iterations/neb0_image02_iter49_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)

Status: finished
 vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex                        
  
 MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
 com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
 6685
 
 This VASP executable licensed from Materials Design, Inc.
 
 executed on                        Lin64 date 2024.09.19  19:11:01
 running on    1 total cores
 distrk:  each k-point on    1 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    1 groups


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


 INCAR:
   SYSTEM = No title
   PREC = Normal
   ENCUT = 400.000
   IBRION = -1
   NSW = 0
   ISIF = 2
   NELMIN = 2
   EDIFF = 1.0e-05
   EDIFFG = -0.02
   VOSKOWN = 1
   NBLOCK = 1
   NWRITE = 1
   NELM = 200
   ALGO = Normal (blocked Davidson)
   ISPIN = 1
   INIWAV = 1
   ISTART = 0
   ICHARG = 2
   LWAVE = .FALSE.
   LCHARG = .FALSE.
   ADDGRID = .FALSE.
   ISMEAR = 1
   SIGMA = 0.2
   LREAL = Auto
   LSCALAPACK = .FALSE.
   RWIGS = 1.11 0.73 0.32 0.75 0.72

 POTCAR:    PAW_PBE Si 05Jan2001                  
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE N 08Apr2002                   
 POTCAR:    PAW_PBE F 08Apr2002                   
 POTCAR:    PAW_PBE Si 05Jan2001                  
  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
 
 POTCAR:    PAW_PBE O 08Apr2002                   
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom 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
 
 POTCAR:    PAW_PBE H 15Jun2001                   
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW_PBE N 08Apr2002                   
  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
 
 POTCAR:    PAW_PBE F 08Apr2002                   
  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         = 19.84
 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry 
 Optimized for a Real-space Cutoff    1.23 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      7    10.119   159.560    0.56E-04    0.22E-03    0.45E-07
   0      7    10.119   115.863    0.56E-04    0.21E-03    0.45E-07
   1      7    10.119    88.339    0.34E-03    0.49E-03    0.11E-06
   1      7    10.119    48.592    0.33E-03    0.48E-03    0.11E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 24.76
 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry 
 Optimized for a Real-space Cutoff    1.38 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8    10.150    20.381    0.22E-03    0.32E-03    0.29E-06
   0      8    10.150    15.268    0.23E-03    0.35E-03    0.30E-06
   1      8    10.150     5.964    0.46E-03    0.53E-03    0.21E-06
   1      8    10.150     5.382    0.38E-03    0.45E-03    0.19E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 34.20
 optimisation between [QCUT,QGAM] = [  9.92, 20.18] = [ 27.55,114.04] Ry 
 Optimized for a Real-space Cutoff    1.26 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8     9.919    19.460    0.50E-03    0.23E-03    0.29E-06
   0      8     9.919    12.209    0.48E-03    0.23E-03    0.28E-06
   1      7     9.919     4.655    0.17E-03    0.75E-03    0.30E-06
 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    1.65 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0     10    10.053    79.467    0.76E-04    0.72E-04    0.56E-06
   0     10    10.053    66.151    0.76E-04    0.72E-04    0.55E-06
   1     10    10.053     8.350    0.25E-03    0.92E-03    0.41E-05
   1     10    10.053     5.531    0.27E-03    0.10E-02    0.45E-05
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 24.76
 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry 
 Optimized for a Real-space Cutoff    1.38 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8    10.150    14.049    0.15E-03    0.22E-03    0.24E-06
   0      8    10.150     8.945    0.21E-03    0.31E-03    0.30E-06
   1      8    10.150     7.086    0.42E-03    0.48E-03    0.23E-06
   1      8    10.150     6.747    0.37E-03    0.43E-03    0.21E-06
  PAW_PBE Si 05Jan2001                  :
 energy of atom  1       EATOM= -103.0669
 kinetic energy error for atom=    0.0012 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  2       EATOM= -432.3788
 kinetic energy error for atom=    0.1156 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  3       EATOM=  -12.4884
 kinetic energy error for atom=    0.0098 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  4       EATOM= -264.5486
 kinetic energy error for atom=    0.0736 (will be added to EATOM!!)
  PAW_PBE F 08Apr2002                   :
 energy of atom  5       EATOM= -659.6475
 kinetic energy error for atom=    0.1978 (will be added to EATOM!!)
 
 
 POSCAR: No title
  positions in direct lattice
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.848  0.307  0.063-  13 2.36   3 2.38  24 2.38  19 2.38
   2  0.849  0.385  0.445-  12 2.35   4 2.36  25 2.36  18 2.37
   3  0.098  0.307  0.193-   4 2.36   1 2.38  22 2.38  10 2.38
   4  0.098  0.383  0.318-   9 2.34   2 2.36   3 2.36  23 2.36
   5  0.855  0.541  0.436-  51 1.66   6 2.35  27 2.36  18 2.39
   6  0.103  0.537  0.308-  44 1.68  26 2.35   5 2.35   9 2.36
   7  0.850  0.459  0.065-  13 2.34  16 2.36  30 2.36   9 2.36
   8  0.845  0.229  0.442-  53 1.69  10 2.36  31 2.37  12 2.39
   9  0.099  0.458  0.193-   4 2.34   6 2.36  28 2.36   7 2.36
  10  0.095  0.228  0.314-  46 1.69   8 2.36  29 2.36   3 2.38
  11  0.338  0.656  0.525-  76 1.59  78 1.62  43 1.63  74 1.68
  12  0.848  0.308  0.564-   2 2.35  34 2.37  14 2.37   8 2.39
  13  0.849  0.383  0.939-   7 2.34  35 2.36   1 2.36  15 2.36
  14  0.099  0.308  0.694-  15 2.36  32 2.37  12 2.37  21 2.39
  15  0.099  0.386  0.812-  14 2.36  33 2.36  13 2.36  20 2.38
  16  0.850  0.537  0.949-  55 1.68  17 2.35  37 2.36   7 2.36
  17  0.100  0.541  0.823-  48 1.66  16 2.35  36 2.35  20 2.39
  18  0.850  0.464  0.563-   2 2.37  20 2.37  40 2.38   5 2.39
  19  0.845  0.228  0.943-  57 1.69  41 2.36  21 2.36   1 2.38
  20  0.099  0.465  0.693-  18 2.37  38 2.38  15 2.38  17 2.39
  21  0.095  0.229  0.815-  50 1.69  39 2.36  19 2.36  14 2.39
  22  0.348  0.307  0.063-  33 2.36  24 2.38   3 2.38  39 2.38
  23  0.348  0.385  0.445-  32 2.36   4 2.36  25 2.36  38 2.37
  24  0.598  0.307  0.193-  25 2.36  22 2.38   1 2.38  31 2.38
  25  0.599  0.383  0.318-  30 2.34  24 2.36   2 2.36  23 2.36
  26  0.355  0.539  0.432-  43 1.65  27 2.35   6 2.35  38 2.38
  27  0.606  0.538  0.308-  52 1.68  26 2.35   5 2.36  30 2.36
  28  0.350  0.458  0.066-  33 2.34  36 2.35   9 2.36  30 2.37
  29  0.345  0.229  0.442-  45 1.69  31 2.36  10 2.36  32 2.39
  30  0.601  0.459  0.193-  25 2.34  27 2.36   7 2.36  28 2.37
  31  0.595  0.228  0.314-  54 1.69  29 2.36   8 2.37  24 2.38
  32  0.348  0.307  0.564-  23 2.36  14 2.37  34 2.37  29 2.39
  33  0.349  0.383  0.939-  28 2.34  22 2.36  15 2.36  35 2.36
  34  0.598  0.308  0.693-  35 2.36  12 2.37  32 2.37  41 2.39
  35  0.599  0.386  0.812-  34 2.36  13 2.36  33 2.36  40 2.37
  36  0.348  0.537  0.951-  47 1.68  37 2.35  28 2.35  17 2.35
  37  0.597  0.539  0.825-  56 1.65  36 2.35  16 2.36  40 2.38
  38  0.349  0.464  0.564-  23 2.37  40 2.37  20 2.38  26 2.38
  39  0.345  0.228  0.943-  49 1.69  21 2.36  41 2.36  22 2.38
  40  0.600  0.464  0.692-  35 2.37  38 2.37  18 2.38  37 2.38
  41  0.595  0.229  0.815-  58 1.69  19 2.36  39 2.36  34 2.39
  42  0.601  0.658  0.743-  77 1.60  75 1.61  56 1.63  74 1.69
  43  0.358  0.592  0.520-  11 1.63  26 1.65
  44  0.112  0.590  0.212-  59 1.01   6 1.68
  45  0.334  0.178  0.541-  68 1.01  29 1.69
  46  0.084  0.177  0.216-  61 1.00  10 1.69
  47  0.362  0.589  0.046-  62 1.01  36 1.68
  48  0.121  0.598  0.748-  63 0.98  17 1.66
  49  0.334  0.177  0.041-  71 1.00  39 1.69
  50  0.084  0.178  0.715-  65 1.01  21 1.69
  51  0.848  0.595  0.522-  66 0.98   5 1.66
  52  0.614  0.590  0.211-  67 1.01  27 1.68
  53  0.834  0.178  0.542-  60 1.01   8 1.69
  54  0.584  0.177  0.216-  69 1.00  31 1.69
  55  0.862  0.590  0.044-  70 1.01  16 1.68
  56  0.594  0.594  0.743-  42 1.63  37 1.65
  57  0.834  0.177  0.041-  64 1.00  19 1.69
  58  0.584  0.178  0.715-  72 1.01  41 1.69
  59  0.012  0.593  0.152-  44 1.01
  60  0.933  0.175  0.602-  53 1.01
  61  0.183  0.173  0.156-  46 1.00
  62  0.262  0.593  0.106-  47 1.01
  63  0.023  0.622  0.738-  48 0.98
  64  0.933  0.173  0.101-  57 1.00
  65  0.183  0.175  0.655-  50 1.01
  66  0.942  0.621  0.520-  51 0.98
  67  0.513  0.593  0.152-  52 1.01
  68  0.433  0.174  0.602-  45 1.01
  69  0.683  0.173  0.156-  54 1.00
  70  0.762  0.594  0.105-  55 1.01
  71  0.433  0.173  0.101-  49 1.00
  72  0.683  0.175  0.655-  58 1.01
  73  0.455  0.724  0.641-  74 1.04
  74  0.460  0.683  0.638-  73 1.04  11 1.68  42 1.69
  75  0.802  0.674  0.721-  42 1.61
  76  0.376  0.680  0.392-  11 1.59
  77  0.561  0.681  0.877-  42 1.60
  78  0.132  0.669  0.543-  11 1.62
  79  0.438  0.792  0.656-  80 1.64
  80  0.573  0.782  0.541-  79 1.64
 
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     7.6631000000
 B/A-ratio  =     1.4142135689
 C/A-ratio  =     3.3049549138
  
  Lattice vectors:
  
 A1 = (  -7.6631000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000,  10.8372600000)
 A3 = (   0.0000000000,  25.3262000000,   0.0000000000)


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

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


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

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 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 :    2103.2651

  direct lattice vectors                    reciprocal lattice vectors
     7.663100000  0.000000000  0.000000000     0.130495491  0.000000000  0.000000000
     0.000000000 25.326200000  0.000000000     0.000000000  0.039484802  0.000000000
     0.000000000  0.000000000 10.837260000     0.000000000  0.000000000  0.092274246

  length of vectors
     7.663100000 25.326200000 10.837260000     0.130495491  0.039484802  0.092274246

  position of ions in fractional coordinates (direct lattice)
     0.848217320  0.306921220  0.063213080
     0.848518180  0.385146910  0.444831320
     0.098077150  0.306871230  0.193048990
     0.098309180  0.383136810  0.317875690
     0.854668190  0.540951010  0.435615450
     0.103169280  0.537348180  0.308178750
     0.849939730  0.458511030  0.064759740
     0.844668230  0.229108430  0.442051900
     0.099465880  0.458411420  0.193081790
     0.094611750  0.228394370  0.314144390
     0.337620180  0.656429440  0.525099650
     0.848455870  0.307531140  0.564456520
     0.849145660  0.383449390  0.939073620
     0.098531140  0.307863640  0.693514030
     0.099304520  0.385981790  0.812162590
     0.850180450  0.537252720  0.948647750
     0.100049590  0.541220060  0.823148000
     0.850075440  0.464033050  0.562841780
     0.844721440  0.228337110  0.942648230
     0.098867950  0.464842220  0.693230410
     0.094786590  0.229155430  0.814984920
     0.348041700  0.306891930  0.063247160
     0.348499460  0.385122290  0.444644960
     0.598114680  0.306847990  0.192885400
     0.598727850  0.383080380  0.317763600
     0.354928310  0.538832140  0.432436990
     0.606128360  0.537647020  0.307963790
     0.349647190  0.458165500  0.066107680
     0.344716660  0.228987730  0.441974250
     0.600565730  0.458556780  0.193208670
     0.594685320  0.228430920  0.314068720
     0.348366180  0.307465730  0.564272420
     0.349032120  0.383440900  0.939422730
     0.598359370  0.307718970  0.693416410
     0.598987600  0.385621470  0.812275620
     0.347869750  0.536567450  0.950773040
     0.597017450  0.538719470  0.825085310
     0.348996300  0.463594210  0.563559520
     0.344696830  0.228312080  0.942738570
     0.599640810  0.463871870  0.692179620
     0.594691810  0.229110440  0.814961450
     0.600684500  0.657871860  0.742807050
     0.358327260  0.592479630  0.519545350
     0.111527020  0.589690910  0.212396200
     0.333826970  0.177740810  0.541320260
     0.083579180  0.176714040  0.216012770
     0.361897330  0.588715380  0.046364300
     0.121295890  0.597733650  0.747689660
     0.333667550  0.176707770  0.041053820
     0.083852640  0.178225280  0.714759100
     0.848119590  0.594877360  0.522075130
     0.613872600  0.589526420  0.211208190
     0.833696020  0.177937840  0.541582510
     0.583781130  0.176746220  0.215959980
     0.861662840  0.589519480  0.044408800
     0.593709670  0.593720340  0.743475890
     0.833805410  0.176754540  0.041015510
     0.583739250  0.178134030  0.714892810
     0.011802960  0.593157570  0.151986350
     0.932962330  0.174686640  0.601763530
     0.182568790  0.173275670  0.155829660
     0.262011570  0.593368520  0.106054370
     0.022994490  0.622091830  0.737675920
     0.932723820  0.173361520  0.101293290
     0.183202400  0.174828610  0.654692660
     0.941793250  0.621160010  0.519505480
     0.512850220  0.593311260  0.151865900
     0.432997710  0.174459160  0.601548530
     0.682714630  0.173332080  0.155723750
     0.761935500  0.593645510  0.104884900
     0.432634870  0.173298880  0.101270950
     0.683065400  0.174813540  0.654780050
     0.454655190  0.724026640  0.640570750
     0.460249960  0.682864170  0.638165370
     0.801840040  0.673810210  0.721304780
     0.375599180  0.680326530  0.391800100
     0.560670260  0.680729650  0.877043580
     0.131882030  0.669142010  0.543167560
     0.437966790  0.792243920  0.656245810
     0.572779210  0.781522890  0.540916280

  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

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

 
 
 KPOINTS: Automatic mesh                          

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    2    1    2

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.065247746  0.000000000  0.000000000     0.500000000  0.000000000  0.000000000
     0.000000000  0.039484802  0.000000000     0.000000000  1.000000000  0.000000000
     0.000000000  0.000000000  0.046137123     0.000000000  0.000000000  0.500000000

  Length of vectors
     0.065247746  0.039484802  0.046137123

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

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      4 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.500000  0.000000  0.000000      1.000000
  0.000000  0.000000  0.500000      1.000000
  0.500000  0.000000  0.500000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.065248  0.000000  0.000000      1.000000
  0.000000  0.000000  0.046137      1.000000
  0.065248  0.000000  0.046137      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      4   k-points in BZ     NKDIM =      4   number of bands    NBANDS=    204
   number of dos      NEDOS =    301   number of ions     NIONS =     80
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = 272160
   max r-space proj   IRMAX =   2477   max aug-charges    IRDMAX=   4525
   dimension x,y,z NGX =    40 NGY =  126 NGZ =   54
   dimension x,y,z NGXF=    80 NGYF=  252 NGZF=  108
   support grid    NGXF=    80 NGYF=  252 NGZF=  108
   ions per type =              42  16  15   1   6
   NGX,Y,Z   is equivalent  to a cutoff of   8.68,  8.27,  8.28 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  17.36, 16.54, 16.57 a.u.

 SYSTEM =  No title                                
 POSCAR =  No title                                

 Startparameter for this run:
   NWRITE =      1    write-flag & timer
   PREC   = normal    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  400.0 eV  29.40 Ry    5.42 a.u.  12.50 41.30 17.67*2*pi/ulx,y,z
   ENINI  =  400.0     initial cutoff
   ENAUG  =  627.1 eV  augmentation charge cutoff
   NELM   =    200;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-04   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=      1    Vosko Wilk Nusair interpolation
   ROPT   =   -0.00050  -0.00050  -0.00050  -0.00050
   ROPT   =   -0.00050
 Ionic relaxation
   EDIFFG = -.2E-01   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=  -0.134E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  28.09 16.00  1.00 14.00 19.00
  Ionic Valenz
   ZVAL   =   4.00  6.00  1.00  5.00  7.00
  Atomic Wigner-Seitz radii
   RWIGS  =   1.11  0.73  0.32  0.75  0.72
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00  1.00
   NELECT =     326.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     1;   SIGMA  =   0.20  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.12E-07  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      26.29       177.42
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.879392  1.661811 10.521806  0.773331
  Thomas-Fermi vector in A             =   1.999610
 
 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

 Exchange correlation treatment:
   GGA     =    --    GGA type
   LEXCH   =     8    internal setting for exchange type
   VOSKOWN=      1    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

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



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


 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           41
 real space projection scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Methfessel and Paxton  Order N= 1 SIGMA  =   0.20


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


  energy-cutoff  :      400.00
  volume of cell :     2103.27
      direct lattice vectors                 reciprocal lattice vectors
     7.663100000  0.000000000  0.000000000     0.130495491  0.000000000  0.000000000
     0.000000000 25.326200000  0.000000000     0.000000000  0.039484802  0.000000000
     0.000000000  0.000000000 10.837260000     0.000000000  0.000000000  0.092274246

  length of vectors
     7.663100000 25.326200000 10.837260000     0.130495491  0.039484802  0.092274246


 
 k-points in units of 2pi/SCALE and weight: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.250
   0.06524775  0.00000000  0.00000000       0.250
   0.00000000  0.00000000  0.04613712       0.250
   0.06524775  0.00000000  0.04613712       0.250
 
 k-points in reciprocal lattice and weights: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.250
   0.50000000  0.00000000  0.00000000       0.250
   0.00000000  0.00000000  0.50000000       0.250
   0.50000000  0.00000000  0.50000000       0.250
 
 position of ions in fractional coordinates (direct lattice) 
   0.84821732  0.30692122  0.06321308
   0.84851818  0.38514691  0.44483132
   0.09807715  0.30687123  0.19304899
   0.09830918  0.38313681  0.31787569
   0.85466819  0.54095101  0.43561545
   0.10316928  0.53734818  0.30817875
   0.84993973  0.45851103  0.06475974
   0.84466823  0.22910843  0.44205190
   0.09946588  0.45841142  0.19308179
   0.09461175  0.22839437  0.31414439
   0.33762018  0.65642944  0.52509965
   0.84845587  0.30753114  0.56445652
   0.84914566  0.38344939  0.93907362
   0.09853114  0.30786364  0.69351403
   0.09930452  0.38598179  0.81216259
   0.85018045  0.53725272  0.94864775
   0.10004959  0.54122006  0.82314800
   0.85007544  0.46403305  0.56284178
   0.84472144  0.22833711  0.94264823
   0.09886795  0.46484222  0.69323041
   0.09478659  0.22915543  0.81498492
   0.34804170  0.30689193  0.06324716
   0.34849946  0.38512229  0.44464496
   0.59811468  0.30684799  0.19288540
   0.59872785  0.38308038  0.31776360
   0.35492831  0.53883214  0.43243699
   0.60612836  0.53764702  0.30796379
   0.34964719  0.45816550  0.06610768
   0.34471666  0.22898773  0.44197425
   0.60056573  0.45855678  0.19320867
   0.59468532  0.22843092  0.31406872
   0.34836618  0.30746573  0.56427242
   0.34903212  0.38344090  0.93942273
   0.59835937  0.30771897  0.69341641
   0.59898760  0.38562147  0.81227562
   0.34786975  0.53656745  0.95077304
   0.59701745  0.53871947  0.82508531
   0.34899630  0.46359421  0.56355952
   0.34469683  0.22831208  0.94273857
   0.59964081  0.46387187  0.69217962
   0.59469181  0.22911044  0.81496145
   0.60068450  0.65787186  0.74280705
   0.35832726  0.59247963  0.51954535
   0.11152702  0.58969091  0.21239620
   0.33382697  0.17774081  0.54132026
   0.08357918  0.17671404  0.21601277
   0.36189733  0.58871538  0.04636430
   0.12129589  0.59773365  0.74768966
   0.33366755  0.17670777  0.04105382
   0.08385264  0.17822528  0.71475910
   0.84811959  0.59487736  0.52207513
   0.61387260  0.58952642  0.21120819
   0.83369602  0.17793784  0.54158251
   0.58378113  0.17674622  0.21595998
   0.86166284  0.58951948  0.04440880
   0.59370967  0.59372034  0.74347589
   0.83380541  0.17675454  0.04101551
   0.58373925  0.17813403  0.71489281
   0.01180296  0.59315757  0.15198635
   0.93296233  0.17468664  0.60176353
   0.18256879  0.17327567  0.15582966
   0.26201157  0.59336852  0.10605437
   0.02299449  0.62209183  0.73767592
   0.93272382  0.17336152  0.10129329
   0.18320240  0.17482861  0.65469266
   0.94179325  0.62116001  0.51950548
   0.51285022  0.59331126  0.15186590
   0.43299771  0.17445916  0.60154853
   0.68271463  0.17333208  0.15572375
   0.76193550  0.59364551  0.10488490
   0.43263487  0.17329888  0.10127095
   0.68306540  0.17481354  0.65478005
   0.45465519  0.72402664  0.64057075
   0.46024996  0.68286417  0.63816537
   0.80184004  0.67381021  0.72130478
   0.37559918  0.68032653  0.39180010
   0.56067026  0.68072965  0.87704358
   0.13188203  0.66914201  0.54316756
   0.43796679  0.79224392  0.65624581
   0.57277921  0.78152289  0.54091628
 
 position of ions in cartesian coordinates  (Angst):
   6.49997414  7.77314820  0.68505658
   6.50227967  9.75430767  4.82075267
   0.75157501  7.77188215  2.09212210
   0.75335308  9.70339948  3.44490150
   6.54940781 13.70023347  4.72087789
   0.79059651 13.60898748  3.33981324
   6.51317314 11.61234205  0.70181814
   6.47277711  5.80244592  4.79063137
   0.76221699 11.60981931  2.09247756
   0.72501930  5.78436149  3.40446443
   2.58721720 16.62486328  5.69064143
   6.50180218  7.78859516  6.11716207
   6.50708811  9.71131594 10.17698498
   0.75505398  7.79701612  7.51579186
   0.76098047  9.77545201  8.80161715
   6.51501781 13.60656984 10.28074232
   0.76669001 13.70704748  8.92066889
   6.51421310 11.75219383  6.09966271
   6.47318487  5.78291132 10.21572396
   0.75763499 11.77268703  7.51271819
   0.72635912  5.80363625  8.83220347
   2.66707835  7.77240640  0.68542592
   2.67058621  9.75368414  4.81873304
   4.58341260  7.77129356  2.09034923
   4.58811139  9.70197032  3.44368675
   2.71985113 13.64657054  4.68643209
   4.64482224 13.61655596  3.33748366
   2.67938138 11.60359109  0.71642612
   2.64159824  5.79938905  4.78978986
   4.60219525 11.61350072  2.09385259
   4.55713308  5.78528717  3.40364438
   2.66956487  7.78693857  6.11516693
   2.67466804  9.71110092 10.18076837
   4.58528769  7.79335218  7.51473392
   4.59010188  9.76632647  8.80284209
   2.66576068 13.58921455 10.30377464
   4.57500442 13.64371704  8.94166403
   2.67439355 11.74107968  6.10744104
   2.64144628  5.78227740 10.21670300
   4.59510749 11.74811175  7.50133051
   4.55718281  5.80249683  8.83194912
   4.60310539 16.66139430  8.04999313
   2.74589763 15.00525761  5.63044804
   0.85464271 14.93462992  2.30179284
   2.55814945  4.50149930  5.86642840
   0.64047561  4.47549512  2.34098655
   2.77325543 14.90992346  0.50246197
   0.92950253 15.13832197  8.10290724
   2.55692780  4.47533632  0.44491092
   0.64257117  4.51376909  7.74603020
   6.49922523 15.06598299  5.65786392
   4.70416712 14.93046402  2.28891807
   6.38869597  4.50648932  5.86927047
   4.47357318  4.47631012  2.34041445
   6.60300851 14.93028825  0.48126971
   4.54965657 15.03668007  8.05724152
   6.38953424  4.47652083  0.44449575
   4.47325225  4.51145807  7.74747925
   0.09044726 15.02242725  1.64711559
   7.14938363  4.42414878  6.52146783
   1.39904289  4.38841427  1.68876654
   2.00782086 15.02776981  1.14933878
   0.17620908 15.75522210  7.99438574
   7.14755591  4.39058853  1.09774172
   1.40389831  4.42774434  7.09507458
   7.21705585 15.73162265  5.63001596
   3.93002252 15.02631963  1.64581024
   3.31810475  4.41838758  6.51913782
   5.23171048  4.38984292  1.68761877
   5.83878793 15.03478492  1.13666493
   3.31532427  4.38900209  1.09749962
   5.23439847  4.42736268  7.09602164
   3.48406819 18.33684349  6.94203177
   3.52694147 17.29435454  6.91596404
   6.14458041 17.06505214  7.81696744
   2.87825408 17.23008576  4.24603955
   4.29647227 17.24029526  9.50474931
   1.01062518 16.94682437  5.88644807
   3.35618331 20.06452797  7.11190647
   4.38926436 19.79300502  5.86205036
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   38281
 k-point  2 :   0.5000 0.0000 0.0000  plane waves:   38132
 k-point  3 :   0.0000 0.0000 0.5000  plane waves:   38176
 k-point  4 :   0.5000 0.0000 0.5000  plane waves:   38184

 maximum and minimum number of plane-waves per node :     38281    38132

 maximum number of plane-waves:     38281
 maximum index in each direction: 
   IXMAX=   12   IYMAX=   41   IZMAX=   17
   IXMIN=  -12   IYMIN=  -41   IZMIN=  -18

 The following grids will avoid any aliasing or wrap around errors in the Hartre
 e energy
  - symmetry arguments have not been applied
  - exchange correlation energies might require even more grid points
  - we recommend to set PREC=Normal or Accurate and rely on VASP defaults
 WARNING: aliasing errors must be expected set NGX to    50 to avoid them
 WARNING: aliasing errors must be expected set NGY to   168 to avoid them
 WARNING: aliasing errors must be expected set NGZ to    72 to avoid them

 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   810205. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       9190. kBytes
   fftplans  :      75476. kBytes
   grid      :     187729. kBytes
   one-center:        245. kBytes
   wavefun   :     507565. kBytes
 
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 25   NGY = 83   NGZ = 35
  (NGX  = 80   NGY  =252   NGZ  =108)
  gives a total of  72625 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     326.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for non-local projection operator         2343
 Maximum index for augmentation-charges         4212 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.138
 Maximum number of real-space cells 4x 2x 3
 Maximum number of reciprocal cells 2x 5x 2



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



 eigenvalue-minimisations  :  1696
 total energy-change (2. order) : 0.2097213E+04  (-0.1159970E+05)
 number of electron     326.0000000 magnetization 
 augmentation part      326.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     22056.72869157
  -Hartree energ DENC   =    -36239.33143976
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       333.79703113
  PAW double counting   =     12718.18122056   -12039.97574188
  entropy T*S    EENTRO =         0.02648152
  eigenvalues    EBANDS =      -530.09484613
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      2097.21327121 eV

  energy without entropy =     2097.18678969  energy(sigma->0) =     2097.20444404


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




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



 eigenvalue-minimisations  :  2160
 total energy-change (2. order) :-0.2238110E+04  (-0.2151480E+04)
 number of electron     326.0000000 magnetization 
 augmentation part      326.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     22056.72869157
  -Hartree energ DENC   =    -36239.33143976
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       333.79703113
  PAW double counting   =     12718.18122056   -12039.97574188
  entropy T*S    EENTRO =         0.00397373
  eigenvalues    EBANDS =     -2768.18184522
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -140.89623567 eV

  energy without entropy =     -140.90020940  energy(sigma->0) =     -140.89756024


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




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



 eigenvalue-minimisations  :  1896
 total energy-change (2. order) :-0.3211086E+03  (-0.3174334E+03)
 number of electron     326.0000000 magnetization 
 augmentation part      326.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     22056.72869157
  -Hartree energ DENC   =    -36239.33143976
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       333.79703113
  PAW double counting   =     12718.18122056   -12039.97574188
  entropy T*S    EENTRO =         0.00631679
  eigenvalues    EBANDS =     -3089.29280168
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -462.00484908 eV

  energy without entropy =     -462.01116586  energy(sigma->0) =     -462.00695467


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




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



 eigenvalue-minimisations  :  1952
 total energy-change (2. order) :-0.1360188E+02  (-0.1339993E+02)
 number of electron     326.0000000 magnetization 
 augmentation part      326.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     22056.72869157
  -Hartree energ DENC   =    -36239.33143976
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       333.79703113
  PAW double counting   =     12718.18122056   -12039.97574188
  entropy T*S    EENTRO =        -0.02784439
  eigenvalues    EBANDS =     -3102.86052453
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -475.60673310 eV

  energy without entropy =     -475.57888871  energy(sigma->0) =     -475.59745163


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




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



 eigenvalue-minimisations  :  2112
 total energy-change (2. order) :-0.5050849E+00  (-0.5047019E+00)
 number of electron     325.9999683 magnetization 
 augmentation part       12.3509346 magnetization 

 Broyden mixing:
  rms(total) = 0.43414E+01    rms(broyden)= 0.43384E+01
  rms(prec ) = 0.45470E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     22056.72869157
  -Hartree energ DENC   =    -36239.33143976
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       333.79703113
  PAW double counting   =     12718.18122056   -12039.97574188
  entropy T*S    EENTRO =        -0.02882476
  eigenvalues    EBANDS =     -3103.36462904
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.11181798 eV

  energy without entropy =     -476.08299322  energy(sigma->0) =     -476.10220973


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




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



 eigenvalue-minimisations  :  2040
 total energy-change (2. order) : 0.1933300E+02  (-0.1952402E+02)
 number of electron     325.9999702 magnetization 
 augmentation part        7.8808912 magnetization 

 Broyden mixing:
  rms(total) = 0.41013E+01    rms(broyden)= 0.40994E+01
  rms(prec ) = 0.45003E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5413
  0.5413

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     22056.72869157
  -Hartree energ DENC   =    -36626.19268622
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       364.11364572
  PAW double counting   =     19967.21413329   -19298.83786852
  entropy T*S    EENTRO =         0.01918740
  eigenvalues    EBANDS =     -2717.70579552
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -456.77881807 eV

  energy without entropy =     -456.79800547  energy(sigma->0) =     -456.78521387


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




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



 eigenvalue-minimisations  :  1776
 total energy-change (2. order) : 0.4580765E+01  (-0.4225096E+01)
 number of electron     325.9999722 magnetization 
 augmentation part        9.5999262 magnetization 

 Broyden mixing:
  rms(total) = 0.21870E+01    rms(broyden)= 0.21845E+01
  rms(prec ) = 0.23283E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7639
  1.1629  0.3649

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     22056.72869157
  -Hartree energ DENC   =    -36664.97962184
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       362.52687884
  PAW double counting   =     23604.65015716   -22934.23209287
  entropy T*S    EENTRO =        -0.02169041
  eigenvalues    EBANDS =     -2674.75224977
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -452.19805312 eV

  energy without entropy =     -452.17636271  energy(sigma->0) =     -452.19082298


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




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



 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.6842861E+01  (-0.9918291E+00)
 number of electron     325.9999720 magnetization 
 augmentation part        9.3822122 magnetization 

 Broyden mixing:
  rms(total) = 0.10607E+01    rms(broyden)= 0.10584E+01
  rms(prec ) = 0.11240E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0150
  0.3833  0.9538  1.7078

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     22056.72869157
  -Hartree energ DENC   =    -36709.76103276
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       367.37601011
  PAW double counting   =     29124.42116286   -28454.92664869
  entropy T*S    EENTRO =        -0.07348215
  eigenvalues    EBANDS =     -2627.00176723
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -445.35519209 eV

  energy without entropy =     -445.28170994  energy(sigma->0) =     -445.33069804


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




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



 eigenvalue-minimisations  :  1944
 total energy-change (2. order) :-0.1489843E+00  (-0.1283433E+01)
 number of electron     325.9999734 magnetization 
 augmentation part        8.9440993 magnetization 

 Broyden mixing:
  rms(total) = 0.91168E+00    rms(broyden)= 0.90496E+00
  rms(prec ) = 0.94472E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9121
  1.6920  0.9643  0.4091  0.5828

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     22056.72869157
  -Hartree energ DENC   =    -36738.38065868
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       372.09901794
  PAW double counting   =     33743.00665762   -33074.14089344
  entropy T*S    EENTRO =         0.00321274
  eigenvalues    EBANDS =     -2602.70207830
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -445.50417635 eV

  energy without entropy =     -445.50738908  energy(sigma->0) =     -445.50524726


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




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



 eigenvalue-minimisations  :  1872
 total energy-change (2. order) : 0.7396981E+00  (-0.9466445E-01)
 number of electron     325.9999726 magnetization 
 augmentation part        8.9501323 magnetization 

 Broyden mixing:
  rms(total) = 0.67901E+00    rms(broyden)= 0.67850E+00
  rms(prec ) = 0.71414E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1945
  1.9870  1.9870  0.9932  0.3928  0.6126

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     22056.72869157
  -Hartree energ DENC   =    -36744.98610616
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       372.55597792
  PAW double counting   =     34145.97431270   -33476.86186826
  entropy T*S    EENTRO =         0.00326325
  eigenvalues    EBANDS =     -2596.06062352
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -444.76447829 eV

  energy without entropy =     -444.76774155  energy(sigma->0) =     -444.76556604


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




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



 eigenvalue-minimisations  :  2104
 total energy-change (2. order) :-0.1644187E+01  (-0.2229968E+01)
 number of electron     325.9999720 magnetization 
 augmentation part        9.7506642 magnetization 

 Broyden mixing:
  rms(total) = 0.13861E+01    rms(broyden)= 0.13761E+01
  rms(prec ) = 0.15160E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9865
  2.1896  1.0856  1.0856  0.3814  0.5884  0.5884

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     22056.72869157
  -Hartree energ DENC   =    -36762.01444733
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       372.91972434
  PAW double counting   =     34272.15762071   -33602.32656819
  entropy T*S    EENTRO =        -0.00879572
  eigenvalues    EBANDS =     -2581.74676492
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -446.40866534 eV

  energy without entropy =     -446.39986961  energy(sigma->0) =     -446.40573343


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




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



 eigenvalue-minimisations  :  2016
 total energy-change (2. order) : 0.2223427E+01  (-0.1074763E+00)
 number of electron     325.9999726 magnetization 
 augmentation part        9.1392551 magnetization 

 Broyden mixing:
  rms(total) = 0.14792E+00    rms(broyden)= 0.10107E+00
  rms(prec ) = 0.10777E+00
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9878
  2.3943  1.1530  1.1530  0.7767  0.3743  0.5317  0.5317

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     22056.72869157
  -Hartree energ DENC   =    -36760.91201806
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       374.05930998
  PAW double counting   =     35062.73822924   -34393.28814817
  entropy T*S    EENTRO =        -0.02847523
  eigenvalues    EBANDS =     -2581.36470211
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -444.18523858 eV

  energy without entropy =     -444.15676335  energy(sigma->0) =     -444.17574683


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




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



 eigenvalue-minimisations  :  1880
 total energy-change (2. order) :-0.1648301E+00  (-0.2277839E-01)
 number of electron     325.9999726 magnetization 
 augmentation part        9.1592476 magnetization 

 Broyden mixing:
  rms(total) = 0.62179E-01    rms(broyden)= 0.61337E-01
  rms(prec ) = 0.67448E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9484
  2.2985  1.5193  0.8231  0.7781  0.7781  0.5092  0.5092  0.3720

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     22056.72869157
  -Hartree energ DENC   =    -36766.00993082
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       374.27380800
  PAW double counting   =     35226.48204611   -34557.02105614
  entropy T*S    EENTRO =        -0.01835151
  eigenvalues    EBANDS =     -2576.66715008
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -444.35006866 eV

  energy without entropy =     -444.33171715  energy(sigma->0) =     -444.34395149


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




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



 eigenvalue-minimisations  :  2152
 total energy-change (2. order) :-0.5867034E-02  (-0.1140419E-02)
 number of electron     325.9999726 magnetization 
 augmentation part        9.1510302 magnetization 

 Broyden mixing:
  rms(total) = 0.40955E-01    rms(broyden)= 0.40694E-01
  rms(prec ) = 0.43516E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1075
  2.4054  2.4054  0.9775  0.9775  0.8870  0.8870  0.5271  0.5271  0.3736

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     22056.72869157
  -Hartree energ DENC   =    -36766.17436732
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       374.24773850
  PAW double counting   =     35133.10249097   -34463.61101981
  entropy T*S    EENTRO =        -0.01814378
  eigenvalues    EBANDS =     -2576.51320003
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -444.35593569 eV

  energy without entropy =     -444.33779192  energy(sigma->0) =     -444.34988777


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




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



 eigenvalue-minimisations  :  1904
 total energy-change (2. order) :-0.7502414E-02  (-0.9949165E-03)
 number of electron     325.9999726 magnetization 
 augmentation part        9.1628420 magnetization 

 Broyden mixing:
  rms(total) = 0.41533E-01    rms(broyden)= 0.41480E-01
  rms(prec ) = 0.46660E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1191
  2.5349  2.5349  1.1556  1.1556  0.8287  0.7790  0.7790  0.5252  0.5252  0.3734

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     22056.72869157
  -Hartree energ DENC   =    -36768.79425066
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       374.32623457
  PAW double counting   =     34969.62909988   -34300.06439667
  entropy T*S    EENTRO =        -0.02040937
  eigenvalues    EBANDS =     -2574.05028163
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -444.36343811 eV

  energy without entropy =     -444.34302874  energy(sigma->0) =     -444.35663498


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




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



 eigenvalue-minimisations  :  1936
 total energy-change (2. order) :-0.3081369E-03  (-0.3497116E-03)
 number of electron     325.9999726 magnetization 
 augmentation part        9.1408586 magnetization 

 Broyden mixing:
  rms(total) = 0.17940E-01    rms(broyden)= 0.17240E-01
  rms(prec ) = 0.19114E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0583
  2.5688  2.5688  1.1573  1.1573  0.8086  0.8086  0.7505  0.5303  0.5303  0.3715
  0.3893

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     22056.72869157
  -Hartree energ DENC   =    -36769.48175845
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       374.37148829
  PAW double counting   =     34956.31602452   -34286.75518063
  entropy T*S    EENTRO =        -0.01896526
  eigenvalues    EBANDS =     -2573.40592048
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -444.36374624 eV

  energy without entropy =     -444.34478098  energy(sigma->0) =     -444.35742449


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




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



 eigenvalue-minimisations  :  1952
 total energy-change (2. order) :-0.1306280E-02  (-0.7507258E-04)
 number of electron     325.9999726 magnetization 
 augmentation part        9.1436170 magnetization 

 Broyden mixing:
  rms(total) = 0.10254E-01    rms(broyden)= 0.10250E-01
  rms(prec ) = 0.11756E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1196
  2.5344  2.5344  1.6192  1.0427  1.0427  0.9299  0.8208  0.8208  0.6609  0.5280
  0.5280  0.3733

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     22056.72869157
  -Hartree energ DENC   =    -36769.73336599
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       374.37270139
  PAW double counting   =     34941.84867160   -34272.28452526
  entropy T*S    EENTRO =        -0.01865925
  eigenvalues    EBANDS =     -2573.16044078
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -444.36505252 eV

  energy without entropy =     -444.34639327  energy(sigma->0) =     -444.35883277


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




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



 eigenvalue-minimisations  :  2008
 total energy-change (2. order) :-0.1544066E-02  (-0.5330226E-04)
 number of electron     325.9999726 magnetization 
 augmentation part        9.1395553 magnetization 

 Broyden mixing:
  rms(total) = 0.18082E-01    rms(broyden)= 0.18041E-01
  rms(prec ) = 0.19847E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1316
  2.5805  2.5805  1.8297  1.1763  1.1763  0.8164  0.8164  0.9210  0.3732  0.7821
  0.5419  0.5419  0.5745

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     22056.72869157
  -Hartree energ DENC   =    -36770.24894349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       374.39358289
  PAW double counting   =     34943.52178540   -34273.95697192
  entropy T*S    EENTRO =        -0.01940632
  eigenvalues    EBANDS =     -2572.66720892
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -444.36659659 eV

  energy without entropy =     -444.34719027  energy(sigma->0) =     -444.36012782


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




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



 eigenvalue-minimisations  :  1880
 total energy-change (2. order) :-0.1658438E-02  (-0.5343506E-04)
 number of electron     325.9999726 magnetization 
 augmentation part        9.1489857 magnetization 

 Broyden mixing:
  rms(total) = 0.64487E-02    rms(broyden)= 0.62015E-02
  rms(prec ) = 0.75573E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1670
  2.6767  2.6767  2.1103  1.2315  1.2315  0.8845  0.8845  0.8583  0.8583  0.8491
  0.3733  0.6371  0.5330  0.5330

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     22056.72869157
  -Hartree energ DENC   =    -36770.87612019
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       374.39388050
  PAW double counting   =     34928.49073725   -34258.92094384
  entropy T*S    EENTRO =        -0.01840549
  eigenvalues    EBANDS =     -2572.04796904
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -444.36825503 eV

  energy without entropy =     -444.34984954  energy(sigma->0) =     -444.36211986


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




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



 eigenvalue-minimisations  :  1928
 total energy-change (2. order) :-0.1061608E-02  (-0.2236699E-04)
 number of electron     325.9999726 magnetization 
 augmentation part        9.1457629 magnetization 

 Broyden mixing:
  rms(total) = 0.50237E-02    rms(broyden)= 0.49854E-02
  rms(prec ) = 0.57081E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1447
  2.9269  2.3916  1.9573  1.3374  1.3374  1.0959  1.0959  0.8046  0.8046  0.7279
  0.7279  0.3732  0.5336  0.5336  0.5228

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     22056.72869157
  -Hartree energ DENC   =    -36771.21378127
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       374.40242106
  PAW double counting   =     34928.43960297   -34258.87352503
  entropy T*S    EENTRO =        -0.01871315
  eigenvalues    EBANDS =     -2571.71588700
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -444.36931664 eV

  energy without entropy =     -444.35060349  energy(sigma->0) =     -444.36307892


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




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



 eigenvalue-minimisations  :  1912
 total energy-change (2. order) :-0.8310224E-03  (-0.2264077E-04)
 number of electron     325.9999726 magnetization 
 augmentation part        9.1495357 magnetization 

 Broyden mixing:
  rms(total) = 0.62148E-02    rms(broyden)= 0.61684E-02
  rms(prec ) = 0.69936E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1660
  3.2071  2.4330  2.2094  1.1365  1.1365  1.0900  1.0900  0.9780  0.9780  0.8156
  0.8156  0.3732  0.7406  0.5365  0.5365  0.5793

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     22056.72869157
  -Hartree energ DENC   =    -36771.52181026
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       374.40341053
  PAW double counting   =     34928.56214602   -34258.99656445
  entropy T*S    EENTRO =        -0.01839477
  eigenvalues    EBANDS =     -2571.40950050
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -444.37014766 eV

  energy without entropy =     -444.35175289  energy(sigma->0) =     -444.36401607


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




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



 eigenvalue-minimisations  :  1848
 total energy-change (2. order) :-0.8296045E-03  (-0.1094971E-04)
 number of electron     325.9999726 magnetization 
 augmentation part        9.1492155 magnetization 

 Broyden mixing:
  rms(total) = 0.46349E-02    rms(broyden)= 0.46346E-02
  rms(prec ) = 0.51913E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2324
  3.7808  2.3195  2.1084  1.4099  1.4099  1.5267  1.1074  1.1074  0.8280  0.8280
  0.9422  0.3732  0.7818  0.7818  0.5369  0.5369  0.5717

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     22056.72869157
  -Hartree energ DENC   =    -36771.80975380
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       374.40657799
  PAW double counting   =     34930.52671021   -34260.96018322
  entropy T*S    EENTRO =        -0.01844407
  eigenvalues    EBANDS =     -2571.12645015
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -444.37097726 eV

  energy without entropy =     -444.35253320  energy(sigma->0) =     -444.36482924


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




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



 eigenvalue-minimisations  :  1832
 total energy-change (2. order) :-0.6278076E-03  (-0.1081508E-04)
 number of electron     325.9999726 magnetization 
 augmentation part        9.1487907 magnetization 

 Broyden mixing:
  rms(total) = 0.41639E-02    rms(broyden)= 0.41631E-02
  rms(prec ) = 0.45769E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3460
  5.3981  2.6005  2.6005  1.6045  1.3589  1.3589  1.0170  1.0170  1.0638  1.0638
  0.7952  0.7952  0.3732  0.7704  0.7704  0.5367  0.5367  0.5663

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     22056.72869157
  -Hartree energ DENC   =    -36772.09736181
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       374.40915672
  PAW double counting   =     34934.99077731   -34265.42452661
  entropy T*S    EENTRO =        -0.01847626
  eigenvalues    EBANDS =     -2570.84174020
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -444.37160507 eV

  energy without entropy =     -444.35312881  energy(sigma->0) =     -444.36544632


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




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



 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.2705784E-03  (-0.3432891E-05)
 number of electron     325.9999726 magnetization 
 augmentation part        9.1474756 magnetization 

 Broyden mixing:
  rms(total) = 0.13309E-02    rms(broyden)= 0.13018E-02
  rms(prec ) = 0.14218E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3854
  6.0721  2.8151  2.4941  1.5951  1.5027  1.5027  1.1421  1.1421  1.0353  1.0353
  0.8131  0.8131  0.3732  0.7897  0.7897  0.7639  0.5368  0.5368  0.5693

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     22056.72869157
  -Hartree energ DENC   =    -36772.25819997
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       374.41115954
  PAW double counting   =     34939.17328873   -34269.60962463
  entropy T*S    EENTRO =        -0.01856635
  eigenvalues    EBANDS =     -2570.68049874
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -444.37187565 eV

  energy without entropy =     -444.35330930  energy(sigma->0) =     -444.36568687


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




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



 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.9168825E-04  (-0.4352023E-05)
 number of electron     325.9999726 magnetization 
 augmentation part        9.1471435 magnetization 

 Broyden mixing:
  rms(total) = 0.98576E-03    rms(broyden)= 0.97440E-03
  rms(prec ) = 0.10300E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3567
  6.3435  2.9072  2.4364  1.5980  1.4320  1.4320  1.0552  1.0552  1.0840  1.0840
  0.8207  0.8207  0.7698  0.7698  0.3732  0.7559  0.7559  0.5367  0.5367  0.5671

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     22056.72869157
  -Hartree energ DENC   =    -36772.29135414
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       374.41048149
  PAW double counting   =     34938.98276330   -34269.41949283
  entropy T*S    EENTRO =        -0.01860476
  eigenvalues    EBANDS =     -2570.64632617
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -444.37196734 eV

  energy without entropy =     -444.35336258  energy(sigma->0) =     -444.36576575


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




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



 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.2400647E-04  (-0.3607217E-06)
 number of electron     325.9999726 magnetization 
 augmentation part        9.1471387 magnetization 

 Broyden mixing:
  rms(total) = 0.61650E-03    rms(broyden)= 0.61551E-03
  rms(prec ) = 0.65616E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3853
  6.5052  2.9088  2.4662  1.9007  1.3170  1.3170  1.0217  1.0217  1.2711  1.2711
  1.0554  1.0554  0.8132  0.8132  0.3732  0.7851  0.7851  0.7677  0.5368  0.5368
  0.5682

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     22056.72869157
  -Hartree energ DENC   =    -36772.30158382
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       374.41043350
  PAW double counting   =     34939.11487429   -34269.55126185
  entropy T*S    EENTRO =        -0.01860816
  eigenvalues    EBANDS =     -2570.63641108
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -444.37199134 eV

  energy without entropy =     -444.35338318  energy(sigma->0) =     -444.36578862


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




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



 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.3576008E-04  (-0.9727130E-06)
 number of electron     325.9999726 magnetization 
 augmentation part        9.1470336 magnetization 

 Broyden mixing:
  rms(total) = 0.37474E-03    rms(broyden)= 0.37359E-03
  rms(prec ) = 0.40733E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4162
  6.9853  3.0518  2.3717  2.0442  1.4767  1.4767  1.3727  1.3727  1.0062  1.0062
  0.9965  0.9965  0.3732  0.8135  0.8135  0.9025  0.9025  0.7759  0.7759  0.5368
  0.5368  0.5683

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     22056.72869157
  -Hartree energ DENC   =    -36772.32396747
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       374.41056648
  PAW double counting   =     34939.04453120   -34269.48045173
  entropy T*S    EENTRO =        -0.01861245
  eigenvalues    EBANDS =     -2570.61465890
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -444.37202710 eV

  energy without entropy =     -444.35341465  energy(sigma->0) =     -444.36582295


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




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



 eigenvalue-minimisations  :  1088
 total energy-change (2. order) :-0.3089538E-04  (-0.1809856E-06)
 number of electron     325.9999726 magnetization 
 augmentation part        9.1470516 magnetization 

 Broyden mixing:
  rms(total) = 0.25849E-03    rms(broyden)= 0.25840E-03
  rms(prec ) = 0.28452E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4572
  7.2499  3.1318  2.6302  2.6302  1.7715  1.4169  1.4169  0.9834  0.9834  1.1918
  1.1918  1.0143  1.0143  0.3732  0.8125  0.8125  0.8199  0.8199  0.8044  0.8044
  0.5368  0.5368  0.5682

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     22056.72869157
  -Hartree energ DENC   =    -36772.32852853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       374.40979344
  PAW double counting   =     34938.16901045   -34268.60449663
  entropy T*S    EENTRO =        -0.01861211
  eigenvalues    EBANDS =     -2570.60979040
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -444.37205800 eV

  energy without entropy =     -444.35344589  energy(sigma->0) =     -444.36585396


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




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



 eigenvalue-minimisations  :  1032
 total energy-change (2. order) :-0.1944124E-04  (-0.9648808E-07)
 number of electron     325.9999726 magnetization 
 augmentation part        9.1471307 magnetization 

 Broyden mixing:
  rms(total) = 0.21175E-03    rms(broyden)= 0.21163E-03
  rms(prec ) = 0.22561E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4649
  7.3527  3.0051  3.0051  2.5921  1.6409  1.5282  1.5282  1.2950  1.2950  1.0145
  1.0145  0.9894  0.9894  0.9630  0.9630  0.8139  0.8139  0.3732  0.7788  0.7788
  0.7804  0.5368  0.5368  0.5683

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     22056.72869157
  -Hartree energ DENC   =    -36772.33121749
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       374.40918018
  PAW double counting   =     34937.22103002   -34267.65607422
  entropy T*S    EENTRO =        -0.01860896
  eigenvalues    EBANDS =     -2570.60695276
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -444.37207744 eV

  energy without entropy =     -444.35346848  energy(sigma->0) =     -444.36587446


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




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



 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.7800474E-05  (-0.6780573E-07)
 number of electron     325.9999726 magnetization 
 augmentation part        9.1471307 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     22056.72869157
  -Hartree energ DENC   =    -36772.33371409
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       374.40897834
  PAW double counting   =     34937.13091089   -34267.56600807
  entropy T*S    EENTRO =        -0.01860302
  eigenvalues    EBANDS =     -2570.60421506
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -444.37208524 eV

  energy without entropy =     -444.35348222  energy(sigma->0) =     -444.36588423


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201  0.7089  0.7167
  (the norm of the test charge is              1.0000)
       1 -89.6069       2 -89.6490       3 -89.6065       4 -89.6165       5 -89.7425
       6 -89.7532       7 -89.4733       8 -89.9500       9 -89.4748      10 -89.9435
      11 -90.5028      12 -89.5774      13 -89.6194      14 -89.5836      15 -89.6646
      16 -89.7361      17 -89.7405      18 -89.5911      19 -89.9404      20 -89.6010
      21 -89.9505      22 -89.6040      23 -89.6560      24 -89.6060      25 -89.6189
      26 -89.8703      27 -89.7267      28 -89.4520      29 -89.9517      30 -89.4698
      31 -89.9417      32 -89.5801      33 -89.6203      34 -89.5815      35 -89.6612
      36 -89.6835      37 -89.8524      38 -89.6137      39 -89.9393      40 -89.6184
      41 -89.9485      42 -90.4407      43 -76.5534      44 -76.6025      45 -76.7430
      46 -76.7483      47 -76.5315      48 -76.3562      49 -76.7467      50 -76.7462
      51 -76.3087      52 -76.5570      53 -76.7404      54 -76.7452      55 -76.5685
      56 -76.5317      57 -76.7469      58 -76.7408      59 -39.8117      60 -40.0509
      61 -40.0839      62 -39.7595      63 -40.2340      64 -40.0804      65 -40.0536
      66 -40.1746      67 -39.7326      68 -40.0555      69 -40.0813      70 -39.7334
      71 -40.0818      72 -40.0494      73 -38.5040      74 -68.3398      75 -80.8047
      76 -80.5598      77 -80.5356      78 -80.9714      79 -79.8641      80 -79.6427
 
 
 
 E-fermi :  -0.5802     XC(G=0):  -5.5573     alpha+bet : -5.7814


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.2588      2.00000
      2     -25.1405      2.00000
      3     -24.6102      2.00000
      4     -24.5474      2.00000
      5     -23.9933      2.00000
      6     -21.4836      2.00000
      7     -21.4404      2.00000
      8     -21.3728      2.00000
      9     -20.9526      2.00000
     10     -20.9518      2.00000
     11     -20.9479      2.00000
     12     -20.9462      2.00000
     13     -20.9018      2.00000
     14     -20.8048      2.00000
     15     -20.7713      2.00000
     16     -20.7044      2.00000
     17     -20.6233      2.00000
     18     -20.5824      2.00000
     19     -20.5560      2.00000
     20     -20.5120      2.00000
     21     -20.4507      2.00000
     22     -20.2289      2.00000
     23     -16.4073      2.00000
     24     -12.1259      2.00000
     25     -11.4607      2.00000
     26     -11.1354      2.00000
     27     -11.0513      2.00000
     28     -10.7462      2.00000
     29     -10.7340      2.00000
     30     -10.5032      2.00000
     31     -10.4272      2.00000
     32     -10.2339      2.00000
     33     -10.2044      2.00000
     34     -10.1002      2.00000
     35     -10.0835      2.00000
     36      -9.9955      2.00000
     37      -9.9917      2.00000
     38      -9.8572      2.00000
     39      -9.8258      2.00000
     40      -9.8073      2.00000
     41      -9.5200      2.00000
     42      -9.4801      2.00000
     43      -9.4088      2.00000
     44      -9.3953      2.00000
     45      -9.2602      2.00000
     46      -9.1526      2.00000
     47      -9.0854      2.00000
     48      -8.9269      2.00000
     49      -8.8498      2.00000
     50      -8.6938      2.00000
     51      -8.6337      2.00000
     52      -8.5037      2.00000
     53      -8.4545      2.00000
     54      -8.2588      2.00000
     55      -8.1566      2.00000
     56      -8.0197      2.00000
     57      -7.9264      2.00000
     58      -7.7778      2.00000
     59      -7.6037      2.00000
     60      -7.5691      2.00000
     61      -7.4742      2.00000
     62      -7.4423      2.00000
     63      -7.3932      2.00000
     64      -7.3668      2.00000
     65      -7.0728      2.00000
     66      -7.0237      2.00000
     67      -6.9565      2.00000
     68      -6.8942      2.00000
     69      -6.8486      2.00000
     70      -6.7993      2.00000
     71      -6.7362      2.00000
     72      -6.6840      2.00000
     73      -6.6050      2.00000
     74      -6.5968      2.00000
     75      -6.5360      2.00000
     76      -6.4645      2.00000
     77      -6.3838      2.00000
     78      -6.3409      2.00000
     79      -6.1822      2.00000
     80      -6.1091      2.00000
     81      -6.0440      2.00000
     82      -5.9091      2.00000
     83      -5.7941      2.00000
     84      -5.7322      2.00000
     85      -5.6137      2.00000
     86      -5.5588      2.00000
     87      -5.5122      2.00000
     88      -5.5012      2.00000
     89      -5.4674      2.00000
     90      -5.4305      2.00000
     91      -5.3405      2.00000
     92      -5.2252      2.00000
     93      -5.2076      2.00000
     94      -5.1302      2.00000
     95      -5.0339      2.00000
     96      -4.9210      2.00000
     97      -4.8925      2.00000
     98      -4.8207      2.00000
     99      -4.7716      2.00000
    100      -4.7698      2.00000
    101      -4.7431      2.00000
    102      -4.7215      2.00000
    103      -4.5916      2.00000
    104      -4.5690      2.00000
    105      -4.5051      2.00000
    106      -4.4770      2.00000
    107      -4.4516      2.00000
    108      -4.4268      2.00000
    109      -4.4071      2.00000
    110      -4.3957      2.00000
    111      -4.3514      2.00000
    112      -4.3182      2.00000
    113      -4.2697      2.00000
    114      -4.2192      2.00000
    115      -4.1927      2.00000
    116      -4.1813      2.00000
    117      -4.1644      2.00000
    118      -4.0963      2.00000
    119      -4.0233      2.00000
    120      -3.9792      2.00000
    121      -3.9397      2.00000
    122      -3.9111      2.00000
    123      -3.8598      2.00000
    124      -3.8541      2.00000
    125      -3.7843      2.00000
    126      -3.5519      2.00000
    127      -3.5024      2.00000
    128      -3.4842      2.00000
    129      -3.4756      2.00000
    130      -3.3970      2.00000
    131      -3.3255      2.00000
    132      -3.2875      2.00000
    133      -3.2500      2.00000
    134      -3.2261      2.00000
    135      -3.2184      2.00000
    136      -2.9580      2.00000
    137      -2.9228      2.00000
    138      -2.5591      2.00000
    139      -2.4374      2.00000
    140      -2.4109      2.00000
    141      -2.3263      2.00000
    142      -2.2634      2.00000
    143      -2.2297      2.00000
    144      -2.1122      2.00000
    145      -2.0987      2.00000
    146      -2.0868      2.00000
    147      -2.0603      2.00000
    148      -2.0533      2.00000
    149      -2.0188      2.00000
    150      -2.0085      2.00000
    151      -1.9900      2.00000
    152      -1.9321      2.00000
    153      -1.8566      2.00000
    154      -1.8510      2.00000
    155      -1.7297      2.00000
    156      -1.7130      2.00000
    157      -1.5750      2.00000
    158      -1.5443      2.00000
    159      -1.4281      2.00000
    160      -1.2174      2.00006
    161      -1.0216      2.00775
    162      -0.7576      2.01814
    163      -0.5096      0.44153
    164      -0.4374      0.07070
    165       0.5401     -0.00000
    166       0.8613     -0.00000
    167       0.8676     -0.00000
    168       0.9335     -0.00000
    169       0.9362     -0.00000
    170       0.9411     -0.00000
    171       1.1081     -0.00000
    172       1.1367     -0.00000
    173       1.1666     -0.00000
    174       1.2256     -0.00000
    175       1.2763     -0.00000
    176       1.4408     -0.00000
    177       1.4547     -0.00000
    178       1.6022     -0.00000
    179       1.7549     -0.00000
    180       1.7952     -0.00000
    181       1.9196     -0.00000
    182       1.9235     -0.00000
    183       2.2953     -0.00000
    184       2.3034     -0.00000
    185       2.3807     -0.00000
    186       2.4550     -0.00000
    187       2.4583     -0.00000
    188       2.4975     -0.00000
    189       2.6223     -0.00000
    190       2.6705     -0.00000
    191       2.6870     -0.00000
    192       2.7204     -0.00000
    193       2.7430     -0.00000
    194       2.7646     -0.00000
    195       2.7729     -0.00000
    196       3.0412     -0.00000
    197       3.0464     -0.00000
    198       3.1219     -0.00000
    199       3.2018     -0.00000
    200       3.3895     -0.00000
    201       3.4091     -0.00000
    202       3.4147     -0.00000
    203       3.4300     -0.00000
    204       3.4423     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.2573      2.00000
      2     -25.1407      2.00000
      3     -24.6097      2.00000
      4     -24.5469      2.00000
      5     -23.9931      2.00000
      6     -21.3264      2.00000
      7     -21.3244      2.00000
      8     -21.2935      2.00000
      9     -21.2915      2.00000
     10     -21.2095      2.00000
     11     -21.1906      2.00000
     12     -20.9007      2.00000
     13     -20.6857      2.00000
     14     -20.6558      2.00000
     15     -20.6326      2.00000
     16     -20.6309      2.00000
     17     -20.5923      2.00000
     18     -20.5902      2.00000
     19     -20.5687      2.00000
     20     -20.5578      2.00000
     21     -20.4011      2.00000
     22     -20.3716      2.00000
     23     -16.4068      2.00000
     24     -11.6030      2.00000
     25     -11.5890      2.00000
     26     -11.0086      2.00000
     27     -10.9629      2.00000
     28     -10.7912      2.00000
     29     -10.7054      2.00000
     30     -10.5997      2.00000
     31     -10.5817      2.00000
     32     -10.5523      2.00000
     33     -10.4170      2.00000
     34     -10.3561      2.00000
     35     -10.2845      2.00000
     36     -10.1398      2.00000
     37     -10.0810      2.00000
     38     -10.0513      2.00000
     39     -10.0129      2.00000
     40      -9.6002      2.00000
     41      -9.5670      2.00000
     42      -9.4501      2.00000
     43      -9.3883      2.00000
     44      -9.3250      2.00000
     45      -9.2592      2.00000
     46      -9.1619      2.00000
     47      -9.1586      2.00000
     48      -9.1211      2.00000
     49      -9.0893      2.00000
     50      -8.5794      2.00000
     51      -8.4711      2.00000
     52      -8.4263      2.00000
     53      -8.2237      2.00000
     54      -8.2182      2.00000
     55      -8.1402      2.00000
     56      -8.0668      2.00000
     57      -7.9483      2.00000
     58      -7.8331      2.00000
     59      -7.6185      2.00000
     60      -7.3428      2.00000
     61      -7.3355      2.00000
     62      -7.2913      2.00000
     63      -7.2823      2.00000
     64      -7.1905      2.00000
     65      -7.1528      2.00000
     66      -7.1077      2.00000
     67      -6.9589      2.00000
     68      -6.8844      2.00000
     69      -6.8431      2.00000
     70      -6.6429      2.00000
     71      -6.5322      2.00000
     72      -6.4438      2.00000
     73      -6.4224      2.00000
     74      -6.3658      2.00000
     75      -6.3088      2.00000
     76      -6.1614      2.00000
     77      -5.9594      2.00000
     78      -5.8456      2.00000
     79      -5.8097      2.00000
     80      -5.7746      2.00000
     81      -5.7445      2.00000
     82      -5.7261      2.00000
     83      -5.6635      2.00000
     84      -5.6412      2.00000
     85      -5.5936      2.00000
     86      -5.5142      2.00000
     87      -5.4358      2.00000
     88      -5.4027      2.00000
     89      -5.2379      2.00000
     90      -5.2308      2.00000
     91      -5.2186      2.00000
     92      -5.1899      2.00000
     93      -5.1421      2.00000
     94      -5.1264      2.00000
     95      -5.0993      2.00000
     96      -4.9830      2.00000
     97      -4.9536      2.00000
     98      -4.8913      2.00000
     99      -4.8742      2.00000
    100      -4.8391      2.00000
    101      -4.7840      2.00000
    102      -4.7592      2.00000
    103      -4.7469      2.00000
    104      -4.6974      2.00000
    105      -4.6757      2.00000
    106      -4.6581      2.00000
    107      -4.5566      2.00000
    108      -4.5073      2.00000
    109      -4.4585      2.00000
    110      -4.3866      2.00000
    111      -4.3639      2.00000
    112      -4.3270      2.00000
    113      -4.3127      2.00000
    114      -4.2681      2.00000
    115      -4.2250      2.00000
    116      -4.1711      2.00000
    117      -4.1281      2.00000
    118      -4.1059      2.00000
    119      -4.0845      2.00000
    120      -4.0280      2.00000
    121      -4.0025      2.00000
    122      -3.9522      2.00000
    123      -3.8708      2.00000
    124      -3.8356      2.00000
    125      -3.7473      2.00000
    126      -3.7168      2.00000
    127      -3.6713      2.00000
    128      -3.6507      2.00000
    129      -3.5976      2.00000
    130      -3.5943      2.00000
    131      -3.4666      2.00000
    132      -3.4192      2.00000
    133      -3.2452      2.00000
    134      -3.2126      2.00000
    135      -3.1310      2.00000
    136      -3.1072      2.00000
    137      -3.0334      2.00000
    138      -3.0284      2.00000
    139      -2.8729      2.00000
    140      -2.8542      2.00000
    141      -2.8452      2.00000
    142      -2.8020      2.00000
    143      -2.6856      2.00000
    144      -2.6455      2.00000
    145      -2.5545      2.00000
    146      -2.4865      2.00000
    147      -2.4155      2.00000
    148      -2.2606      2.00000
    149      -2.1003      2.00000
    150      -2.0965      2.00000
    151      -2.0550      2.00000
    152      -1.9942      2.00000
    153      -1.9758      2.00000
    154      -1.9466      2.00000
    155      -1.9322      2.00000
    156      -1.8093      2.00000
    157      -1.7998      2.00000
    158      -1.7145      2.00000
    159      -1.6885      2.00000
    160      -1.6279      2.00000
    161      -1.6228      2.00000
    162      -1.4825      2.00000
    163      -1.4718      2.00000
    164      -0.5092      0.43934
    165       0.6004     -0.00000
    166       0.6080     -0.00000
    167       1.0755     -0.00000
    168       1.0764     -0.00000
    169       1.7709     -0.00000
    170       1.7950     -0.00000
    171       1.8363     -0.00000
    172       1.8426     -0.00000
    173       1.8621     -0.00000
    174       1.8743     -0.00000
    175       2.0213     -0.00000
    176       2.0284     -0.00000
    177       2.2189     -0.00000
    178       2.2354     -0.00000
    179       2.4146     -0.00000
    180       2.4245     -0.00000
    181       2.4909     -0.00000
    182       2.5017     -0.00000
    183       2.5945     -0.00000
    184       2.6056     -0.00000
    185       2.6116     -0.00000
    186       2.6281     -0.00000
    187       2.6367     -0.00000
    188       2.6495     -0.00000
    189       2.8299     -0.00000
    190       2.8368     -0.00000
    191       2.8645     -0.00000
    192       2.8830     -0.00000
    193       3.0416     -0.00000
    194       3.0613     -0.00000
    195       3.5635     -0.00000
    196       3.5714     -0.00000
    197       3.6442     -0.00000
    198       3.6537     -0.00000
    199       3.7188     -0.00000
    200       3.7237     -0.00000
    201       3.7376     -0.00000
    202       3.7448     -0.00000
    203       3.8487     -0.00000
    204       3.8631     -0.00000

 k-point     3 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -25.2582      2.00000
      2     -25.1398      2.00000
      3     -24.6100      2.00000
      4     -24.5472      2.00000
      5     -23.9929      2.00000
      6     -21.4667      2.00000
      7     -21.4582      2.00000
      8     -21.3723      2.00000
      9     -20.9523      2.00000
     10     -20.9513      2.00000
     11     -20.9482      2.00000
     12     -20.9464      2.00000
     13     -20.9012      2.00000
     14     -20.8047      2.00000
     15     -20.7712      2.00000
     16     -20.7092      2.00000
     17     -20.6231      2.00000
     18     -20.5823      2.00000
     19     -20.5492      2.00000
     20     -20.4902      2.00000
     21     -20.4707      2.00000
     22     -20.2304      2.00000
     23     -16.4072      2.00000
     24     -11.8752      2.00000
     25     -11.8480      2.00000
     26     -11.2476      2.00000
     27     -11.2180      2.00000
     28     -10.6416      2.00000
     29     -10.5776      2.00000
     30     -10.3066      2.00000
     31     -10.1970      2.00000
     32     -10.1015      2.00000
     33     -10.0995      2.00000
     34     -10.0368      2.00000
     35      -9.9871      2.00000
     36      -9.9369      2.00000
     37      -9.9185      2.00000
     38      -9.8939      2.00000
     39      -9.8636      2.00000
     40      -9.8359      2.00000
     41      -9.8184      2.00000
     42      -9.5377      2.00000
     43      -9.4972      2.00000
     44      -9.4310      2.00000
     45      -9.4175      2.00000
     46      -9.1394      2.00000
     47      -9.1151      2.00000
     48      -9.0597      2.00000
     49      -9.0271      2.00000
     50      -8.6934      2.00000
     51      -8.5800      2.00000
     52      -8.5490      2.00000
     53      -8.5316      2.00000
     54      -8.2100      2.00000
     55      -8.0927      2.00000
     56      -8.0368      2.00000
     57      -8.0325      2.00000
     58      -7.9626      2.00000
     59      -7.7217      2.00000
     60      -7.5113      2.00000
     61      -7.4946      2.00000
     62      -7.3921      2.00000
     63      -7.2533      2.00000
     64      -7.0693      2.00000
     65      -7.0042      2.00000
     66      -6.9855      2.00000
     67      -6.8416      2.00000
     68      -6.7961      2.00000
     69      -6.7276      2.00000
     70      -6.6562      2.00000
     71      -6.6175      2.00000
     72      -6.6102      2.00000
     73      -6.5972      2.00000
     74      -6.5756      2.00000
     75      -6.5450      2.00000
     76      -6.4074      2.00000
     77      -6.3953      2.00000
     78      -6.3779      2.00000
     79      -6.2331      2.00000
     80      -6.1557      2.00000
     81      -6.0266      2.00000
     82      -5.9278      2.00000
     83      -5.8695      2.00000
     84      -5.8155      2.00000
     85      -5.7688      2.00000
     86      -5.5317      2.00000
     87      -5.5121      2.00000
     88      -5.4984      2.00000
     89      -5.4344      2.00000
     90      -5.2737      2.00000
     91      -5.2154      2.00000
     92      -5.2054      2.00000
     93      -5.1904      2.00000
     94      -5.1840      2.00000
     95      -5.1709      2.00000
     96      -5.1538      2.00000
     97      -5.0893      2.00000
     98      -4.9748      2.00000
     99      -4.9527      2.00000
    100      -4.9008      2.00000
    101      -4.8239      2.00000
    102      -4.7637      2.00000
    103      -4.6628      2.00000
    104      -4.5988      2.00000
    105      -4.5599      2.00000
    106      -4.5537      2.00000
    107      -4.5093      2.00000
    108      -4.4890      2.00000
    109      -4.4211      2.00000
    110      -4.3748      2.00000
    111      -4.3168      2.00000
    112      -4.2863      2.00000
    113      -4.2773      2.00000
    114      -4.2683      2.00000
    115      -4.1913      2.00000
    116      -4.1782      2.00000
    117      -4.1401      2.00000
    118      -4.1077      2.00000
    119      -4.0657      2.00000
    120      -4.0546      2.00000
    121      -4.0431      2.00000
    122      -3.9245      2.00000
    123      -3.7757      2.00000
    124      -3.7266      2.00000
    125      -3.4132      2.00000
    126      -3.3899      2.00000
    127      -3.3624      2.00000
    128      -3.3431      2.00000
    129      -3.2293      2.00000
    130      -3.2141      2.00000
    131      -3.2009      2.00000
    132      -3.1932      2.00000
    133      -3.1784      2.00000
    134      -3.1383      2.00000
    135      -2.9253      2.00000
    136      -2.9135      2.00000
    137      -2.7366      2.00000
    138      -2.7122      2.00000
    139      -2.6091      2.00000
    140      -2.5592      2.00000
    141      -2.5434      2.00000
    142      -2.4777      2.00000
    143      -2.4625      2.00000
    144      -2.4279      2.00000
    145      -2.4044      2.00000
    146      -2.2624      2.00000
    147      -2.0578      2.00000
    148      -2.0381      2.00000
    149      -2.0114      2.00000
    150      -1.9751      2.00000
    151      -1.9549      2.00000
    152      -1.8472      2.00000
    153      -1.8283      2.00000
    154      -1.7477      2.00000
    155      -1.7357      2.00000
    156      -1.4328      2.00000
    157      -1.4231      2.00000
    158      -1.3654      2.00000
    159      -1.3508      2.00000
    160      -1.0191      2.00811
    161      -1.0111      2.00940
    162      -0.8736      2.05820
    163      -0.8193      2.07064
    164      -0.5089      0.43726
    165       0.5798     -0.00000
    166       0.6376     -0.00000
    167       1.1877     -0.00000
    168       1.1951     -0.00000
    169       1.2175     -0.00000
    170       1.2233     -0.00000
    171       1.2855     -0.00000
    172       1.3084     -0.00000
    173       1.3160     -0.00000
    174       1.3214     -0.00000
    175       1.3490     -0.00000
    176       1.3561     -0.00000
    177       1.4042     -0.00000
    178       1.4310     -0.00000
    179       1.7319     -0.00000
    180       1.7468     -0.00000
    181       1.8721     -0.00000
    182       1.9350     -0.00000
    183       1.9746     -0.00000
    184       2.0330     -0.00000
    185       2.0691     -0.00000
    186       2.0998     -0.00000
    187       2.2136     -0.00000
    188       2.2251     -0.00000
    189       2.3257     -0.00000
    190       2.3405     -0.00000
    191       2.5898     -0.00000
    192       2.6923     -0.00000
    193       2.7031     -0.00000
    194       2.7090     -0.00000
    195       2.7420     -0.00000
    196       2.7680     -0.00000
    197       2.8335     -0.00000
    198       2.8705     -0.00000
    199       3.1199     -0.00000
    200       3.2019     -0.00000
    201       3.3138     -0.00000
    202       3.3809     -0.00000
    203       3.3962     -0.00000
    204       3.4056     -0.00000

 k-point     4 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -25.2574      2.00000
      2     -25.1411      2.00000
      3     -24.6099      2.00000
      4     -24.5469      2.00000
      5     -23.9931      2.00000
      6     -21.3132      2.00000
      7     -21.3111      2.00000
      8     -21.3082      2.00000
      9     -21.3063      2.00000
     10     -21.2097      2.00000
     11     -21.1908      2.00000
     12     -20.9011      2.00000
     13     -20.6897      2.00000
     14     -20.6595      2.00000
     15     -20.6191      2.00000
     16     -20.6177      2.00000
     17     -20.6047      2.00000
     18     -20.6022      2.00000
     19     -20.5635      2.00000
     20     -20.5525      2.00000
     21     -20.4028      2.00000
     22     -20.3730      2.00000
     23     -16.4068      2.00000
     24     -11.3699      2.00000
     25     -11.3617      2.00000
     26     -11.3508      2.00000
     27     -11.3280      2.00000
     28     -10.8505      2.00000
     29     -10.8450      2.00000
     30     -10.7781      2.00000
     31     -10.7625      2.00000
     32     -10.4024      2.00000
     33     -10.2955      2.00000
     34     -10.1965      2.00000
     35     -10.1938      2.00000
     36      -9.9321      2.00000
     37      -9.7004      2.00000
     38      -9.6328      2.00000
     39      -9.6178      2.00000
     40      -9.6081      2.00000
     41      -9.6061      2.00000
     42      -9.5810      2.00000
     43      -9.5752      2.00000
     44      -9.3419      2.00000
     45      -9.3063      2.00000
     46      -9.2060      2.00000
     47      -9.1891      2.00000
     48      -9.1665      2.00000
     49      -9.1380      2.00000
     50      -9.0466      2.00000
     51      -9.0119      2.00000
     52      -8.5772      2.00000
     53      -8.1245      2.00000
     54      -7.9963      2.00000
     55      -7.9897      2.00000
     56      -7.9840      2.00000
     57      -7.9786      2.00000
     58      -7.9418      2.00000
     59      -7.7814      2.00000
     60      -7.6809      2.00000
     61      -7.4265      2.00000
     62      -7.1525      2.00000
     63      -7.0687      2.00000
     64      -6.9564      2.00000
     65      -6.8932      2.00000
     66      -6.7975      2.00000
     67      -6.7739      2.00000
     68      -6.7631      2.00000
     69      -6.6716      2.00000
     70      -6.6125      2.00000
     71      -6.5925      2.00000
     72      -6.5644      2.00000
     73      -6.5108      2.00000
     74      -6.3873      2.00000
     75      -6.3035      2.00000
     76      -6.2557      2.00000
     77      -6.2448      2.00000
     78      -6.2048      2.00000
     79      -5.9272      2.00000
     80      -5.8349      2.00000
     81      -5.8238      2.00000
     82      -5.8049      2.00000
     83      -5.7193      2.00000
     84      -5.6174      2.00000
     85      -5.5286      2.00000
     86      -5.4887      2.00000
     87      -5.4628      2.00000
     88      -5.3254      2.00000
     89      -5.2948      2.00000
     90      -5.2876      2.00000
     91      -5.2398      2.00000
     92      -5.1543      2.00000
     93      -5.0896      2.00000
     94      -5.0766      2.00000
     95      -4.9784      2.00000
     96      -4.9590      2.00000
     97      -4.9284      2.00000
     98      -4.9197      2.00000
     99      -4.8841      2.00000
    100      -4.8748      2.00000
    101      -4.8479      2.00000
    102      -4.8194      2.00000
    103      -4.7407      2.00000
    104      -4.7310      2.00000
    105      -4.6631      2.00000
    106      -4.6250      2.00000
    107      -4.6041      2.00000
    108      -4.5411      2.00000
    109      -4.4150      2.00000
    110      -4.3217      2.00000
    111      -4.1858      2.00000
    112      -4.1341      2.00000
    113      -4.1132      2.00000
    114      -4.1055      2.00000
    115      -4.1016      2.00000
    116      -4.0767      2.00000
    117      -4.0056      2.00000
    118      -3.9831      2.00000
    119      -3.9359      2.00000
    120      -3.8793      2.00000
    121      -3.8550      2.00000
    122      -3.8412      2.00000
    123      -3.8219      2.00000
    124      -3.8119      2.00000
    125      -3.7785      2.00000
    126      -3.7565      2.00000
    127      -3.7398      2.00000
    128      -3.7173      2.00000
    129      -3.6431      2.00000
    130      -3.6309      2.00000
    131      -3.5821      2.00000
    132      -3.5314      2.00000
    133      -3.4147      2.00000
    134      -3.4118      2.00000
    135      -3.3584      2.00000
    136      -3.2978      2.00000
    137      -3.1024      2.00000
    138      -3.0545      2.00000
    139      -3.0317      2.00000
    140      -3.0213      2.00000
    141      -2.7125      2.00000
    142      -2.7079      2.00000
    143      -2.6495      2.00000
    144      -2.6431      2.00000
    145      -2.5594      2.00000
    146      -2.3200      2.00000
    147      -2.2878      2.00000
    148      -2.2611      2.00000
    149      -2.2579      2.00000
    150      -2.2137      2.00000
    151      -2.1996      2.00000
    152      -2.1907      2.00000
    153      -2.1756      2.00000
    154      -2.1503      2.00000
    155      -2.0081      2.00000
    156      -1.7080      2.00000
    157      -1.6799      2.00000
    158      -1.6175      2.00000
    159      -1.5981      2.00000
    160      -1.5215      2.00000
    161      -1.4995      2.00000
    162      -1.4807      2.00000
    163      -1.4596      2.00000
    164      -0.5092      0.43885
    165       1.3787     -0.00000
    166       1.3806     -0.00000
    167       1.3921     -0.00000
    168       1.3957     -0.00000
    169       1.4593     -0.00000
    170       1.4691     -0.00000
    171       1.4904     -0.00000
    172       1.4953     -0.00000
    173       1.5548     -0.00000
    174       1.5739     -0.00000
    175       1.6121     -0.00000
    176       1.6171     -0.00000
    177       1.9953     -0.00000
    178       2.0026     -0.00000
    179       2.0202     -0.00000
    180       2.0231     -0.00000
    181       2.3622     -0.00000
    182       2.3645     -0.00000
    183       2.3774     -0.00000
    184       2.3867     -0.00000
    185       2.8960     -0.00000
    186       2.9006     -0.00000
    187       2.9334     -0.00000
    188       2.9538     -0.00000
    189       3.0043     -0.00000
    190       3.0089     -0.00000
    191       3.0639     -0.00000
    192       3.1080     -0.00000
    193       3.3605     -0.00000
    194       3.3724     -0.00000
    195       3.3738     -0.00000
    196       3.3838     -0.00000
    197       3.5368     -0.00000
    198       3.5670     -0.00000
    199       3.5779     -0.00000
    200       3.5991     -0.00000
    201       3.9888     -0.00000
    202       3.9973     -0.00000
    203       4.0198     -0.00000
    204       4.0281     -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
 19.165  26.743   0.001   0.001   0.000   0.003   0.002   0.000
 26.743  37.322   0.002   0.002   0.000   0.004   0.003   0.000
  0.001   0.002   4.291  -0.000  -0.000   8.002  -0.001  -0.000
  0.001   0.002  -0.000   4.291  -0.000  -0.001   8.002  -0.000
  0.000   0.000  -0.000  -0.000   4.291  -0.000  -0.000   8.002
  0.003   0.004   8.002  -0.001  -0.000  14.932  -0.001  -0.000
  0.002   0.003  -0.001   8.002  -0.000  -0.001  14.932  -0.000
  0.000   0.000  -0.000  -0.000   8.002  -0.000  -0.000  14.932
 total augmentation occupancy for first ion, spin component:           1
  5.537  -2.067  -0.003   0.022  -0.002   0.004  -0.005   0.001
 -2.067   0.885  -0.015  -0.028   0.002   0.001   0.006  -0.001
 -0.003  -0.015   2.982   0.005   0.008  -0.666   0.003  -0.003
  0.022  -0.028   0.005   2.897   0.006   0.003  -0.649  -0.002
 -0.002   0.002   0.008   0.006   2.873  -0.003  -0.002  -0.638
  0.004   0.001  -0.666   0.003  -0.003   0.157  -0.001   0.001
 -0.005   0.006   0.003  -0.649  -0.002  -0.001   0.153   0.000
  0.001  -0.001  -0.003  -0.002  -0.638   0.001   0.000   0.150


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   144.55666   144.55666   144.55666
  Ewald   28009.82992-33436.99330 27483.82653    78.41374   -74.55672  -136.50368
  Hartree 32443.22450-27167.62196 31496.73058    69.54950   -82.28844   -86.08248
  E(xc)   -1327.94336 -1329.53035 -1327.36539     0.09253     0.01249    -0.20441
  Local  -64702.66261 56326.96525-63207.80634  -161.82131   162.64744   200.00038
  n-local   896.76297   907.61581   909.46038    -2.67745     1.84438     0.39164
  augment   -25.96332   -17.59516   -26.19563     1.52814    -1.15656     5.06424
  Kinetic  4559.09129  4555.01227  4507.33855    14.78582    -7.20305    15.90898
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -3.1039485    -17.5907797    -19.4546707     -0.1290349     -0.7004616     -1.4253297
  in kB       -2.3644551    -13.3999030    -14.8197354     -0.0982932     -0.5335817     -1.0857552
  external PRESSURE =     -10.1946978 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2103.27
      direct lattice vectors                 reciprocal lattice vectors
     7.663100000  0.000000000  0.000000000     0.130495491  0.000000000  0.000000000
     0.000000000 25.326200000  0.000000000     0.000000000  0.039484802  0.000000000
     0.000000000  0.000000000 10.837260000     0.000000000  0.000000000  0.092274246

  length of vectors
     7.663100000 25.326200000 10.837260000     0.130495491  0.039484802  0.092274246


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.269E+00 0.140E+03 0.267E+01   0.249E+00 -.140E+03 -.311E+01   0.203E-01 0.547E+00 0.433E+00   0.203E-05 0.250E-03 0.502E-05
   -.394E-01 0.806E+02 -.226E+01   0.480E-01 -.809E+02 0.193E+01   -.127E-01 0.286E+00 0.328E+00   -.210E-05 0.260E-03 -.140E-05
   -.210E+00 0.140E+03 -.252E+01   0.179E+00 -.140E+03 0.297E+01   0.333E-01 0.514E+00 -.439E+00   -.114E-05 0.266E-03 -.530E-04
   0.415E+00 0.861E+02 -.950E+00   -.438E+00 -.857E+02 0.888E+00   0.199E-01 -.457E+00 0.746E-01   -.131E-05 0.236E-03 -.158E-04
   0.341E+00 -.347E+02 0.511E+02   0.493E+00 0.352E+02 -.530E+02   -.830E+00 -.479E+00 0.191E+01   0.998E-06 -.664E-03 -.236E-04
   0.109E+02 -.425E+02 -.331E+02   -.111E+02 0.414E+02 0.350E+02   0.169E+00 0.106E+01 -.185E+01   -.114E-04 -.718E-03 0.176E-03
   -.113E+01 0.264E+02 0.569E+00   0.113E+01 -.257E+02 -.126E+01   0.119E-01 -.691E+00 0.707E+00   -.754E-05 -.667E-04 -.861E-07
   -.280E+01 0.208E+03 0.517E+02   0.281E+01 -.207E+03 -.533E+02   -.276E-02 -.110E+01 0.156E+01   -.851E-05 0.333E-03 -.624E-04
   0.192E+01 0.262E+02 -.119E+01   -.181E+01 -.256E+02 0.181E+01   -.128E+00 -.638E+00 -.636E+00   0.546E-05 -.716E-04 -.255E-04
   -.282E+01 0.209E+03 -.501E+02   0.283E+01 -.208E+03 0.517E+02   0.187E-03 -.133E+01 -.153E+01   -.577E-05 0.241E-03 -.169E-03
   -.146E+02 -.341E+03 0.157E+02   0.180E+02 0.341E+03 -.142E+02   -.340E+01 -.317E+00 -.141E+01   -.406E-05 -.860E-03 0.147E-03
   -.386E+00 0.139E+03 0.319E+01   0.364E+00 -.139E+03 -.347E+01   0.243E-01 0.235E+00 0.285E+00   -.886E-06 0.335E-03 0.162E-04
   -.392E+00 0.859E+02 0.983E+00   0.413E+00 -.855E+02 -.908E+00   -.144E-01 -.463E+00 -.820E-01   0.253E-06 0.228E-03 0.507E-05
   -.169E+00 0.138E+03 -.358E+01   0.157E+00 -.139E+03 0.380E+01   0.143E-01 0.319E+00 -.224E+00   0.168E-06 0.320E-03 0.345E-04
   0.238E+00 0.799E+02 0.254E+01   -.248E+00 -.802E+02 -.216E+01   0.413E-02 0.291E+00 -.385E+00   0.418E-05 0.251E-03 0.115E-04
   -.524E+01 -.417E+02 0.345E+02   0.507E+01 0.407E+02 -.363E+02   0.168E+00 0.981E+00 0.175E+01   -.193E-04 -.721E-03 -.210E-03
   0.991E+01 -.294E+02 -.439E+02   -.101E+02 0.300E+02 0.462E+02   0.211E+00 -.623E+00 -.224E+01   -.861E-05 -.662E-03 0.239E-04
   -.595E+00 0.223E+02 0.179E+01   0.730E+00 -.216E+02 -.214E+01   -.137E+00 -.761E+00 0.336E+00   -.402E-05 -.554E-04 0.676E-04
   -.281E+01 0.210E+03 0.504E+02   0.281E+01 -.209E+03 -.519E+02   -.404E-02 -.135E+01 0.153E+01   -.178E-05 0.160E-03 0.112E-03
   0.179E+01 0.212E+02 -.193E+01   -.193E+01 -.205E+02 0.223E+01   0.137E+00 -.708E+00 -.307E+00   -.106E-05 -.586E-04 -.378E-04
   -.278E+01 0.208E+03 -.519E+02   0.279E+01 -.207E+03 0.535E+02   -.163E-02 -.111E+01 -.162E+01   -.197E-05 0.245E-03 0.110E-03
   -.114E+00 0.140E+03 0.264E+01   0.104E+00 -.140E+03 -.308E+01   0.908E-02 0.517E+00 0.449E+00   -.167E-05 0.251E-03 0.107E-05
   0.118E+00 0.818E+02 -.196E+01   -.128E+00 -.820E+02 0.166E+01   0.144E-01 0.236E+00 0.273E+00   0.242E-05 0.260E-03 -.171E-05
   -.326E+00 0.140E+03 -.248E+01   0.289E+00 -.140E+03 0.293E+01   0.383E-01 0.522E+00 -.445E+00   0.179E-05 0.266E-03 -.510E-04
   -.267E+00 0.862E+02 -.895E+00   0.307E+00 -.857E+02 0.836E+00   -.399E-01 -.411E+00 0.637E-01   0.156E-05 0.242E-03 -.153E-04
   -.149E+00 -.731E+01 0.519E+02   0.398E+00 0.659E+01 -.545E+02   -.257E+00 0.784E+00 0.272E+01   0.717E-05 -.594E-03 0.125E-04
   -.752E+01 -.445E+02 -.370E+02   0.734E+01 0.435E+02 0.388E+02   0.175E+00 0.107E+01 -.178E+01   -.177E-05 -.724E-03 0.177E-03
   0.798E+00 0.290E+02 0.307E+00   -.868E+00 -.281E+02 -.116E+01   0.725E-01 -.928E+00 0.885E+00   0.349E-05 -.647E-04 -.432E-05
   -.275E+01 0.208E+03 0.516E+02   0.274E+01 -.207E+03 -.531E+02   0.269E-02 -.111E+01 0.158E+01   -.134E-05 0.329E-03 -.606E-04
   -.106E+01 0.272E+02 -.194E+01   0.115E+01 -.265E+02 0.266E+01   -.692E-01 -.741E+00 -.742E+00   -.514E-05 -.662E-04 -.238E-04
   -.281E+01 0.209E+03 -.502E+02   0.280E+01 -.208E+03 0.517E+02   0.208E-02 -.133E+01 -.151E+01   -.337E-05 0.245E-03 -.160E-03
   -.194E+00 0.139E+03 0.329E+01   0.165E+00 -.139E+03 -.355E+01   0.305E-01 0.248E+00 0.258E+00   0.182E-05 0.334E-03 0.189E-04
   0.346E+00 0.863E+02 0.109E+01   -.354E+00 -.859E+02 -.994E+00   0.121E-02 -.430E+00 -.106E+00   -.169E-05 0.235E-03 0.593E-05
   -.270E+00 0.139E+03 -.337E+01   0.256E+00 -.139E+03 0.362E+01   0.141E-01 0.299E+00 -.262E+00   -.800E-06 0.318E-03 0.299E-04
   -.278E+00 0.813E+02 0.210E+01   0.294E+00 -.816E+02 -.178E+01   -.118E-01 0.257E+00 -.304E+00   -.350E-05 0.255E-03 0.109E-04
   0.130E+02 -.376E+02 0.338E+02   -.131E+02 0.365E+02 -.355E+02   0.146E+00 0.112E+01 0.175E+01   -.605E-05 -.715E-03 -.191E-03
   -.493E+01 -.298E+01 -.465E+02   0.492E+01 0.242E+01 0.493E+02   0.460E-01 0.562E+00 -.284E+01   0.691E-05 -.568E-03 -.536E-05
   0.152E+01 0.274E+02 0.411E+00   -.150E+01 -.267E+02 -.723E+00   -.258E-01 -.642E+00 0.310E+00   0.804E-05 -.545E-04 0.706E-04
   -.281E+01 0.210E+03 0.503E+02   0.281E+01 -.209E+03 -.518E+02   0.226E-02 -.136E+01 0.153E+01   -.445E-05 0.161E-03 0.109E-03
   -.226E+01 0.261E+02 0.337E+00   0.220E+01 -.256E+02 -.459E-01   0.641E-01 -.568E+00 -.277E+00   -.882E-06 -.532E-04 -.436E-04
   -.278E+01 0.208E+03 -.520E+02   0.278E+01 -.207E+03 0.535E+02   -.336E-02 -.112E+01 -.158E+01   -.787E-05 0.242E-03 0.109E-03
   0.139E+02 -.345E+03 -.208E+02   -.170E+02 0.345E+03 0.195E+02   0.308E+01 -.115E+00 0.128E+01   -.230E-05 -.801E-03 -.385E-04
   -.188E+02 -.195E+03 0.182E+02   0.229E+02 0.188E+03 -.804E+00   -.404E+01 0.697E+01 -.174E+02   -.176E-04 -.123E-02 -.631E-05
   -.102E+01 -.451E+03 -.564E+01   0.233E+02 0.473E+03 0.123E+02   -.223E+02 -.214E+02 -.662E+01   -.120E-04 -.158E-02 0.224E-03
   0.259E+02 0.618E+03 0.504E+02   -.495E+02 -.639E+03 -.566E+02   0.236E+02 0.209E+02 0.628E+01   -.714E-04 0.833E-03 -.407E-04
   0.262E+02 0.621E+03 -.501E+02   -.500E+02 -.641E+03 0.566E+02   0.238E+02 0.209E+02 -.653E+01   -.870E-04 0.337E-03 -.311E-03
   -.214E+01 -.434E+03 0.110E+02   0.251E+02 0.455E+03 -.176E+02   -.230E+02 -.207E+02 0.660E+01   -.595E-05 -.150E-02 -.268E-03
   -.245E+02 -.349E+03 -.709E+02   0.579E+02 0.354E+03 0.596E+02   -.335E+02 -.458E+01 0.113E+02   -.889E-04 -.132E-02 0.261E-04
   0.262E+02 0.621E+03 0.504E+02   -.500E+02 -.642E+03 -.569E+02   0.238E+02 0.209E+02 0.648E+01   -.767E-04 0.161E-03 -.742E-05
   0.259E+02 0.616E+03 -.505E+02   -.495E+02 -.637E+03 0.566E+02   0.236E+02 0.206E+02 -.604E+01   -.693E-04 0.681E-03 0.351E-03
   0.409E+02 -.327E+03 0.503E+02   -.704E+02 0.329E+03 -.309E+02   0.294E+02 -.157E+01 -.195E+02   0.561E-04 -.133E-02 0.975E-07
   -.463E+02 -.444E+03 -.229E+02   0.684E+02 0.466E+03 0.291E+02   -.221E+02 -.213E+02 -.618E+01   -.189E-04 -.152E-02 0.214E-03
   0.258E+02 0.618E+03 0.503E+02   -.494E+02 -.639E+03 -.565E+02   0.236E+02 0.209E+02 0.620E+01   -.969E-04 0.842E-03 -.429E-04
   0.261E+02 0.620E+03 -.500E+02   -.499E+02 -.641E+03 0.566E+02   0.238E+02 0.209E+02 -.654E+01   -.888E-04 0.322E-03 -.306E-03
   -.462E+02 -.451E+03 0.607E+01   0.686E+02 0.472E+03 -.125E+02   -.224E+02 -.209E+02 0.646E+01   -.542E-04 -.156E-02 -.296E-03
   -.645E+00 -.202E+03 -.113E+02   -.108E+01 0.196E+03 -.617E+01   0.170E+01 0.618E+01 0.175E+02   0.974E-05 -.120E-02 0.714E-04
   0.261E+02 0.621E+03 0.505E+02   -.499E+02 -.642E+03 -.570E+02   0.238E+02 0.209E+02 0.647E+01   -.862E-04 0.155E-03 0.173E-05
   0.260E+02 0.617E+03 -.506E+02   -.496E+02 -.637E+03 0.567E+02   0.236E+02 0.207E+02 -.606E+01   -.880E-04 0.659E-03 0.344E-03
   0.402E+02 -.849E+02 0.314E+02   -.453E+02 0.858E+02 -.359E+02   0.512E+01 -.833E+00 0.451E+01   -.613E-04 -.230E-03 -.390E-04
   -.412E+02 0.108E+03 -.308E+02   0.464E+02 -.109E+03 0.354E+02   -.527E+01 0.805E+00 -.466E+01   -.289E-04 0.134E-03 0.103E-05
   -.417E+02 0.109E+03 0.312E+02   0.470E+02 -.110E+03 -.359E+02   -.530E+01 0.845E+00 0.470E+01   -.296E-04 0.387E-04 -.185E-04
   0.421E+02 -.854E+02 -.291E+02   -.472E+02 0.864E+02 0.336E+02   0.514E+01 -.105E+01 -.448E+01   -.628E-04 -.213E-03 0.362E-04
   0.483E+02 -.117E+03 -.117E+02   -.543E+02 0.122E+03 0.108E+02   0.607E+01 -.530E+01 0.101E+01   -.593E-04 -.158E-03 -.109E-04
   -.415E+02 0.109E+03 -.311E+02   0.468E+02 -.110E+03 0.358E+02   -.529E+01 0.836E+00 -.470E+01   -.169E-04 0.296E-04 -.319E-04
   -.412E+02 0.108E+03 0.305E+02   0.465E+02 -.109E+03 -.352E+02   -.527E+01 0.830E+00 0.466E+01   -.246E-04 0.125E-03 0.610E-04
   -.379E+02 -.116E+03 0.208E+02   0.437E+02 0.122E+03 -.209E+02   -.579E+01 -.567E+01 0.585E-01   0.492E-04 -.169E-03 0.144E-04
   0.379E+02 -.819E+02 0.295E+02   -.430E+02 0.828E+02 -.339E+02   0.515E+01 -.892E+00 0.441E+01   -.697E-04 -.207E-03 -.492E-04
   -.412E+02 0.108E+03 -.309E+02   0.465E+02 -.109E+03 0.355E+02   -.527E+01 0.812E+00 -.467E+01   -.256E-04 0.129E-03 0.181E-05
   -.416E+02 0.109E+03 0.312E+02   0.469E+02 -.110E+03 -.359E+02   -.530E+01 0.841E+00 0.471E+01   -.244E-04 0.369E-04 -.239E-04
   0.348E+02 -.848E+02 -.334E+02   -.398E+02 0.857E+02 0.378E+02   0.504E+01 -.942E+00 -.444E+01   -.871E-04 -.215E-03 0.428E-04
   -.416E+02 0.109E+03 -.311E+02   0.469E+02 -.110E+03 0.358E+02   -.530E+01 0.839E+00 -.470E+01   -.172E-04 0.280E-04 -.338E-04
   -.412E+02 0.108E+03 0.305E+02   0.465E+02 -.109E+03 -.352E+02   -.527E+01 0.817E+00 0.466E+01   -.244E-04 0.121E-03 0.552E-04
   0.116E+02 -.139E+03 -.119E+02   -.119E+02 0.146E+03 0.121E+02   0.256E+00 -.666E+01 -.151E+00   -.333E-04 -.308E-03 0.747E-04
   0.166E+02 -.480E+03 -.208E+02   -.175E+02 0.477E+03 0.218E+02   0.859E+00 0.300E+01 -.103E+01   -.184E-04 -.116E-02 0.143E-03
   -.210E+03 -.752E+03 -.531E+02   0.251E+03 0.766E+03 0.460E+02   -.413E+02 -.142E+02 0.705E+01   -.226E-03 -.123E-02 0.810E-04
   -.408E+02 -.766E+03 0.332E+03   0.499E+02 0.785E+03 -.375E+03   -.897E+01 -.195E+02 0.432E+02   -.443E-04 -.133E-02 0.405E-03
   0.488E+02 -.784E+03 -.327E+03   -.584E+02 0.802E+03 0.371E+03   0.950E+01 -.183E+02 -.432E+02   0.846E-04 -.101E-02 -.435E-03
   0.199E+03 -.745E+03 0.511E+02   -.239E+03 0.757E+03 -.451E+02   0.400E+02 -.128E+02 -.609E+01   0.193E-03 -.132E-02 0.205E-03
   0.159E+03 -.762E+03 -.199E+03   -.168E+03 0.771E+03 0.210E+03   0.918E+01 -.882E+01 -.111E+02   -.113E-02 0.500E-03 0.194E-02
   -.192E+03 -.696E+03 0.248E+03   0.202E+03 0.696E+03 -.260E+03   -.102E+02 -.175E-01 0.124E+02   0.110E-02 -.259E-03 -.120E-02
 -----------------------------------------------------------------------------------------------
   -.707E+02 0.465E+01 0.596E+01   0.568E-13 0.125E-11 -.398E-12   0.707E+02 -.465E+01 -.599E+01   -.143E-02 -.152E-01 0.123E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.49997      7.77315      0.68506         0.000669      0.007607      0.000931
      6.50228      9.75431      4.82075        -0.004051      0.007094     -0.006256
      0.75158      7.77188      2.09212         0.002289      0.005582      0.003982
      0.75335      9.70340      3.44490        -0.003131      0.002175      0.013158
      6.54941     13.70023      4.72088         0.004333      0.000667      0.008665
      0.79060     13.60899      3.33981        -0.006840     -0.025786     -0.007919
      6.51317     11.61234      0.70182         0.007499     -0.022349      0.013905
      6.47278      5.80245      4.79063         0.003391      0.001742     -0.000131
      0.76222     11.60982      2.09248        -0.012078     -0.017978     -0.013487
      0.72502      5.78436      3.40446         0.001905      0.000537      0.004478
      2.58722     16.62486      5.69064        -0.061950     -0.067775      0.075108
      6.50180      7.78860      6.11716         0.002367      0.002942      0.005042
      6.50709      9.71132     10.17698         0.006301      0.010450     -0.007068
      0.75505      7.79702      7.51579         0.002051      0.004073     -0.002364
      0.76098      9.77545      8.80162        -0.005516     -0.009522      0.004820
      6.51502     13.60657     10.28074        -0.001030     -0.014516      0.013209
      0.76669     13.70705      8.92067         0.002675     -0.023392      0.037163
      6.51421     11.75219      6.09966        -0.002514     -0.007843     -0.008156
      6.47318      5.78291     10.21572         0.001251      0.000677     -0.004091
      0.75763     11.77269      7.51272        -0.002552     -0.024499     -0.002550
      0.72636      5.80364      8.83220         0.002208      0.004952     -0.000850
      2.66708      7.77241      0.68543        -0.000379     -0.001316      0.001232
      2.67059      9.75368      4.81873         0.005156     -0.025957     -0.021374
      4.58341      7.77129      2.09035         0.000972      0.009506      0.005616
      4.58811      9.70197      3.44369         0.001019      0.018665      0.004916
      2.71985     13.64657      4.68643        -0.007531      0.061534      0.050149
      4.64482     13.61656      3.33748        -0.001824     -0.016635      0.006917
      2.67938     11.60359      0.71643         0.002062     -0.024509      0.031007
      2.64160      5.79939      4.78979         0.000535      0.003608     -0.000415
      4.60220     11.61350      2.09385         0.016990     -0.018719     -0.028923
      4.55713      5.78529      3.40364         0.000406     -0.001125      0.005946
      2.66956      7.78694      6.11517         0.000746     -0.001360      0.003335
      2.67467      9.71110     10.18077        -0.005766      0.000179     -0.008688
      4.58529      7.79335      7.51473        -0.000037     -0.007642     -0.007390
      4.59010      9.76633      8.80284         0.004813     -0.021227      0.014405
      2.66576     13.58921     10.30377         0.027988     -0.013033      0.000087
      4.57500     13.64372      8.94166         0.035297      0.003779     -0.007027
      2.67439     11.74108      6.10744        -0.001876     -0.037085     -0.002044
      2.64145      5.78228     10.21670         0.000714     -0.000888     -0.003179
      4.59511     11.74811      7.50133         0.003470     -0.015067      0.014300
      4.55718      5.80250      8.83195        -0.000998     -0.001325      0.002015
      4.60311     16.66139      8.04999        -0.074903      0.006801     -0.043907
      2.74590     15.00526      5.63045        -0.013985      0.036850     -0.022488
      0.85464     14.93463      2.30179        -0.004867      0.000048     -0.001467
      2.55815      4.50150      5.86643         0.000800      0.005654     -0.000077
      0.64048      4.47550      2.34099         0.001159      0.002460      0.001632
      2.77326     14.90992      0.50246         0.000493      0.007518      0.012800
      0.92950     15.13832      8.10291        -0.149999      0.084627     -0.009933
      2.55693      4.47534      0.44491         0.001700      0.000618     -0.000401
      0.64257      4.51377      7.74603         0.001684      0.002399      0.001917
      6.49923     15.06598      5.65786        -0.046793     -0.038282     -0.006921
      4.70417     14.93046      2.28892         0.004096      0.005653      0.002566
      6.38870      4.50649      5.86927         0.001154      0.000615     -0.001117
      4.47357      4.47631      2.34041         0.000621     -0.000903      0.001288
      6.60301     14.93029      0.48127         0.003510      0.019082      0.007855
      4.54966     15.03668      8.05724        -0.026627     -0.014658      0.019197
      6.38953      4.47652      0.44450         0.000046      0.001321     -0.000995
      4.47325      4.51146      7.74748         0.001301     -0.000372      0.001380
      0.09045     15.02243      1.64712        -0.006774      0.014284     -0.000440
      7.14938      4.42415      6.52147         0.003142     -0.000940      0.001240
      1.39904      4.38841      1.68877         0.003275     -0.000773     -0.001383
      2.00782     15.02777      1.14934        -0.007203      0.011687      0.010371
      0.17621     15.75522      7.99439         0.043221     -0.067089      0.030519
      7.14756      4.39059      1.09774         0.002667     -0.001160      0.001183
      1.40390      4.42774      7.09507         0.002619     -0.000894     -0.000217
      7.21706     15.73162      5.63002         0.014654      0.039978     -0.028248
      3.93002     15.02632      1.64581        -0.002907      0.006076      0.004773
      3.31810      4.41839      6.51914         0.003257      0.001868      0.001257
      5.23171      4.38984      1.68762         0.003212     -0.001244     -0.001353
      5.83879     15.03478      1.13666        -0.000017     -0.001133     -0.013640
      3.31532      4.38900      1.09750         0.003596     -0.000758      0.002236
      5.23440      4.42736      7.09602         0.003486     -0.001232     -0.001310
      3.48407     18.33684      6.94203        -0.028972     -0.059064      0.025663
      3.52694     17.29435      6.91596         0.033680      0.000063     -0.019868
      6.14458     17.06505      7.81697         0.074287     -0.011761     -0.055703
      2.87825     17.23009      4.24604         0.114280      0.024644     -0.086875
      4.29647     17.24030      9.50475        -0.033140     -0.032496      0.101469
      1.01063     16.94682      5.88645        -0.019846     -0.058649     -0.026789
      3.35618     20.06453      7.11191         0.045352      0.056241     -0.056820
      4.38926     19.79301      5.86205         0.029706      0.216695     -0.035867
 -----------------------------------------------------------------------------------
    total drift:                               -0.004988     -0.010693     -0.025415


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -444.3720852410 eV

  energy  without entropy=     -444.3534822191  energy(sigma->0) =     -444.36588423
 


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




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



volume of typ            1:    11.4 %

volume of typ            2:     1.2 %

volume of typ            3:     0.1 %

volume of typ            4:     0.1 %

volume of typ            5:     0.4 %
 
total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.724   0.925   0.057   1.706
    2        0.724   0.924   0.061   1.708
    3        0.724   0.925   0.057   1.706
    4        0.723   0.931   0.062   1.716
    5        0.704   0.926   0.164   1.793
    6        0.709   0.930   0.151   1.790
    7        0.726   0.938   0.059   1.723
    8        0.706   0.915   0.148   1.769
    9        0.725   0.940   0.059   1.725
   10        0.706   0.917   0.148   1.771
   11        0.628   0.956   0.485   2.069
   12        0.725   0.926   0.057   1.708
   13        0.723   0.930   0.062   1.715
   14        0.725   0.925   0.057   1.707
   15        0.724   0.921   0.060   1.705
   16        0.709   0.929   0.151   1.789
   17        0.705   0.926   0.164   1.794
   18        0.725   0.920   0.056   1.701
   19        0.706   0.917   0.148   1.772
   20        0.726   0.918   0.055   1.699
   21        0.706   0.915   0.148   1.770
   22        0.724   0.926   0.057   1.707
   23        0.723   0.925   0.061   1.708
   24        0.724   0.925   0.057   1.706
   25        0.723   0.930   0.062   1.715
   26        0.705   0.920   0.165   1.790
   27        0.709   0.928   0.152   1.790
   28        0.725   0.942   0.060   1.727
   29        0.706   0.915   0.148   1.769
   30        0.725   0.938   0.059   1.723
   31        0.706   0.917   0.148   1.771
   32        0.725   0.926   0.057   1.708
   33        0.723   0.930   0.062   1.715
   34        0.725   0.926   0.057   1.708
   35        0.723   0.924   0.060   1.708
   36        0.710   0.933   0.153   1.796
   37        0.704   0.921   0.167   1.792
   38        0.724   0.922   0.056   1.703
   39        0.706   0.918   0.148   1.772
   40        0.724   0.921   0.056   1.702
   41        0.706   0.916   0.148   1.770
   42        0.628   0.959   0.490   2.077
   43        1.236   2.975   0.005   4.216
   44        1.247   2.934   0.009   4.191
   45        1.247   2.932   0.009   4.188
   46        1.247   2.931   0.009   4.188
   47        1.247   2.936   0.009   4.192
   48        1.245   2.939   0.010   4.195
   49        1.247   2.931   0.009   4.188
   50        1.247   2.932   0.009   4.188
   51        1.244   2.942   0.010   4.196
   52        1.247   2.936   0.009   4.192
   53        1.247   2.932   0.009   4.188
   54        1.247   2.931   0.009   4.188
   55        1.247   2.934   0.009   4.190
   56        1.235   2.978   0.005   4.219
   57        1.247   2.931   0.009   4.188
   58        1.247   2.932   0.009   4.188
   59        0.137   0.006   0.000   0.143
   60        0.139   0.006   0.000   0.145
   61        0.139   0.006   0.000   0.145
   62        0.137   0.006   0.000   0.143
   63        0.147   0.006   0.000   0.153
   64        0.139   0.006   0.000   0.145
   65        0.139   0.006   0.000   0.145
   66        0.146   0.006   0.000   0.153
   67        0.137   0.006   0.000   0.143
   68        0.139   0.006   0.000   0.145
   69        0.139   0.006   0.000   0.145
   70        0.136   0.006   0.000   0.142
   71        0.139   0.006   0.000   0.145
   72        0.139   0.006   0.000   0.145
   73        0.144   0.004   0.000   0.149
   74        0.960   2.266   0.008   3.234
   75        1.472   3.754   0.005   5.231
   76        1.474   3.751   0.006   5.231
   77        1.474   3.751   0.006   5.231
   78        1.471   3.756   0.005   5.232
   79        1.503   3.556   0.004   5.063
   80        1.505   3.547   0.003   5.056
--------------------------------------------------
tot          61.83  110.41    5.01  177.25
 

 total amount of memory used by VASP MPI-rank0   810205. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       9190. kBytes
   fftplans  :      75476. kBytes
   grid      :     187729. kBytes
   one-center:        245. kBytes
   wavefun   :     507565. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      783.475
                            User time (sec):      781.295
                          System time (sec):        2.180
                         Elapsed time (sec):      783.699
  
                   Maximum memory used (kb):     1586856.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       179637
                          Major page faults:            0
                 Voluntary context switches:         9249