01 -.144E+02   -.686E+01 -.153E+01 0.162E+02   0.565E-01 0.444E+00 0.163E+01   0.676E-03 -.594E-03 -.247E-03
   0.858E+00 0.232E+02 0.178E+02   -.177E+01 -.254E+02 -.185E+02   -.699E+00 -.151E+01 0.164E+01   0.239E-04 0.321E-03 0.654E-03
   0.344E+01 0.280E+01 0.797E+01   -.460E+01 -.357E+01 -.869E+01   -.990E+00 -.452E+00 -.491E+00   0.120E-03 0.951E-04 0.858E-03
   0.223E+01 0.437E+00 -.759E+01   -.285E+01 -.130E+01 0.741E+01   -.103E+01 -.776E+00 0.450E+00   -.153E-03 -.178E-04 -.449E-03
   -.770E+01 0.197E+01 -.206E+02   0.945E+01 -.265E+01 0.234E+02   -.143E+01 -.156E+01 0.154E+01   -.174E-03 -.274E-03 -.565E-03
   -.145E+02 0.105E+02 -.766E+01   0.163E+02 -.112E+02 0.799E+01   0.135E+01 -.179E+01 -.730E+00   -.330E-03 0.675E-03 -.103E-03
   -.763E+01 0.113E+02 0.618E+00   0.828E+01 -.118E+02 -.756E+00   -.830E+00 -.635E+00 0.824E+00   -.433E-03 0.527E-03 0.907E-04
   -.928E+00 -.824E+01 0.945E+00   0.116E+01 0.855E+01 -.134E+01   -.424E+00 -.165E+00 -.151E+01   0.227E-03 -.417E-03 -.425E-04
   0.114E+02 -.468E+01 -.719E+01   -.117E+02 0.523E+01 0.814E+01   -.296E+00 0.895E+00 0.473E+00   0.333E-03 -.235E-03 -.454E-03
   0.112E+01 0.818E+01 0.162E+02   -.557E+00 -.858E+01 -.171E+02   0.525E+00 0.106E+01 -.125E+01   -.312E-03 0.603E-03 0.158E-03
   -.927E+00 -.147E+02 0.149E+02   0.168E+01 0.167E+02 -.167E+02   0.144E+01 0.178E+01 -.238E+01   -.850E-03 -.130E-03 0.418E-03
   0.698E+00 -.104E+02 0.683E+01   -.154E+00 0.122E+02 -.821E+01   -.527E+00 0.126E+01 -.145E+01   0.390E-03 -.425E-03 0.757E-04
   -.180E+01 -.984E+01 0.130E+01   0.217E+01 0.104E+02 -.182E+01   0.277E+00 0.454E+00 -.171E+01   0.774E-04 -.563E-03 -.217E-03
   -.849E+01 0.411E+01 0.112E+02   0.809E+01 -.382E+01 -.116E+02   -.870E+00 0.440E+00 0.485E+00   -.220E-03 0.149E-03 0.302E-03
   0.113E+02 -.502E+01 -.792E+01   -.129E+02 0.613E+01 0.898E+01   -.404E+00 0.289E+00 -.852E+00   0.132E-03 0.918E-04 0.565E-03
   0.341E+01 -.616E+01 -.134E+02   -.443E+01 0.654E+01 0.144E+02   -.154E+01 0.270E+00 0.144E+01   0.539E-03 -.912E-04 -.490E-03
   0.860E+00 -.865E+01 0.315E+01   -.521E+00 0.906E+01 -.245E+01   0.986E+00 0.125E+01 0.485E+00   0.196E-03 -.495E-03 -.265E-03
   -.221E+01 0.680E+00 0.157E+02   0.207E+01 -.672E+00 -.162E+02   0.101E+01 -.548E+00 -.752E+00   0.279E-03 0.231E-03 0.971E-03
   -.123E+02 0.978E+01 -.188E+01   0.137E+02 -.105E+02 0.231E+01   0.246E+01 0.100E+01 0.614E+00   -.330E-03 0.558E-04 -.267E-04
   0.553E+00 0.836E+01 -.376E+01   -.339E+00 -.966E+01 0.398E+01   0.786E-01 -.293E+00 0.304E+00   0.137E-03 -.561E-04 -.489E-03
   -.222E+02 0.144E+01 0.148E+02   0.244E+02 -.132E+01 -.157E+02   0.156E+01 0.559E+00 0.107E+01   -.133E-03 0.112E-03 0.275E-03
   -.522E+01 -.596E+01 -.145E+02   0.608E+01 0.695E+01 0.160E+02   0.356E+00 -.732E+00 0.110E+01   -.241E-03 0.221E-03 -.267E-03
   -.658E+01 0.112E+02 -.102E+01   0.789E+01 -.129E+02 0.782E+00   0.954E+00 -.150E+01 0.230E+00   -.494E-03 0.267E-03 0.586E-04
   0.746E+01 -.103E+02 0.687E+01   -.716E+01 0.108E+02 -.727E+01   0.774E+00 0.416E+00 -.145E+01   0.228E-03 -.972E-04 -.199E-03
   0.522E+01 -.300E+01 0.988E+01   -.522E+01 0.269E+01 -.102E+02   0.520E+00 -.139E+01 0.180E+01   0.170E-03 0.357E-03 -.187E-03
   -.101E+02 0.141E+02 -.625E+01   0.119E+02 -.151E+02 0.689E+01   0.865E+00 -.189E+00 0.179E+00   -.840E-03 0.276E-03 -.432E-03
   0.497E+00 -.148E+02 -.399E+00   0.128E+00 0.166E+02 -.250E+00   -.820E+00 0.136E+01 -.101E+01   -.355E-03 -.150E-03 0.390E-03
 -----------------------------------------------------------------------------------------------
   0.384E-01 0.321E+00 -.131E+00   0.310E-12 -.284E-13 0.764E-12   -.137E-01 -.275E+00 0.122E+00   -.336E-03 0.164E-03 0.158E-03


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      7.14192      7.15288      0.06040        -0.595702     -1.332555     -0.467556
      0.04660      1.76008      1.79913        -0.861485      0.513105     -0.526839
      7.13592     10.63933      3.57018        -0.417943      2.525835      0.282916
      7.15030      5.37622     12.49245        -0.395683     -1.841364     -0.147171
      1.80248      0.02643      1.80027        -1.226145     -1.350294     -0.675092
      1.78943      1.81530      3.55569         1.506182     -1.966098      1.550269
      8.91344     10.67890      5.37309         0.190958      0.801758     -0.493114
      8.82137     12.53211      7.19912         3.092796     -2.014979     -2.107468
     10.71783     14.20710     10.68357        -0.949438      2.744732     -1.457736
      3.61085      1.81426      5.33460        -1.058603     -1.836733     -0.497348
     10.63783     10.65596      7.18864         0.386412      1.264009     -3.564075
      3.57170      5.35208      8.85098        -2.335955     -0.464902      2.629802
      5.35514      7.09351     12.43160        -0.198900      1.613856      2.587275
     12.50753      8.87365      7.12365        -0.920870      1.084355      0.364646
      5.30303      3.60003      8.87476         1.887056     -0.844500     -0.353910
      5.45500      5.36633     10.70103        -5.049970     -0.087639     -1.328007
      1.86541      1.83262      0.03666        -1.905589     -2.494336     -2.691072
      8.90851      3.58188      8.92426         1.030726     -2.397098      1.132880
      8.86419      5.37372     10.67704         1.618253     -0.834768      1.047514
      8.87383      7.11259     12.42588         0.350696      2.543465      1.915317
      3.53919      8.90202      8.88688         1.613450     -0.102131      0.823131
      3.59435      3.55841      3.53935        -1.024944      0.471932      0.734372
      3.55624      5.36110      5.35625        -0.428786     -0.240378      0.051196
      3.52051      7.10295      7.10626         1.405303      0.996719      0.364989
      5.43136      8.92834     10.72067        -2.794748      0.335364     -0.869389
      5.32965      3.56682      5.37779         2.137041     -0.962725     -3.059248
      5.31958      5.37634      7.15699         1.372648     -1.067129     -1.841813
      5.28390      7.11675      8.86750         1.924220      1.159813      2.127015
      7.13773      1.78824      5.42839         1.215281     -1.506484     -3.523998
      7.13989      3.64030      7.14228         0.813369     -4.207483     -0.994598
      7.18176      5.30396      8.92892        -1.833972      1.401695      0.394488
      7.04794      7.08690     10.64345         4.515827      2.902967      2.247612
      3.56265      3.59106      0.07164        -2.135806     -1.324564     -1.561662
      3.57389      5.32328      1.79462        -1.297052      0.298065      0.947293
     10.69021      7.15955     10.69918        -0.820382     -0.014629      0.323495
      3.58427      8.93834      5.41144        -1.646241     -0.410806     -2.364334
      5.39001     10.64990      8.88609        -2.824225     -0.135515      1.022238
      5.30679      5.34989      3.59779         1.890735      0.267914     -0.876289
      5.35104      7.23159      5.33952         0.072812     -3.800061     -0.484986
      5.35840      8.94914      7.11191        -1.307044     -1.296777     -0.356461
      7.12753      3.54827      3.59977         0.444013      0.847022     -1.463696
      7.15636      5.35576      5.32933        -0.676611      0.214865      1.031117
      7.13668      7.11981      7.19712        -1.563626      0.839031     -2.507644
      7.14002      8.95897      8.95843         0.801761     -1.902248     -3.072853
      8.92320     10.74785     12.42120         0.926500     -2.269223      2.332556
      8.92159      5.31539      7.14512         0.533979      1.579015      0.371202
      8.98109      7.16276      8.91734        -2.402901     -0.852539     -0.841612
      8.91430      8.90499     10.63889        -1.428521      1.474523      1.897707
     12.46513      5.37146      7.12248        -0.705245     -2.527996      2.127757
      5.37220      7.12346      1.85762        -0.511510     -0.210000     -1.567190
      5.39951      8.93559      3.55709        -1.920202      0.471917     -0.101447
     12.43739     10.73832     12.48771         0.919160     -1.294047      1.240841
      7.07261      5.30381      1.78996         1.360793      0.856451      1.167992
      7.21242      7.19620      3.56004        -2.853165     -3.468947      1.450740
      7.17873      8.90486      5.36801        -1.862264      0.163910     -0.225938
      7.11772     10.74586      7.15092         0.824098     -1.967990     -1.782073
      8.85873      5.35075      3.61290         2.969593     -0.602110     -4.033317
      8.90150      7.08207      5.33336         2.431406      1.249104     -0.396165
      8.99372      8.81611      7.14514        -3.520855      3.926310     -3.193620
      8.89858     10.67187      8.91494         0.574853      3.169198      0.826021
     10.70139     12.49632     12.42611        -0.067155      0.111086      2.837238
     10.69781      7.09629      7.15686         1.759790      1.576901     -1.183516
     10.79557      8.98414      8.93061        -3.793815     -2.548677     -0.098892
     10.74731     10.75229     10.69688        -2.543817     -0.666693     -0.360687
      2.71617      2.64048      2.70670        -1.750939      1.740124     -1.999277
      2.66987      4.50616      4.42563        -0.058363     -1.691264      0.956835
      2.58711      6.27695      6.28103         1.586815     -1.794400     -1.864322
      2.68379      8.01072      7.97178         0.325066      0.352838      2.581552
      4.43679      2.71903      4.45691         2.208923     -0.854003     -0.067537
      4.51667      4.42131      6.17727        -3.812521      2.241730      4.422063
      4.43391      6.22328      8.03443        -0.992255      0.661326     -1.958667
      4.47379      8.06180      9.80650        -0.199038     -2.157740     -0.580756
      6.23709      2.61988      6.15782        -0.782041      3.079876      4.950155
      6.25531      4.47534      8.03171        -0.643460      0.128573     -0.480826
      6.26585      6.22307      9.81847        -1.308121     -0.564308     -2.453743
      6.24501      8.01115     11.61269         0.535932     -0.331302     -0.895718
      8.11795      2.61300      8.01167        -3.569741      3.175285      2.061801
      8.06336      4.43769      9.81100        -1.965891     -0.422332      0.530159
      8.01702      6.25220     11.55999        -2.099431     -0.622253      0.336834
      8.02699      8.04702     13.42407         0.026461     -0.519006     -0.601314
      4.46224      4.42208      2.65584         0.588907      0.690515      0.327679
      4.42846      6.25958      4.47009         0.310575      0.747140      0.090118
      4.46353      7.99880      6.21839        -0.833271      1.861158      0.945617
      4.41060      9.78789      7.96511         1.932215      0.052774      2.875417
      6.26935      4.47264      4.42890        -1.530807     -0.530301      2.044909
      6.19979      6.27347      6.25929         1.719845     -0.160054     -0.456783
      6.16068      8.05072      8.02557         3.020690     -0.307249      0.242478
      6.30244      9.81440      9.77630        -1.559014      0.103336      2.428216
      8.10455      4.42819      6.28828        -2.908868      1.750528     -2.660801
      7.98074      6.23478      8.05718         3.009525     -0.137197     -0.778743
      8.03446      7.99513      9.77522        -0.724364      1.362340      0.109676
      8.00531      9.79760     11.59613         0.652558      0.282625      0.009191
      9.74923      4.42467      8.08011         2.777903      1.968946     -1.241261
      9.74338      6.25679      9.84722         3.244855      0.109115     -1.627099
      9.73299      8.09224     11.55407         3.219804     -2.284808      1.570163
      9.82709      9.81543     13.38536         0.318811      1.300080     -0.166610
      6.26222      6.25334      2.70829        -0.638589     -0.636624     -0.031306
      6.23491      8.06573      4.43143         2.278334     -0.196401      0.948993
      6.25476      9.82214      6.22574         0.167527      0.133653      0.450344
      6.16569     11.50396      8.01184         2.635887      3.954042      0.106829
      8.06965      6.21682      4.41491        -2.707082      1.955657      3.033302
      8.04121      7.97335      6.18256        -0.127661     -0.047998      3.436042
      8.06650      9.87831      7.99030        -1.616377     -3.755974      1.037595
      8.03772     11.59270      9.85629        -2.155733     -1.224469     -1.203930
      9.84835      6.25623      6.23237        -1.650192     -1.637554      0.267191
      9.86948      8.05389      7.95663         0.328378     -2.245355      4.415482
      9.75887      9.87756      9.81817         3.164678     -2.483471     -0.399636
      9.82404     11.65181     11.55585        -0.183370     -1.230964      0.686441
     11.60131      6.23184      8.09733        -0.190528      0.140638     -1.907595
     11.62507      8.01543      9.80022        -0.649696      1.445202      1.422074
     11.57238      9.81602     11.64659         1.090838      0.664598     -2.139545
     11.52587     11.54102     13.47530         2.189256      3.744694     -4.186045
      8.06942      7.99814      2.73491         0.017125      3.057128     -2.826013
      8.02232      9.77807      4.51581         0.646314      1.032570     -2.231280
      8.03725     11.59833      6.25467        -1.271102      0.726660      0.103288
      8.01371     13.35913      8.07555        -1.956277      1.399957      0.204647
      9.89098      8.00421      4.38922        -2.551301      0.648858      2.435089
      9.78376      9.73830      6.21389         1.325006      1.660253      1.192205
      9.76002     11.60822      8.05159         0.871932     -0.539785     -1.330973
      9.72253     13.35552      9.77456         3.884868      0.234574      1.044906
     11.61447      8.03480      6.21976         0.292652     -1.592689      0.522615
     11.52707      9.80978      8.00327         3.812678      0.681430      0.169692
     11.58122     11.60922      9.72716         1.212242      0.264872      2.597171
     11.57525     13.42013     11.56892         2.256477     -3.216377     -0.012543
     13.36547      7.99574      8.09982         1.080553      0.912036     -1.855889
     13.37232      9.85539      9.75189         0.525078     -1.702094      1.479682
     13.32357     11.61530     11.59100         2.682835     -1.125825      0.825691
     13.39059     13.30525     13.41786        -0.196048      3.186168     -1.662732
 -----------------------------------------------------------------------------------
    total drift:                                0.024371      0.045370     -0.008776


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1144.43200715 eV

  energy  without entropy=    -1144.43200715  energy(sigma->0) =    -1144.43200715



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


    POTLOK:  cpu time      0.0517: real time      0.0519


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


     LOOP+:  cpu time     25.5761: real time     25.7257
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    60904. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonlr-proj                              :      17392. 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):       26.906
                            User time (sec):       26.700
                          System time (sec):        0.206
                         Elapsed time (sec):       27.129
  
                   Maximum memory used (kb):      163776.
                   Average memory used (kb):          N/A
  
                          Minor page faults:        15565
                          Major page faults:          165
                 Voluntary context switches:         1267
 
 PROFILE, used timers:     396
 =============================
 
 index                 routine                    time                            calls level
----------------------------------------------------------------------------------------------
    1    total_time                           27.131796                                1   1
    2      splcof                                0.000161                             16   2
    3      splval                                0.000129                            897   2
    4      crpa_reader                           0.000036                              1   2
    5      m_bcast_d                             0.000045                              1   2
    6      inisym                                0.290661                              1   2
    7        posmap                                0.000109                            2   3
    8      m_max_i                               0.000164                             10   2
    9      rad_pot                               0.003320                              8   2
   10        rad_lda_xc                            0.002495                            8   3
   11        rad_gga_xc                            0.000622                            8   3
   12      rad_pot_weight                        0.000002                              4   2
   13      rad_proj                              0.000113                              4   2
   14      rad_aug_charge                        0.000004                              1   2
   15      rad_aug_proj                          0.000002                              2   2
   16      brgrid                                0.000140                              1   2
   17        m_max_i                               0.000037                            3   3
   18      stufak                                0.017271                              1   2
   19      m_sumb_d                              0.000059                              2   2
   20      fft3d                                 0.012985                              1   2
   21        fft3d_mpi                             0.012983                            1   3
   22          fftbrc_plan_mpi                       0.012937                          1   4
   23            dfftw_execute                         0.000507                        3   5
   24            map_forward                           0.012333                        2   5
   25              map_gather                            0.000271                      1   6
   26              m_alltoallv_z                         0.011519                      1   6
   27              map_scatter                           0.000539                      1   6
   28      rspher_all                            0.060548                              2   2
   29      wfinit                                0.313370                              1   2
   30        setwdes                               0.000009                            2   3
   31        m_bcast_z                             0.111552                          330   3
   32        m_sumb_d                              0.000283                            1   3
   33      setdij_                               0.004646                              2   2
   34        m_sumb_d                              0.000433                            2   3
   35      vectorpot                             0.000000                              1   2
   36      proall                                0.109292                              1   2
   37        phaser                                0.009638                            1   3
   38        rpro_isp                              0.099649                            1   3
   39          setwdes                               0.000001                          1   4
   40          fftwav                                0.046516                         15   4
   41            fft3d                                 0.033402                       15   5
   42              fftbas_plan                           0.033372                     15   6
   43          rpromu                                0.050659                          4   4
   44            crrexp_mul_wave                       0.032742                     1920   5
   45            rpromu_gemm                           0.016696                      512   5
   46      orthch                                0.064862                              1   2
   47        setwdes                               0.000001                            1   3
   48        overl                                 0.000371                            1   3
   49        redis_proj                            0.002179                            3   3
   50          m_alltoall_d                          0.002079                         45   4
   51        redis_pw                              0.007568                            2   3
   52          m_alltoall_d                          0.006984                         30   4
   53        orth1                                 0.032187                           15   3
   54        m_sumb_d                              0.003206                            1   3
   55        choleski                              0.005599                            1   3
   56        lincom                                0.012634                            1   3
   57      redis_pw_over_bands                   0.000001                              1   2
   58      kpar_sync_all                         0.000000                              1   2
   59      ewald_reciprocal_space                0.024646                              1   2
   60        splcof                                0.000088                            1   3
   61        m_sumb_d                              0.002914                            3   3
   62      ewald_real_space                      0.026342                              1   2
   63        splcof                                0.000077                            1   3
   64        m_sumb_d                              0.000730                            3   3
   65      ewald_self_correction                 0.000000                              1   2
   66      ewald_homogeneous_background          0.000001                              1   2
   67      elmin                                23.542278                              1   2
   68        potlok                                0.331076                            9   3
   69          fft3d                                 0.130655                        117   4
   70            fft3d_mpi                             0.130567                      117   5
   71              fftbrc_plan_mpi                       0.118273                    117   6
   72                dfftw_execute                         0.044148                  351   7
   73                map_forward                           0.037792                  126   7
   74                  map_gather                            0.007925                 72   8
   75                  m_alltoallv_z                         0.020119                 72   8
   76                  map_scatter                           0.009555                 72   8
   77                map_backward                          0.031547                  108   7
   78                  map_gather                            0.008669                 54   8
   79                  m_alltoallv_z                         0.017008                 54   8
   80                  map_scatter                           0.005731                 54   8
   81          m_sumb_d                              0.000896                         63   4
   82          m_max_i                               0.001177                          9   4
   83          pothar                                0.003019                          9   4
   84            pothar_                               0.003011                        9   5
   85              m_sumb_d                              0.000248                      9   6
   86          potion                                0.008769                          9   4
   87            potion_                               0.008761                        9   5
   88          m_bcast_d                             0.015518                          9   4
   89        vectorpot                             0.000003                            9   3
   90        setdij_                               0.021739                            9   3
   91          m_sumb_d                              0.002120                          9   4
   92        set_dd_magatom                        0.000001                            9   3
   93        set_dd_paw                            0.064349                            9   3
   94          set_rsgf_all                          0.000009                          9   4
   95          rad_aug_charge                        0.000180                         45   4
   96          rad_pot                               0.041020                         90   4
   97            rad_lda_xc                            0.029124                       90   5
   98            rad_gga_xc                            0.006998                       90   5
   99          rad_pot_weight                        0.000260                         90   4
  100          rad_proj                              0.002577                         90   4
  101          rad_aug_proj                          0.000331                         45   4
  102          m_sumb_d                              0.012764                         63   4
  103        eddav                                22.731709                           13   3
  104          initialization                        0.010845                         13   4
  105            setwdes                               0.000008                       13   5
  106          selectwav                             0.180924                         13   4
  107            setwdes                               0.000025                       13   5
  108            phaser                                0.105488                       13   5
  109            redis_proj                            0.007290                       13   5
  110              m_alltoall_d                          0.006968                    195   6
  111            redis_pw                              0.058907                       13   5
  112              m_alltoall_d                          0.055034                    195   6
  113          newband                               1.003381                        651   4
  114            w1_copy                               0.038241                      390   5
  115            redis_pw                              0.075640                      195   5
  116              m_alltoall_d                          0.070739                    195   6
  117            redis_proj                            0.030731                      195   5
  118              m_alltoall_d                          0.030156                    195   6
  119            fftwav_w1                             0.631568                      195   5
  120              fftwav                                0.631164                    195   6
  121                fft3d                                 0.367897                  195   7
  122                  fftbas_plan                           0.367434                195   8
  123            eccp                                  0.204355                      195   5
  124            truncate_high_frequency_w1            0.000045                      195   5
  125            setup_precond                         0.020041                      195   5
  126          m_sumb_d                              0.041510                        208   4
  127          intraband_opt                        10.109740                        638   4
  128            hamiltmu                              9.175997                      638   5
  129              vhamil                                1.821377                    638   6
  130              raccmu_                               5.984303                    638   6
  131                overl1                                0.105378                  638   7
  132                racc0                                 5.874834                  638   7
  133                  crrexp_mul_work_add                   2.524857              81664   8
  134              kinhamil                              1.358757                    638   6
  135                fftext                                1.296937                  638   7
  136                  fft3d                                 1.221816                638   8
  137                    fftbas_plan                           1.220505              638   9
  138            overl                                 0.021719                      638   5
  139            redis_proj                            0.105874                      638   5
  140              m_alltoall_d                          0.102264                    638   6
  141            truncate_high_frequency_w1            0.000175                      638   5
  142            pw_norm_with_metric                   0.040645                      638   5
  143            w1_copy                               0.023792                      638   5
  144            redis_pw                              0.267628                      638   5
  145              m_alltoall_d                          0.251534                    638   6
  146            orth1                                 0.443456                     1276   5
  147          cham_setup                            0.174888                        638   4
  148            m_sumb_d                              0.167614                     1276   5
  149          lapack                                0.765486                        638   4
  150          m_bcast_z                             0.089817                        638   4
  151          m_bcast_d                             0.009939                       1276   4
  152          precond                               5.543214                        443   4
  153            apply_precond                         0.034669                      443   5
  154            fftwav_w1                             1.537333                      443   5
  155              fftwav                                1.536292                    443   6
  156                fft3d                                 0.853550                  443   7
  157                  fftbas_plan                           0.852397                443   8
  158            w1_projall                            3.732649                      443   5
  159              rpro1                                 3.729832                    443   6
  160                crrexp_mul_wave                       1.534759                56704   7
  161            cnormn                                0.043171                      443   5
  162            w1_copy                               0.027678                      443   5
  163            redis_pw                              0.120517                      443   5
  164              m_alltoall_d                          0.109798                    443   6
  165            redis_proj                            0.030202                      886   5
  166              m_alltoall_d                          0.027948                    886   6
  167            overl                                 0.010499                      443   5
  168          overlap                               3.561350                        443   4
  169            orth1                                 0.881601                      443   5
  170            m_sumb_d                              0.113460                      443   5
  171            ggemm                                 0.902564                      443   5
  172            w1_copy                               0.036086                      443   5
  173            redis_pw                              0.179809                      443   5
  174              m_alltoall_d                          0.169579                    443   6
  175            redis_proj                            0.016368                      443   5
  176              m_alltoall_d                          0.015252                    443   6
  177            fftwav_w1                             1.419361                      443   5
  178              fftwav                                1.418337                    443   6
  179                fft3d                                 0.852895                  443   7
  180                  fftbas_plan                           0.851646                443   8
  181          ggemm                                 0.172840                        390   4
  182          orth1                                 0.207657                        195   4
  183          subrot                                0.775610                         13   4
  184            m_sumb_d                              0.079761                       26   5
  185            pdssyex_zheevx                        0.341300                       13   5
  186              fermat_razor                          0.000007                      1   6
  187            lincom                                0.351805                       13   5
  188          redis_proj                            0.006786                         13   4
  189            m_alltoall_d                          0.006410                      195   5
  190          redis_pw                              0.064696                         13   4
  191            m_alltoall_d                          0.060912                      195   5
  192        setwdes                               0.000005                           13   3
  193        m_sumb_d                              0.000494                           41   3
  194        densta                                0.001416                           13   3
  195          m_sumb_d                              0.000744                        107   4
  196          setwdes                               0.000002                         13   4
  197        set_charge                            0.344984                            8   3
  198          soft_charge                           0.309688                          8   4
  199            setwdes                               0.000039                       16   5
  200            fftwav_w1                             0.217067                       96   5
  201              fftwav                                0.216986                     96   6
  202                fft3d                                 0.185722                   96   7
  203                  fftbas_plan                           0.185601                 96   8
  204            pw_charge                             0.049749                       96   5
  205            m_sumb_d                              0.014224                        8   5
  206            fft_gq                                0.014484                        8   5
  207              fft3d                                 0.013737                      8   6
  208                fft3d_mpi                             0.013730                    8   7
  209                  fftbrc_plan_mpi                       0.009531                  8   8
  210                    dfftw_execute                         0.002872               24   9
  211                    map_backward                          0.006216               16   9
  212                      map_gather                            0.001860             16  10
  213                      m_alltoallv_z                         0.004005             16  10
  214                      map_scatter                           0.000301             16  10
  215          depsum                                0.004229                          8   4
  216            m_sumb_d                              0.001167                        8   5
  217          augmentation_charge                   0.029563                          8   4
  218            fft3d                                 0.009365                        8   5
  219              fft3d_mpi                             0.009360                      8   6
  220                fftbrc_plan_mpi                       0.008969                    8   7
  221                  dfftw_execute                         0.003378                 24   8
  222                  map_backward                          0.005006                 16   8
  223                    map_gather                            0.001256                8   9
  224                    m_alltoallv_z                         0.002445                8   9
  225                    map_scatter                           0.001272                8   9
  226        brmix                                 0.016874                            8   3
  227          m_max_i                               0.000196                          8   4
  228          m_sumb_d                              0.000394                         48   4
  229          brpre                                 0.000348                          8   4
  230          setg0                                 0.004490                          9   4
  231          broyd                                 0.003218                          8   4
  232            m_sumb_d                              0.000677                       78   5
  233            brsav                                 0.000273                       69   5
  234            brget                                 0.000848                      206   5
  235        bandgap                               0.000512                            1   3
  236      rotate_active_occupied_orbital        0.000000                              1   2
  237      force_and_stress                      2.091711                              1   2
  238        set_charge                            0.043745                            1   3
  239          soft_charge                           0.039317                          1   4
  240            setwdes                               0.000002                        2   5
  241            fftwav_w1                             0.027788                       12   5
  242              fftwav                                0.027776                     12   6
  243                fft3d                                 0.022590                   12   7
  244                  fftbas_plan                           0.022574                 12   8
  245            pw_charge                             0.005236                       12   5
  246            m_sumb_d                              0.002868                        1   5
  247            fft_gq                                0.001855                        1   5
  248              fft3d                                 0.001762                      1   6
  249                fft3d_mpi                             0.001761                    1   7
  250                  fftbrc_plan_mpi                       0.001234                  1   8
  251                    dfftw_execute                         0.000347                3   9
  252                    map_backward                          0.000826                2   9
  253                      map_gather                            0.000229              2  10
  254                      m_alltoallv_z                         0.000540              2  10
  255                      map_scatter                           0.000053              2  10
  256          depsum                                0.000526                          1   4
  257            m_sumb_d                              0.000138                        1   5
  258          augmentation_charge                   0.003717                          1   4
  259            fft3d                                 0.001157                        1   5
  260              fft3d_mpi                             0.001156                      1   6
  261                fftbrc_plan_mpi                       0.001106                    1   7
  262                  dfftw_execute                         0.000413                  3   8
  263                  map_backward                          0.000606                  2   8
  264                    map_gather                            0.000160                1   9
  265                    m_alltoallv_z                         0.000279                1   9
  266                    map_scatter                           0.000164                1   9
  267        forloc                                0.029997                            1   3
  268          m_sumb_d                              0.000074                          1   4
  269        fornlr                                0.481241                            1   3
  270          rspher_all                            0.159544                          3   4
  271          phaser                                0.025396                          3   4
  272          rpro_isp                              0.289586                          3   4
  273            setwdes                               0.000006                        3   5
  274            fftwav                                0.136988                       45   5
  275              fft3d                                 0.105718                     45   6
  276                fftbas_plan                           0.105630                   45   7
  277            rpromu                                0.152319                       12   5
  278              crrexp_mul_wave                       0.099081                   5760   6
  279              rpromu_gemm                           0.049557                   1536   6
  280          m_sumb_d                              0.004570                          1   4
  281        fordep                                0.012664                            1   3
  282          setdij_                               0.012544                          6   4
  283            m_sumb_d                              0.001056                        6   5
  284        setdij_                               0.045783                           20   3
  285          m_sumb_d                              0.003258                         20   4
  286        set_dd_magatom                        0.000000                            1   3
  287        set_dd_paw                            0.006956                            1   3
  288          set_rsgf_all                          0.000000                          1   4
  289          rad_aug_charge                        0.000019                          5   4
  290          rad_pot                               0.004570                         10   4
  291            rad_lda_xc                            0.003242                       10   5
  292            rad_gga_xc                            0.000784                       10   5
  293          rad_pot_weight                        0.000029                         10   4
  294          rad_proj                              0.000289                         10   4
  295          rad_aug_proj                          0.000037                          5   4
  296          m_sumb_d                              0.001329                          7   4
  297        strkin                                0.002299                            1   3
  298          m_sumb_d                              0.000024                          1   4
  299        strelo                                0.002141                            1   3
  300          potion                                0.000992                          1   4
  301            potion_                               0.000991                        1   5
  302          m_sumb_d                              0.000064                          2   4
  303        strnlr                                1.359746                            1   3
  304          rspher_all                            0.446786                          9   4
  305          phaser                                0.076616                          9   4
  306          rpro_isp                              0.825616                          9   4
  307            setwdes                               0.000016                        9   5
  308            fftwav                                0.392694                      135   5
  309              fft3d                                 0.310159                    135   6
  310                fftbas_plan                           0.309891                  135   7
  311            rpromu                                0.432309                       36   5
  312              crrexp_mul_wave                       0.277943                  17280   6
  313              rpromu_gemm                           0.143305                   4608   6
  314          m_sumb_d                              0.005166                          1   4
  315        potxc                                 0.030083                            1   3
  316          fft3d                                 0.011447                         11   4
  317            fft3d_mpi                             0.011439                       11   5
  318              fftbrc_plan_mpi                       0.010934                     11   6
  319                dfftw_execute                         0.004170                   33   7
  320                map_forward                           0.002837                   10   7
  321                  map_gather                            0.000546                  5   8
  322                  m_alltoallv_z                         0.001604                  5   8
  323                  map_scatter                           0.000674                  5   8
  324                map_backward                          0.003480                   12   7
  325                  map_gather                            0.000978                  6   8
  326                  m_alltoallv_z                         0.001867                  6   8
  327                  map_scatter                           0.000619                  6   8
  328          m_sumb_d                              0.000078                          5   4
  329          m_max_i                               0.000092                          1   4
  330        forhar                                0.060849                            2   3
  331          m_sumb_d                              0.000079                          2   4
  332        strehar                               0.002324                            1   3
  333          m_sumb_d                              0.000042                          1   4
  334        chggra                                0.007622                            1   3
  335          fft3d                                 0.003378                          3   4
  336            fft3d_mpi                             0.003376                        3   5
  337              fftbrc_plan_mpi                       0.003239                      3   6
  338                dfftw_execute                         0.001166                    9   7
  339                map_backward                          0.000482                    2   7
  340                  map_gather                            0.000113                  1   8
  341                  m_alltoallv_z                         0.000264                  1   8
  342                  map_scatter                           0.000103                  1   8
  343                map_forward                           0.001451                    4   7
  344                  map_gather                            0.000402                  2   8
  345                  m_alltoallv_z                         0.000735                  2   8
  346                  map_scatter                           0.000308                  2   8
  347          m_max_i                               0.000028                          1   4
  348          m_sumb_d                              0.000011                          2   4
  349          pothar                                0.000335                          1   4
  350            pothar_                               0.000334                        1   5
  351              m_sumb_d                              0.000041                      1   6
  352        brmix                                 0.002532                            1   3
  353          m_max_i                               0.000005                          1   4
  354          m_sumb_d                              0.000046                          6   4
  355          brpre                                 0.000042                          1   4
  356          setg0                                 0.000551                          1   4
  357          broyd                                 0.000752                          1   4
  358            m_sumb_d                              0.000119                       15   5
  359            brget                                 0.000264                       49   5
  360            brsav                                 0.000047                       13   5
  361        m_bcast_d                             0.000040                            2   3
  362      potlok                                0.036244                              1   2
  363        fft3d                                 0.014095                           13   3
  364          fft3d_mpi                             0.014083                         13   4
  365            fftbrc_plan_mpi                       0.012691                       13   5
  366              dfftw_execute                         0.005008                     39   6
  367              map_forward                           0.003771                     14   6
  368                map_gather                            0.000756                    8   7
  369                m_alltoallv_z                         0.001784                    8   7
  370                map_scatter                           0.001209                    8   7
  371              map_backward                          0.003365                     12   6
  372                map_gather                            0.000983                    6   7
  373                m_alltoallv_z                         0.001710                    6   7
  374                map_scatter                           0.000656                    6   7
  375        m_sumb_d                              0.000111                            7   3
  376        m_max_i                               0.000025                            1   3
  377        pothar                                0.000340                            1   3
  378          pothar_                               0.000339                          1   4
  379            m_sumb_d                              0.000030                        1   5
  380        potion                                0.000969                            1   3
  381          potion_                               0.000969                          1   4
  382        m_bcast_d                             0.001666                            1   3
  383      set_dd_magatom                        0.000000                              1   2
  384      set_dd_paw                            0.007118                              1   2
  385        set_rsgf_all                          0.000001                            1   3
  386        rad_aug_charge                        0.000027                            5   3
  387        rad_pot                               0.004593                           10   3
  388          rad_lda_xc                            0.003272                         10   4
  389          rad_gga_xc                            0.000783                         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                              0.001401                            7   3
  394      densta                                0.000109                              1   2
  395        m_sumb_d                              0.000058                            5   3
  396        setwdes                               0.000001                            1   3
 
 Flat profile
 ============
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 fftbas_plan                             3.949051        2022
 racc0                                   3.349977         638
 crrexp_mul_work_add                     2.524857       81664
 rpro1                                   2.195072         443
 crrexp_mul_wave                         1.944525       81664
 vhamil                                  1.821377         638
 fftwav                                  1.674817        1384
 orth1                                   1.564901        1929
 ggemm                                   1.075404         833
 m_alltoall_d                            0.915656        4736
 lapack                                  0.765486         638
 rspher_all                              0.666877          14
 total_time                              0.525534           1
 m_sumb_d                                0.464262        2492
 lincom                                  0.364439          14
 pdssyex_zheevx                          0.341293          13
 inisym                                  0.290552           1
 phaser                                  0.217138          26
 rpromu_gemm                             0.209558        6656
 eccp                                    0.204355         195
 wfinit                                  0.201527           1
 m_bcast_z                               0.201368         968
 potlok                                  0.190080          10
 w1_copy                                 0.125797        1914
 overl1                                  0.105378         638
 setdij_                                 0.077845          37
 fftext                                  0.075121         638
 m_alltoallv_z                           0.063880         182
 dfftw_execute                           0.062007         489
 kinhamil                                0.061820         638
 forhar                                  0.060770           2
 pw_charge                               0.054984         108
 redis_pw                                0.050186        1747
 cnormn                                  0.043171         443
 pw_norm_with_metric                     0.040645         638
 rad_lda_xc                              0.038132         118
 apply_precond                           0.034669         443
 overl                                   0.032588        1082
 intraband_opt                           0.030454         638
 forloc                                  0.029923           1
 elmin                                   0.029116           1
 m_bcast_d                               0.027208        1289
 ewald_real_space                        0.025535           1
 map_gather                              0.024147         182
 augmentation_charge                     0.022759           9
 ewald_reciprocal_space                  0.021643           1
 map_scatter                             0.021185         182
 setup_precond                           0.020041         195
 fft3d_mpi                               0.019540         163
 potxc                                   0.018466           1
 stufak                                  0.017271           1
 rpromu                                  0.015963          52
 soft_charge                             0.015692           9
 eddav                                   0.013025          13
 overlap                                 0.012102         443
 hamiltmu                                0.011561         638
 initialization                          0.010837          13
 potion_                                 0.010720          11
 brmix                                   0.009364           9
 selectwav                               0.009213          13
 rad_gga_xc                              0.009187         118
 set_dd_paw                              0.008636          11
 redis_proj                              0.008354        2191
 cham_setup                              0.007274         638
 fftbrc_plan_mpi                         0.007193         163
 precond                                 0.006495         443
 rad_pot                                 0.006183         118
 choleski                                0.005599           1
 strnlr                                  0.005563           1
 setg0                                   0.005041          10
 fft3d                                   0.004824        2185
 raccmu_                                 0.004091         638
 chggra                                  0.003869           1
 force_and_stress                        0.003688           1
 depsum                                  0.003451           9
 pothar_                                 0.003365          11
 rpro_isp                                0.003344          13
 rad_proj                                0.003265         114
 w1_projall                              0.002817         443
 newband                                 0.002760         651
 subrot                                  0.002744          13
 fftwav_w1                               0.002563        1189
 strehar                                 0.002282           1
 strkin                                  0.002275           1
 fornlr                                  0.002146           1
 broyd                                   0.001742           9
 m_max_i                                 0.001725          34
 set_charge                              0.001688           9
 orthch                                  0.001116           1
 brget                                   0.001113         255
 strelo                                  0.001085           1
 fft_gq                                  0.000840           9
 densta                                  0.000720          14
 bandgap                                 0.000512           1
 rad_aug_proj                            0.000407          57
 brpre                                   0.000390           9
 splcof                                  0.000326          18
 rad_pot_weight                          0.000320         114
 brsav                                   0.000320          82
 map_backward                            0.000262         170
 map_forward                             0.000241         156
 rad_aug_charge                          0.000230          56
 truncate_high_frequency_w1              0.000220         833
 splval                                  0.000129         897
 fordep                                  0.000120           1
 setwdes                                 0.000114          87
 posmap                                  0.000109           2
 brgrid                                  0.000103           1
 crpa_reader                             0.000036           1
 potion                                  0.000011          11
 set_rsgf_all                            0.000010          11
 pothar                                  0.000010          11
 fermat_razor                            0.000007           1
 proall                                  0.000004           1
 vectorpot                               0.000004          10
 set_dd_magatom                          0.000001          11
 ewald_homogeneous_background            0.000001           1
 redis_pw_over_bands                     0.000001           1
 kpar_sync_all                           0.000000           1
 rotate_active_occupied_orbital          0.000000           1
 ewald_self_correction                   0.000000           1
 ---------------------------------------------------------------
  summed up times    27.131795667111874     
 
 Accumulative profile
 ====================
 
             routine name                   CPU           calls
 ---------------------------------------------------------------
 total_time                             27.131796           1
 elmin                                  23.542278           1
 eddav                                  22.731709          13
 intraband_opt                          10.109740         638
 hamiltmu                                9.175997         638
 raccmu_                                 5.984303         638
 racc0                                   5.874834         638
 precond                                 5.543214         443
 fftwav                                  4.406751        1384
 fft3d                                   4.152330        2185
 fftbas_plan                             3.949051        2022
 fftwav_w1                               3.833117        1189
 w1_projall                              3.732649         443
 rpro1                                   3.729832         443
 overlap                                 3.561350         443
 crrexp_mul_work_add                     2.524857       81664
 force_and_stress                        2.091711           1
 crrexp_mul_wave                         1.944525       81664
 vhamil                                  1.821377         638
 orth1                                   1.564901        1929
 strnlr                                  1.359746           1
 kinhamil                                1.358757         638
 fftext                                  1.296937         638
 rpro_isp                                1.214850          13
 ggemm                                   1.075404         833
 newband                                 1.003381         651
 m_alltoall_d                            0.915656        4736
 subrot                                  0.775610          13
 redis_pw                                0.774766        1747
 lapack                                  0.765486         638
 rspher_all                              0.666877          14
 rpromu                                  0.635287          52
 fornlr                                  0.481241           1
 m_sumb_d                                0.464262        2492
 set_charge                              0.388729           9
 potlok                                  0.367320          10
 lincom                                  0.364439          14
 soft_charge                             0.349004           9
 pdssyex_zheevx                          0.341300          13
 wfinit                                  0.313370           1
 inisym                                  0.290661           1
 phaser                                  0.217138          26
 rpromu_gemm                             0.209558        6656
 eccp                                    0.204355         195
 m_bcast_z                               0.201368         968
 redis_proj                              0.199430        2191
 fft3d_mpi                               0.198455         163
 selectwav                               0.180924          13
 fftbrc_plan_mpi                         0.178916         163
 cham_setup                              0.174888         638
 w1_copy                                 0.125797        1914
 proall                                  0.109292           1
 overl1                                  0.105378         638
 setdij_                                 0.084712          37
 set_dd_paw                              0.078423          11
 orthch                                  0.064862           1
 m_alltoallv_z                           0.063880         182
 dfftw_execute                           0.062007         489
 forhar                                  0.060849           2
 map_forward                             0.058186         156
 pw_charge                               0.054984         108
 rad_pot                                 0.053503         118
 map_backward                            0.051530         170
 cnormn                                  0.043171         443
 pw_norm_with_metric                     0.040645         638
 rad_lda_xc                              0.038132         118
 apply_precond                           0.034669         443
 augmentation_charge                     0.033280           9
 overl                                   0.032588        1082
 potxc                                   0.030083           1
 forloc                                  0.029997           1
 m_bcast_d                               0.027208        1289
 ewald_real_space                        0.026342           1
 ewald_reciprocal_space                  0.024646           1
 map_gather                              0.024147         182
 map_scatter                             0.021185         182
 setup_precond                           0.020041         195
 brmix                                   0.019406           9
 stufak                                  0.017271           1
 fft_gq                                  0.016339           9
 fordep                                  0.012664           1
 initialization                          0.010845          13
 potion                                  0.010731          11
 potion_                                 0.010720          11
 rad_gga_xc                              0.009187         118
 chggra                                  0.007622           1
 choleski                                0.005599           1
 setg0                                   0.005041          10
 depsum                                  0.004756           9
 broyd                                   0.003970           9
 pothar                                  0.003695          11
 pothar_                                 0.003685          11
 rad_proj                                0.003265         114
 strehar                                 0.002324           1
 strkin                                  0.002299           1
 strelo                                  0.002141           1
 m_max_i                                 0.001725          34
 densta                                  0.001525          14
 brget                                   0.001113         255
 bandgap                                 0.000512           1
 rad_aug_proj                            0.000407          57
 brpre                                   0.000390           9
 splcof                                  0.000326          18
 rad_pot_weight                          0.000320         114
 brsav                                   0.000320          82
 rad_aug_charge                          0.000230          56
 truncate_high_frequency_w1              0.000220         833
 brgrid                                  0.000140           1
 splval                                  0.000129         897
 setwdes                                 0.000114          87
 posmap                                  0.000109           2
 crpa_reader                             0.000036           1
 set_rsgf_all                            0.000010          11
 fermat_razor                            0.000007           1
 vectorpot                               0.000004          10
 set_dd_magatom                          0.000001          11
 ewald_homogeneous_background            0.000001           1
 redis_pw_over_bands                     0.000001           1
 kpar_sync_all                           0.000000           1
 rotate_active_occupied_orbital          0.000000           1
 ewald_self_correction                   0.000000           1
 ---------------------------------------------------------------
 
Profiling took   0.040766  0.025973  0.003830  0.003779 seconds
Profiling took   0.044006 seconds
