iterations/neb0_image06_iter57_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  20:57:15
 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  0.849  0.308  0.063-  13 2.36   3 2.37  24 2.37  19 2.38
   2  0.850  0.385  0.444-   4 2.35  25 2.35  12 2.35  18 2.37
   3  0.099  0.308  0.193-   4 2.36  22 2.37   1 2.37  10 2.39
   4  0.099  0.384  0.318-   9 2.34   2 2.35  23 2.35   3 2.36
   5  0.856  0.540  0.437-  51 1.68   6 2.35  27 2.35  18 2.37
   6  0.102  0.537  0.307-  44 1.69  26 2.35   9 2.35   5 2.35
   7  0.851  0.459  0.065-  13 2.34  30 2.35   9 2.35  16 2.37
   8  0.845  0.230  0.442-  53 1.69  10 2.36  31 2.36  12 2.39
   9  0.100  0.459  0.192-   4 2.34   6 2.35  28 2.35   7 2.35
  10  0.095  0.229  0.314-  46 1.69  29 2.36   8 2.36   3 2.39
  11  0.319  0.655  0.521-  76 1.59  43 1.60  78 1.61  74 1.76
  12  0.850  0.308  0.565-   2 2.35  34 2.37  14 2.37   8 2.39
  13  0.850  0.384  0.938-   7 2.34  35 2.35  15 2.35   1 2.36
  14  0.100  0.309  0.694-  15 2.37  12 2.37  32 2.37  21 2.39
  15  0.100  0.388  0.813-  13 2.35  33 2.36  14 2.37  20 2.39
  16  0.851  0.538  0.948-  55 1.69  17 2.35  37 2.36   7 2.37
  17  0.106  0.542  0.827-  48 1.68  36 2.33  16 2.35  20 2.40
  18  0.851  0.464  0.564-  20 2.37  40 2.37   2 2.37   5 2.37
  19  0.845  0.229  0.942-  57 1.69  21 2.36  41 2.36   1 2.38
  20  0.100  0.467  0.693-  38 2.37  18 2.37  15 2.39  17 2.40
  21  0.096  0.230  0.815-  50 1.69  39 2.36  19 2.36  14 2.39
  22  0.349  0.308  0.063-  33 2.36   3 2.37  24 2.37  39 2.38
  23  0.349  0.386  0.444-   4 2.35  25 2.35  32 2.36  38 2.36
  24  0.599  0.308  0.193-  25 2.36  22 2.37   1 2.37  31 2.39
  25  0.600  0.384  0.319-  30 2.34   2 2.35  23 2.35  24 2.36
  26  0.355  0.538  0.430-  43 1.69   6 2.35  27 2.35  38 2.38
  27  0.609  0.538  0.309-  52 1.69  26 2.35   5 2.35  30 2.36
  28  0.352  0.458  0.069-  36 2.34  33 2.34   9 2.35  30 2.35
  29  0.345  0.230  0.442-  45 1.69  31 2.36  10 2.36  32 2.39
  30  0.603  0.459  0.193-  25 2.34  28 2.35   7 2.35  27 2.36
  31  0.595  0.229  0.314-  54 1.69  29 2.36   8 2.36  24 2.39
  32  0.349  0.308  0.565-  23 2.36  34 2.37  14 2.37  29 2.39
  33  0.350  0.384  0.939-  28 2.34  35 2.35  15 2.36  22 2.36
  34  0.599  0.308  0.693-  35 2.36  12 2.37  32 2.37  41 2.39
  35  0.599  0.386  0.813-  33 2.35  13 2.35  34 2.36  40 2.38
  36  0.352  0.536  0.953-  47 1.69  17 2.33  28 2.34  37 2.35
  37  0.598  0.539  0.824-  56 1.68  36 2.35  16 2.36  40 2.39
  38  0.349  0.464  0.564-  40 2.36  23 2.36  20 2.37  26 2.38
  39  0.346  0.229  0.943-  49 1.69  21 2.36  41 2.36  22 2.38
  40  0.600  0.464  0.691-  38 2.36  18 2.37  35 2.38  37 2.39
  41  0.595  0.230  0.815-  58 1.69  39 2.36  19 2.36  34 2.39
  42  0.601  0.659  0.738-  77 1.59  75 1.59  56 1.60  74 1.79
  43  0.352  0.593  0.518-  11 1.60  26 1.69
  44  0.111  0.590  0.212-  59 1.01   6 1.69
  45  0.335  0.178  0.541-  68 1.01  29 1.69
  46  0.084  0.177  0.216-  61 1.00  10 1.69
  47  0.365  0.589  0.047-  62 1.01  36 1.69
  48  0.143  0.602  0.765-  63 0.97  17 1.68
  49  0.334  0.177  0.041-  71 1.00  39 1.69
  50  0.085  0.179  0.714-  65 1.01  21 1.69
  51  0.858  0.592  0.533-  66 0.98   5 1.68
  52  0.614  0.591  0.214-  67 1.01  27 1.69
  53  0.834  0.178  0.541-  60 1.01   8 1.69
  54  0.585  0.178  0.216-  69 1.00  31 1.69
  55  0.860  0.590  0.044-  70 1.01  16 1.69
  56  0.593  0.595  0.743-  42 1.60  37 1.68
  57  0.835  0.177  0.041-  64 1.00  19 1.69
  58  0.585  0.179  0.715-  72 1.01  41 1.69
  59  0.012  0.593  0.151-  44 1.01
  60  0.933  0.175  0.601-  53 1.01
  61  0.183  0.174  0.156-  46 1.00
  62  0.264  0.594  0.106-  47 1.01
  63  0.047  0.619  0.723-  48 0.97
  64  0.933  0.174  0.101-  57 1.00
  65  0.184  0.176  0.654-  50 1.01
  66  0.936  0.622  0.517-  51 0.98
  67  0.513  0.594  0.153-  52 1.01
  68  0.434  0.175  0.601-  45 1.01
  69  0.684  0.174  0.156-  54 1.00
  70  0.761  0.594  0.105-  55 1.01
  71  0.433  0.174  0.101-  49 1.00
  72  0.684  0.175  0.654-  58 1.01
  73  0.430  0.755  0.657-  79 0.98
  74  0.475  0.687  0.616-  80 1.48  11 1.76  42 1.79
  75  0.794  0.679  0.716-  42 1.59
  76  0.316  0.681  0.388-  11 1.59
  77  0.534  0.684  0.864-  42 1.59
  78  0.128  0.669  0.574-  11 1.61
  79  0.428  0.793  0.668-  73 0.98
  80  0.610  0.698  0.522-  74 1.48
 
  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)
     0.849238010  0.307714040  0.063285870
     0.849817470  0.385195680  0.444312110
     0.099244920  0.307568330  0.192514670
     0.099275380  0.383631010  0.318340720
     0.856297690  0.540098360  0.437126460
     0.101995340  0.537335250  0.307089090
     0.850732140  0.459045360  0.064978380
     0.845372410  0.229789420  0.442077940
     0.099547460  0.458613830  0.192298020
     0.095244460  0.229072450  0.314062670
     0.319013350  0.655294490  0.521348770
     0.849512930  0.308034260  0.565306030
     0.849911720  0.384224890  0.938407810
     0.099561430  0.309167160  0.693797210
     0.100147120  0.387607110  0.812637120
     0.851459320  0.538123410  0.947754010
     0.105670590  0.542017900  0.827325770
     0.851109920  0.463563040  0.563607760
     0.845393870  0.229040260  0.942469760
     0.099860980  0.466647410  0.692778770
     0.095614530  0.230139720  0.815017660
     0.349147930  0.307666910  0.063273000
     0.349105660  0.385725240  0.444087530
     0.599106090  0.307865480  0.192620400
     0.599873590  0.383998190  0.318689800
     0.354648700  0.537815010  0.429942210
     0.608893400  0.538457190  0.308508220
     0.351667620  0.458141970  0.068787370
     0.345259430  0.229787830  0.441912630
     0.602892860  0.459262160  0.193189990
     0.595343850  0.229336330  0.314168830
     0.348925620  0.308290450  0.564627650
     0.349720350  0.384249440  0.939270710
     0.598932740  0.308427640  0.693098110
     0.599337220  0.386265860  0.812920780
     0.351720260  0.536090860  0.953028680
     0.598143780  0.539167920  0.824368030
     0.349167730  0.463635310  0.564242680
     0.345537530  0.229012950  0.942622400
     0.600164560  0.464222100  0.690977530
     0.595342790  0.229747970  0.814816890
     0.600754420  0.658757050  0.738192690
     0.351615350  0.593079780  0.517755080
     0.110837820  0.590214240  0.211992300
     0.334722580  0.178216220  0.540591090
     0.084353300  0.177202680  0.216203420
     0.364904730  0.589183460  0.046889810
     0.143333510  0.601771700  0.765335870
     0.334482700  0.177315650  0.040891990
     0.084708610  0.179243840  0.714452570
     0.857608860  0.591874560  0.533443010
     0.613556450  0.591327990  0.213670860
     0.834465500  0.178270440  0.540882430
     0.584689610  0.177551770  0.216074440
     0.860297770  0.590479430  0.044233010
     0.593158400  0.595484540  0.742735650
     0.834568400  0.177331620  0.040721780
     0.584632940  0.178685600  0.714754500
     0.011951180  0.593136030  0.150570530
     0.933488540  0.175284680  0.601335980
     0.183159360  0.173887710  0.155794640
     0.263968660  0.593797300  0.105624170
     0.047171930  0.619129000  0.723060390
     0.933403960  0.174003390  0.101111990
     0.183998830  0.175803600  0.654329240
     0.936282810  0.621529240  0.516862030
     0.513467670  0.593713990  0.152793560
     0.433709150  0.174951380  0.600952680
     0.683518100  0.174238990  0.155675240
     0.761412360  0.594165580  0.105286590
     0.433315840  0.174073960  0.101303680
     0.683786450  0.175476430  0.654430880
     0.429670860  0.754736590  0.657494900
     0.474809050  0.686651190  0.615679570
     0.793840700  0.679435350  0.716037000
     0.315837360  0.681440080  0.388471260
     0.533718690  0.683524000  0.863913490
     0.127660040  0.669289000  0.573643620
     0.428019560  0.793071490  0.667708090
     0.610207920  0.698014510  0.521661260

  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) 
   0.84923801  0.30771404  0.06328587
   0.84981747  0.38519568  0.44431211
   0.09924492  0.30756833  0.19251467
   0.09927538  0.38363101  0.31834072
   0.85629769  0.54009836  0.43712646
   0.10199534  0.53733525  0.30708909
   0.85073214  0.45904536  0.06497838
   0.84537241  0.22978942  0.44207794
   0.09954746  0.45861383  0.19229802
   0.09524446  0.22907245  0.31406267
   0.31901335  0.65529449  0.52134877
   0.84951293  0.30803426  0.56530603
   0.84991172  0.38422489  0.93840781
   0.09956143  0.30916716  0.69379721
   0.10014712  0.38760711  0.81263712
   0.85145932  0.53812341  0.94775401
   0.10567059  0.54201790  0.82732577
   0.85110992  0.46356304  0.56360776
   0.84539387  0.22904026  0.94246976
   0.09986098  0.46664741  0.69277877
   0.09561453  0.23013972  0.81501766
   0.34914793  0.30766691  0.06327300
   0.34910566  0.38572524  0.44408753
   0.59910609  0.30786548  0.19262040
   0.59987359  0.38399819  0.31868980
   0.35464870  0.53781501  0.42994221
   0.60889340  0.53845719  0.30850822
   0.35166762  0.45814197  0.06878737
   0.34525943  0.22978783  0.44191263
   0.60289286  0.45926216  0.19318999
   0.59534385  0.22933633  0.31416883
   0.34892562  0.30829045  0.56462765
   0.34972035  0.38424944  0.93927071
   0.59893274  0.30842764  0.69309811
   0.59933722  0.38626586  0.81292078
   0.35172026  0.53609086  0.95302868
   0.59814378  0.53916792  0.82436803
   0.34916773  0.46363531  0.56424268
   0.34553753  0.22901295  0.94262240
   0.60016456  0.46422210  0.69097753
   0.59534279  0.22974797  0.81481689
   0.60075442  0.65875705  0.73819269
   0.35161535  0.59307978  0.51775508
   0.11083782  0.59021424  0.21199230
   0.33472258  0.17821622  0.54059109
   0.08435330  0.17720268  0.21620342
   0.36490473  0.58918346  0.04688981
   0.14333351  0.60177170  0.76533587
   0.33448270  0.17731565  0.04089199
   0.08470861  0.17924384  0.71445257
   0.85760886  0.59187456  0.53344301
   0.61355645  0.59132799  0.21367086
   0.83446550  0.17827044  0.54088243
   0.58468961  0.17755177  0.21607444
   0.86029777  0.59047943  0.04423301
   0.59315840  0.59548454  0.74273565
   0.83456840  0.17733162  0.04072178
   0.58463294  0.17868560  0.71475450
   0.01195118  0.59313603  0.15057053
   0.93348854  0.17528468  0.60133598
   0.18315936  0.17388771  0.15579464
   0.26396866  0.59379730  0.10562417
   0.04717193  0.61912900  0.72306039
   0.93340396  0.17400339  0.10111199
   0.18399883  0.17580360  0.65432924
   0.93628281  0.62152924  0.51686203
   0.51346767  0.59371399  0.15279356
   0.43370915  0.17495138  0.60095268
   0.68351810  0.17423899  0.15567524
   0.76141236  0.59416558  0.10528659
   0.43331584  0.17407396  0.10130368
   0.68378645  0.17547643  0.65443088
   0.42967086  0.75473659  0.65749490
   0.47480905  0.68665119  0.61567957
   0.79384070  0.67943535  0.71603700
   0.31583736  0.68144008  0.38847126
   0.53371869  0.68352400  0.86391349
   0.12766004  0.66928900  0.57364362
   0.42801956  0.79307149  0.66770809
   0.61020792  0.69801451  0.52166126
 
 position of ions in cartesian coordinates  (Angst):
   6.50779579  7.79322732  0.68584543
   6.51223625  9.75554283  4.81512586
   0.76052375  7.78953704  2.08633153
   0.76075716  9.71591569  3.44994115
   6.56189483 13.67863909  4.73725310
   0.78160049 13.60866001  3.32800431
   6.51924546 11.62587460  0.70418760
   6.47817332  5.81969281  4.79091358
   0.76284214 11.61494558  2.08398364
   0.72986782  5.80153468  3.40357881
   2.44463120 16.59611931  5.64999217
   6.50990253  7.80133728  6.12636843
   6.51295850  9.73095641 10.16976942
   0.76294919  7.83002933  7.51886075
   0.76743740  9.81661519  8.80675976
   6.52481792 13.62862111 10.27105662
   0.80976430 13.72725374  8.96594447
   6.52214043 11.74029026  6.10796383
   6.47833777  5.80071943 10.21378983
   0.76524468 11.81840564  7.50782365
   0.73270370  5.82856458  8.83255829
   2.67555550  7.79203370  0.68570595
   2.67523158  9.76895457  4.81269203
   4.59100988  7.79706272  2.08747736
   4.59689131  9.72521496  3.45372422
   2.71770845 13.62081051  4.65939551
   4.66601101 13.63707449  3.34338379
   2.69486414 11.60299516  0.74546661
   2.64575754  5.81965254  4.78912207
   4.62002828 11.63136532  2.09365015
   4.56217946  5.80821776  3.40472929
   2.67385192  7.80782559  6.11901665
   2.67994201  9.73157817 10.17912089
   4.58968148  7.81130010  7.51128442
   4.59278105  9.78264642  8.80983385
   2.69526752 13.57714434 10.32821959
   4.58363560 13.65507458  8.93389068
   2.67570723 11.74212059  6.11484463
   2.64788865  5.80002777 10.21544403
   4.59912104 11.75698175  7.48830315
   4.56217133  5.81864304  8.83038249
   4.60364120 16.68381280  7.99998611
   2.69446359 15.02045712  5.61104642
   0.84936130 14.94788389  2.29741567
   2.56501260  4.51353963  5.85852620
   0.64640777  4.48787051  2.34305268
   2.79630144 14.92177814  0.50815706
   1.09837902 15.24059043  8.29414381
   2.56317438  4.49073162  0.44315713
   0.64913055  4.53956534  7.74270826
   6.57194246 14.98993348  5.78106059
   4.70174443 14.97609094  2.31560666
   6.39459257  4.51491282  5.86168352
   4.48053495  4.49671164  2.34165489
   6.59254784 14.95460014  0.47936463
   4.54543214 15.08136056  8.04921935
   6.39538111  4.49113607  0.44131252
   4.48010068  4.52542724  7.74598035
   0.09158309 15.02188172  1.63177198
   7.15341603  4.43929486  6.51683436
   1.40356849  4.40391492  1.68838702
   2.02281824 15.03862918  1.14467659
   0.36148322 15.68018488  7.83599344
   7.15276789  4.40684466  1.09577692
   1.41000143  4.45243713  7.09113610
   7.17482880 15.74097384  5.60136820
   3.93475410 15.03651925  1.65586354
   3.32355659  4.43085364  6.51268044
   5.23786755  4.41281151  1.68709305
   5.83477906 15.04795631  1.14101815
   3.32054261  4.40863193  1.09785432
   5.23992394  4.44415116  7.09223760
   3.29261077 19.11460983  7.12544318
   3.63850923 17.39026537  6.67227958
   6.08328067 17.20751556  7.75987914
   2.42029327 17.25828775  4.20996405
   4.08993969 17.31106553  9.36245511
   0.97827165 16.95054707  6.21672506
   3.27995669 20.08548717  7.23612618
   4.67608431 17.67805508  5.65337871
 


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


 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   810232. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       9217. 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         2365
 Maximum index for augmentation-charges         4209 (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) : 0.2101077E+04  (-0.1160377E+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  =     23448.38741881
  -Hartree energ DENC   =    -37625.38916458
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       334.34350093
  PAW double counting   =     12718.18122056   -12039.97574188
  entropy T*S    EENTRO =        -0.02355092
  eigenvalues    EBANDS =      -532.32813192
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      2101.07742521 eV

  energy without entropy =     2101.10097613  energy(sigma->0) =     2101.08527552


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




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



 eigenvalue-minimisations  :  2120
 total energy-change (2. order) :-0.2237665E+04  (-0.2149402E+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  =     23448.38741881
  -Hartree energ DENC   =    -37625.38916458
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       334.34350093
  PAW double counting   =     12718.18122056   -12039.97574188
  entropy T*S    EENTRO =         0.00588631
  eigenvalues    EBANDS =     -2770.02234738
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -136.58735302 eV

  energy without entropy =     -136.59323932  energy(sigma->0) =     -136.58931512


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




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



 eigenvalue-minimisations  :  1904
 total energy-change (2. order) :-0.3257991E+03  (-0.3225382E+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  =     23448.38741881
  -Hartree energ DENC   =    -37625.38916458
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       334.34350093
  PAW double counting   =     12718.18122056   -12039.97574188
  entropy T*S    EENTRO =         0.00326071
  eigenvalues    EBANDS =     -3095.81883014
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -462.38646138 eV

  energy without entropy =     -462.38972209  energy(sigma->0) =     -462.38754828


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




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



 eigenvalue-minimisations  :  1960
 total energy-change (2. order) :-0.1243233E+02  (-0.1237219E+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  =     23448.38741881
  -Hartree energ DENC   =    -37625.38916458
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       334.34350093
  PAW double counting   =     12718.18122056   -12039.97574188
  entropy T*S    EENTRO =         0.00344360
  eigenvalues    EBANDS =     -3108.25134603
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -474.81879438 eV

  energy without entropy =     -474.82223798  energy(sigma->0) =     -474.81994225


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




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



 eigenvalue-minimisations  :  2136
 total energy-change (2. order) :-0.4481911E+00  (-0.4477742E+00)
 number of electron     326.0000167 magnetization 
 augmentation part       11.8124099 magnetization 

 Broyden mixing:
  rms(total) = 0.42129E+01    rms(broyden)= 0.42087E+01
  rms(prec ) = 0.43669E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     23448.38741881
  -Hartree energ DENC   =    -37625.38916458
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       334.34350093
  PAW double counting   =     12718.18122056   -12039.97574188
  entropy T*S    EENTRO =         0.00345189
  eigenvalues    EBANDS =     -3108.69954539
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -475.26698544 eV

  energy without entropy =     -475.27043733  energy(sigma->0) =     -475.26813607


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




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



 eigenvalue-minimisations  :  2000
 total energy-change (2. order) : 0.2922929E+02  (-0.1258971E+02)
 number of electron     326.0000154 magnetization 
 augmentation part        9.4730683 magnetization 

 Broyden mixing:
  rms(total) = 0.24840E+01    rms(broyden)= 0.24831E+01
  rms(prec ) = 0.25106E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0694
  1.0694

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     23448.38741881
  -Hartree energ DENC   =    -38016.97293864
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       362.19327790
  PAW double counting   =     19899.19465014   -19229.72587502
  entropy T*S    EENTRO =         0.00384976
  eigenvalues    EBANDS =     -2706.99994880
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -446.03769165 eV

  energy without entropy =     -446.04154140  energy(sigma->0) =     -446.03897490


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




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



 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.1523881E+00  (-0.1574440E+01)
 number of electron     326.0000154 magnetization 
 augmentation part        8.9187066 magnetization 

 Broyden mixing:
  rms(total) = 0.10506E+01    rms(broyden)= 0.10504E+01
  rms(prec ) = 0.10755E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1971
  1.1971  1.1971

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     23448.38741881
  -Hartree energ DENC   =    -38084.59067284
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       368.03184189
  PAW double counting   =     28251.36766970   -27581.94958079
  entropy T*S    EENTRO =         0.00329696
  eigenvalues    EBANDS =     -2645.32192772
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -446.19007977 eV

  energy without entropy =     -446.19337674  energy(sigma->0) =     -446.19117876


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




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



 eigenvalue-minimisations  :  2128
 total energy-change (2. order) : 0.5016615E+00  (-0.1839243E+00)
 number of electron     326.0000154 magnetization 
 augmentation part        9.1401321 magnetization 

 Broyden mixing:
  rms(total) = 0.44870E+00    rms(broyden)= 0.44865E+00
  rms(prec ) = 0.46212E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4725
  1.0389  1.0389  2.3397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     23448.38741881
  -Hartree energ DENC   =    -38099.30694285
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       369.97339521
  PAW double counting   =     31611.44642605   -30941.78815805
  entropy T*S    EENTRO =         0.00316635
  eigenvalues    EBANDS =     -2632.28559801
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -445.68841828 eV

  energy without entropy =     -445.69158463  energy(sigma->0) =     -445.68947373


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




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



 eigenvalue-minimisations  :  1912
 total energy-change (2. order) : 0.5117993E-01  (-0.5134794E-01)
 number of electron     326.0000154 magnetization 
 augmentation part        9.1974333 magnetization 

 Broyden mixing:
  rms(total) = 0.84476E-01    rms(broyden)= 0.84442E-01
  rms(prec ) = 0.89801E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4323
  2.4994  1.0904  1.0904  1.0492

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     23448.38741881
  -Hartree energ DENC   =    -38145.87361293
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       374.11582072
  PAW double counting   =     34655.40934334   -33985.95222436
  entropy T*S    EENTRO =         0.00318963
  eigenvalues    EBANDS =     -2589.60904776
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -445.63723834 eV

  energy without entropy =     -445.64042797  energy(sigma->0) =     -445.63830155


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




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



 eigenvalue-minimisations  :  1984
 total energy-change (2. order) :-0.9128264E-02  (-0.1261924E-01)
 number of electron     326.0000154 magnetization 
 augmentation part        9.1538058 magnetization 

 Broyden mixing:
  rms(total) = 0.50126E-01    rms(broyden)= 0.50085E-01
  rms(prec ) = 0.53838E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4539
  2.4063  1.7434  0.9808  1.0694  1.0694

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     23448.38741881
  -Hartree energ DENC   =    -38156.59032577
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       374.86850802
  PAW double counting   =     35042.21802886   -34372.72026913
  entropy T*S    EENTRO =         0.00318150
  eigenvalues    EBANDS =     -2579.69478311
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -445.64636661 eV

  energy without entropy =     -445.64954811  energy(sigma->0) =     -445.64742711


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




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



 eigenvalue-minimisations  :  2088
 total energy-change (2. order) :-0.4216863E-02  (-0.1970333E-02)
 number of electron     326.0000154 magnetization 
 augmentation part        9.1677935 magnetization 

 Broyden mixing:
  rms(total) = 0.18588E-01    rms(broyden)= 0.18572E-01
  rms(prec ) = 0.22367E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4408
  2.5217  1.9788  1.0883  0.9697  1.0432  1.0432

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     23448.38741881
  -Hartree energ DENC   =    -38155.53414497
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       374.74478956
  PAW double counting   =     34899.29095198   -34229.67060687
  entropy T*S    EENTRO =         0.00316834
  eigenvalues    EBANDS =     -2580.75403453
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -445.65058347 eV

  energy without entropy =     -445.65375181  energy(sigma->0) =     -445.65163958


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




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



 eigenvalue-minimisations  :  1880
 total energy-change (2. order) :-0.2438561E-02  (-0.5679116E-03)
 number of electron     326.0000154 magnetization 
 augmentation part        9.1707986 magnetization 

 Broyden mixing:
  rms(total) = 0.11569E-01    rms(broyden)= 0.11565E-01
  rms(prec ) = 0.14839E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4991
  2.8010  2.4540  0.9398  1.1066  1.1066  1.0427  1.0427

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     23448.38741881
  -Hartree energ DENC   =    -38158.03066484
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       374.90377795
  PAW double counting   =     34898.23478533   -34228.61272710
  entropy T*S    EENTRO =         0.00316702
  eigenvalues    EBANDS =     -2578.42065342
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -445.65302203 eV

  energy without entropy =     -445.65618905  energy(sigma->0) =     -445.65407770


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




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



 eigenvalue-minimisations  :  1968
 total energy-change (2. order) :-0.2475832E-02  (-0.3432859E-03)
 number of electron     326.0000154 magnetization 
 augmentation part        9.1644756 magnetization 

 Broyden mixing:
  rms(total) = 0.69135E-02    rms(broyden)= 0.69059E-02
  rms(prec ) = 0.92844E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4072
  2.6862  2.3405  1.0370  1.0370  1.0843  1.0843  0.9940  0.9940

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     23448.38741881
  -Hartree energ DENC   =    -38159.96172973
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       375.01195673
  PAW double counting   =     34881.51265622   -34211.88457140
  entropy T*S    EENTRO =         0.00316312
  eigenvalues    EBANDS =     -2576.60626581
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -445.65549786 eV

  energy without entropy =     -445.65866098  energy(sigma->0) =     -445.65655223


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




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



 eigenvalue-minimisations  :  1976
 total energy-change (2. order) :-0.8041156E-03  (-0.5312347E-04)
 number of electron     326.0000154 magnetization 
 augmentation part        9.1670352 magnetization 

 Broyden mixing:
  rms(total) = 0.48814E-02    rms(broyden)= 0.48791E-02
  rms(prec ) = 0.74064E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4059
  2.7773  2.1928  1.6548  1.0273  1.0273  1.1279  1.1279  0.9730  0.7448

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     23448.38741881
  -Hartree energ DENC   =    -38159.75090929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       375.00153269
  PAW double counting   =     34874.96964194   -34205.34351664
  entropy T*S    EENTRO =         0.00316321
  eigenvalues    EBANDS =     -2576.80550692
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -445.65630198 eV

  energy without entropy =     -445.65946519  energy(sigma->0) =     -445.65735638


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




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



 eigenvalue-minimisations  :  1960
 total energy-change (2. order) :-0.2026792E-02  (-0.5038350E-04)
 number of electron     326.0000154 magnetization 
 augmentation part        9.1672328 magnetization 

 Broyden mixing:
  rms(total) = 0.30653E-02    rms(broyden)= 0.30625E-02
  rms(prec ) = 0.50054E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4973
  3.4178  2.4243  2.2533  0.9946  0.9946  1.0670  1.0670  1.1193  0.9003  0.7343

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     23448.38741881
  -Hartree energ DENC   =    -38160.13316684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       375.02905453
  PAW double counting   =     34866.12292247   -34196.50759366
  entropy T*S    EENTRO =         0.00316307
  eigenvalues    EBANDS =     -2576.44200135
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -445.65832877 eV

  energy without entropy =     -445.66149184  energy(sigma->0) =     -445.65938313


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




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



 eigenvalue-minimisations  :  1880
 total energy-change (2. order) :-0.2365984E-02  (-0.4230049E-04)
 number of electron     326.0000154 magnetization 
 augmentation part        9.1677246 magnetization 

 Broyden mixing:
  rms(total) = 0.28533E-02    rms(broyden)= 0.28522E-02
  rms(prec ) = 0.35877E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5381
  3.8597  2.5799  2.4111  1.0097  1.0097  1.0584  1.0584  1.0832  1.0832  0.9718
  0.7934

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     23448.38741881
  -Hartree energ DENC   =    -38160.21120237
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       375.03740680
  PAW double counting   =     34853.73864922   -34184.12431005
  entropy T*S    EENTRO =         0.00316175
  eigenvalues    EBANDS =     -2576.37369313
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -445.66069475 eV

  energy without entropy =     -445.66385651  energy(sigma->0) =     -445.66174867


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




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



 eigenvalue-minimisations  :  1992
 total energy-change (2. order) :-0.1102014E-02  (-0.3169078E-04)
 number of electron     326.0000154 magnetization 
 augmentation part        9.1693017 magnetization 

 Broyden mixing:
  rms(total) = 0.19752E-02    rms(broyden)= 0.19731E-02
  rms(prec ) = 0.23669E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5598
  4.3555  2.5725  2.4222  1.2813  1.2813  1.0133  1.0133  0.9816  0.9816  0.9916
  0.9115  0.9115

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     23448.38741881
  -Hartree energ DENC   =    -38159.94770374
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       375.03185410
  PAW double counting   =     34859.06672890   -34189.45031461
  entropy T*S    EENTRO =         0.00316158
  eigenvalues    EBANDS =     -2576.63481603
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -445.66179677 eV

  energy without entropy =     -445.66495835  energy(sigma->0) =     -445.66285063


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




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



 eigenvalue-minimisations  :  1936
 total energy-change (2. order) :-0.5276859E-03  (-0.1280778E-04)
 number of electron     326.0000154 magnetization 
 augmentation part        9.1686807 magnetization 

 Broyden mixing:
  rms(total) = 0.19085E-02    rms(broyden)= 0.19069E-02
  rms(prec ) = 0.21187E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6414
  5.2996  2.7621  2.2020  2.2020  1.0066  1.0066  0.9990  0.9990  1.0721  1.0721
  1.0165  0.8501  0.8501

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     23448.38741881
  -Hartree energ DENC   =    -38159.78071381
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       375.03437199
  PAW double counting   =     34869.39175962   -34199.77560821
  entropy T*S    EENTRO =         0.00316171
  eigenvalues    EBANDS =     -2576.80458877
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -445.66232445 eV

  energy without entropy =     -445.66548616  energy(sigma->0) =     -445.66337836


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




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



 eigenvalue-minimisations  :  1584
 total energy-change (2. order) :-0.2321239E-03  (-0.3851970E-05)
 number of electron     326.0000154 magnetization 
 augmentation part        9.1684232 magnetization 

 Broyden mixing:
  rms(total) = 0.13064E-02    rms(broyden)= 0.13061E-02
  rms(prec ) = 0.14385E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7298
  6.5695  3.0068  2.3653  2.3653  1.0773  1.0773  0.9600  0.9600  1.0118  1.0118
  1.0152  1.0152  0.8912  0.8912

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     23448.38741881
  -Hartree energ DENC   =    -38159.58421701
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       375.03040532
  PAW double counting   =     34871.79919666   -34202.18249594
  entropy T*S    EENTRO =         0.00316184
  eigenvalues    EBANDS =     -2576.99790047
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -445.66255658 eV

  energy without entropy =     -445.66571842  energy(sigma->0) =     -445.66361052


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




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



 eigenvalue-minimisations  :  1752
 total energy-change (2. order) :-0.1157717E-03  (-0.4561643E-05)
 number of electron     326.0000154 magnetization 
 augmentation part        9.1684823 magnetization 

 Broyden mixing:
  rms(total) = 0.57934E-03    rms(broyden)= 0.57792E-03
  rms(prec ) = 0.66429E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6838
  6.7048  3.0334  2.3705  2.3705  1.0592  1.0592  0.9937  0.9937  1.0055  1.0055
  1.0588  1.0588  0.9142  0.9142  0.7143

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     23448.38741881
  -Hartree energ DENC   =    -38159.41171487
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       375.02786718
  PAW double counting   =     34872.45487308   -34202.83765138
  entropy T*S    EENTRO =         0.00316203
  eigenvalues    EBANDS =     -2577.16850142
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -445.66267235 eV

  energy without entropy =     -445.66583438  energy(sigma->0) =     -445.66372636


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




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



 eigenvalue-minimisations  :  1048
 total energy-change (2. order) :-0.3901434E-04  (-0.6333554E-06)
 number of electron     326.0000154 magnetization 
 augmentation part        9.1682898 magnetization 

 Broyden mixing:
  rms(total) = 0.46240E-03    rms(broyden)= 0.46228E-03
  rms(prec ) = 0.53308E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6861
  6.9708  3.1065  2.4828  2.2358  1.0519  1.0519  1.3171  1.3171  0.9257  0.9257
  0.9933  0.9933  0.8870  0.8870  0.9157  0.9157

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     23448.38741881
  -Hartree energ DENC   =    -38159.34953512
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       375.02788386
  PAW double counting   =     34871.63437761   -34202.01722576
  entropy T*S    EENTRO =         0.00316201
  eigenvalues    EBANDS =     -2577.23066699
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -445.66271136 eV

  energy without entropy =     -445.66587338  energy(sigma->0) =     -445.66376537


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




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



 eigenvalue-minimisations  :  1160
 total energy-change (2. order) :-0.4060282E-04  (-0.3411063E-06)
 number of electron     326.0000154 magnetization 
 augmentation part        9.1682770 magnetization 

 Broyden mixing:
  rms(total) = 0.29957E-03    rms(broyden)= 0.29947E-03
  rms(prec ) = 0.35679E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7213
  7.4009  3.1391  2.4060  2.4060  1.9467  1.0447  1.0447  0.9863  0.9863  1.1690
  1.1690  1.0372  1.0372  0.9399  0.9399  0.8045  0.8045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     23448.38741881
  -Hartree energ DENC   =    -38159.25846839
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       375.02729343
  PAW double counting   =     34870.43696372   -34200.81958680
  entropy T*S    EENTRO =         0.00316198
  eigenvalues    EBANDS =     -2577.32140893
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -445.66275197 eV

  energy without entropy =     -445.66591395  energy(sigma->0) =     -445.66380596


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




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



 eigenvalue-minimisations  :  1104
 total energy-change (2. order) :-0.3225227E-04  (-0.1975454E-06)
 number of electron     326.0000154 magnetization 
 augmentation part        9.1682688 magnetization 

 Broyden mixing:
  rms(total) = 0.18597E-03    rms(broyden)= 0.18589E-03
  rms(prec ) = 0.22365E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7593
  7.6426  3.6221  2.6754  2.2762  2.2762  1.0666  1.0666  1.2915  1.2915  0.9587
  0.9587  1.0238  1.0238  0.9782  0.9361  0.9361  0.8220  0.8220

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     23448.38741881
  -Hartree energ DENC   =    -38159.16646957
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       375.02682587
  PAW double counting   =     34868.91373410   -34199.29645205
  entropy T*S    EENTRO =         0.00316193
  eigenvalues    EBANDS =     -2577.41287752
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -445.66278422 eV

  energy without entropy =     -445.66594615  energy(sigma->0) =     -445.66383820


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




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



 eigenvalue-minimisations  :  1112
 total energy-change (2. order) :-0.1928123E-04  (-0.2631601E-06)
 number of electron     326.0000154 magnetization 
 augmentation part        9.1682864 magnetization 

 Broyden mixing:
  rms(total) = 0.12058E-03    rms(broyden)= 0.12038E-03
  rms(prec ) = 0.13945E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7651
  7.8344  4.0417  2.8799  2.3167  2.3167  1.0627  1.0627  1.2264  1.2264  0.9870
  0.9870  1.0952  1.0952  0.9389  0.9389  0.9398  0.9050  0.8411  0.8411

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     23448.38741881
  -Hartree energ DENC   =    -38159.08899217
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       375.02622818
  PAW double counting   =     34868.55731281   -34198.94022554
  entropy T*S    EENTRO =         0.00316191
  eigenvalues    EBANDS =     -2577.48958171
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -445.66280350 eV

  energy without entropy =     -445.66596541  energy(sigma->0) =     -445.66385747


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




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



 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.7274270E-05  (-0.9651653E-07)
 number of electron     326.0000154 magnetization 
 augmentation part        9.1682864 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     23448.38741881
  -Hartree energ DENC   =    -38159.05707847
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       375.02623074
  PAW double counting   =     34868.61828898   -34199.00110580
  entropy T*S    EENTRO =         0.00316191
  eigenvalues    EBANDS =     -2577.52160116
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -445.66281077 eV

  energy without entropy =     -445.66597268  energy(sigma->0) =     -445.66386474


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




 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 -89.3084       2 -89.3442       3 -89.3043       4 -89.3254       5 -89.6503
       6 -89.6074       7 -89.2248       8 -89.6603       9 -89.2215      10 -89.6542
      11 -91.4819      12 -89.2662      13 -89.3172      14 -89.2858      15 -89.3806
      16 -89.6017      17 -89.5936      18 -89.3496      19 -89.6546      20 -89.3756
      21 -89.6653      22 -89.3009      23 -89.3700      24 -89.3100      25 -89.3289
      26 -89.8347      27 -89.6042      28 -89.1870      29 -89.6637      30 -89.2219
      31 -89.6550      32 -89.2770      33 -89.3241      34 -89.2791      35 -89.3717
      36 -89.5195      37 -89.8357      38 -89.3845      39 -89.6492      40 -89.3996
      41 -89.6623      42 -91.3557      43 -77.0023      44 -76.5056      45 -76.4738
      46 -76.4749      47 -76.4492      48 -76.3977      49 -76.4741      50 -76.4790
      51 -76.4991      52 -76.4751      53 -76.4660      54 -76.4744      55 -76.4922
      56 -76.9154      57 -76.4793      58 -76.4698      59 -39.7080      60 -39.7828
      61 -39.8117      62 -39.6992      63 -40.4223      64 -39.8137      65 -39.7862
      66 -40.5387      67 -39.6322      68 -39.7923      69 -39.8104      70 -39.6981
      71 -39.8106      72 -39.7791      73 -39.1143      74 -71.1148      75 -81.4978
      76 -81.4174      77 -81.3307      78 -81.8749      79 -79.0277      80 -81.9001
 
 
 
 E-fermi :  -0.0655     XC(G=0):  -5.5287     alpha+bet : -5.7814


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.2927      2.00000
      2     -26.1100      2.00000
      3     -25.8298      2.00000
      4     -25.4783      2.00000
      5     -25.3566      2.00000
      6     -23.2833      2.00000
      7     -21.2765      2.00000
      8     -21.2047      2.00000
      9     -21.1614      2.00000
     10     -21.0972      2.00000
     11     -20.9494      2.00000
     12     -20.7743      2.00000
     13     -20.6966      2.00000
     14     -20.6864      2.00000
     15     -20.6765      2.00000
     16     -20.6738      2.00000
     17     -20.6727      2.00000
     18     -20.6688      2.00000
     19     -20.6592      2.00000
     20     -20.2376      2.00000
     21     -20.1770      2.00000
     22     -20.1372      2.00000
     23     -16.5718      2.00000
     24     -11.8934      2.00000
     25     -11.2791      2.00000
     26     -11.0953      2.00000
     27     -10.8287      2.00000
     28     -10.7774      2.00000
     29     -10.6271      2.00000
     30     -10.3785      2.00000
     31     -10.3164      2.00000
     32     -10.2128      2.00000
     33     -10.0804      2.00000
     34      -9.9048      2.00000
     35      -9.8930      2.00000
     36      -9.7589      2.00000
     37      -9.7474      2.00000
     38      -9.6702      2.00000
     39      -9.6368      2.00000
     40      -9.6087      2.00000
     41      -9.5203      2.00000
     42      -9.3582      2.00000
     43      -9.1870      2.00000
     44      -9.1791      2.00000
     45      -9.1322      2.00000
     46      -9.0893      2.00000
     47      -8.9439      2.00000
     48      -8.8899      2.00000
     49      -8.8563      2.00000
     50      -8.6428      2.00000
     51      -8.6316      2.00000
     52      -8.5887      2.00000
     53      -8.3479      2.00000
     54      -8.3394      2.00000
     55      -8.1996      2.00000
     56      -8.1448      2.00000
     57      -8.1184      2.00000
     58      -7.9898      2.00000
     59      -7.8231      2.00000
     60      -7.7451      2.00000
     61      -7.6863      2.00000
     62      -7.5480      2.00000
     63      -7.4252      2.00000
     64      -7.4082      2.00000
     65      -7.3409      2.00000
     66      -7.2770      2.00000
     67      -7.1680      2.00000
     68      -7.1365      2.00000
     69      -7.1100      2.00000
     70      -6.8161      2.00000
     71      -6.7321      2.00000
     72      -6.6551      2.00000
     73      -6.6134      2.00000
     74      -6.5667      2.00000
     75      -6.4901      2.00000
     76      -6.4315      2.00000
     77      -6.3759      2.00000
     78      -6.3432      2.00000
     79      -6.3204      2.00000
     80      -6.2983      2.00000
     81      -6.2725      2.00000
     82      -6.1823      2.00000
     83      -6.1273      2.00000
     84      -6.0599      2.00000
     85      -6.0303      2.00000
     86      -5.9069      2.00000
     87      -5.8674      2.00000
     88      -5.7721      2.00000
     89      -5.6689      2.00000
     90      -5.6104      2.00000
     91      -5.4623      2.00000
     92      -5.3727      2.00000
     93      -5.3397      2.00000
     94      -5.2299      2.00000
     95      -5.2105      2.00000
     96      -5.1563      2.00000
     97      -5.1007      2.00000
     98      -5.0652      2.00000
     99      -4.9465      2.00000
    100      -4.8384      2.00000
    101      -4.7956      2.00000
    102      -4.7346      2.00000
    103      -4.6153      2.00000
    104      -4.5313      2.00000
    105      -4.5066      2.00000
    106      -4.4952      2.00000
    107      -4.4783      2.00000
    108      -4.3727      2.00000
    109      -4.3202      2.00000
    110      -4.2750      2.00000
    111      -4.2366      2.00000
    112      -4.2059      2.00000
    113      -4.1685      2.00000
    114      -4.1646      2.00000
    115      -4.1556      2.00000
    116      -4.0822      2.00000
    117      -4.0578      2.00000
    118      -4.0310      2.00000
    119      -3.9800      2.00000
    120      -3.8959      2.00000
    121      -3.8775      2.00000
    122      -3.7360      2.00000
    123      -3.6787      2.00000
    124      -3.6188      2.00000
    125      -3.5984      2.00000
    126      -3.4006      2.00000
    127      -3.3290      2.00000
    128      -3.2620      2.00000
    129      -3.2570      2.00000
    130      -3.2242      2.00000
    131      -3.1556      2.00000
    132      -3.1393      2.00000
    133      -3.1356      2.00000
    134      -3.1015      2.00000
    135      -3.0480      2.00000
    136      -3.0171      2.00000
    137      -2.9885      2.00000
    138      -2.7862      2.00000
    139      -2.7114      2.00000
    140      -2.6803      2.00000
    141      -2.2698      2.00000
    142      -2.2412      2.00000
    143      -2.1267      2.00000
    144      -2.0083      2.00000
    145      -1.8962      2.00000
    146      -1.8828      2.00000
    147      -1.8359      2.00000
    148      -1.8303      2.00000
    149      -1.7716      2.00000
    150      -1.7634      2.00000
    151      -1.7388      2.00000
    152      -1.7231      2.00000
    153      -1.7048      2.00000
    154      -1.6837      2.00000
    155      -1.4847      2.00000
    156      -1.4418      2.00000
    157      -1.4177      2.00000
    158      -1.3319      2.00000
    159      -1.2216      2.00000
    160      -1.0062      2.00000
    161      -0.8867      2.00000
    162      -0.5592      2.00266
    163      -0.2326      1.99719
    164       0.7652     -0.00000
    165       1.0943     -0.00000
    166       1.1121     -0.00000
    167       1.1356     -0.00000
    168       1.1594     -0.00000
    169       1.1703     -0.00000
    170       1.2818     -0.00000
    171       1.3211     -0.00000
    172       1.3550     -0.00000
    173       1.3651     -0.00000
    174       1.4678     -0.00000
    175       1.4885     -0.00000
    176       1.6591     -0.00000
    177       1.6923     -0.00000
    178       1.8408     -0.00000
    179       1.9283     -0.00000
    180       1.9957     -0.00000
    181       2.1254     -0.00000
    182       2.1406     -0.00000
    183       2.5143     -0.00000
    184       2.5259     -0.00000
    185       2.6194     -0.00000
    186       2.6295     -0.00000
    187       2.7259     -0.00000
    188       2.7302     -0.00000
    189       2.8206     -0.00000
    190       2.8770     -0.00000
    191       2.9044     -0.00000
    192       2.9404     -0.00000
    193       2.9450     -0.00000
    194       2.9530     -0.00000
    195       2.9993     -0.00000
    196       3.2760     -0.00000
    197       3.2929     -0.00000
    198       3.3525     -0.00000
    199       3.4285     -0.00000
    200       3.5371     -0.00000
    201       3.5984     -0.00000
    202       3.6550     -0.00000
    203       3.6835     -0.00000
    204       3.7081     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.2826      2.00000
      2     -26.1254      2.00000
      3     -25.8220      2.00000
      4     -25.4771      2.00000
      5     -25.3574      2.00000
      6     -23.2824      2.00000
      7     -21.1185      2.00000
      8     -21.1081      2.00000
      9     -21.0751      2.00000
     10     -21.0482      2.00000
     11     -21.0462      2.00000
     12     -21.0150      2.00000
     13     -21.0131      2.00000
     14     -20.9495      2.00000
     15     -20.7760      2.00000
     16     -20.6585      2.00000
     17     -20.3574      2.00000
     18     -20.3560      2.00000
     19     -20.3181      2.00000
     20     -20.3154      2.00000
     21     -20.3074      2.00000
     22     -20.2806      2.00000
     23     -16.5705      2.00000
     24     -11.3946      2.00000
     25     -11.3541      2.00000
     26     -11.0549      2.00000
     27     -10.8969      2.00000
     28     -10.7355      2.00000
     29     -10.5129      2.00000
     30     -10.4076      2.00000
     31     -10.3914      2.00000
     32     -10.3376      2.00000
     33     -10.2687      2.00000
     34     -10.1820      2.00000
     35     -10.1050      2.00000
     36     -10.0294      2.00000
     37      -9.8814      2.00000
     38      -9.8276      2.00000
     39      -9.7916      2.00000
     40      -9.7233      2.00000
     41      -9.5693      2.00000
     42      -9.2635      2.00000
     43      -9.2202      2.00000
     44      -9.1782      2.00000
     45      -9.0445      2.00000
     46      -8.9992      2.00000
     47      -8.9896      2.00000
     48      -8.9209      2.00000
     49      -8.8745      2.00000
     50      -8.8719      2.00000
     51      -8.7301      2.00000
     52      -8.5153      2.00000
     53      -8.2913      2.00000
     54      -8.2070      2.00000
     55      -8.1707      2.00000
     56      -7.9911      2.00000
     57      -7.9843      2.00000
     58      -7.9287      2.00000
     59      -7.8662      2.00000
     60      -7.7619      2.00000
     61      -7.6565      2.00000
     62      -7.6434      2.00000
     63      -7.5564      2.00000
     64      -7.4200      2.00000
     65      -7.2041      2.00000
     66      -7.0717      2.00000
     67      -7.0161      2.00000
     68      -7.0142      2.00000
     69      -7.0046      2.00000
     70      -6.9837      2.00000
     71      -6.6639      2.00000
     72      -6.6131      2.00000
     73      -6.4652      2.00000
     74      -6.3835      2.00000
     75      -6.3262      2.00000
     76      -6.2991      2.00000
     77      -6.2921      2.00000
     78      -6.1871      2.00000
     79      -6.1664      2.00000
     80      -6.1025      2.00000
     81      -6.0578      2.00000
     82      -5.9782      2.00000
     83      -5.8528      2.00000
     84      -5.7428      2.00000
     85      -5.6542      2.00000
     86      -5.5792      2.00000
     87      -5.5355      2.00000
     88      -5.5258      2.00000
     89      -5.4425      2.00000
     90      -5.4339      2.00000
     91      -5.4261      2.00000
     92      -5.2952      2.00000
     93      -5.2819      2.00000
     94      -5.1589      2.00000
     95      -5.1176      2.00000
     96      -4.9863      2.00000
     97      -4.9559      2.00000
     98      -4.9438      2.00000
     99      -4.8773      2.00000
    100      -4.8681      2.00000
    101      -4.8488      2.00000
    102      -4.8078      2.00000
    103      -4.7032      2.00000
    104      -4.6763      2.00000
    105      -4.6019      2.00000
    106      -4.5440      2.00000
    107      -4.4959      2.00000
    108      -4.4669      2.00000
    109      -4.4322      2.00000
    110      -4.4100      2.00000
    111      -4.3946      2.00000
    112      -4.3418      2.00000
    113      -4.2971      2.00000
    114      -4.2401      2.00000
    115      -4.1709      2.00000
    116      -4.1042      2.00000
    117      -3.9994      2.00000
    118      -3.9915      2.00000
    119      -3.9463      2.00000
    120      -3.9156      2.00000
    121      -3.8744      2.00000
    122      -3.8350      2.00000
    123      -3.7371      2.00000
    124      -3.6938      2.00000
    125      -3.5209      2.00000
    126      -3.5139      2.00000
    127      -3.4983      2.00000
    128      -3.4813      2.00000
    129      -3.3882      2.00000
    130      -3.3655      2.00000
    131      -3.2630      2.00000
    132      -3.2074      2.00000
    133      -3.1547      2.00000
    134      -3.1362      2.00000
    135      -3.0738      2.00000
    136      -3.0231      2.00000
    137      -2.9536      2.00000
    138      -2.9019      2.00000
    139      -2.8281      2.00000
    140      -2.8082      2.00000
    141      -2.7431      2.00000
    142      -2.6551      2.00000
    143      -2.6267      2.00000
    144      -2.6218      2.00000
    145      -2.5906      2.00000
    146      -2.4989      2.00000
    147      -2.4519      2.00000
    148      -2.3203      2.00000
    149      -2.2536      2.00000
    150      -1.8729      2.00000
    151      -1.8534      2.00000
    152      -1.7870      2.00000
    153      -1.7771      2.00000
    154      -1.7452      2.00000
    155      -1.7247      2.00000
    156      -1.5987      2.00000
    157      -1.5578      2.00000
    158      -1.4942      2.00000
    159      -1.4815      2.00000
    160      -1.4596      2.00000
    161      -1.4228      2.00000
    162      -1.2882      2.00000
    163      -1.2781      2.00000
    164       0.8193     -0.00000
    165       0.8336     -0.00000
    166       1.2254     -0.00000
    167       1.3050     -0.00000
    168       1.3442     -0.00000
    169       1.9574     -0.00000
    170       1.9941     -0.00000
    171       2.0307     -0.00000
    172       2.0641     -0.00000
    173       2.0777     -0.00000
    174       2.1102     -0.00000
    175       2.2547     -0.00000
    176       2.2666     -0.00000
    177       2.4430     -0.00000
    178       2.4677     -0.00000
    179       2.5928     -0.00000
    180       2.5997     -0.00000
    181       2.7054     -0.00000
    182       2.7217     -0.00000
    183       2.8174     -0.00000
    184       2.8351     -0.00000
    185       2.8423     -0.00000
    186       2.8628     -0.00000
    187       2.8643     -0.00000
    188       2.8787     -0.00000
    189       3.0365     -0.00000
    190       3.0589     -0.00000
    191       3.1092     -0.00000
    192       3.1212     -0.00000
    193       3.2667     -0.00000
    194       3.3087     -0.00000
    195       3.7692     -0.00000
    196       3.8016     -0.00000
    197       3.8272     -0.00000
    198       3.8432     -0.00000
    199       3.8889     -0.00000
    200       3.9193     -0.00000
    201       3.9374     -0.00000
    202       3.9461     -0.00000
    203       4.0404     -0.00000
    204       4.1053     -0.00000

 k-point     3 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -26.2921      2.00000
      2     -26.1095      2.00000
      3     -25.8294      2.00000
      4     -25.4779      2.00000
      5     -25.3563      2.00000
      6     -23.2829      2.00000
      7     -21.2748      2.00000
      8     -21.1877      2.00000
      9     -21.1793      2.00000
     10     -21.1004      2.00000
     11     -20.9479      2.00000
     12     -20.7749      2.00000
     13     -20.6965      2.00000
     14     -20.6864      2.00000
     15     -20.6760      2.00000
     16     -20.6732      2.00000
     17     -20.6732      2.00000
     18     -20.6691      2.00000
     19     -20.6571      2.00000
     20     -20.2151      2.00000
     21     -20.1978      2.00000
     22     -20.1374      2.00000
     23     -16.5717      2.00000
     24     -11.6489      2.00000
     25     -11.6202      2.00000
     26     -11.1282      2.00000
     27     -11.0711      2.00000
     28     -10.8062      2.00000
     29     -10.5164      2.00000
     30     -10.3062      2.00000
     31     -10.1953      2.00000
     32      -9.8833      2.00000
     33      -9.8657      2.00000
     34      -9.8147      2.00000
     35      -9.7598      2.00000
     36      -9.7336      2.00000
     37      -9.7104      2.00000
     38      -9.6427      2.00000
     39      -9.6287      2.00000
     40      -9.6217      2.00000
     41      -9.6190      2.00000
     42      -9.5176      2.00000
     43      -9.3631      2.00000
     44      -9.2110      2.00000
     45      -9.2035      2.00000
     46      -9.1044      2.00000
     47      -9.0826      2.00000
     48      -8.9500      2.00000
     49      -8.8468      2.00000
     50      -8.7824      2.00000
     51      -8.7707      2.00000
     52      -8.6023      2.00000
     53      -8.3320      2.00000
     54      -8.3163      2.00000
     55      -8.2428      2.00000
     56      -8.1840      2.00000
     57      -8.1188      2.00000
     58      -7.9617      2.00000
     59      -7.7799      2.00000
     60      -7.7606      2.00000
     61      -7.7509      2.00000
     62      -7.6860      2.00000
     63      -7.6211      2.00000
     64      -7.3676      2.00000
     65      -7.3216      2.00000
     66      -7.2632      2.00000
     67      -7.0940      2.00000
     68      -7.0535      2.00000
     69      -6.7664      2.00000
     70      -6.7555      2.00000
     71      -6.6577      2.00000
     72      -6.5959      2.00000
     73      -6.4872      2.00000
     74      -6.3862      2.00000
     75      -6.3548      2.00000
     76      -6.3383      2.00000
     77      -6.3253      2.00000
     78      -6.3211      2.00000
     79      -6.3117      2.00000
     80      -6.2701      2.00000
     81      -6.2092      2.00000
     82      -6.1921      2.00000
     83      -6.1507      2.00000
     84      -6.1262      2.00000
     85      -5.9980      2.00000
     86      -5.9681      2.00000
     87      -5.9480      2.00000
     88      -5.6843      2.00000
     89      -5.6690      2.00000
     90      -5.6512      2.00000
     91      -5.6303      2.00000
     92      -5.5011      2.00000
     93      -5.3881      2.00000
     94      -5.3137      2.00000
     95      -5.1815      2.00000
     96      -5.0444      2.00000
     97      -4.9672      2.00000
     98      -4.9513      2.00000
     99      -4.9204      2.00000
    100      -4.9135      2.00000
    101      -4.8989      2.00000
    102      -4.8833      2.00000
    103      -4.7844      2.00000
    104      -4.7740      2.00000
    105      -4.6993      2.00000
    106      -4.5981      2.00000
    107      -4.5728      2.00000
    108      -4.5145      2.00000
    109      -4.3951      2.00000
    110      -4.3305      2.00000
    111      -4.2825      2.00000
    112      -4.2789      2.00000
    113      -4.2551      2.00000
    114      -4.2047      2.00000
    115      -4.1091      2.00000
    116      -4.0690      2.00000
    117      -4.0495      2.00000
    118      -4.0161      2.00000
    119      -3.9728      2.00000
    120      -3.9517      2.00000
    121      -3.9060      2.00000
    122      -3.8654      2.00000
    123      -3.7001      2.00000
    124      -3.6024      2.00000
    125      -3.1817      2.00000
    126      -3.1549      2.00000
    127      -3.1442      2.00000
    128      -3.1363      2.00000
    129      -3.1236      2.00000
    130      -3.1137      2.00000
    131      -3.0258      2.00000
    132      -2.9983      2.00000
    133      -2.9650      2.00000
    134      -2.9626      2.00000
    135      -2.9575      2.00000
    136      -2.9190      2.00000
    137      -2.7813      2.00000
    138      -2.7321      2.00000
    139      -2.6899      2.00000
    140      -2.5014      2.00000
    141      -2.4681      2.00000
    142      -2.4239      2.00000
    143      -2.3335      2.00000
    144      -2.3048      2.00000
    145      -2.2595      2.00000
    146      -2.2263      2.00000
    147      -2.2003      2.00000
    148      -1.8288      2.00000
    149      -1.7962      2.00000
    150      -1.7752      2.00000
    151      -1.7662      2.00000
    152      -1.6583      2.00000
    153      -1.6517      2.00000
    154      -1.5120      2.00000
    155      -1.4841      2.00000
    156      -1.2430      2.00000
    157      -1.1982      2.00000
    158      -1.1377      2.00000
    159      -1.1287      2.00000
    160      -0.7976      2.00000
    161      -0.7566      2.00001
    162      -0.7062      2.00006
    163      -0.6974      2.00007
    164       0.7801     -0.00000
    165       0.8592     -0.00000
    166       1.2683     -0.00000
    167       1.4077     -0.00000
    168       1.4195     -0.00000
    169       1.4671     -0.00000
    170       1.4731     -0.00000
    171       1.4857     -0.00000
    172       1.5203     -0.00000
    173       1.5398     -0.00000
    174       1.5647     -0.00000
    175       1.5829     -0.00000
    176       1.6026     -0.00000
    177       1.6322     -0.00000
    178       1.6641     -0.00000
    179       1.9159     -0.00000
    180       1.9538     -0.00000
    181       2.0934     -0.00000
    182       2.1229     -0.00000
    183       2.2148     -0.00000
    184       2.2343     -0.00000
    185       2.2983     -0.00000
    186       2.3285     -0.00000
    187       2.4138     -0.00000
    188       2.4670     -0.00000
    189       2.5386     -0.00000
    190       2.5667     -0.00000
    191       2.7930     -0.00000
    192       2.8743     -0.00000
    193       2.8968     -0.00000
    194       2.9225     -0.00000
    195       2.9486     -0.00000
    196       2.9769     -0.00000
    197       3.0400     -0.00000
    198       3.0547     -0.00000
    199       3.4003     -0.00000
    200       3.4621     -0.00000
    201       3.5648     -0.00000
    202       3.5951     -0.00000
    203       3.6307     -0.00000
    204       3.6492     -0.00000

 k-point     4 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -26.2826      2.00000
      2     -26.1258      2.00000
      3     -25.8222      2.00000
      4     -25.4773      2.00000
      5     -25.3576      2.00000
      6     -23.2826      2.00000
      7     -21.1107      2.00000
      8     -21.1062      2.00000
      9     -21.0876      2.00000
     10     -21.0355      2.00000
     11     -21.0323      2.00000
     12     -21.0301      2.00000
     13     -21.0274      2.00000
     14     -20.9480      2.00000
     15     -20.7769      2.00000
     16     -20.6566      2.00000
     17     -20.3435      2.00000
     18     -20.3418      2.00000
     19     -20.3317      2.00000
     20     -20.3274      2.00000
     21     -20.3076      2.00000
     22     -20.2806      2.00000
     23     -16.5705      2.00000
     24     -11.2213      2.00000
     25     -11.1820      2.00000
     26     -11.1175      2.00000
     27     -11.0890      2.00000
     28     -10.9281      2.00000
     29     -10.7634      2.00000
     30     -10.5707      2.00000
     31     -10.5576      2.00000
     32     -10.4340      2.00000
     33     -10.1852      2.00000
     34     -10.0072      2.00000
     35      -9.9959      2.00000
     36      -9.8921      2.00000
     37      -9.6656      2.00000
     38      -9.4724      2.00000
     39      -9.4149      2.00000
     40      -9.3736      2.00000
     41      -9.3643      2.00000
     42      -9.3479      2.00000
     43      -9.3326      2.00000
     44      -9.3242      2.00000
     45      -9.2518      2.00000
     46      -9.0560      2.00000
     47      -9.0128      2.00000
     48      -8.9463      2.00000
     49      -8.8860      2.00000
     50      -8.8601      2.00000
     51      -8.8576      2.00000
     52      -8.8281      2.00000
     53      -8.6735      2.00000
     54      -8.5040      2.00000
     55      -8.2718      2.00000
     56      -7.8831      2.00000
     57      -7.8251      2.00000
     58      -7.7354      2.00000
     59      -7.7209      2.00000
     60      -7.7087      2.00000
     61      -7.7034      2.00000
     62      -7.6984      2.00000
     63      -7.6435      2.00000
     64      -7.5885      2.00000
     65      -7.4664      2.00000
     66      -7.3484      2.00000
     67      -6.8149      2.00000
     68      -6.6799      2.00000
     69      -6.6315      2.00000
     70      -6.5633      2.00000
     71      -6.5401      2.00000
     72      -6.4663      2.00000
     73      -6.4206      2.00000
     74      -6.3783      2.00000
     75      -6.3726      2.00000
     76      -6.3236      2.00000
     77      -6.2543      2.00000
     78      -6.2262      2.00000
     79      -6.1938      2.00000
     80      -6.1314      2.00000
     81      -6.0930      2.00000
     82      -6.0115      2.00000
     83      -6.0033      2.00000
     84      -5.9821      2.00000
     85      -5.8795      2.00000
     86      -5.7414      2.00000
     87      -5.6734      2.00000
     88      -5.6372      2.00000
     89      -5.5884      2.00000
     90      -5.4287      2.00000
     91      -5.4116      2.00000
     92      -5.2892      2.00000
     93      -5.1683      2.00000
     94      -5.1324      2.00000
     95      -5.0508      2.00000
     96      -5.0477      2.00000
     97      -5.0063      2.00000
     98      -4.9985      2.00000
     99      -4.8758      2.00000
    100      -4.8275      2.00000
    101      -4.7434      2.00000
    102      -4.6893      2.00000
    103      -4.6701      2.00000
    104      -4.6547      2.00000
    105      -4.6461      2.00000
    106      -4.6155      2.00000
    107      -4.5966      2.00000
    108      -4.5413      2.00000
    109      -4.4934      2.00000
    110      -4.4367      2.00000
    111      -4.3888      2.00000
    112      -4.3109      2.00000
    113      -4.1927      2.00000
    114      -3.9836      2.00000
    115      -3.8852      2.00000
    116      -3.8595      2.00000
    117      -3.8419      2.00000
    118      -3.8412      2.00000
    119      -3.8079      2.00000
    120      -3.8030      2.00000
    121      -3.6654      2.00000
    122      -3.6454      2.00000
    123      -3.6146      2.00000
    124      -3.6092      2.00000
    125      -3.5732      2.00000
    126      -3.5554      2.00000
    127      -3.5395      2.00000
    128      -3.5237      2.00000
    129      -3.4540      2.00000
    130      -3.4469      2.00000
    131      -3.3816      2.00000
    132      -3.3509      2.00000
    133      -3.1814      2.00000
    134      -3.1803      2.00000
    135      -3.1598      2.00000
    136      -3.1510      2.00000
    137      -3.1449      2.00000
    138      -3.1356      2.00000
    139      -2.9548      2.00000
    140      -2.8826      2.00000
    141      -2.8474      2.00000
    142      -2.8172      2.00000
    143      -2.7216      2.00000
    144      -2.4811      2.00000
    145      -2.4624      2.00000
    146      -2.4020      2.00000
    147      -2.3962      2.00000
    148      -2.1293      2.00000
    149      -2.1170      2.00000
    150      -2.0610      2.00000
    151      -2.0300      2.00000
    152      -1.9995      2.00000
    153      -1.9884      2.00000
    154      -1.9746      2.00000
    155      -1.9478      2.00000
    156      -1.5038      2.00000
    157      -1.4862      2.00000
    158      -1.3981      2.00000
    159      -1.3834      2.00000
    160      -1.3067      2.00000
    161      -1.2857      2.00000
    162      -1.2751      2.00000
    163      -1.2536      2.00000
    164       1.2487     -0.00000
    165       1.5931     -0.00000
    166       1.6127     -0.00000
    167       1.6350     -0.00000
    168       1.6518     -0.00000
    169       1.6605     -0.00000
    170       1.6734     -0.00000
    171       1.6777     -0.00000
    172       1.6874     -0.00000
    173       1.7913     -0.00000
    174       1.7942     -0.00000
    175       1.8492     -0.00000
    176       1.8578     -0.00000
    177       2.2062     -0.00000
    178       2.2230     -0.00000
    179       2.2432     -0.00000
    180       2.2588     -0.00000
    181       2.5787     -0.00000
    182       2.5862     -0.00000
    183       2.5916     -0.00000
    184       2.6123     -0.00000
    185       3.0892     -0.00000
    186       3.1080     -0.00000
    187       3.1567     -0.00000
    188       3.1717     -0.00000
    189       3.1868     -0.00000
    190       3.2057     -0.00000
    191       3.2358     -0.00000
    192       3.3249     -0.00000
    193       3.5758     -0.00000
    194       3.6083     -0.00000
    195       3.6154     -0.00000
    196       3.6287     -0.00000
    197       3.7187     -0.00000
    198       3.7670     -0.00000
    199       3.7795     -0.00000
    200       3.8082     -0.00000
    201       4.1948     -0.00000
    202       4.2329     -0.00000
    203       4.2576     -0.00000
    204       4.2866     -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
 19.130  26.693   0.002   0.001   0.000   0.003   0.001   0.000
 26.693  37.252   0.002   0.001   0.000   0.004   0.002   0.000
  0.002   0.002   4.286  -0.000  -0.000   7.992  -0.001  -0.000
  0.001   0.001  -0.000   4.286  -0.000  -0.001   7.992  -0.000
  0.000   0.000  -0.000  -0.000   4.286  -0.000  -0.000   7.992
  0.003   0.004   7.992  -0.001  -0.000  14.912  -0.001  -0.000
  0.001   0.002  -0.001   7.992  -0.000  -0.001  14.912  -0.000
  0.000   0.000  -0.000  -0.000   7.992  -0.000  -0.000  14.912
 total augmentation occupancy for first ion, spin component:           1
  5.534  -2.064  -0.005   0.029  -0.003   0.005  -0.009   0.001
 -2.064   0.882  -0.015  -0.030   0.002   0.001   0.007  -0.001
 -0.005  -0.015   2.966   0.007   0.006  -0.663   0.003  -0.002
  0.029  -0.030   0.007   2.891   0.007   0.003  -0.649  -0.002
 -0.003   0.002   0.006   0.007   2.897  -0.002  -0.002  -0.642
  0.005   0.001  -0.663   0.003  -0.002   0.157  -0.001   0.001
 -0.009   0.007   0.003  -0.649  -0.002  -0.001   0.153   0.001
  0.001  -0.001  -0.002  -0.002  -0.642   0.001   0.001   0.151


------------------------ 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   29683.11984-35099.69117 28864.89315    71.54817   -38.19551   -48.99411
  Hartree 34070.00084-28789.74394 32878.70538    18.01496    -1.10593    14.31322
  E(xc)   -1328.74099 -1329.95070 -1327.52933     0.24735    -0.07474    -0.20537
  Local  -68009.83501 59618.52061-65970.35846   -86.15195    29.66727    14.91142
  n-local   904.43125   906.12313   906.20549     0.26398    -1.82822    -1.28316
  augment   -25.43772   -19.51901   -23.36393    -0.49792     0.83546     3.00849
  Kinetic  4562.31021  4550.43370  4506.93059    -3.91957    10.22666    17.59308
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total        0.4050835    -19.2707232    -19.9604490     -0.4949796     -0.4750100     -0.6564292
  in kB        0.3085753    -14.6796121    -15.2050156     -0.3770543     -0.3618423     -0.5000397
  external PRESSURE =      -9.8586841 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
 -----------------------------------------------------------------------------------------------
   -.247E+00 0.144E+03 0.317E+01   0.237E+00 -.145E+03 -.342E+01   0.986E-02 0.595E+00 0.286E+00   -.119E-05 -.106E-03 0.333E-04
   -.493E-01 0.861E+02 -.224E+01   0.296E-01 -.865E+02 0.171E+01   0.155E-01 0.393E+00 0.492E+00   -.277E-05 -.416E-04 -.179E-04
   -.151E+00 0.145E+03 -.246E+01   0.127E+00 -.145E+03 0.274E+01   0.232E-01 0.536E+00 -.295E+00   -.205E-05 -.121E-03 0.752E-05
   0.423E+00 0.908E+02 -.168E+00   -.463E+00 -.905E+02 0.349E+00   0.280E-01 -.315E+00 -.132E+00   -.280E-05 -.225E-04 0.174E-06
   0.290E+01 -.331E+02 0.569E+02   -.213E+01 0.324E+02 -.590E+02   -.759E+00 0.674E+00 0.207E+01   0.685E-06 0.569E-04 0.792E-04
   0.122E+02 -.396E+02 -.291E+02   -.123E+02 0.381E+02 0.310E+02   0.169E+00 0.148E+01 -.184E+01   0.782E-05 -.239E-04 0.750E-04
   -.693E+00 0.279E+02 0.211E+01   0.673E+00 -.276E+02 -.247E+01   0.208E-01 -.273E+00 0.336E+00   -.111E-04 0.187E-04 0.918E-05
   -.278E+01 0.212E+03 0.510E+02   0.277E+01 -.211E+03 -.526E+02   0.134E-01 -.111E+01 0.162E+01   0.212E-05 0.119E-03 -.161E-03
   0.231E+01 0.299E+02 -.296E+00   -.221E+01 -.294E+02 0.686E+00   -.106E+00 -.517E+00 -.467E+00   0.970E-05 0.308E-04 0.618E-05
   -.270E+01 0.214E+03 -.494E+02   0.270E+01 -.213E+03 0.511E+02   -.212E-02 -.133E+01 -.162E+01   -.951E-07 0.781E-05 -.592E-04
   0.587E+01 -.339E+03 0.255E+02   -.469E+01 0.336E+03 -.266E+02   -.147E+01 0.263E+01 0.113E+01   -.258E-03 0.630E-04 0.167E-03
   -.420E+00 0.144E+03 0.294E+01   0.396E+00 -.145E+03 -.308E+01   0.327E-01 0.205E+00 0.177E+00   -.140E-05 -.363E-04 -.281E-04
   -.336E+00 0.900E+02 0.733E+00   0.361E+00 -.896E+02 -.885E+00   -.227E-01 -.439E+00 0.918E-01   -.201E-05 -.781E-05 0.845E-05
   -.227E+00 0.142E+03 -.447E+01   0.198E+00 -.143E+03 0.445E+01   0.343E-01 0.397E+00 -.218E-01   -.295E-05 -.270E-04 -.192E-04
   0.312E+00 0.830E+02 0.289E+01   -.368E+00 -.835E+02 -.217E+01   0.475E-01 0.440E+00 -.665E+00   0.953E-06 -.232E-04 0.133E-04
   -.404E+01 -.438E+02 0.343E+02   0.409E+01 0.427E+02 -.360E+02   -.836E-01 0.113E+01 0.179E+01   0.694E-05 -.189E-04 -.725E-04
   0.211E+02 -.267E+02 -.356E+02   -.206E+02 0.266E+02 0.385E+02   -.393E+00 0.199E+00 -.297E+01   0.474E-04 0.181E-03 -.108E-03
   -.590E+00 0.294E+02 0.773E+00   0.709E+00 -.289E+02 -.881E+00   -.131E+00 -.586E+00 0.157E+00   0.981E-06 0.102E-03 -.705E-06
   -.277E+01 0.215E+03 0.499E+02   0.277E+01 -.213E+03 -.516E+02   0.146E-02 -.136E+01 0.164E+01   -.518E-05 0.725E-04 0.117E-03
   0.264E+01 0.224E+02 -.412E+01   -.266E+01 -.221E+02 0.408E+01   0.659E-02 -.362E+00 0.217E-01   0.191E-05 0.911E-04 -.180E-04
   -.275E+01 0.212E+03 -.515E+02   0.276E+01 -.211E+03 0.532E+02   -.608E-02 -.108E+01 -.176E+01   0.291E-06 0.166E-03 0.101E-03
   -.212E+00 0.145E+03 0.313E+01   0.185E+00 -.145E+03 -.341E+01   0.329E-01 0.519E+00 0.319E+00   -.421E-07 -.104E-03 0.325E-04
   -.369E-01 0.867E+02 -.200E+01   0.149E-01 -.871E+02 0.149E+01   0.377E-01 0.331E+00 0.420E+00   0.292E-05 -.337E-04 -.174E-04
   -.398E+00 0.144E+03 -.254E+01   0.365E+00 -.145E+03 0.281E+01   0.365E-01 0.577E+00 -.290E+00   -.103E-05 -.118E-03 0.786E-05
   -.147E+00 0.904E+02 -.141E+00   0.247E+00 -.901E+02 0.310E+00   -.803E-01 -.326E+00 -.126E+00   0.301E-05 -.149E-04 -.483E-05
   -.318E+01 -.509E+01 0.488E+02   0.333E+01 0.277E+01 -.525E+02   -.191E+00 0.240E+01 0.366E+01   -.114E-05 -.124E-03 -.859E-04
   -.922E+01 -.431E+02 -.320E+02   0.914E+01 0.418E+02 0.339E+02   -.147E-03 0.135E+01 -.176E+01   -.266E-05 -.450E-04 0.878E-04
   0.562E+00 0.330E+02 0.362E+00   -.566E+00 -.322E+02 -.103E+01   0.251E-01 -.823E+00 0.721E+00   0.105E-04 0.282E-04 0.232E-05
   -.263E+01 0.212E+03 0.507E+02   0.261E+01 -.211E+03 -.524E+02   0.131E-01 -.110E+01 0.169E+01   0.372E-05 0.111E-03 -.165E-03
   -.184E+01 0.291E+02 -.172E+01   0.183E+01 -.287E+02 0.201E+01   0.355E-01 -.386E+00 -.321E+00   -.710E-05 0.239E-04 0.107E-05
   -.271E+01 0.213E+03 -.496E+02   0.270E+01 -.212E+03 0.512E+02   0.135E-01 -.131E+01 -.162E+01   -.647E-05 -.311E-05 -.646E-04
   -.165E+00 0.144E+03 0.332E+01   0.125E+00 -.145E+03 -.338E+01   0.383E-01 0.240E+00 0.100E+00   0.306E-06 -.407E-04 -.240E-04
   0.522E+00 0.904E+02 0.995E+00   -.504E+00 -.901E+02 -.111E+01   -.177E-01 -.321E+00 0.566E-01   0.295E-05 -.121E-05 0.113E-04
   -.260E+00 0.143E+03 -.392E+01   0.245E+00 -.144E+03 0.399E+01   0.166E-01 0.369E+00 -.102E+00   0.422E-06 -.284E-04 -.178E-04
   -.428E+00 0.854E+02 0.208E+01   0.449E+00 -.858E+02 -.144E+01   -.637E-02 0.439E+00 -.564E+00   -.220E-05 -.211E-04 0.162E-04
   0.824E+01 -.312E+02 0.288E+02   -.882E+01 0.298E+02 -.306E+02   0.668E+00 0.137E+01 0.186E+01   -.167E-04 -.402E-04 -.105E-03
   -.858E+01 -.606E+01 -.459E+02   0.877E+01 0.382E+01 0.497E+02   -.128E+00 0.218E+01 -.374E+01   -.542E-05 -.140E-03 0.775E-04
   0.139E+01 0.320E+02 -.234E-01   -.137E+01 -.317E+02 0.218E-01   -.958E-02 -.265E+00 0.421E-01   0.113E-05 0.774E-04 -.871E-06
   -.278E+01 0.215E+03 0.500E+02   0.277E+01 -.213E+03 -.516E+02   0.106E-01 -.138E+01 0.163E+01   -.493E-05 0.437E-04 0.134E-03
   -.240E+01 0.297E+02 -.181E+01   0.236E+01 -.296E+02 0.171E+01   0.512E-01 -.161E+00 0.976E-01   -.743E-07 0.781E-04 -.115E-04
   -.271E+01 0.213E+03 -.515E+02   0.270E+01 -.212E+03 0.532E+02   0.171E-01 -.114E+01 -.167E+01   0.100E-06 0.194E-03 0.119E-03
   0.137E+02 -.337E+03 -.528E+02   -.136E+02 0.335E+03 0.540E+02   -.206E+00 0.177E+01 -.115E+01   0.133E-03 0.538E-04 -.135E-03
   -.120E+02 -.174E+03 0.262E+02   0.179E+02 0.163E+03 -.100E+02   -.596E+01 0.110E+02 -.164E+02   -.125E-03 0.218E-03 -.498E-05
   0.161E+01 -.449E+03 0.706E+00   0.204E+02 0.470E+03 0.626E+01   -.220E+02 -.215E+02 -.695E+01   0.711E-04 -.294E-03 0.238E-03
   0.259E+02 0.626E+03 0.501E+02   -.494E+02 -.647E+03 -.566E+02   0.236E+02 0.210E+02 0.657E+01   0.749E-04 0.719E-03 -.401E-03
   0.261E+02 0.628E+03 -.500E+02   -.499E+02 -.649E+03 0.567E+02   0.238E+02 0.210E+02 -.673E+01   -.175E-04 0.473E-04 0.422E-04
   -.823E+01 -.435E+03 0.722E+01   0.312E+02 0.456E+03 -.144E+02   -.229E+02 -.205E+02 0.718E+01   -.491E-04 -.308E-03 -.220E-03
   -.125E+02 -.371E+03 -.109E+03   0.470E+02 0.382E+03 0.116E+03   -.346E+02 -.108E+02 -.693E+01   0.223E-03 0.600E-04 -.138E-03
   0.262E+02 0.628E+03 0.506E+02   -.500E+02 -.649E+03 -.572E+02   0.238E+02 0.210E+02 0.661E+01   -.534E-04 0.153E-03 0.236E-03
   0.258E+02 0.622E+03 -.504E+02   -.494E+02 -.642E+03 0.564E+02   0.236E+02 0.204E+02 -.607E+01   0.278E-04 0.830E-03 0.129E-03
   0.217E+02 -.278E+03 0.345E+02   -.456E+02 0.273E+03 -.815E+01   0.240E+02 0.499E+01 -.263E+02   -.410E-04 -.722E-05 0.207E-03
   -.470E+02 -.454E+03 -.155E+02   0.683E+02 0.476E+03 0.224E+02   -.213E+02 -.223E+02 -.687E+01   -.167E-04 -.285E-03 0.240E-03
   0.257E+02 0.626E+03 0.502E+02   -.493E+02 -.647E+03 -.568E+02   0.235E+02 0.211E+02 0.653E+01   0.574E-04 0.753E-03 -.407E-03
   0.260E+02 0.627E+03 -.498E+02   -.497E+02 -.648E+03 0.565E+02   0.237E+02 0.209E+02 -.665E+01   -.516E-04 0.398E-04 0.535E-04
   -.397E+02 -.458E+03 0.940E+01   0.619E+02 0.479E+03 -.163E+02   -.221E+02 -.208E+02 0.688E+01   -.384E-05 -.279E-03 -.248E-03
   -.847E+01 -.193E+03 -.359E+02   0.656E+01 0.183E+03 0.206E+02   0.187E+01 0.978E+01 0.153E+02   0.564E-04 0.135E-03 -.274E-04
   0.260E+02 0.627E+03 0.507E+02   -.498E+02 -.648E+03 -.573E+02   0.238E+02 0.209E+02 0.661E+01   -.415E-04 0.209E-03 0.237E-03
   0.260E+02 0.624E+03 -.506E+02   -.496E+02 -.644E+03 0.568E+02   0.236E+02 0.207E+02 -.618E+01   0.289E-04 0.873E-03 0.122E-03
   0.398E+02 -.832E+02 0.328E+02   -.448E+02 0.840E+02 -.373E+02   0.503E+01 -.728E+00 0.456E+01   0.958E-05 -.819E-04 0.108E-04
   -.412E+02 0.109E+03 -.312E+02   0.464E+02 -.110E+03 0.359E+02   -.526E+01 0.756E+00 -.469E+01   0.246E-04 0.154E-03 -.193E-04
   -.416E+02 0.110E+03 0.314E+02   0.469E+02 -.111E+03 -.361E+02   -.529E+01 0.820E+00 0.472E+01   0.330E-04 0.364E-04 -.109E-04
   0.429E+02 -.853E+02 -.291E+02   -.481E+02 0.863E+02 0.335E+02   0.523E+01 -.104E+01 -.443E+01   -.222E-04 -.694E-04 0.148E-04
   0.565E+02 -.983E+02 0.107E+02   -.628E+02 0.102E+03 -.146E+02   0.615E+01 -.397E+01 0.395E+01   0.702E-04 -.427E-04 -.141E-04
   -.416E+02 0.110E+03 -.312E+02   0.469E+02 -.111E+03 0.359E+02   -.528E+01 0.822E+00 -.471E+01   0.193E-05 0.486E-04 0.393E-04
   -.412E+02 0.109E+03 0.305E+02   0.465E+02 -.110E+03 -.352E+02   -.527E+01 0.835E+00 0.466E+01   -.235E-05 0.156E-03 -.917E-05
   -.342E+02 -.122E+03 0.346E+02   0.388E+02 0.128E+03 -.359E+02   -.485E+01 -.632E+01 0.126E+01   0.439E-04 -.123E-04 0.627E-04
   0.364E+02 -.800E+02 0.307E+02   -.414E+02 0.807E+02 -.352E+02   0.503E+01 -.636E+00 0.444E+01   -.316E-05 -.629E-04 0.107E-04
   -.412E+02 0.110E+03 -.311E+02   0.465E+02 -.110E+03 0.358E+02   -.527E+01 0.808E+00 -.469E+01   0.192E-04 0.147E-03 -.257E-04
   -.415E+02 0.110E+03 0.313E+02   0.468E+02 -.110E+03 -.360E+02   -.528E+01 0.819E+00 0.471E+01   0.156E-04 0.371E-04 0.999E-06
   0.354E+02 -.843E+02 -.331E+02   -.404E+02 0.852E+02 0.376E+02   0.505E+01 -.866E+00 -.454E+01   -.874E-05 -.736E-04 -.113E-04
   -.416E+02 0.110E+03 -.313E+02   0.468E+02 -.110E+03 0.360E+02   -.529E+01 0.806E+00 -.472E+01   -.155E-04 0.438E-04 0.267E-04
   -.411E+02 0.109E+03 0.307E+02   0.464E+02 -.110E+03 -.353E+02   -.526E+01 0.794E+00 0.467E+01   0.147E-04 0.157E-03 -.278E-04
   0.120E+02 -.487E+02 -.271E+01   -.119E+02 0.423E+02 0.190E+01   -.679E-01 0.725E+01 0.818E+00   0.995E-05 -.188E-03 -.144E-04
   0.990E+02 -.523E+03 -.832E+02   -.112E+03 0.535E+03 0.963E+02   0.133E+02 -.113E+02 -.130E+02   -.103E-03 -.523E-03 0.483E-04
   -.237E+03 -.781E+03 -.117E+03   0.281E+03 0.799E+03 0.109E+03   -.444E+02 -.178E+02 0.754E+01   0.288E-03 -.801E-03 -.288E-03
   0.468E+02 -.809E+03 0.358E+03   -.477E+02 0.830E+03 -.404E+03   0.116E+01 -.214E+02 0.453E+02   0.945E-04 -.984E-03 0.614E-03
   0.668E+02 -.800E+03 -.342E+03   -.827E+02 0.820E+03 0.385E+03   0.158E+02 -.201E+02 -.429E+02   -.158E-03 -.766E-03 -.250E-03
   0.178E+03 -.762E+03 -.728E+01   -.217E+03 0.776E+03 0.233E+02   0.394E+02 -.138E+02 -.161E+02   -.255E-03 -.583E-03 0.345E-03
   0.363E+02 -.815E+03 -.515E+02   -.369E+02 0.863E+03 0.569E+02   0.551E+00 -.498E+02 -.552E+01   0.832E-04 -.793E-03 -.875E-04
   -.228E+03 -.825E+03 0.311E+03   0.257E+03 0.837E+03 -.339E+03   -.290E+02 -.117E+02 0.272E+02   0.163E-03 -.100E-02 0.130E-03
 -----------------------------------------------------------------------------------------------
   -.602E+02 0.433E+02 0.256E+02   -.227E-12 0.455E-12 0.114E-12   0.602E+02 -.432E+02 -.255E+02   0.342E-03 -.196E-02 0.594E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.50780      7.79323      0.68585        -0.000540      0.011597      0.032188
      6.51224      9.75554      4.81513        -0.004693     -0.017955     -0.037635
      0.76052      7.78954      2.08633        -0.001437     -0.007431     -0.018782
      0.76076      9.71592      3.44994        -0.012695     -0.008044      0.047993
      6.56189     13.67864      4.73725         0.008702     -0.032112     -0.042121
      0.78160     13.60866      3.32800         0.060518      0.011801      0.034198
      6.51925     11.62587      0.70419         0.000565      0.029256     -0.024425
      6.47817      5.81969      4.79091         0.003281     -0.005732     -0.012583
      0.76284     11.61495      2.08398        -0.008691     -0.023141     -0.078265
      0.72987      5.80153      3.40358         0.001977      0.006230      0.011772
      2.44463     16.59612      5.64999        -0.278585      0.295495      0.001998
      6.50990      7.80134      6.12637         0.007804     -0.011048      0.034923
      6.51296      9.73096     10.16977         0.001590     -0.007775     -0.061126
      0.76295      7.83003      7.51886         0.004312     -0.010924     -0.041593
      0.76744      9.81662      8.80676        -0.009134     -0.041102      0.054707
      6.52482     13.62862     10.27106        -0.032154      0.013856      0.015861
      0.80976     13.72725      8.96594         0.088901      0.103802     -0.080518
      6.52214     11.74029      6.10796        -0.012404      0.005155      0.047633
      6.47834      5.80072     10.21379         0.004140      0.005574     -0.009951
      0.76524     11.81841      7.50782        -0.015458     -0.067062     -0.011849
      0.73270      5.82856      8.83256         0.004167      0.004970      0.011473
      2.67556      7.79203      0.68571         0.005496     -0.013256      0.037858
      2.67523      9.76895      4.81269         0.015121     -0.072078     -0.084444
      4.59101      7.79706      2.08748         0.002344      0.000100     -0.018024
      4.59689      9.72521      3.45372         0.018806     -0.000845      0.042503
      2.71771     13.62081      4.65940        -0.038634      0.074224      0.038851
      4.66601     13.63707      3.34338        -0.080415      0.034467      0.084620
      2.69486     11.60300      0.74547         0.020256     -0.008235      0.050471
      2.64576      5.81965      4.78912        -0.002117     -0.002475     -0.016757
      4.62003     11.63137      2.09365         0.016896     -0.003919     -0.023246
      4.56218      5.80822      3.40473         0.001300      0.004435      0.006011
      2.67385      7.80783      6.11902        -0.002000     -0.039304      0.045014
      2.67994      9.73158     10.17912         0.000616     -0.012362     -0.063473
      4.58968      7.81130      7.51128         0.001323     -0.008053     -0.042060
      4.59278      9.78265      8.80983         0.014384     -0.014712      0.067551
      2.69527     13.57714     10.32822         0.087343      0.040519     -0.008688
      4.58364     13.65507      8.93389         0.058798     -0.062693      0.066448
      2.67571     11.74212      6.11484         0.011476      0.054859      0.039676
      2.64789      5.80003     10.21544         0.000504     -0.005427     -0.011844
      4.59912     11.75698      7.48830         0.008595      0.027594     -0.004748
      4.56217      5.81864      8.83038         0.000369     -0.008430      0.016554
      4.60364     16.68381      7.99999        -0.124061      0.041522      0.000832
      2.69446     15.02046      5.61105        -0.063744     -0.251510     -0.204952
      0.84936     14.94788      2.29742        -0.019832     -0.050756      0.016890
      2.56501      4.51354      5.85853         0.000780      0.023392      0.012368
      0.64641      4.48787      2.34305         0.006509      0.020163     -0.006469
      2.79630     14.92178      0.50816         0.014924     -0.017694      0.042468
      1.09838     15.24059      8.29414        -0.116307     -0.380545      0.075081
      2.56317      4.49073      0.44316         0.005759      0.010301      0.006540
      0.64913      4.53957      7.74271         0.004745      0.023275     -0.005612
      6.57194     14.98993      5.78106         0.138020      0.135148     -0.023635
      4.70174     14.97609      2.31561         0.019385     -0.056915      0.011166
      6.39459      4.51491      5.86168         0.005888      0.010541      0.007519
      4.48053      4.49671      2.34165         0.006353      0.016675     -0.004863
      6.59255     14.95460      0.47936         0.016479      0.011368     -0.009500
      4.54543     15.08136      8.04922        -0.046256      0.043250     -0.002102
      6.39538      4.49114      0.44131         0.008519      0.015411      0.003091
      4.48010      4.52543      7.74598         0.007126      0.013586     -0.006871
      0.09158     15.02188      1.63177        -0.014491      0.038341      0.012724
      7.15342      4.43929      6.51683        -0.001087     -0.001407     -0.004038
      1.40357      4.40391      1.68839        -0.002144      0.003515      0.007239
      2.02282     15.03863      1.14468         0.000972      0.004820      0.005869
      0.36148     15.68018      7.83599        -0.120666      0.110612     -0.028481
      7.15277      4.40684      1.09578        -0.004212      0.001298     -0.006211
      1.41000      4.45244      7.09114        -0.001072      0.005440      0.005826
      7.17483     15.74097      5.60137        -0.219680     -0.102837     -0.009103
      3.93475     15.03652      1.65586        -0.000480      0.015273      0.007756
      3.32356      4.43085      6.51268        -0.000030      0.007623     -0.003943
      5.23787      4.41281      1.68709        -0.004596      0.000524      0.006325
      5.83478     15.04796      1.14102        -0.015210     -0.000788      0.003529
      3.32054      4.40863      1.09785        -0.002776      0.001047     -0.005992
      5.23992      4.44415      7.09224        -0.001623     -0.001067      0.006142
      3.29261     19.11461      7.12544         0.019851      0.892629      0.008816
      3.63851     17.39027      6.67228         0.362875      0.068215      0.005845
      6.08328     17.20752      7.75988         0.184003     -0.054935      0.146881
      2.42029     17.25829      4.20996         0.213309      0.005109     -0.041941
      4.08994     17.31107      9.36246        -0.151253      0.028990     -0.009526
      0.97827     16.95055      6.21673         0.112795     -0.048725      0.012725
      3.27996     20.08549      7.23613        -0.043925     -0.878618     -0.051984
      4.67608     17.67806      5.65338        -0.125477      0.057910     -0.076578
 -----------------------------------------------------------------------------------
    total drift:                                0.041083      0.055335      0.064651


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -445.6628107746 eV

  energy  without entropy=     -445.6659726820  energy(sigma->0) =     -445.66386474
 


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




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



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        0.723   0.926   0.057   1.706
    2        0.722   0.931   0.062   1.715
    3        0.723   0.927   0.057   1.707
    4        0.722   0.935   0.063   1.720
    5        0.705   0.925   0.156   1.785
    6        0.707   0.933   0.150   1.790
    7        0.724   0.942   0.060   1.726
    8        0.706   0.915   0.147   1.768
    9        0.723   0.947   0.061   1.731
   10        0.706   0.916   0.147   1.770
   11        0.631   0.958   0.489   2.077
   12        0.724   0.929   0.058   1.711
   13        0.722   0.933   0.062   1.718
   14        0.724   0.924   0.057   1.706
   15        0.722   0.922   0.060   1.704
   16        0.709   0.926   0.149   1.784
   17        0.707   0.923   0.153   1.783
   18        0.723   0.929   0.057   1.709
   19        0.706   0.917   0.148   1.770
   20        0.724   0.920   0.056   1.699
   21        0.706   0.914   0.147   1.768
   22        0.723   0.927   0.057   1.708
   23        0.722   0.930   0.062   1.714
   24        0.723   0.925   0.057   1.706
   25        0.722   0.933   0.062   1.718
   26        0.709   0.910   0.147   1.765
   27        0.708   0.928   0.150   1.786
   28        0.723   0.951   0.061   1.735
   29        0.706   0.915   0.147   1.768
   30        0.723   0.945   0.060   1.728
   31        0.706   0.916   0.147   1.770
   32        0.724   0.928   0.057   1.709
   33        0.722   0.934   0.062   1.718
   34        0.724   0.927   0.057   1.709
   35        0.722   0.927   0.061   1.710
   36        0.708   0.939   0.151   1.798
   37        0.706   0.910   0.152   1.768
   38        0.722   0.930   0.058   1.710
   39        0.706   0.917   0.148   1.771
   40        0.722   0.925   0.057   1.704
   41        0.706   0.915   0.148   1.769
   42        0.627   0.955   0.490   2.072
   43        1.238   2.970   0.006   4.214
   44        1.248   2.931   0.009   4.188
   45        1.247   2.931   0.009   4.187
   46        1.247   2.930   0.009   4.187
   47        1.247   2.935   0.009   4.191
   48        1.250   2.929   0.010   4.189
   49        1.247   2.931   0.009   4.187
   50        1.247   2.932   0.009   4.187
   51        1.246   2.934   0.010   4.190
   52        1.248   2.931   0.009   4.188
   53        1.247   2.931   0.009   4.187
   54        1.247   2.931   0.009   4.187
   55        1.247   2.933   0.009   4.189
   56        1.236   2.974   0.005   4.214
   57        1.247   2.931   0.009   4.187
   58        1.247   2.931   0.009   4.187
   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        0.138   0.006   0.000   0.144
   63        0.152   0.006   0.000   0.158
   64        0.139   0.006   0.000   0.145
   65        0.139   0.006   0.000   0.145
   66        0.149   0.006   0.000   0.155
   67        0.136   0.006   0.000   0.142
   68        0.139   0.006   0.000   0.145
   69        0.139   0.006   0.000   0.145
   70        0.137   0.006   0.000   0.143
   71        0.139   0.006   0.000   0.145
   72        0.139   0.006   0.000   0.145
   73        0.134   0.006   0.000   0.141
   74        1.002   2.034   0.018   3.054
   75        1.474   3.754   0.006   5.234
   76        1.475   3.749   0.006   5.230
   77        1.476   3.748   0.006   5.229
   78        1.473   3.754   0.005   5.232
   79        1.472   3.736   0.007   5.215
   80        1.495   3.631   0.009   5.135
--------------------------------------------------
tot          61.81  110.45    4.99  177.26
 

 total amount of memory used by VASP MPI-rank0   810232. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       9217. 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):      713.054
                            User time (sec):      711.422
                          System time (sec):        1.632
                         Elapsed time (sec):      713.149
  
                   Maximum memory used (kb):     1596508.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       165260
                          Major page faults:            0
                 Voluntary context switches:         7585