iterations/neb0_image01_iter21_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  12:47:50
 running on    1 total cores
 distrk:  each k-point on    1 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    1 groups


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


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

 POTCAR:    PAW_PBE Si 05Jan2001                  
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE N 08Apr2002                   
 POTCAR:    PAW_PBE F 08Apr2002                   
 POTCAR:    PAW_PBE Si 05Jan2001                  
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE O 08Apr2002                   
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE H 15Jun2001                   
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW_PBE N 08Apr2002                   
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE F 08Apr2002                   
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 19.84
 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry 
 Optimized for a Real-space Cutoff    1.23 Angstroem

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

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

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

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

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8     9.919    19.460    0.50E-03    0.23E-03    0.29E-06
   0      8     9.919    12.209    0.48E-03    0.23E-03    0.28E-06
   1      7     9.919     4.655    0.17E-03    0.75E-03    0.30E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 25.13
 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry 
 Optimized for a Real-space Cutoff    1.65 Angstroem

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

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

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


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


 ion  position               nearest neighbor table
   1  0.848  0.307  0.063-  13 2.36   3 2.38  24 2.38  19 2.38
   2  0.848  0.385  0.445-  12 2.36   4 2.36  25 2.36  18 2.37
   3  0.098  0.307  0.193-   4 2.36   1 2.38  22 2.38  10 2.38
   4  0.098  0.383  0.318-   9 2.34   2 2.36   3 2.36  23 2.36
   5  0.854  0.541  0.435-  51 1.66   6 2.35  27 2.36  18 2.39
   6  0.103  0.537  0.309-  44 1.69   5 2.35   9 2.36  26 2.36
   7  0.849  0.458  0.065-  13 2.34  16 2.36  30 2.36   9 2.36
   8  0.844  0.229  0.442-  53 1.69  10 2.36  31 2.36  12 2.39
   9  0.099  0.458  0.193-   4 2.34   6 2.36  28 2.36   7 2.36
  10  0.094  0.228  0.314-  46 1.69   8 2.36  29 2.36   3 2.38
  11  0.346  0.657  0.521-  76 1.60  78 1.62  43 1.62  74 1.69
  12  0.848  0.307  0.564-   2 2.36  34 2.37  14 2.37   8 2.39
  13  0.849  0.383  0.939-   7 2.34   1 2.36  35 2.36  15 2.36
  14  0.098  0.307  0.693-  15 2.36  32 2.37  12 2.37  21 2.39
  15  0.099  0.385  0.812-  14 2.36  33 2.36  13 2.36  20 2.37
  16  0.849  0.537  0.949-  55 1.68  17 2.35   7 2.36  37 2.36
  17  0.098  0.541  0.823-  48 1.65  16 2.35  36 2.36  20 2.40
  18  0.850  0.464  0.563-   2 2.37  20 2.37  40 2.38   5 2.39
  19  0.844  0.228  0.943-  57 1.69  41 2.36  21 2.36   1 2.38
  20  0.099  0.464  0.693-  15 2.37  18 2.37  38 2.38  17 2.40
  21  0.094  0.229  0.815-  50 1.69  39 2.36  19 2.36  14 2.39
  22  0.348  0.307  0.063-  33 2.36  24 2.38   3 2.38  39 2.38
  23  0.348  0.385  0.444-  32 2.36   4 2.36  25 2.36  38 2.37
  24  0.598  0.307  0.193-  25 2.36  22 2.38   1 2.38  31 2.38
  25  0.598  0.383  0.318-  30 2.34  24 2.36   2 2.36  23 2.36
  26  0.355  0.539  0.434-  43 1.65  27 2.36   6 2.36  38 2.39
  27  0.605  0.537  0.307-  52 1.68  30 2.35   5 2.36  26 2.36
  28  0.349  0.458  0.066-  33 2.34  36 2.35   9 2.36  30 2.36
  29  0.344  0.229  0.442-  45 1.69  10 2.36  31 2.36  32 2.39
  30  0.599  0.458  0.193-  25 2.34  27 2.35   7 2.36  28 2.36
  31  0.594  0.228  0.314-  54 1.69  29 2.36   8 2.36  24 2.38
  32  0.348  0.307  0.564-  23 2.36  14 2.37  34 2.37  29 2.39
  33  0.348  0.383  0.939-  28 2.34  22 2.36  15 2.36  35 2.36
  34  0.598  0.307  0.693-  35 2.36  12 2.37  32 2.37  41 2.39
  35  0.599  0.385  0.813-  34 2.36  13 2.36  33 2.36  40 2.37
  36  0.348  0.537  0.950-  47 1.68  37 2.35  28 2.35  17 2.36
  37  0.597  0.539  0.824-  56 1.65  36 2.35  16 2.36  40 2.39
  38  0.349  0.463  0.564-  23 2.37  40 2.37  20 2.38  26 2.39
  39  0.344  0.228  0.943-  49 1.69  21 2.36  41 2.36  22 2.38
  40  0.600  0.464  0.693-  35 2.37  38 2.37  18 2.38  37 2.39
  41  0.594  0.229  0.815-  58 1.69  19 2.36  39 2.36  34 2.39
  42  0.605  0.658  0.741-  77 1.60  75 1.61  56 1.62  74 1.69
  43  0.364  0.594  0.518-  11 1.62  26 1.65
  44  0.111  0.590  0.213-  59 1.01   6 1.69
  45  0.333  0.178  0.542-  68 1.01  29 1.69
  46  0.083  0.177  0.216-  61 1.00  10 1.69
  47  0.361  0.589  0.046-  62 1.01  36 1.68
  48  0.113  0.596  0.743-  63 0.99  17 1.65
  49  0.333  0.176  0.041-  71 1.00  39 1.69
  50  0.083  0.178  0.715-  65 1.01  21 1.69
  51  0.843  0.596  0.517-  66 0.98   5 1.66
  52  0.614  0.589  0.210-  67 1.01  27 1.68
  53  0.833  0.178  0.542-  60 1.01   8 1.69
  54  0.583  0.176  0.216-  69 1.00  31 1.69
  55  0.862  0.589  0.044-  70 1.01  16 1.68
  56  0.591  0.594  0.743-  42 1.62  37 1.65
  57  0.833  0.176  0.041-  64 1.00  19 1.69
  58  0.583  0.178  0.715-  72 1.01  41 1.69
  59  0.012  0.593  0.153-  44 1.01
  60  0.933  0.175  0.602-  53 1.01
  61  0.182  0.173  0.156-  46 1.00
  62  0.261  0.593  0.106-  47 1.01
  63  0.016  0.622  0.739-  48 0.99
  64  0.932  0.173  0.101-  57 1.00
  65  0.183  0.175  0.655-  50 1.01
  66  0.940  0.621  0.519-  51 0.98
  67  0.513  0.593  0.151-  52 1.01
  68  0.432  0.174  0.602-  45 1.01
  69  0.682  0.173  0.156-  54 1.00
  70  0.762  0.593  0.105-  55 1.01
  71  0.432  0.173  0.101-  49 1.00
  72  0.683  0.175  0.655-  58 1.01
  73  0.458  0.725  0.640-  74 1.04
  74  0.471  0.684  0.633-  73 1.04  11 1.69  42 1.69
  75  0.808  0.672  0.721-  42 1.61
  76  0.392  0.680  0.387-  11 1.60
  77  0.562  0.681  0.875-  42 1.60
  78  0.141  0.671  0.538-  11 1.62
  79  0.421  0.793  0.668-  80 1.65
  80  0.579  0.796  0.565-  79 1.65
 
  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)
     0.847822300  0.306657850  0.063396310
     0.848068750  0.385016390  0.444768770
     0.097669650  0.306689260  0.193236510
     0.097985230  0.382914450  0.318059920
     0.853646890  0.540736800  0.434880610
     0.103298100  0.537095060  0.308579750
     0.849147900  0.457915800  0.065089700
     0.844191620  0.228843860  0.441995140
     0.099077020  0.458116210  0.193092490
     0.094245180  0.228199570  0.314230910
     0.346119400  0.657463540  0.520930640
     0.847679070  0.307314930  0.564203190
     0.849053410  0.383032970  0.939005910
     0.097762790  0.307382860  0.693158460
     0.098912500  0.385268220  0.811937260
     0.849070580  0.536659010  0.949161490
     0.097852430  0.540791940  0.822507350
     0.849707710  0.463849180  0.562871620
     0.844143800  0.228092590  0.942776150
     0.098642530  0.463906060  0.693112050
     0.094146440  0.228870440  0.814981010
     0.347595570  0.306614790  0.063418590
     0.348390510  0.384779330  0.444419180
     0.597683220  0.306552260  0.193016110
     0.598477490  0.382765530  0.317704260
     0.355451240  0.539284270  0.433537170
     0.605340010  0.536861380  0.307143140
     0.348734980  0.457838170  0.065545920
     0.344359890  0.228746870  0.441951770
     0.599499750  0.457901050  0.192558030
     0.594295670  0.228063230  0.313988620
     0.347805820  0.307186520  0.564233890
     0.348443510  0.383013830  0.939238800
     0.597791290  0.307383850  0.693289050
     0.598750030  0.385184390  0.812547750
     0.347503570  0.536508230  0.950024180
     0.596816270  0.539235170  0.824188820
     0.349200280  0.463243630  0.563751220
     0.343985730  0.228050050  0.942849440
     0.599624950  0.463604250  0.692700360
     0.594079290  0.228858100  0.815116970
     0.604770530  0.658193910  0.741126600
     0.364260400  0.593565350  0.518070750
     0.111446450  0.589509230  0.212896570
     0.333346830  0.177625800  0.541591220
     0.083171310  0.176553250  0.216040460
     0.360696760  0.588557490  0.046016700
     0.112855710  0.595855230  0.742643930
     0.333134650  0.176429900  0.041104210
     0.083372800  0.177864540  0.715001470
     0.842559780  0.595781710  0.517082570
     0.613582040  0.588742610  0.210295670
     0.833330270  0.177783800  0.541808130
     0.583367260  0.176383070  0.215886510
     0.862075020  0.589079690  0.044371040
     0.591064140  0.594187280  0.742655110
     0.833389630  0.176492480  0.041093690
     0.583290700  0.177889410  0.715043640
     0.011797080  0.593079400  0.152598190
     0.932580170  0.174526650  0.602002320
     0.182166490  0.173090700  0.155881980
     0.261248580  0.593126830  0.106035900
     0.016136010  0.621959450  0.739254980
     0.932253830  0.173152630  0.101431650
     0.182667640  0.174536370  0.654895490
     0.939811380  0.620799200  0.518700450
     0.512514250  0.592810060  0.151212890
     0.432499710  0.174359760  0.601836020
     0.682257360  0.172980420  0.155601050
     0.762144430  0.593083070  0.104584010
     0.432155270  0.173001970  0.101270820
     0.682603740  0.174619100  0.654917340
     0.458192030  0.725147890  0.640153100
     0.470929090  0.684383370  0.632945560
     0.807949740  0.672194620  0.721203310
     0.391785440  0.679935170  0.387209370
     0.561702500  0.681085550  0.874990020
     0.140913990  0.670677080  0.538029930
     0.420839330  0.793332870  0.668219770
     0.579107950  0.795565530  0.565350380

  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) 
   0.84782230  0.30665785  0.06339631
   0.84806875  0.38501639  0.44476877
   0.09766965  0.30668926  0.19323651
   0.09798523  0.38291445  0.31805992
   0.85364689  0.54073680  0.43488061
   0.10329810  0.53709506  0.30857975
   0.84914790  0.45791580  0.06508970
   0.84419162  0.22884386  0.44199514
   0.09907702  0.45811621  0.19309249
   0.09424518  0.22819957  0.31423091
   0.34611940  0.65746354  0.52093064
   0.84767907  0.30731493  0.56420319
   0.84905341  0.38303297  0.93900591
   0.09776279  0.30738286  0.69315846
   0.09891250  0.38526822  0.81193726
   0.84907058  0.53665901  0.94916149
   0.09785243  0.54079194  0.82250735
   0.84970771  0.46384918  0.56287162
   0.84414380  0.22809259  0.94277615
   0.09864253  0.46390606  0.69311205
   0.09414644  0.22887044  0.81498101
   0.34759557  0.30661479  0.06341859
   0.34839051  0.38477933  0.44441918
   0.59768322  0.30655226  0.19301611
   0.59847749  0.38276553  0.31770426
   0.35545124  0.53928427  0.43353717
   0.60534001  0.53686138  0.30714314
   0.34873498  0.45783817  0.06554592
   0.34435989  0.22874687  0.44195177
   0.59949975  0.45790105  0.19255803
   0.59429567  0.22806323  0.31398862
   0.34780582  0.30718652  0.56423389
   0.34844351  0.38301383  0.93923880
   0.59779129  0.30738385  0.69328905
   0.59875003  0.38518439  0.81254775
   0.34750357  0.53650823  0.95002418
   0.59681627  0.53923517  0.82418882
   0.34920028  0.46324363  0.56375122
   0.34398573  0.22805005  0.94284944
   0.59962495  0.46360425  0.69270036
   0.59407929  0.22885810  0.81511697
   0.60477053  0.65819391  0.74112660
   0.36426040  0.59356535  0.51807075
   0.11144645  0.58950923  0.21289657
   0.33334683  0.17762580  0.54159122
   0.08317131  0.17655325  0.21604046
   0.36069676  0.58855749  0.04601670
   0.11285571  0.59585523  0.74264393
   0.33313465  0.17642990  0.04110421
   0.08337280  0.17786454  0.71500147
   0.84255978  0.59578171  0.51708257
   0.61358204  0.58874261  0.21029567
   0.83333027  0.17778380  0.54180813
   0.58336726  0.17638307  0.21588651
   0.86207502  0.58907969  0.04437104
   0.59106414  0.59418728  0.74265511
   0.83338963  0.17649248  0.04109369
   0.58329070  0.17788941  0.71504364
   0.01179708  0.59307940  0.15259819
   0.93258017  0.17452665  0.60200232
   0.18216649  0.17309070  0.15588198
   0.26124858  0.59312683  0.10603590
   0.01613601  0.62195945  0.73925498
   0.93225383  0.17315263  0.10143165
   0.18266764  0.17453637  0.65489549
   0.93981138  0.62079920  0.51870045
   0.51251425  0.59281006  0.15121289
   0.43249971  0.17435976  0.60183602
   0.68225736  0.17298042  0.15560105
   0.76214443  0.59308307  0.10458401
   0.43215527  0.17300197  0.10127082
   0.68260374  0.17461910  0.65491734
   0.45819203  0.72514789  0.64015310
   0.47092909  0.68438337  0.63294556
   0.80794974  0.67219462  0.72120331
   0.39178544  0.67993517  0.38720937
   0.56170250  0.68108555  0.87499002
   0.14091399  0.67067708  0.53802993
   0.42083933  0.79333287  0.66821977
   0.57910795  0.79556553  0.56535038
 
 position of ions in cartesian coordinates  (Angst):
   6.49694707  7.76647804  0.68704229
   6.49883564  9.75100210  4.82007480
   0.74845229  7.76727354  2.09415430
   0.75087062  9.69776794  3.44689805
   6.54158148 13.69480834  4.71291424
   0.79158367 13.60257691  3.34415898
   6.50710527 11.59726713  0.70539400
   6.46912480  5.79574537  4.79001625
   0.75923711 11.60234276  2.09259352
   0.72221024  5.77942795  3.40540207
   2.65234757 16.65105311  5.64546079
   6.49584948  7.78311938  6.11441666
   6.50638119  9.70076960 10.17625119
   0.74916604  7.78483979  7.51193845
   0.75797638  9.75737999  8.79917519
   6.50651276 13.59153342 10.28630985
   0.74985296 13.69620483  8.91372600
   6.51139515 11.74753710  6.09998609
   6.46875835  5.77671855 10.21711026
   0.75590757 11.74897766  7.51143549
   0.72145358  5.79641854  8.83216110
   2.66365961  7.76538749  0.68728375
   2.66975132  9.74499827  4.81628620
   4.58010628  7.76380385  2.09176577
   4.58619285  9.69399637  3.44304367
   2.72385840 13.65802128  4.69835503
   4.63878103 13.59665868  3.32859007
   2.67239103 11.59530106  0.71033818
   2.63886427  5.79328898  4.78954624
   4.59402653 11.59689357  2.08680144
   4.55414715  5.77597498  3.40277631
   2.66527078  7.77986724  6.11474937
   2.67015746  9.70028486 10.17877508
   4.58093443  7.78486486  7.51335369
   4.58828135  9.75525690  8.80579123
   2.66295461 13.58771473 10.29565904
   4.57346276 13.65677776  8.93194853
   2.67595667 11.73220082  6.10951855
   2.63599705  5.77564118 10.21790452
   4.59498595 11.74133396  7.50697390
   4.55248901  5.79610601  8.83363453
   4.63441705 16.66955060  8.03178166
   2.79136387 15.03275477  5.61446742
   0.85402529 14.93002866  2.30721548
   2.55447009  4.49858654  5.86936486
   0.63735007  4.47142292  2.34128664
   2.76405534 14.90592470  0.49869494
   0.86482459 15.09074873  8.04822536
   2.55284414  4.46829893  0.44545701
   0.63889410  4.50463291  7.74865683
   6.45661985 15.08888674  5.60375825
   4.70194053 14.91061309  2.27902885
   6.38589319  4.50258808  5.87171557
   4.47040165  4.46711291  2.33961824
   6.60616709 14.91915004  0.48086050
   4.52938361 15.04850589  8.04834652
   6.38634807  4.46988385  0.44534300
   4.46981496  4.50526278  7.74911384
   0.09040220 15.02044750  1.65374626
   7.14645510  4.42009684  6.52405566
   1.39596003  4.38372969  1.68933355
   2.00197399 15.02164872  1.14913862
   0.12365186 15.75186942  8.01149842
   7.14395432  4.38529814  1.09924116
   1.39980039  4.42034301  7.09727270
   7.20186859 15.72248470  5.62129164
   3.92744795 15.01362614  1.63873340
   3.31428853  4.41587015  6.52225343
   5.22820638  4.38093671  1.68628904
   5.84038898 15.02054045  1.13340411
   3.31164905  4.38148249  1.09749821
   5.23086072  4.42243825  7.09750949
   3.51117135 18.36524049  6.93750558
   3.60877671 17.33283011  6.85939560
   6.19139965 17.02413539  7.81586778
   3.00229101 17.22017410  4.19628862
   4.30438243 17.24930886  9.48249434
   1.07983800 16.98570186  5.83077024
   3.22493387 20.09210693  7.24167138
   4.43776213 20.14865173  6.12684906
 


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


 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   810237. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       9222. 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         2362
 Maximum index for augmentation-charges         4212 (set IRDMAX)


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


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



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



 eigenvalue-minimisations  :  1704
 total energy-change (2. order) : 0.2088145E+04  (-0.1160639E+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  =     21709.42048475
  -Hartree energ DENC   =    -35893.06823625
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       333.65425357
  PAW double counting   =     12718.18122056   -12039.97574188
  entropy T*S    EENTRO =         0.00329229
  eigenvalues    EBANDS =      -537.95256294
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      2088.14458430 eV

  energy without entropy =     2088.14129201  energy(sigma->0) =     2088.14348687


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




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



 eigenvalue-minimisations  :  2144
 total energy-change (2. order) :-0.2229384E+04  (-0.2141919E+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  =     21709.42048475
  -Hartree energ DENC   =    -35893.06823625
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       333.65425357
  PAW double counting   =     12718.18122056   -12039.97574188
  entropy T*S    EENTRO =         0.00660325
  eigenvalues    EBANDS =     -2767.33972726
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -141.23926905 eV

  energy without entropy =     -141.24587230  energy(sigma->0) =     -141.24147014


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




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



 eigenvalue-minimisations  :  1920
 total energy-change (2. order) :-0.3207914E+03  (-0.3168062E+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  =     21709.42048475
  -Hartree energ DENC   =    -35893.06823625
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       333.65425357
  PAW double counting   =     12718.18122056   -12039.97574188
  entropy T*S    EENTRO =        -0.02736824
  eigenvalues    EBANDS =     -3088.09716985
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -462.03068313 eV

  energy without entropy =     -462.00331489  energy(sigma->0) =     -462.02156039


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




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



 eigenvalue-minimisations  :  1960
 total energy-change (2. order) :-0.1365437E+02  (-0.1349945E+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  =     21709.42048475
  -Hartree energ DENC   =    -35893.06823625
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       333.65425357
  PAW double counting   =     12718.18122056   -12039.97574188
  entropy T*S    EENTRO =        -0.02942422
  eigenvalues    EBANDS =     -3101.74948054
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -475.68504980 eV

  energy without entropy =     -475.65562558  energy(sigma->0) =     -475.67524173


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




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



 eigenvalue-minimisations  :  2132
 total energy-change (2. order) :-0.4753985E+00  (-0.4750942E+00)
 number of electron     325.9999884 magnetization 
 augmentation part       12.3520802 magnetization 

 Broyden mixing:
  rms(total) = 0.43416E+01    rms(broyden)= 0.43386E+01
  rms(prec ) = 0.45472E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     21709.42048475
  -Hartree energ DENC   =    -35893.06823625
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       333.65425357
  PAW double counting   =     12718.18122056   -12039.97574188
  entropy T*S    EENTRO =        -0.02973756
  eigenvalues    EBANDS =     -3102.22456566
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -476.16044826 eV

  energy without entropy =     -476.13071070  energy(sigma->0) =     -476.15053574


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




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



 eigenvalue-minimisations  :  2016
 total energy-change (2. order) : 0.1908358E+02  (-0.1961768E+02)
 number of electron     325.9999892 magnetization 
 augmentation part        7.8780578 magnetization 

 Broyden mixing:
  rms(total) = 0.41088E+01    rms(broyden)= 0.41069E+01
  rms(prec ) = 0.45068E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.5400
  0.5400

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     21709.42048475
  -Hartree energ DENC   =    -36276.64215097
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       364.00391244
  PAW double counting   =     19963.10251947   -19294.72699075
  entropy T*S    EENTRO =         0.02231966
  eigenvalues    EBANDS =     -2720.13883556
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -457.07686677 eV

  energy without entropy =     -457.09918643  energy(sigma->0) =     -457.08430665


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




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



 eigenvalue-minimisations  :  1768
 total energy-change (2. order) : 0.4820549E+01  (-0.4184978E+01)
 number of electron     325.9999913 magnetization 
 augmentation part        9.5995165 magnetization 

 Broyden mixing:
  rms(total) = 0.21941E+01    rms(broyden)= 0.21916E+01
  rms(prec ) = 0.23349E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.7625
  1.1612  0.3638

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     21709.42048475
  -Hartree energ DENC   =    -36319.82284129
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       362.37927309
  PAW double counting   =     23592.59602102   -22922.17098386
  entropy T*S    EENTRO =        -0.02429963
  eigenvalues    EBANDS =     -2672.51584580
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -452.25631751 eV

  energy without entropy =     -452.23201788  energy(sigma->0) =     -452.24821763


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




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



 eigenvalue-minimisations  :  1808
 total energy-change (2. order) : 0.6855398E+01  (-0.9567208E+00)
 number of electron     325.9999903 magnetization 
 augmentation part        9.3001410 magnetization 

 Broyden mixing:
  rms(total) = 0.10468E+01    rms(broyden)= 0.10431E+01
  rms(prec ) = 0.10911E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9667
  1.5842  0.9401  0.3758

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     21709.42048475
  -Hartree energ DENC   =    -36362.79036582
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       367.21828435
  PAW double counting   =     29086.93012454   -28417.43994862
  entropy T*S    EENTRO =        -0.06691398
  eigenvalues    EBANDS =     -2626.55445847
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -445.40091905 eV

  energy without entropy =     -445.33400507  energy(sigma->0) =     -445.37861439


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




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



 eigenvalue-minimisations  :  1904
 total energy-change (2. order) : 0.2804257E+00  (-0.6349433E+00)
 number of electron     325.9999884 magnetization 
 augmentation part        8.9677362 magnetization 

 Broyden mixing:
  rms(total) = 0.88742E+00    rms(broyden)= 0.88182E+00
  rms(prec ) = 0.91829E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9073
  1.6292  0.3940  0.9279  0.6782

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     21709.42048475
  -Hartree energ DENC   =    -36390.44818459
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       371.29257560
  PAW double counting   =     33173.18878143   -32504.15693368
  entropy T*S    EENTRO =         0.00330167
  eigenvalues    EBANDS =     -2602.30239276
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -445.12049336 eV

  energy without entropy =     -445.12379504  energy(sigma->0) =     -445.12159392


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




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



 eigenvalue-minimisations  :  1896
 total energy-change (2. order) : 0.6989973E+00  (-0.7339822E-01)
 number of electron     325.9999893 magnetization 
 augmentation part        9.0306306 magnetization 

 Broyden mixing:
  rms(total) = 0.49999E+00    rms(broyden)= 0.49921E+00
  rms(prec ) = 0.52037E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1332
  1.9409  1.7722  1.0128  0.3876  0.5528

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     21709.42048475
  -Hartree energ DENC   =    -36401.11549986
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       372.10927890
  PAW double counting   =     33870.31682112   -33201.08062704
  entropy T*S    EENTRO =        -0.01668076
  eigenvalues    EBANDS =     -2591.93714743
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -444.42149611 eV

  energy without entropy =     -444.40481535  energy(sigma->0) =     -444.41593586


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




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



 eigenvalue-minimisations  :  1976
 total energy-change (2. order) :-0.1484096E+01  (-0.1348219E+01)
 number of electron     325.9999913 magnetization 
 augmentation part        9.7221573 magnetization 

 Broyden mixing:
  rms(total) = 0.13153E+01    rms(broyden)= 0.13059E+01
  rms(prec ) = 0.14457E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9500
  2.2152  1.0504  1.0504  0.5114  0.5114  0.3608

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     21709.42048475
  -Hartree energ DENC   =    -36421.80193243
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       373.39789022
  PAW double counting   =     34757.91055896   -34088.24038065
  entropy T*S    EENTRO =        -0.00523007
  eigenvalues    EBANDS =     -2574.46885731
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -445.90559232 eV

  energy without entropy =     -445.90036225  energy(sigma->0) =     -445.90384896


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




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



 eigenvalue-minimisations  :  1976
 total energy-change (2. order) : 0.1682613E+01  (-0.5326356E-01)
 number of electron     325.9999895 magnetization 
 augmentation part        9.1661944 magnetization 

 Broyden mixing:
  rms(total) = 0.12189E+00    rms(broyden)= 0.70516E-01
  rms(prec ) = 0.78133E-01
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9782
  2.3464  1.3522  0.9153  0.9153  0.5440  0.4365  0.3374

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     21709.42048475
  -Hartree energ DENC   =    -36417.67899335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       373.96097895
  PAW double counting   =     35089.04051638   -34419.61477475
  entropy T*S    EENTRO =        -0.01824529
  eigenvalues    EBANDS =     -2577.21481995
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -444.22297907 eV

  energy without entropy =     -444.20473377  energy(sigma->0) =     -444.21689730


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




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



 eigenvalue-minimisations  :  1912
 total energy-change (2. order) :-0.1525071E+00  (-0.9728555E-02)
 number of electron     325.9999895 magnetization 
 augmentation part        9.1348453 magnetization 

 Broyden mixing:
  rms(total) = 0.58707E-01    rms(broyden)= 0.53903E-01
  rms(prec ) = 0.57212E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1036
  2.3700  2.3700  0.9635  0.9635  0.8513  0.5440  0.4307  0.3360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     21709.42048475
  -Hartree energ DENC   =    -36420.03917885
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       374.14151707
  PAW double counting   =     35163.70444518   -34494.23882962
  entropy T*S    EENTRO =        -0.01958318
  eigenvalues    EBANDS =     -2575.22621572
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -444.37548615 eV

  energy without entropy =     -444.35590297  energy(sigma->0) =     -444.36895843


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




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



 eigenvalue-minimisations  :  2072
 total energy-change (2. order) :-0.1826477E-01  (-0.2744988E-02)
 number of electron     325.9999896 magnetization 
 augmentation part        9.1760054 magnetization 

 Broyden mixing:
  rms(total) = 0.74582E-01    rms(broyden)= 0.74485E-01
  rms(prec ) = 0.83063E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1363
  2.5581  2.5581  1.0024  1.0024  0.8942  0.8942  0.5442  0.4349  0.3378

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     21709.42048475
  -Hartree energ DENC   =    -36420.24338920
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       374.15002818
  PAW double counting   =     34971.76499160   -34302.17468185
  entropy T*S    EENTRO =        -0.02494132
  eigenvalues    EBANDS =     -2575.16811727
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -444.39375092 eV

  energy without entropy =     -444.36880960  energy(sigma->0) =     -444.38543715


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




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



 eigenvalue-minimisations  :  1848
 total energy-change (2. order) : 0.1123130E-02  (-0.7910477E-03)
 number of electron     325.9999895 magnetization 
 augmentation part        9.1398219 magnetization 

 Broyden mixing:
  rms(total) = 0.20241E-01    rms(broyden)= 0.18580E-01
  rms(prec ) = 0.21433E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0930
  2.5798  2.5798  1.0573  1.0573  0.8279  0.8279  0.6748  0.5494  0.4371  0.3382

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     21709.42048475
  -Hartree energ DENC   =    -36420.50516805
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       374.21370961
  PAW double counting   =     34939.83373807   -34270.24947783
  entropy T*S    EENTRO =        -0.01926123
  eigenvalues    EBANDS =     -2574.96852732
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -444.39262779 eV

  energy without entropy =     -444.37336656  energy(sigma->0) =     -444.38620738


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




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



 eigenvalue-minimisations  :  1976
 total energy-change (2. order) :-0.2740019E-02  (-0.1470660E-03)
 number of electron     325.9999895 magnetization 
 augmentation part        9.1438648 magnetization 

 Broyden mixing:
  rms(total) = 0.11207E-01    rms(broyden)= 0.11200E-01
  rms(prec ) = 0.13448E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1548
  2.7389  2.7389  1.3396  1.0056  1.0056  0.9470  0.8048  0.8048  0.5438  0.4352
  0.3379

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     21709.42048475
  -Hartree energ DENC   =    -36420.72871778
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       374.22434874
  PAW double counting   =     34938.24220540   -34268.65835907
  entropy T*S    EENTRO =        -0.01904355
  eigenvalues    EBANDS =     -2574.75816050
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -444.39536781 eV

  energy without entropy =     -444.37632426  energy(sigma->0) =     -444.38901996


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




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



 eigenvalue-minimisations  :  1960
 total energy-change (2. order) :-0.2937894E-02  (-0.2028192E-03)
 number of electron     325.9999894 magnetization 
 augmentation part        9.1311976 magnetization 

 Broyden mixing:
  rms(total) = 0.32154E-01    rms(broyden)= 0.32001E-01
  rms(prec ) = 0.35325E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1276
  2.8881  2.5725  1.4974  1.0193  1.0193  0.9165  0.8618  0.8618  0.3380  0.4361
  0.5416  0.5783

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     21709.42048475
  -Hartree energ DENC   =    -36420.99003936
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       374.24960520
  PAW double counting   =     34913.69291750   -34244.10746735
  entropy T*S    EENTRO =        -0.02074364
  eigenvalues    EBANDS =     -2574.52493701
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -444.39830570 eV

  energy without entropy =     -444.37756206  energy(sigma->0) =     -444.39139116


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




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



 eigenvalue-minimisations  :  1936
 total energy-change (2. order) :-0.3625540E-03  (-0.4508559E-04)
 number of electron     325.9999895 magnetization 
 augmentation part        9.1409430 magnetization 

 Broyden mixing:
  rms(total) = 0.10288E-01    rms(broyden)= 0.10161E-01
  rms(prec ) = 0.11507E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1838
  3.1271  2.5776  1.9809  1.0066  1.0066  1.0176  1.0176  0.8587  0.8587  0.3380
  0.4355  0.5448  0.6199

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     21709.42048475
  -Hartree energ DENC   =    -36421.34117721
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       374.25602699
  PAW double counting   =     34913.90807093   -34244.32448798
  entropy T*S    EENTRO =        -0.01942956
  eigenvalues    EBANDS =     -2574.18003038
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -444.39866826 eV

  energy without entropy =     -444.37923870  energy(sigma->0) =     -444.39219174


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




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



 eigenvalue-minimisations  :  1848
 total energy-change (2. order) :-0.2309839E-02  (-0.4225871E-04)
 number of electron     325.9999895 magnetization 
 augmentation part        9.1448658 magnetization 

 Broyden mixing:
  rms(total) = 0.43339E-02    rms(broyden)= 0.42492E-02
  rms(prec ) = 0.51716E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1746
  3.1412  2.3575  2.3575  1.1143  1.1143  1.0556  1.0556  0.8378  0.8378  0.3380
  0.4356  0.5425  0.6401  0.6171

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     21709.42048475
  -Hartree energ DENC   =    -36421.64918696
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       374.26210624
  PAW double counting   =     34909.53206396   -34239.95151984
  entropy T*S    EENTRO =        -0.01914253
  eigenvalues    EBANDS =     -2573.87765794
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -444.40097810 eV

  energy without entropy =     -444.38183557  energy(sigma->0) =     -444.39459726


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




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



 eigenvalue-minimisations  :  2032
 total energy-change (2. order) :-0.1243489E-02  (-0.3173812E-04)
 number of electron     325.9999895 magnetization 
 augmentation part        9.1477529 magnetization 

 Broyden mixing:
  rms(total) = 0.45743E-02    rms(broyden)= 0.45263E-02
  rms(prec ) = 0.54491E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1964
  3.1337  2.3646  2.3646  1.1954  1.1954  1.0054  1.0054  1.0007  1.0007  0.8840
  0.8840  0.3380  0.4355  0.5444  0.5936

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     21709.42048475
  -Hartree energ DENC   =    -36421.86269970
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       374.26546073
  PAW double counting   =     34915.05093657   -34245.47322495
  entropy T*S    EENTRO =        -0.01896644
  eigenvalues    EBANDS =     -2573.66608675
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -444.40222159 eV

  energy without entropy =     -444.38325515  energy(sigma->0) =     -444.39589944


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




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



 eigenvalue-minimisations  :  1952
 total energy-change (2. order) :-0.8194276E-03  (-0.1897706E-04)
 number of electron     325.9999895 magnetization 
 augmentation part        9.1465785 magnetization 

 Broyden mixing:
  rms(total) = 0.24157E-02    rms(broyden)= 0.24124E-02
  rms(prec ) = 0.31321E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2623
  3.7547  2.5426  2.5426  1.2791  1.2791  0.9557  0.9557  1.0958  1.0958  0.9588
  0.9588  0.8728  0.3380  0.4356  0.5442  0.5872

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     21709.42048475
  -Hartree energ DENC   =    -36421.93775837
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       374.26778186
  PAW double counting   =     34921.83292494   -34252.25383619
  entropy T*S    EENTRO =        -0.01901542
  eigenvalues    EBANDS =     -2573.59549678
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -444.40304101 eV

  energy without entropy =     -444.38402559  energy(sigma->0) =     -444.39670254


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




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



 eigenvalue-minimisations  :  1792
 total energy-change (2. order) :-0.1133547E-02  (-0.1834507E-04)
 number of electron     325.9999895 magnetization 
 augmentation part        9.1457171 magnetization 

 Broyden mixing:
  rms(total) = 0.19838E-02    rms(broyden)= 0.19727E-02
  rms(prec ) = 0.21975E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3403
  4.7766  2.8744  2.4654  1.8536  0.9905  0.9905  1.1019  1.1019  1.0631  1.0631
  0.8936  0.8936  0.8090  0.3380  0.4356  0.5441  0.5911

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     21709.42048475
  -Hartree energ DENC   =    -36422.10500560
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       374.27016215
  PAW double counting   =     34923.54228235   -34253.96423099
  entropy T*S    EENTRO =        -0.01908105
  eigenvalues    EBANDS =     -2573.43066038
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -444.40417456 eV

  energy without entropy =     -444.38509351  energy(sigma->0) =     -444.39781421


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




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



 eigenvalue-minimisations  :  1712
 total energy-change (2. order) :-0.3494965E-03  (-0.5815305E-05)
 number of electron     325.9999895 magnetization 
 augmentation part        9.1455423 magnetization 

 Broyden mixing:
  rms(total) = 0.10493E-02    rms(broyden)= 0.10447E-02
  rms(prec ) = 0.11618E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3806
  5.5679  2.8269  2.4884  1.8712  1.1424  1.1424  1.0667  1.0667  1.0390  1.0390
  0.9431  0.9431  0.9328  0.8729  0.3380  0.4356  0.5442  0.5898

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     21709.42048475
  -Hartree energ DENC   =    -36422.15134640
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       374.26793652
  PAW double counting   =     34923.19416319   -34253.61651158
  entropy T*S    EENTRO =        -0.01910222
  eigenvalues    EBANDS =     -2573.38202252
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -444.40452406 eV

  energy without entropy =     -444.38542183  energy(sigma->0) =     -444.39815665


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




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



 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.1285872E-03  (-0.5734606E-05)
 number of electron     325.9999895 magnetization 
 augmentation part        9.1461688 magnetization 

 Broyden mixing:
  rms(total) = 0.14603E-02    rms(broyden)= 0.14584E-02
  rms(prec ) = 0.15896E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3536
  5.7477  2.9333  2.3420  1.9640  1.1896  1.1896  1.0658  1.0658  0.9880  0.9880
  0.9395  0.9395  0.3380  0.4356  0.8539  0.8539  0.5442  0.5900  0.7495

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     21709.42048475
  -Hartree energ DENC   =    -36422.16939216
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       374.26698535
  PAW double counting   =     34921.33890730   -34251.76084997
  entropy T*S    EENTRO =        -0.01906905
  eigenvalues    EBANDS =     -2573.36359306
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -444.40465264 eV

  energy without entropy =     -444.38558359  energy(sigma->0) =     -444.39829629


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




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



 eigenvalue-minimisations  :   992
 total energy-change (2. order) :-0.3763272E-04  (-0.5657879E-06)
 number of electron     325.9999895 magnetization 
 augmentation part        9.1460510 magnetization 

 Broyden mixing:
  rms(total) = 0.10866E-02    rms(broyden)= 0.10862E-02
  rms(prec ) = 0.11771E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4175
  6.2645  3.0003  2.2818  2.2818  1.4090  1.4090  1.0288  1.0288  1.0106  1.0106
  1.1583  1.0067  1.0067  0.3380  0.8661  0.8661  0.8135  0.4356  0.5442  0.5899

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     21709.42048475
  -Hartree energ DENC   =    -36422.16409509
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       374.26638512
  PAW double counting   =     34920.69729249   -34251.11903190
  entropy T*S    EENTRO =        -0.01908430
  eigenvalues    EBANDS =     -2573.36851555
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -444.40469028 eV

  energy without entropy =     -444.38560598  energy(sigma->0) =     -444.39832884


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




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



 eigenvalue-minimisations  :  1280
 total energy-change (2. order) :-0.7818739E-04  (-0.1619607E-05)
 number of electron     325.9999895 magnetization 
 augmentation part        9.1459426 magnetization 

 Broyden mixing:
  rms(total) = 0.48507E-03    rms(broyden)= 0.48357E-03
  rms(prec ) = 0.53413E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4362
  6.7911  3.1047  2.3614  2.3614  1.5262  1.3532  1.3532  1.0482  1.0482  0.9266
  0.9266  0.9464  0.9464  0.9331  0.9331  0.8469  0.8469  0.3380  0.4356  0.5442
  0.5898

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     21709.42048475
  -Hartree energ DENC   =    -36422.17302315
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       374.26617616
  PAW double counting   =     34920.42395429   -34250.84519339
  entropy T*S    EENTRO =        -0.01909957
  eigenvalues    EBANDS =     -2573.35994175
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -444.40476846 eV

  energy without entropy =     -444.38566889  energy(sigma->0) =     -444.39840194


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




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



 eigenvalue-minimisations  :  1032
 total energy-change (2. order) :-0.2263337E-04  (-0.7074356E-06)
 number of electron     325.9999895 magnetization 
 augmentation part        9.1458444 magnetization 

 Broyden mixing:
  rms(total) = 0.37360E-03    rms(broyden)= 0.37178E-03
  rms(prec ) = 0.39708E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4284
  6.9372  3.1861  2.3979  2.3979  1.7311  1.2996  1.2996  1.0047  1.0047  0.9670
  0.9670  0.3380  0.4356  1.0182  1.0182  0.9374  0.9374  0.5442  0.5899  0.8266
  0.8266  0.7608

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     21709.42048475
  -Hartree energ DENC   =    -36422.18060977
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       374.26654795
  PAW double counting   =     34921.13277338   -34251.55406812
  entropy T*S    EENTRO =        -0.01910973
  eigenvalues    EBANDS =     -2573.35268375
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -444.40479110 eV

  energy without entropy =     -444.38568136  energy(sigma->0) =     -444.39842119


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




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



 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.1147813E-04  (-0.1898433E-06)
 number of electron     325.9999895 magnetization 
 augmentation part        9.1457929 magnetization 

 Broyden mixing:
  rms(total) = 0.32400E-03    rms(broyden)= 0.32395E-03
  rms(prec ) = 0.34681E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4431
  7.1503  3.2118  2.6588  2.3315  1.7090  1.3424  1.3424  1.0556  1.0556  1.0282
  1.0282  1.0309  1.0309  0.3380  1.0722  0.4356  0.9030  0.9030  0.5442  0.5898
  0.8121  0.8121  0.8059

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     21709.42048475
  -Hartree energ DENC   =    -36422.18807094
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       374.26690193
  PAW double counting   =     34921.47903752   -34251.90042539
  entropy T*S    EENTRO =        -0.01910744
  eigenvalues    EBANDS =     -2573.34549720
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -444.40480258 eV

  energy without entropy =     -444.38569513  energy(sigma->0) =     -444.39843343


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




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



 eigenvalue-minimisations  :  1000
 total energy-change (2. order) :-0.1148385E-04  (-0.1224519E-06)
 number of electron     325.9999895 magnetization 
 augmentation part        9.1457329 magnetization 

 Broyden mixing:
  rms(total) = 0.13140E-03    rms(broyden)= 0.13061E-03
  rms(prec ) = 0.14836E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4300
  7.1957  3.2834  2.5544  2.2922  1.4750  1.4750  1.7011  1.0642  1.0642  0.9786
  0.9786  1.1711  0.3380  1.0169  1.0169  0.4356  0.9128  0.9128  0.8798  0.8798
  0.5442  0.5898  0.7799  0.7799

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     21709.42048475
  -Hartree energ DENC   =    -36422.18726472
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       374.26688260
  PAW double counting   =     34921.48040785   -34251.90183505
  entropy T*S    EENTRO =        -0.01911183
  eigenvalues    EBANDS =     -2573.34625187
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -444.40481406 eV

  energy without entropy =     -444.38570223  energy(sigma->0) =     -444.39844345


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




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



 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.7476388E-05  (-0.1865408E-06)
 number of electron     325.9999895 magnetization 
 augmentation part        9.1457329 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     21709.42048475
  -Hartree energ DENC   =    -36422.18815282
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       374.26684590
  PAW double counting   =     34921.43869357   -34251.86022247
  entropy T*S    EENTRO =        -0.01911102
  eigenvalues    EBANDS =     -2573.34523365
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -444.40482154 eV

  energy without entropy =     -444.38571052  energy(sigma->0) =     -444.39845120


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




 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 -89.5995       2 -89.6503       3 -89.6013       4 -89.6170       5 -89.7424
       6 -89.7660       7 -89.4847       8 -89.9451       9 -89.4913      10 -89.9371
      11 -90.5495      12 -89.5766      13 -89.6170      14 -89.5769      15 -89.6520
      16 -89.7383      17 -89.7306      18 -89.5867      19 -89.9354      20 -89.5834
      21 -89.9438      22 -89.5981      23 -89.6589      24 -89.5987      25 -89.6127
      26 -89.8948      27 -89.7156      28 -89.4598      29 -89.9469      30 -89.4648
      31 -89.9375      32 -89.5800      33 -89.6150      34 -89.5813      35 -89.6624
      36 -89.6921      37 -89.8799      38 -89.6178      39 -89.9352      40 -89.6198
      41 -89.9453      42 -90.5505      43 -76.5925      44 -76.6072      45 -76.7381
      46 -76.7434      47 -76.5321      48 -76.3890      49 -76.7422      50 -76.7386
      51 -76.3494      52 -76.5492      53 -76.7363      54 -76.7401      55 -76.5716
      56 -76.5964      57 -76.7418      58 -76.7370      59 -39.8311      60 -40.0444
      61 -40.0784      62 -39.7679      63 -40.1239      64 -40.0743      65 -40.0491
      66 -40.2461      67 -39.7374      68 -40.0496      69 -40.0737      70 -39.7440
      71 -40.0765      72 -40.0454      73 -38.5868      74 -68.4145      75 -80.9763
      76 -80.5971      77 -80.6212      78 -80.9943      79 -79.8265      80 -79.5919
 
 
 
 E-fermi :  -0.5695     XC(G=0):  -5.5628     alpha+bet : -5.7814


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.2824      2.00000
      2     -25.2594      2.00000
      3     -24.6620      2.00000
      4     -24.6483      2.00000
      5     -23.8993      2.00000
      6     -21.4800      2.00000
      7     -21.4368      2.00000
      8     -21.3764      2.00000
      9     -20.9478      2.00000
     10     -20.9477      2.00000
     11     -20.9434      2.00000
     12     -20.9429      2.00000
     13     -20.8632      2.00000
     14     -20.8075      2.00000
     15     -20.7758      2.00000
     16     -20.7524      2.00000
     17     -20.6560      2.00000
     18     -20.6292      2.00000
     19     -20.5882      2.00000
     20     -20.5069      2.00000
     21     -20.4459      2.00000
     22     -20.2324      2.00000
     23     -16.4490      2.00000
     24     -12.1268      2.00000
     25     -11.4564      2.00000
     26     -11.1358      2.00000
     27     -11.0525      2.00000
     28     -10.7513      2.00000
     29     -10.7387      2.00000
     30     -10.5023      2.00000
     31     -10.4366      2.00000
     32     -10.2401      2.00000
     33     -10.2093      2.00000
     34     -10.1046      2.00000
     35     -10.0876      2.00000
     36      -9.9992      2.00000
     37      -9.9955      2.00000
     38      -9.8579      2.00000
     39      -9.8219      2.00000
     40      -9.8077      2.00000
     41      -9.5264      2.00000
     42      -9.4902      2.00000
     43      -9.4146      2.00000
     44      -9.3963      2.00000
     45      -9.2602      2.00000
     46      -9.1618      2.00000
     47      -9.0931      2.00000
     48      -8.9238      2.00000
     49      -8.8519      2.00000
     50      -8.6970      2.00000
     51      -8.6423      2.00000
     52      -8.5091      2.00000
     53      -8.4570      2.00000
     54      -8.2626      2.00000
     55      -8.1653      2.00000
     56      -8.0616      2.00000
     57      -7.9415      2.00000
     58      -7.7865      2.00000
     59      -7.6042      2.00000
     60      -7.5719      2.00000
     61      -7.4787      2.00000
     62      -7.4498      2.00000
     63      -7.3914      2.00000
     64      -7.3704      2.00000
     65      -7.1507      2.00000
     66      -7.0619      2.00000
     67      -6.9909      2.00000
     68      -6.8982      2.00000
     69      -6.8882      2.00000
     70      -6.8002      2.00000
     71      -6.7439      2.00000
     72      -6.6851      2.00000
     73      -6.6063      2.00000
     74      -6.5975      2.00000
     75      -6.5354      2.00000
     76      -6.4608      2.00000
     77      -6.3593      2.00000
     78      -6.3365      2.00000
     79      -6.1856      2.00000
     80      -6.1112      2.00000
     81      -6.0583      2.00000
     82      -5.9409      2.00000
     83      -5.8148      2.00000
     84      -5.8020      2.00000
     85      -5.6368      2.00000
     86      -5.6088      2.00000
     87      -5.5387      2.00000
     88      -5.5106      2.00000
     89      -5.4680      2.00000
     90      -5.4546      2.00000
     91      -5.3385      2.00000
     92      -5.2509      2.00000
     93      -5.2229      2.00000
     94      -5.1870      2.00000
     95      -5.0764      2.00000
     96      -4.9464      2.00000
     97      -4.9289      2.00000
     98      -4.8423      2.00000
     99      -4.7790      2.00000
    100      -4.7657      2.00000
    101      -4.7642      2.00000
    102      -4.7472      2.00000
    103      -4.6014      2.00000
    104      -4.5818      2.00000
    105      -4.5230      2.00000
    106      -4.4827      2.00000
    107      -4.4599      2.00000
    108      -4.4358      2.00000
    109      -4.4304      2.00000
    110      -4.3983      2.00000
    111      -4.3546      2.00000
    112      -4.3388      2.00000
    113      -4.2866      2.00000
    114      -4.2187      2.00000
    115      -4.1928      2.00000
    116      -4.1733      2.00000
    117      -4.1287      2.00000
    118      -4.1045      2.00000
    119      -4.0340      2.00000
    120      -3.9863      2.00000
    121      -3.9586      2.00000
    122      -3.9312      2.00000
    123      -3.8641      2.00000
    124      -3.8608      2.00000
    125      -3.7888      2.00000
    126      -3.5611      2.00000
    127      -3.5082      2.00000
    128      -3.4878      2.00000
    129      -3.4813      2.00000
    130      -3.3948      2.00000
    131      -3.3298      2.00000
    132      -3.2999      2.00000
    133      -3.2478      2.00000
    134      -3.2326      2.00000
    135      -3.2190      2.00000
    136      -2.9615      2.00000
    137      -2.9226      2.00000
    138      -2.4827      2.00000
    139      -2.4364      2.00000
    140      -2.4095      2.00000
    141      -2.3284      2.00000
    142      -2.2288      2.00000
    143      -2.2199      2.00000
    144      -2.1334      2.00000
    145      -2.1001      2.00000
    146      -2.0955      2.00000
    147      -2.0755      2.00000
    148      -2.0596      2.00000
    149      -2.0172      2.00000
    150      -2.0067      2.00000
    151      -1.9827      2.00000
    152      -1.9316      2.00000
    153      -1.8706      2.00000
    154      -1.8494      2.00000
    155      -1.7275      2.00000
    156      -1.7115      2.00000
    157      -1.5681      2.00000
    158      -1.5515      2.00000
    159      -1.4232      2.00000
    160      -1.2118      2.00005
    161      -1.0066      2.00840
    162      -0.7515      2.02611
    163      -0.4981      0.43648
    164      -0.4351      0.10056
    165       0.5396     -0.00000
    166       0.8643     -0.00000
    167       0.8698     -0.00000
    168       0.9310     -0.00000
    169       0.9340     -0.00000
    170       0.9393     -0.00000
    171       1.1146     -0.00000
    172       1.1414     -0.00000
    173       1.1690     -0.00000
    174       1.2278     -0.00000
    175       1.2752     -0.00000
    176       1.4393     -0.00000
    177       1.4539     -0.00000
    178       1.6045     -0.00000
    179       1.7625     -0.00000
    180       1.7993     -0.00000
    181       1.9282     -0.00000
    182       1.9310     -0.00000
    183       2.2981     -0.00000
    184       2.3038     -0.00000
    185       2.3771     -0.00000
    186       2.4535     -0.00000
    187       2.4582     -0.00000
    188       2.4983     -0.00000
    189       2.6257     -0.00000
    190       2.6724     -0.00000
    191       2.6837     -0.00000
    192       2.7144     -0.00000
    193       2.7465     -0.00000
    194       2.7585     -0.00000
    195       2.7728     -0.00000
    196       3.0411     -0.00000
    197       3.0494     -0.00000
    198       3.1160     -0.00000
    199       3.2133     -0.00000
    200       3.3880     -0.00000
    201       3.3972     -0.00000
    202       3.4019     -0.00000
    203       3.4313     -0.00000
    204       3.4393     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.2759      2.00000
      2     -25.2646      2.00000
      3     -24.6614      2.00000
      4     -24.6479      2.00000
      5     -23.8985      2.00000
      6     -21.3225      2.00000
      7     -21.3208      2.00000
      8     -21.2896      2.00000
      9     -21.2878      2.00000
     10     -21.2166      2.00000
     11     -21.1906      2.00000
     12     -20.8629      2.00000
     13     -20.7416      2.00000
     14     -20.6797      2.00000
     15     -20.6280      2.00000
     16     -20.6258      2.00000
     17     -20.6197      2.00000
     18     -20.5879      2.00000
     19     -20.5860      2.00000
     20     -20.5856      2.00000
     21     -20.4103      2.00000
     22     -20.3705      2.00000
     23     -16.4486      2.00000
     24     -11.6027      2.00000
     25     -11.5909      2.00000
     26     -11.0085      2.00000
     27     -10.9588      2.00000
     28     -10.7978      2.00000
     29     -10.7049      2.00000
     30     -10.6025      2.00000
     31     -10.5853      2.00000
     32     -10.5592      2.00000
     33     -10.4206      2.00000
     34     -10.3581      2.00000
     35     -10.2823      2.00000
     36     -10.1471      2.00000
     37     -10.0813      2.00000
     38     -10.0491      2.00000
     39     -10.0115      2.00000
     40      -9.6156      2.00000
     41      -9.5917      2.00000
     42      -9.4507      2.00000
     43      -9.3925      2.00000
     44      -9.3237      2.00000
     45      -9.2613      2.00000
     46      -9.1588      2.00000
     47      -9.1559      2.00000
     48      -9.1330      2.00000
     49      -9.0892      2.00000
     50      -8.5972      2.00000
     51      -8.4796      2.00000
     52      -8.4259      2.00000
     53      -8.2253      2.00000
     54      -8.2224      2.00000
     55      -8.1384      2.00000
     56      -8.0692      2.00000
     57      -8.0082      2.00000
     58      -7.8387      2.00000
     59      -7.6298      2.00000
     60      -7.3588      2.00000
     61      -7.3374      2.00000
     62      -7.2909      2.00000
     63      -7.2840      2.00000
     64      -7.1968      2.00000
     65      -7.1649      2.00000
     66      -7.1473      2.00000
     67      -7.0267      2.00000
     68      -6.9085      2.00000
     69      -6.8912      2.00000
     70      -6.6422      2.00000
     71      -6.5394      2.00000
     72      -6.4418      2.00000
     73      -6.4178      2.00000
     74      -6.3361      2.00000
     75      -6.3106      2.00000
     76      -6.1717      2.00000
     77      -5.9823      2.00000
     78      -5.8611      2.00000
     79      -5.8388      2.00000
     80      -5.8081      2.00000
     81      -5.7734      2.00000
     82      -5.7540      2.00000
     83      -5.6723      2.00000
     84      -5.6607      2.00000
     85      -5.6264      2.00000
     86      -5.5281      2.00000
     87      -5.4596      2.00000
     88      -5.4301      2.00000
     89      -5.2757      2.00000
     90      -5.2318      2.00000
     91      -5.2198      2.00000
     92      -5.1983      2.00000
     93      -5.1393      2.00000
     94      -5.1304      2.00000
     95      -5.1216      2.00000
     96      -4.9868      2.00000
     97      -4.9669      2.00000
     98      -4.9573      2.00000
     99      -4.9074      2.00000
    100      -4.8623      2.00000
    101      -4.7962      2.00000
    102      -4.7743      2.00000
    103      -4.7521      2.00000
    104      -4.7130      2.00000
    105      -4.6830      2.00000
    106      -4.6575      2.00000
    107      -4.5899      2.00000
    108      -4.5404      2.00000
    109      -4.4585      2.00000
    110      -4.3946      2.00000
    111      -4.3765      2.00000
    112      -4.3441      2.00000
    113      -4.3298      2.00000
    114      -4.2676      2.00000
    115      -4.2316      2.00000
    116      -4.1460      2.00000
    117      -4.1122      2.00000
    118      -4.1075      2.00000
    119      -4.0844      2.00000
    120      -4.0340      2.00000
    121      -4.0050      2.00000
    122      -3.9696      2.00000
    123      -3.8764      2.00000
    124      -3.8375      2.00000
    125      -3.7482      2.00000
    126      -3.7199      2.00000
    127      -3.6741      2.00000
    128      -3.6706      2.00000
    129      -3.6009      2.00000
    130      -3.5921      2.00000
    131      -3.4645      2.00000
    132      -3.4245      2.00000
    133      -3.2506      2.00000
    134      -3.2186      2.00000
    135      -3.1322      2.00000
    136      -3.1089      2.00000
    137      -3.0311      2.00000
    138      -3.0295      2.00000
    139      -2.8736      2.00000
    140      -2.8563      2.00000
    141      -2.8473      2.00000
    142      -2.8044      2.00000
    143      -2.6882      2.00000
    144      -2.6457      2.00000
    145      -2.4967      2.00000
    146      -2.4605      2.00000
    147      -2.4161      2.00000
    148      -2.2189      2.00000
    149      -2.1086      2.00000
    150      -2.0982      2.00000
    151      -2.0940      2.00000
    152      -1.9977      2.00000
    153      -1.9817      2.00000
    154      -1.9465      2.00000
    155      -1.9375      2.00000
    156      -1.8074      2.00000
    157      -1.7986      2.00000
    158      -1.7096      2.00000
    159      -1.6905      2.00000
    160      -1.6308      2.00000
    161      -1.6141      2.00000
    162      -1.4843      2.00000
    163      -1.4665      2.00000
    164      -0.4967      0.42683
    165       0.6045     -0.00000
    166       0.6105     -0.00000
    167       1.0791     -0.00000
    168       1.0811     -0.00000
    169       1.7794     -0.00000
    170       1.7853     -0.00000
    171       1.8394     -0.00000
    172       1.8479     -0.00000
    173       1.8651     -0.00000
    174       1.8749     -0.00000
    175       2.0236     -0.00000
    176       2.0254     -0.00000
    177       2.2219     -0.00000
    178       2.2307     -0.00000
    179       2.4215     -0.00000
    180       2.4280     -0.00000
    181       2.4875     -0.00000
    182       2.4949     -0.00000
    183       2.5949     -0.00000
    184       2.6058     -0.00000
    185       2.6174     -0.00000
    186       2.6267     -0.00000
    187       2.6301     -0.00000
    188       2.6430     -0.00000
    189       2.8332     -0.00000
    190       2.8362     -0.00000
    191       2.8687     -0.00000
    192       2.8729     -0.00000
    193       3.0444     -0.00000
    194       3.0639     -0.00000
    195       3.5708     -0.00000
    196       3.5734     -0.00000
    197       3.6408     -0.00000
    198       3.6546     -0.00000
    199       3.7237     -0.00000
    200       3.7260     -0.00000
    201       3.7385     -0.00000
    202       3.7475     -0.00000
    203       3.8508     -0.00000
    204       3.8597     -0.00000

 k-point     3 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -25.2819      2.00000
      2     -25.2587      2.00000
      3     -24.6617      2.00000
      4     -24.6482      2.00000
      5     -23.8991      2.00000
      6     -21.4632      2.00000
      7     -21.4545      2.00000
      8     -21.3759      2.00000
      9     -20.9474      2.00000
     10     -20.9472      2.00000
     11     -20.9436      2.00000
     12     -20.9432      2.00000
     13     -20.8625      2.00000
     14     -20.8074      2.00000
     15     -20.7756      2.00000
     16     -20.7566      2.00000
     17     -20.6565      2.00000
     18     -20.6280      2.00000
     19     -20.5829      2.00000
     20     -20.4848      2.00000
     21     -20.4663      2.00000
     22     -20.2336      2.00000
     23     -16.4490      2.00000
     24     -11.8782      2.00000
     25     -11.8467      2.00000
     26     -11.2446      2.00000
     27     -11.2134      2.00000
     28     -10.6517      2.00000
     29     -10.5858      2.00000
     30     -10.3178      2.00000
     31     -10.2116      2.00000
     32     -10.1045      2.00000
     33     -10.0989      2.00000
     34     -10.0389      2.00000
     35      -9.9929      2.00000
     36      -9.9360      2.00000
     37      -9.9171      2.00000
     38      -9.8943      2.00000
     39      -9.8615      2.00000
     40      -9.8319      2.00000
     41      -9.8194      2.00000
     42      -9.5442      2.00000
     43      -9.5060      2.00000
     44      -9.4360      2.00000
     45      -9.4183      2.00000
     46      -9.1506      2.00000
     47      -9.1188      2.00000
     48      -9.0577      2.00000
     49      -9.0310      2.00000
     50      -8.7022      2.00000
     51      -8.5898      2.00000
     52      -8.5488      2.00000
     53      -8.5325      2.00000
     54      -8.2282      2.00000
     55      -8.1131      2.00000
     56      -8.0339      2.00000
     57      -8.0305      2.00000
     58      -7.9874      2.00000
     59      -7.7420      2.00000
     60      -7.5118      2.00000
     61      -7.4974      2.00000
     62      -7.3966      2.00000
     63      -7.2598      2.00000
     64      -7.1421      2.00000
     65      -7.0652      2.00000
     66      -7.0025      2.00000
     67      -6.8873      2.00000
     68      -6.8023      2.00000
     69      -6.7361      2.00000
     70      -6.6626      2.00000
     71      -6.6153      2.00000
     72      -6.6093      2.00000
     73      -6.5971      2.00000
     74      -6.5825      2.00000
     75      -6.5528      2.00000
     76      -6.4056      2.00000
     77      -6.3816      2.00000
     78      -6.3412      2.00000
     79      -6.2454      2.00000
     80      -6.1536      2.00000
     81      -6.0385      2.00000
     82      -5.9277      2.00000
     83      -5.8780      2.00000
     84      -5.8669      2.00000
     85      -5.8207      2.00000
     86      -5.5845      2.00000
     87      -5.5634      2.00000
     88      -5.5225      2.00000
     89      -5.4650      2.00000
     90      -5.2970      2.00000
     91      -5.2286      2.00000
     92      -5.2046      2.00000
     93      -5.1865      2.00000
     94      -5.1839      2.00000
     95      -5.1763      2.00000
     96      -5.1572      2.00000
     97      -5.1151      2.00000
     98      -5.0158      2.00000
     99      -4.9974      2.00000
    100      -4.9083      2.00000
    101      -4.8711      2.00000
    102      -4.7875      2.00000
    103      -4.6696      2.00000
    104      -4.6066      2.00000
    105      -4.5577      2.00000
    106      -4.5508      2.00000
    107      -4.5435      2.00000
    108      -4.5315      2.00000
    109      -4.4373      2.00000
    110      -4.3928      2.00000
    111      -4.3192      2.00000
    112      -4.2914      2.00000
    113      -4.2863      2.00000
    114      -4.2755      2.00000
    115      -4.2054      2.00000
    116      -4.1680      2.00000
    117      -4.1152      2.00000
    118      -4.1093      2.00000
    119      -4.0748      2.00000
    120      -4.0613      2.00000
    121      -4.0480      2.00000
    122      -3.9608      2.00000
    123      -3.7828      2.00000
    124      -3.7433      2.00000
    125      -3.4142      2.00000
    126      -3.3900      2.00000
    127      -3.3612      2.00000
    128      -3.3469      2.00000
    129      -3.2335      2.00000
    130      -3.2229      2.00000
    131      -3.2011      2.00000
    132      -3.1960      2.00000
    133      -3.1802      2.00000
    134      -3.1407      2.00000
    135      -2.9249      2.00000
    136      -2.9157      2.00000
    137      -2.7422      2.00000
    138      -2.7144      2.00000
    139      -2.6047      2.00000
    140      -2.5476      2.00000
    141      -2.5150      2.00000
    142      -2.4655      2.00000
    143      -2.4548      2.00000
    144      -2.4205      2.00000
    145      -2.3986      2.00000
    146      -2.2187      2.00000
    147      -2.0992      2.00000
    148      -2.0478      2.00000
    149      -2.0081      2.00000
    150      -1.9740      2.00000
    151      -1.9562      2.00000
    152      -1.8514      2.00000
    153      -1.8275      2.00000
    154      -1.7437      2.00000
    155      -1.7372      2.00000
    156      -1.4320      2.00000
    157      -1.4228      2.00000
    158      -1.3642      2.00000
    159      -1.3497      2.00000
    160      -1.0178      2.00680
    161      -1.0077      2.00823
    162      -0.8681      2.05594
    163      -0.8028      2.06978
    164      -0.4975      0.43177
    165       0.5782     -0.00000
    166       0.6412     -0.00000
    167       1.1896     -0.00000
    168       1.1972     -0.00000
    169       1.2254     -0.00000
    170       1.2275     -0.00000
    171       1.2860     -0.00000
    172       1.3164     -0.00000
    173       1.3210     -0.00000
    174       1.3225     -0.00000
    175       1.3518     -0.00000
    176       1.3591     -0.00000
    177       1.4056     -0.00000
    178       1.4216     -0.00000
    179       1.7313     -0.00000
    180       1.7428     -0.00000
    181       1.8814     -0.00000
    182       1.9365     -0.00000
    183       1.9767     -0.00000
    184       2.0378     -0.00000
    185       2.0730     -0.00000
    186       2.1033     -0.00000
    187       2.2115     -0.00000
    188       2.2169     -0.00000
    189       2.3238     -0.00000
    190       2.3425     -0.00000
    191       2.5885     -0.00000
    192       2.6922     -0.00000
    193       2.7108     -0.00000
    194       2.7154     -0.00000
    195       2.7422     -0.00000
    196       2.7601     -0.00000
    197       2.8325     -0.00000
    198       2.8596     -0.00000
    199       3.1204     -0.00000
    200       3.2047     -0.00000
    201       3.3220     -0.00000
    202       3.3793     -0.00000
    203       3.3819     -0.00000
    204       3.3916     -0.00000

 k-point     4 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -25.2762      2.00000
      2     -25.2648      2.00000
      3     -24.6617      2.00000
      4     -24.6481      2.00000
      5     -23.8990      2.00000
      6     -21.3092      2.00000
      7     -21.3079      2.00000
      8     -21.3044      2.00000
      9     -21.3022      2.00000
     10     -21.2167      2.00000
     11     -21.1906      2.00000
     12     -20.8629      2.00000
     13     -20.7451      2.00000
     14     -20.6838      2.00000
     15     -20.6155      2.00000
     16     -20.6145      2.00000
     17     -20.6121      2.00000
     18     -20.6004      2.00000
     19     -20.5980      2.00000
     20     -20.5807      2.00000
     21     -20.4117      2.00000
     22     -20.3713      2.00000
     23     -16.4486      2.00000
     24     -11.3710      2.00000
     25     -11.3647      2.00000
     26     -11.3502      2.00000
     27     -11.3276      2.00000
     28     -10.8535      2.00000
     29     -10.8498      2.00000
     30     -10.7749      2.00000
     31     -10.7538      2.00000
     32     -10.4219      2.00000
     33     -10.3086      2.00000
     34     -10.1961      2.00000
     35     -10.1877      2.00000
     36      -9.9419      2.00000
     37      -9.7142      2.00000
     38      -9.6297      2.00000
     39      -9.6167      2.00000
     40      -9.6075      2.00000
     41      -9.6036      2.00000
     42      -9.5806      2.00000
     43      -9.5758      2.00000
     44      -9.3606      2.00000
     45      -9.3166      2.00000
     46      -9.2054      2.00000
     47      -9.1872      2.00000
     48      -9.1651      2.00000
     49      -9.1397      2.00000
     50      -9.0573      2.00000
     51      -9.0147      2.00000
     52      -8.5994      2.00000
     53      -8.1532      2.00000
     54      -7.9943      2.00000
     55      -7.9871      2.00000
     56      -7.9819      2.00000
     57      -7.9773      2.00000
     58      -7.9445      2.00000
     59      -7.8188      2.00000
     60      -7.6882      2.00000
     61      -7.4495      2.00000
     62      -7.2255      2.00000
     63      -7.0738      2.00000
     64      -7.0213      2.00000
     65      -6.9489      2.00000
     66      -6.8027      2.00000
     67      -6.7792      2.00000
     68      -6.7681      2.00000
     69      -6.6766      2.00000
     70      -6.6076      2.00000
     71      -6.5938      2.00000
     72      -6.5661      2.00000
     73      -6.5103      2.00000
     74      -6.3389      2.00000
     75      -6.2901      2.00000
     76      -6.2562      2.00000
     77      -6.2501      2.00000
     78      -6.2301      2.00000
     79      -5.9478      2.00000
     80      -5.8651      2.00000
     81      -5.8423      2.00000
     82      -5.8208      2.00000
     83      -5.7902      2.00000
     84      -5.6596      2.00000
     85      -5.5576      2.00000
     86      -5.5131      2.00000
     87      -5.4797      2.00000
     88      -5.3420      2.00000
     89      -5.3002      2.00000
     90      -5.2951      2.00000
     91      -5.2705      2.00000
     92      -5.1608      2.00000
     93      -5.1106      2.00000
     94      -5.1023      2.00000
     95      -4.9791      2.00000
     96      -4.9774      2.00000
     97      -4.9435      2.00000
     98      -4.9315      2.00000
     99      -4.8959      2.00000
    100      -4.8837      2.00000
    101      -4.8506      2.00000
    102      -4.8364      2.00000
    103      -4.7786      2.00000
    104      -4.7542      2.00000
    105      -4.6820      2.00000
    106      -4.6394      2.00000
    107      -4.6261      2.00000
    108      -4.5815      2.00000
    109      -4.4314      2.00000
    110      -4.3558      2.00000
    111      -4.1484      2.00000
    112      -4.1149      2.00000
    113      -4.1100      2.00000
    114      -4.1017      2.00000
    115      -4.0992      2.00000
    116      -4.0771      2.00000
    117      -4.0238      2.00000
    118      -3.9981      2.00000
    119      -3.9402      2.00000
    120      -3.8792      2.00000
    121      -3.8591      2.00000
    122      -3.8500      2.00000
    123      -3.8331      2.00000
    124      -3.8201      2.00000
    125      -3.7854      2.00000
    126      -3.7627      2.00000
    127      -3.7511      2.00000
    128      -3.7259      2.00000
    129      -3.6435      2.00000
    130      -3.6323      2.00000
    131      -3.5844      2.00000
    132      -3.5331      2.00000
    133      -3.4143      2.00000
    134      -3.4111      2.00000
    135      -3.3602      2.00000
    136      -3.3012      2.00000
    137      -3.0971      2.00000
    138      -3.0574      2.00000
    139      -3.0363      2.00000
    140      -3.0275      2.00000
    141      -2.7124      2.00000
    142      -2.7089      2.00000
    143      -2.6486      2.00000
    144      -2.6423      2.00000
    145      -2.4828      2.00000
    146      -2.3161      2.00000
    147      -2.2848      2.00000
    148      -2.2589      2.00000
    149      -2.2249      2.00000
    150      -2.2184      2.00000
    151      -2.1969      2.00000
    152      -2.1905      2.00000
    153      -2.1806      2.00000
    154      -2.1410      2.00000
    155      -2.0599      2.00000
    156      -1.7114      2.00000
    157      -1.6734      2.00000
    158      -1.6205      2.00000
    159      -1.5950      2.00000
    160      -1.5183      2.00000
    161      -1.4967      2.00000
    162      -1.4848      2.00000
    163      -1.4510      2.00000
    164      -0.4971      0.42904
    165       1.3805     -0.00000
    166       1.3850     -0.00000
    167       1.3909     -0.00000
    168       1.3981     -0.00000
    169       1.4629     -0.00000
    170       1.4765     -0.00000
    171       1.4922     -0.00000
    172       1.5021     -0.00000
    173       1.5535     -0.00000
    174       1.5582     -0.00000
    175       1.6139     -0.00000
    176       1.6173     -0.00000
    177       2.0045     -0.00000
    178       2.0066     -0.00000
    179       2.0151     -0.00000
    180       2.0223     -0.00000
    181       2.3618     -0.00000
    182       2.3660     -0.00000
    183       2.3779     -0.00000
    184       2.3905     -0.00000
    185       2.8922     -0.00000
    186       2.8962     -0.00000
    187       2.9314     -0.00000
    188       2.9539     -0.00000
    189       3.0093     -0.00000
    190       3.0144     -0.00000
    191       3.0645     -0.00000
    192       3.0937     -0.00000
    193       3.3668     -0.00000
    194       3.3726     -0.00000
    195       3.3769     -0.00000
    196       3.3848     -0.00000
    197       3.5399     -0.00000
    198       3.5499     -0.00000
    199       3.5738     -0.00000
    200       3.5922     -0.00000
    201       3.9915     -0.00000
    202       4.0000     -0.00000
    203       4.0225     -0.00000
    204       4.0261     -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
 19.164  26.742   0.001   0.001   0.000   0.003   0.002   0.000
 26.742  37.321   0.002   0.002   0.000   0.004   0.003   0.000
  0.001   0.002   4.291  -0.000  -0.000   8.002  -0.001  -0.000
  0.001   0.002  -0.000   4.291  -0.000  -0.001   8.002  -0.000
  0.000   0.000  -0.000  -0.000   4.291  -0.000  -0.000   8.002
  0.003   0.004   8.002  -0.001  -0.000  14.931  -0.001  -0.000
  0.002   0.003  -0.001   8.002  -0.000  -0.001  14.932  -0.000
  0.000   0.000  -0.000  -0.000   8.002  -0.000  -0.000  14.932
 total augmentation occupancy for first ion, spin component:           1
  5.543  -2.070   0.000   0.018  -0.001   0.003  -0.004   0.000
 -2.070   0.886  -0.016  -0.026   0.001   0.002   0.005  -0.000
  0.000  -0.016   2.984   0.003   0.010  -0.667   0.003  -0.003
  0.018  -0.026   0.003   2.901   0.006   0.004  -0.651  -0.002
 -0.001   0.001   0.010   0.006   2.875  -0.003  -0.002  -0.638
  0.003   0.002  -0.667   0.004  -0.003   0.158  -0.002   0.001
 -0.004   0.005   0.003  -0.651  -0.002  -0.002   0.154   0.000
  0.000  -0.000  -0.003  -0.002  -0.638   0.001   0.000   0.150


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   144.55666   144.55666   144.55666
  Ewald   27715.35012-33099.85946 27093.86424    48.38087   -44.01657  -156.34283
  Hartree 32126.17375-26831.12958 31127.15427    42.34550   -45.48903   -98.17178
  E(xc)   -1327.75780 -1329.44705 -1327.26146     0.02308     0.05551    -0.18961
  Local  -64084.00261 55652.04743-62454.17453  -100.27542    90.49821   229.93809
  n-local   898.03189   907.62397   907.84511    -1.37784    -0.09314    -0.29837
  augment   -27.47243   -17.26610   -24.98060     0.42431     0.14457     5.43083
  Kinetic  4551.18412  4555.48630  4512.86033    10.48928    -1.55440    18.23634
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -3.9363127    -17.9878442    -20.1359958      0.0097835     -0.4548448     -1.3973231
  in kB       -2.9985145    -13.7023697    -15.3387397      0.0074527     -0.3464813     -1.0644209
  external PRESSURE =     -10.6798746 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
 -----------------------------------------------------------------------------------------------
   -.262E+00 0.138E+03 0.261E+01   0.239E+00 -.139E+03 -.305E+01   0.214E-01 0.526E+00 0.450E+00   -.279E-05 -.429E-04 -.181E-04
   -.129E+00 0.790E+02 -.253E+01   0.134E+00 -.792E+02 0.219E+01   -.831E-02 0.269E+00 0.328E+00   -.534E-06 0.561E-04 -.167E-04
   -.223E+00 0.138E+03 -.253E+01   0.192E+00 -.139E+03 0.297E+01   0.296E-01 0.517E+00 -.443E+00   0.127E-05 -.254E-04 -.131E-04
   0.328E+00 0.845E+02 -.119E+01   -.345E+00 -.841E+02 0.112E+01   0.160E-01 -.437E+00 0.707E-01   0.219E-05 0.469E-04 -.566E-04
   -.378E+01 -.334E+02 0.471E+02   0.454E+01 0.339E+02 -.492E+02   -.771E+00 -.569E+00 0.205E+01   -.470E-04 0.674E-03 0.203E-03
   0.984E+01 -.430E+02 -.346E+02   -.101E+02 0.420E+02 0.364E+02   0.295E+00 0.100E+01 -.179E+01   0.323E-04 0.510E-03 -.865E-04
   -.154E+01 0.254E+02 0.946E+00   0.146E+01 -.248E+02 -.162E+01   0.790E-01 -.623E+00 0.667E+00   -.830E-06 0.137E-03 0.363E-04
   -.274E+01 0.207E+03 0.519E+02   0.275E+01 -.206E+03 -.535E+02   -.482E-02 -.110E+01 0.156E+01   0.101E-04 0.282E-03 -.317E-03
   0.165E+01 0.246E+02 -.131E+01   -.150E+01 -.241E+02 0.193E+01   -.142E+00 -.534E+00 -.616E+00   0.346E-05 0.161E-03 0.220E-04
   -.283E+01 0.208E+03 -.502E+02   0.284E+01 -.207E+03 0.518E+02   -.384E-02 -.132E+01 -.152E+01   0.166E-04 0.183E-03 -.726E-05
   -.121E+02 -.349E+03 0.164E+02   0.154E+02 0.348E+03 -.149E+02   -.322E+01 0.168E+00 -.142E+01   0.182E-03 -.220E-03 0.171E-03
   -.299E+00 0.137E+03 0.327E+01   0.281E+00 -.138E+03 -.354E+01   0.188E-01 0.263E+00 0.276E+00   0.210E-06 0.700E-04 -.423E-04
   -.468E+00 0.844E+02 0.127E+01   0.478E+00 -.840E+02 -.120E+01   -.790E-02 -.431E+00 -.835E-01   -.493E-06 0.105E-04 0.613E-04
   -.153E+00 0.137E+03 -.332E+01   0.136E+00 -.137E+03 0.358E+01   0.169E-01 0.280E+00 -.276E+00   0.429E-06 0.557E-04 0.711E-04
   0.138E+00 0.787E+02 0.242E+01   -.136E+00 -.789E+02 -.210E+01   -.339E-02 0.263E+00 -.304E+00   0.260E-05 0.247E-04 0.129E-04
   -.437E+01 -.410E+02 0.349E+02   0.434E+01 0.401E+02 -.366E+02   0.650E-01 0.904E+00 0.171E+01   0.527E-05 0.578E-03 0.174E-03
   0.534E+01 -.306E+02 -.469E+02   -.574E+01 0.313E+02 0.489E+02   0.430E+00 -.106E+01 -.190E+01   0.305E-04 0.679E-03 -.240E-03
   -.954E+00 0.200E+02 0.158E+01   0.109E+01 -.193E+02 -.189E+01   -.134E+00 -.691E+00 0.310E+00   -.240E-06 0.238E-03 -.730E-04
   -.273E+01 0.209E+03 0.503E+02   0.273E+01 -.207E+03 -.519E+02   -.567E-02 -.135E+01 0.152E+01   0.870E-05 0.711E-04 -.138E-04
   0.112E+01 0.198E+02 -.156E+01   -.129E+01 -.191E+02 0.189E+01   0.164E+00 -.641E+00 -.297E+00   0.238E-05 0.212E-03 0.151E-04
   -.274E+01 0.207E+03 -.520E+02   0.274E+01 -.206E+03 0.535E+02   0.700E-02 -.111E+01 -.157E+01   0.130E-04 0.225E-03 0.383E-03
   -.151E+00 0.139E+03 0.260E+01   0.137E+00 -.139E+03 -.305E+01   0.135E-01 0.511E+00 0.458E+00   0.307E-05 -.399E-04 -.165E-04
   0.212E+00 0.800E+02 -.225E+01   -.208E+00 -.803E+02 0.192E+01   -.309E-02 0.303E+00 0.322E+00   -.621E-06 0.622E-04 -.157E-04
   -.283E+00 0.139E+03 -.249E+01   0.249E+00 -.139E+03 0.294E+01   0.375E-01 0.493E+00 -.457E+00   -.238E-05 -.240E-04 -.151E-04
   -.259E+00 0.850E+02 -.124E+01   0.280E+00 -.845E+02 0.116E+01   -.226E-01 -.433E+00 0.939E-01   -.246E-05 0.480E-04 -.607E-04
   0.462E+01 -.778E+01 0.486E+02   -.424E+01 0.694E+01 -.515E+02   -.370E+00 0.758E+00 0.285E+01   0.293E-04 0.776E-03 0.246E-03
   -.661E+01 -.420E+02 -.366E+02   0.644E+01 0.409E+02 0.384E+02   0.143E+00 0.110E+01 -.177E+01   0.391E-05 0.624E-03 -.147E-03
   0.118E+01 0.271E+02 0.110E+01   -.121E+01 -.263E+02 -.191E+01   0.284E-01 -.812E+00 0.812E+00   0.628E-05 0.142E-03 0.328E-04
   -.288E+01 0.207E+03 0.518E+02   0.287E+01 -.206E+03 -.534E+02   0.128E-01 -.111E+01 0.156E+01   0.138E-04 0.300E-03 -.336E-03
   -.546E+00 0.268E+02 -.162E+01   0.660E+00 -.260E+02 0.238E+01   -.112E+00 -.744E+00 -.769E+00   -.207E-05 0.171E-03 0.238E-04
   -.278E+01 0.209E+03 -.502E+02   0.279E+01 -.207E+03 0.517E+02   -.663E-02 -.134E+01 -.151E+01   0.118E-04 0.149E-03 -.316E-04
   -.207E+00 0.138E+03 0.324E+01   0.182E+00 -.138E+03 -.350E+01   0.278E-01 0.282E+00 0.267E+00   -.119E-05 0.721E-04 -.422E-04
   0.321E+00 0.847E+02 0.131E+01   -.335E+00 -.843E+02 -.121E+01   0.122E-01 -.421E+00 -.109E+00   0.980E-06 0.130E-04 0.620E-04
   -.250E+00 0.137E+03 -.334E+01   0.240E+00 -.138E+03 0.359E+01   0.102E-01 0.316E+00 -.256E+00   0.477E-06 0.546E-04 0.729E-04
   -.167E+00 0.796E+02 0.233E+01   0.185E+00 -.799E+02 -.198E+01   -.179E-01 0.305E+00 -.334E+00   -.233E-05 0.253E-04 0.134E-04
   0.134E+02 -.398E+02 0.358E+02   -.135E+02 0.387E+02 -.375E+02   0.846E-01 0.103E+01 0.172E+01   0.438E-04 0.646E-03 0.211E-03
   -.469E+01 -.558E+01 -.461E+02   0.460E+01 0.483E+01 0.491E+02   0.727E-01 0.606E+00 -.292E+01   -.302E-04 0.810E-03 -.284E-03
   0.193E+01 0.248E+02 0.552E+00   -.190E+01 -.242E+02 -.725E+00   -.323E-01 -.492E+00 0.170E+00   -.311E-05 0.230E-03 -.739E-04
   -.276E+01 0.209E+03 0.503E+02   0.276E+01 -.208E+03 -.518E+02   -.127E-02 -.136E+01 0.152E+01   0.162E-04 0.706E-04 -.144E-04
   -.196E+01 0.243E+02 -.316E+00   0.188E+01 -.237E+02 0.496E+00   0.742E-01 -.511E+00 -.169E+00   -.375E-05 0.209E-03 0.148E-04
   -.272E+01 0.207E+03 -.520E+02   0.272E+01 -.206E+03 0.536E+02   -.167E-02 -.110E+01 -.157E+01   0.140E-04 0.215E-03 0.381E-03
   0.137E+02 -.348E+03 -.184E+02   -.170E+02 0.348E+03 0.171E+02   0.305E+01 0.143E+00 0.119E+01   -.910E-04 -.947E-04 -.109E-03
   -.129E+02 -.201E+03 0.140E+02   0.174E+02 0.194E+03 0.334E+01   -.453E+01 0.666E+01 -.174E+02   0.779E-04 0.701E-03 0.286E-03
   -.143E+01 -.451E+03 -.646E+01   0.238E+02 0.473E+03 0.132E+02   -.223E+02 -.213E+02 -.671E+01   0.250E-03 0.384E-03 -.415E-05
   0.259E+02 0.616E+03 0.505E+02   -.496E+02 -.637E+03 -.567E+02   0.236E+02 0.209E+02 0.620E+01   0.113E-03 0.332E-03 -.997E-04
   0.262E+02 0.619E+03 -.502E+02   -.500E+02 -.640E+03 0.567E+02   0.238E+02 0.209E+02 -.651E+01   0.112E-03 -.427E-03 -.471E-03
   -.102E+01 -.435E+03 0.146E+02   0.239E+02 0.456E+03 -.212E+02   -.228E+02 -.206E+02 0.663E+01   0.277E-03 0.675E-03 0.145E-03
   -.297E+02 -.342E+03 -.567E+02   0.604E+02 0.346E+03 0.409E+02   -.313E+02 -.319E+01 0.156E+02   0.194E-03 0.676E-03 -.386E-03
   0.262E+02 0.619E+03 0.503E+02   -.500E+02 -.640E+03 -.568E+02   0.238E+02 0.209E+02 0.647E+01   0.106E-03 -.598E-03 0.185E-03
   0.259E+02 0.615E+03 -.506E+02   -.495E+02 -.636E+03 0.567E+02   0.236E+02 0.208E+02 -.611E+01   0.102E-03 0.215E-03 0.379E-03
   0.345E+02 -.339E+03 0.543E+02   -.659E+02 0.342E+03 -.377E+02   0.314E+02 -.321E+01 -.166E+02   -.246E-03 0.614E-03 0.321E-03
   -.463E+02 -.440E+03 -.199E+02   0.685E+02 0.461E+03 0.262E+02   -.222E+02 -.210E+02 -.619E+01   0.100E-04 0.606E-03 -.498E-04
   0.258E+02 0.616E+03 0.504E+02   -.494E+02 -.636E+03 -.566E+02   0.236E+02 0.209E+02 0.614E+01   0.842E-04 0.345E-03 -.107E-03
   0.261E+02 0.619E+03 -.502E+02   -.499E+02 -.640E+03 0.568E+02   0.238E+02 0.210E+02 -.654E+01   0.933E-04 -.453E-03 -.458E-03
   -.475E+02 -.451E+03 0.754E+01   0.701E+02 0.472E+03 -.140E+02   -.226E+02 -.209E+02 0.648E+01   0.284E-04 0.537E-03 0.810E-04
   0.734E+01 -.204E+03 -.135E+02   -.107E+02 0.198E+03 -.370E+01   0.337E+01 0.620E+01 0.172E+02   -.509E-04 0.865E-03 -.357E-03
   0.260E+02 0.619E+03 0.505E+02   -.497E+02 -.640E+03 -.570E+02   0.237E+02 0.210E+02 0.650E+01   0.865E-04 -.584E-03 0.178E-03
   0.259E+02 0.615E+03 -.505E+02   -.495E+02 -.636E+03 0.566E+02   0.236E+02 0.208E+02 -.607E+01   0.905E-04 0.186E-03 0.379E-03
   0.404E+02 -.854E+02 0.316E+02   -.455E+02 0.862E+02 -.361E+02   0.514E+01 -.855E+00 0.453E+01   0.850E-04 0.772E-05 0.600E-04
   -.411E+02 0.108E+03 -.307E+02   0.464E+02 -.109E+03 0.354E+02   -.527E+01 0.807E+00 -.466E+01   0.117E-03 0.285E-04 0.101E-03
   -.416E+02 0.109E+03 0.311E+02   0.470E+02 -.110E+03 -.358E+02   -.530E+01 0.850E+00 0.470E+01   0.156E-03 -.120E-03 -.165E-03
   0.421E+02 -.851E+02 -.290E+02   -.472E+02 0.862E+02 0.335E+02   0.513E+01 -.103E+01 -.451E+01   0.189E-03 0.214E-04 -.112E-03
   0.420E+02 -.117E+03 -.159E+02   -.471E+02 0.122E+03 0.155E+02   0.559E+01 -.529E+01 0.422E+00   0.179E-03 -.104E-03 -.485E-04
   -.415E+02 0.108E+03 -.312E+02   0.468E+02 -.109E+03 0.359E+02   -.529E+01 0.827E+00 -.471E+01   0.127E-03 -.125E-03 0.858E-04
   -.412E+02 0.108E+03 0.306E+02   0.465E+02 -.109E+03 -.353E+02   -.528E+01 0.820E+00 0.466E+01   0.150E-03 0.174E-04 -.734E-04
   -.432E+02 -.115E+03 0.168E+02   0.493E+02 0.121E+03 -.165E+02   -.605E+01 -.545E+01 -.295E+00   -.216E-03 -.124E-03 0.499E-04
   0.381E+02 -.819E+02 0.301E+02   -.433E+02 0.828E+02 -.345E+02   0.518E+01 -.943E+00 0.441E+01   0.126E-03 0.445E-04 0.919E-04
   -.412E+02 0.108E+03 -.308E+02   0.464E+02 -.109E+03 0.355E+02   -.527E+01 0.809E+00 -.467E+01   0.141E-03 0.207E-04 0.119E-03
   -.415E+02 0.109E+03 0.312E+02   0.468E+02 -.109E+03 -.359E+02   -.529E+01 0.839E+00 0.471E+01   0.127E-03 -.120E-03 -.144E-03
   0.349E+02 -.844E+02 -.330E+02   -.400E+02 0.854E+02 0.375E+02   0.508E+01 -.921E+00 -.445E+01   0.709E-04 0.299E-04 -.637E-04
   -.416E+02 0.109E+03 -.311E+02   0.469E+02 -.109E+03 0.358E+02   -.530E+01 0.843E+00 -.470E+01   0.138E-03 -.129E-03 0.963E-04
   -.412E+02 0.108E+03 0.306E+02   0.465E+02 -.108E+03 -.353E+02   -.527E+01 0.809E+00 0.466E+01   0.147E-03 0.150E-04 -.756E-04
   0.106E+02 -.140E+03 -.821E+01   -.113E+02 0.147E+03 0.871E+01   0.616E+00 -.672E+01 -.499E+00   0.405E-04 0.139E-04 0.474E-05
   0.484E+01 -.488E+03 -.407E+01   -.379E+01 0.485E+03 0.336E+01   -.106E+01 0.278E+01 0.803E+00   0.734E-04 0.264E-03 0.502E-04
   -.207E+03 -.745E+03 -.521E+02   0.249E+03 0.758E+03 0.453E+02   -.412E+02 -.132E+02 0.687E+01   -.300E-03 0.232E-03 -.270E-03
   -.521E+02 -.771E+03 0.323E+03   0.631E+02 0.789E+03 -.366E+03   -.110E+02 -.181E+02 0.431E+02   0.258E-03 0.101E-03 0.449E-03
   0.511E+02 -.777E+03 -.324E+03   -.614E+02 0.796E+03 0.367E+03   0.103E+02 -.182E+02 -.432E+02   -.789E-04 0.357E-03 -.403E-03
   0.203E+03 -.744E+03 0.552E+02   -.243E+03 0.756E+03 -.494E+02   0.408E+02 -.125E+02 -.584E+01   0.257E-03 0.321E-04 0.356E-03
   0.192E+03 -.700E+03 -.188E+03   -.203E+03 0.705E+03 0.198E+03   0.113E+02 -.577E+01 -.106E+02   0.119E-02 -.478E-04 -.372E-03
   -.202E+03 -.680E+03 0.204E+03   0.214E+03 0.683E+03 -.215E+03   -.115E+02 -.283E+01 0.106E+02   -.806E-03 -.188E-03 0.864E-03
 -----------------------------------------------------------------------------------------------
   -.745E+02 0.787E+00 -.362E+00   0.000E+00 0.125E-11 -.568E-13   0.744E+02 -.848E+00 0.338E+00   0.377E-02 0.127E-01 0.800E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.49695      7.76648      0.68704        -0.001598      0.000094      0.005138
      6.49884      9.75100      4.82007        -0.003167      0.003763     -0.009103
      0.74845      7.76727      2.09415        -0.000065     -0.001748     -0.004820
      0.75087      9.69777      3.44690        -0.001024     -0.003043      0.006908
      6.54158     13.69481      4.71291        -0.014911     -0.063976     -0.040635
      0.79158     13.60258      3.34416         0.011648      0.017415      0.039433
      6.50711     11.59727      0.70539         0.007510      0.007550     -0.009056
      6.46912      5.79575      4.79002         0.002231      0.000586     -0.007454
      0.75924     11.60234      2.09259         0.004757      0.008059     -0.001318
      0.72221      5.77943      3.40540         0.000045      0.001407      0.006323
      2.65235     16.65105      5.64546         0.071573      0.064751      0.078607
      6.49585      7.78312      6.11442         0.001436     -0.003361      0.005170
      6.50638      9.70077     10.17625         0.002608     -0.007085     -0.008374
      0.74917      7.78484      7.51194         0.000801     -0.005363     -0.008764
      0.75798      9.75738      8.79918        -0.000401      0.000301      0.018076
      6.50651     13.59153     10.28631         0.035705      0.018720     -0.063279
      0.74985     13.69620      8.91373         0.030045     -0.355077      0.179327
      6.51140     11.74754      6.09999         0.002803      0.009081      0.006251
      6.46876      5.77672     10.21711         0.002058      0.002355     -0.006897
      0.75591     11.74898      7.51144        -0.000300      0.054336      0.030420
      0.72145      5.79642      8.83216         0.002158     -0.002240      0.007206
      2.66366      7.76539      0.68728        -0.000086     -0.002270      0.003621
      2.66975      9.74500      4.81629         0.001690      0.016201     -0.008316
      4.58011      7.76380      2.09177         0.003515     -0.001835     -0.004265
      4.58619      9.69400      3.44304        -0.000764     -0.006543      0.009380
      2.72386     13.65802      4.69836         0.013993     -0.077604     -0.049817
      4.63878     13.59666      3.32859        -0.019479      0.019350      0.034384
      2.67239     11.59530      0.71034        -0.000973      0.003085     -0.001322
      2.63886      5.79329      4.78955         0.001961      0.001286     -0.007754
      4.59403     11.59689      2.08680         0.001814     -0.001625     -0.011624
      4.55415      5.77597      3.40278         0.001694      0.003128      0.006060
      2.66527      7.77987      6.11475         0.002983     -0.000434      0.005207
      2.67016      9.70028     10.17878        -0.001079     -0.003380     -0.007472
      4.58093      7.78486      7.51335         0.000789     -0.000759     -0.004686
      4.58828      9.75526      8.80579         0.000388      0.006832      0.012082
      2.66295     13.58771     10.29566        -0.037327     -0.007878     -0.033139
      4.57346     13.65678      8.93195        -0.013467     -0.140329      0.067563
      2.67596     11.73220      6.10952        -0.009202      0.044693     -0.003360
      2.63600      5.77564     10.21790         0.003089      0.001985     -0.005175
      4.59499     11.74133      7.50697         0.000365      0.017113      0.011088
      4.55249      5.79611      8.83363         0.000070     -0.000694      0.006642
      4.63442     16.66955      8.03178        -0.239186      0.073340     -0.139101
      2.79136     15.03275      5.61447        -0.042994     -0.109457      0.003336
      0.85403     14.93003      2.30722         0.014152      0.001789      0.014565
      2.55447      4.49859      5.86936        -0.002639      0.001192     -0.001484
      0.63735      4.47142      2.34129        -0.002444      0.000717      0.002110
      2.76406     14.90592      0.49869         0.029991      0.013771     -0.000434
      0.86482     15.09075      8.04823        -0.531848      0.764407     -0.211606
      2.55284      4.46830      0.44546        -0.002484      0.000386     -0.002671
      0.63889      4.50463      7.74866        -0.002850     -0.001681     -0.000167
      6.45662     15.08889      5.60376        -0.016076      0.017158      0.035400
      4.70194     14.91061      2.27903         0.021784     -0.003261      0.017369
      6.38589      4.50259      5.87172        -0.003141      0.000067     -0.002848
      4.47040      4.46711      2.33962        -0.002924      0.002279      0.003552
      6.60617     14.91915      0.48086         0.008406      0.018147     -0.002469
      4.52938     15.04851      8.04835         0.031886     -0.014399     -0.019758
      6.38635      4.46988      0.44534        -0.003041      0.001220     -0.003567
      4.46981      4.50526      7.74911        -0.002420     -0.000216      0.001807
      0.09040     15.02045      1.65375        -0.017754      0.000018     -0.008619
      7.14646      4.42010      6.52406         0.006582     -0.003344      0.002211
      1.39596      4.38373      1.68933         0.006255     -0.002521     -0.005259
      2.00197     15.02165      1.14914        -0.015582      0.004181      0.014856
      0.12365     15.75187      8.01150         0.481540     -0.465261      0.050139
      7.14395      4.38530      1.09924         0.006020     -0.001854      0.001364
      1.39980      4.42034      7.09727         0.006245     -0.003460     -0.003687
      7.20187     15.72248      5.62129         0.016405      0.031162     -0.022464
      3.92745     15.01363      1.63873        -0.019331      0.003207     -0.000371
      3.31429      4.41587      6.52225         0.007904     -0.001528      0.002538
      5.22821      4.38094      1.68629         0.005421     -0.000544     -0.001157
      5.84039     15.02054      1.13340        -0.026333      0.020403      0.027667
      3.31165      4.38148      1.09750         0.005037     -0.001362      0.002844
      5.23086      4.42244      7.09751         0.006983     -0.004068     -0.003490
      3.51117     18.36524      6.93751         0.004222      0.108661      0.006156
      3.60878     17.33283      6.85940        -0.010551     -0.158796      0.095138
      6.19140     17.02414      7.81587         0.119488      0.002903      0.018193
      3.00229     17.22017      4.19629        -0.031927      0.038783     -0.020548
      4.30438     17.24931      9.48249         0.029867     -0.000525      0.001871
      1.07984     16.98570      5.83077         0.030185     -0.010710     -0.065460
      3.22493     20.09211      7.24167         0.163317      0.003105     -0.159932
      4.43776     20.14865      6.12685        -0.132050      0.059248      0.131719
 -----------------------------------------------------------------------------------
    total drift:                               -0.038564     -0.048005     -0.023065


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -444.4048215362 eV

  energy  without entropy=     -444.3857105152  energy(sigma->0) =     -444.39845120
 


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




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



volume of typ            1:    11.4 %

volume of typ            2:     1.2 %

volume of typ            3:     0.1 %

volume of typ            4:     0.1 %

volume of typ            5:     0.4 %
 
total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.724   0.926   0.057   1.707
    2        0.724   0.925   0.061   1.709
    3        0.724   0.926   0.057   1.707
    4        0.723   0.932   0.062   1.717
    5        0.705   0.926   0.163   1.794
    6        0.709   0.927   0.151   1.787
    7        0.725   0.939   0.059   1.724
    8        0.706   0.915   0.148   1.770
    9        0.725   0.939   0.059   1.723
   10        0.706   0.917   0.148   1.772
   11        0.628   0.955   0.485   2.067
   12        0.725   0.926   0.057   1.708
   13        0.723   0.931   0.062   1.716
   14        0.725   0.926   0.057   1.708
   15        0.723   0.924   0.061   1.708
   16        0.709   0.929   0.151   1.789
   17        0.705   0.928   0.168   1.800
   18        0.725   0.919   0.055   1.700
   19        0.706   0.917   0.148   1.772
   20        0.726   0.918   0.055   1.699
   21        0.706   0.916   0.148   1.770
   22        0.724   0.926   0.057   1.707
   23        0.723   0.925   0.061   1.709
   24        0.724   0.926   0.057   1.707
   25        0.723   0.932   0.062   1.717
   26        0.704   0.917   0.165   1.785
   27        0.709   0.928   0.152   1.789
   28        0.725   0.941   0.059   1.726
   29        0.706   0.915   0.148   1.770
   30        0.725   0.941   0.059   1.726
   31        0.706   0.917   0.148   1.771
   32        0.725   0.926   0.057   1.708
   33        0.723   0.931   0.062   1.716
   34        0.725   0.926   0.057   1.708
   35        0.723   0.924   0.060   1.707
   36        0.710   0.929   0.152   1.791
   37        0.704   0.919   0.167   1.790
   38        0.724   0.920   0.056   1.700
   39        0.706   0.918   0.148   1.772
   40        0.724   0.920   0.056   1.699
   41        0.706   0.916   0.148   1.770
   42        0.627   0.955   0.486   2.069
   43        1.236   2.977   0.005   4.218
   44        1.247   2.935   0.009   4.191
   45        1.247   2.932   0.009   4.188
   46        1.247   2.932   0.009   4.188
   47        1.247   2.936   0.009   4.192
   48        1.245   2.938   0.010   4.192
   49        1.247   2.932   0.009   4.188
   50        1.247   2.932   0.009   4.188
   51        1.245   2.942   0.010   4.196
   52        1.247   2.936   0.009   4.192
   53        1.247   2.932   0.009   4.188
   54        1.247   2.931   0.009   4.188
   55        1.248   2.934   0.009   4.191
   56        1.235   2.979   0.005   4.220
   57        1.247   2.932   0.009   4.188
   58        1.247   2.932   0.009   4.188
   59        0.137   0.006   0.000   0.143
   60        0.139   0.006   0.000   0.145
   61        0.139   0.006   0.000   0.145
   62        0.137   0.006   0.000   0.144
   63        0.142   0.005   0.000   0.148
   64        0.139   0.006   0.000   0.145
   65        0.139   0.006   0.000   0.145
   66        0.147   0.006   0.000   0.153
   67        0.137   0.006   0.000   0.143
   68        0.139   0.006   0.000   0.145
   69        0.139   0.006   0.000   0.145
   70        0.137   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        0.145   0.004   0.000   0.150
   74        0.959   2.263   0.008   3.230
   75        1.472   3.755   0.005   5.232
   76        1.474   3.750   0.006   5.230
   77        1.474   3.750   0.006   5.230
   78        1.472   3.754   0.005   5.230
   79        1.503   3.555   0.003   5.062
   80        1.505   3.544   0.003   5.052
--------------------------------------------------
tot          61.82  110.40    5.01  177.23
 

 total amount of memory used by VASP MPI-rank0   810237. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       9222. 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):      813.949
                            User time (sec):      812.101
                          System time (sec):        1.848
                         Elapsed time (sec):      814.159
  
                   Maximum memory used (kb):     1582736.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       180833
                          Major page faults:            0
                 Voluntary context switches:         9648