iterations/neb0_image09_iter10_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  10:10:33
 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  0.850  0.308  0.062-  13 2.36  24 2.38   3 2.38  19 2.38
   2  0.850  0.385  0.444-  12 2.35  25 2.35   4 2.35  18 2.36
   3  0.100  0.308  0.192-   4 2.35   1 2.38  22 2.38  10 2.38
   4  0.100  0.384  0.318-   9 2.34   2 2.35   3 2.35  23 2.36
   5  0.861  0.543  0.440-  51 1.64   6 2.37  27 2.38  18 2.38
   6  0.103  0.538  0.305-  44 1.68   9 2.34  26 2.36   5 2.37
   7  0.847  0.459  0.067-  13 2.34  16 2.35   9 2.36  30 2.37
   8  0.846  0.230  0.442-  53 1.69  10 2.37  31 2.37  12 2.39
   9  0.099  0.459  0.192-   4 2.34   6 2.34   7 2.36  28 2.37
  10  0.096  0.229  0.314-  46 1.69  29 2.37   8 2.37   3 2.38
  11  0.345  0.656  0.520-  76 1.63  43 1.70  74 1.73  78 1.73  80 1.74
  12  0.850  0.308  0.565-   2 2.35  34 2.37  14 2.37   8 2.39
  13  0.849  0.385  0.939-   7 2.34  35 2.35   1 2.36  15 2.36
  14  0.100  0.310  0.695-  15 2.37  32 2.37  12 2.37  21 2.39
  15  0.101  0.389  0.813-  13 2.36  33 2.36  14 2.37  20 2.39
  16  0.853  0.538  0.951-  55 1.67   7 2.35  17 2.39  37 2.41
  17  0.104  0.543  0.821-  48 1.61  20 2.39  16 2.39  36 2.40
  18  0.852  0.465  0.560-   2 2.36  20 2.38  40 2.38   5 2.38
  19  0.846  0.229  0.942-  57 1.69  21 2.36  41 2.36   1 2.38
  20  0.101  0.467  0.690-  38 2.38  18 2.38  17 2.39  15 2.39
  21  0.096  0.231  0.815-  50 1.69  19 2.36  39 2.36  14 2.39
  22  0.350  0.308  0.062-  33 2.36  24 2.38   3 2.38  39 2.38
  23  0.350  0.385  0.443-  32 2.35  25 2.35   4 2.36  38 2.36
  24  0.600  0.308  0.192-  25 2.36   1 2.38  22 2.38  31 2.38
  25  0.601  0.384  0.318-  30 2.34   2 2.35  23 2.35  24 2.36
  26  0.349  0.540  0.436-  43 1.64   6 2.36  38 2.37  27 2.37
  27  0.606  0.543  0.314-  52 1.68  26 2.37   5 2.38  30 2.40
  28  0.355  0.459  0.069-  33 2.34  36 2.34   9 2.37  30 2.38
  29  0.345  0.230  0.442-  45 1.69  10 2.37  31 2.37  32 2.38
  30  0.602  0.462  0.201-  25 2.34   7 2.37  28 2.38  27 2.40
  31  0.596  0.230  0.314-  54 1.69   8 2.37  29 2.37  24 2.38
  32  0.349  0.308  0.565-  23 2.35  34 2.37  14 2.37  29 2.38
  33  0.352  0.385  0.940-  28 2.34  35 2.36  22 2.36  15 2.36
  34  0.600  0.309  0.693-  35 2.36  32 2.37  12 2.37  41 2.39
  35  0.600  0.387  0.812-  13 2.35  33 2.36  34 2.36  40 2.38
  36  0.355  0.537  0.954-  47 1.67  28 2.34  37 2.39  17 2.40
  37  0.601  0.542  0.818-  56 1.63  40 2.39  36 2.39  16 2.41
  38  0.352  0.463  0.560-  23 2.36  26 2.37  40 2.38  20 2.38
  39  0.346  0.229  0.943-  49 1.69  21 2.36  41 2.36  22 2.38
  40  0.602  0.465  0.690-  35 2.38  38 2.38  18 2.38  37 2.39
  41  0.596  0.230  0.815-  58 1.69  39 2.36  19 2.36  34 2.39
  42  0.593  0.663  0.742-  75 1.59  77 1.60  56 1.66  74 1.68
  43  0.320  0.590  0.530-  26 1.64  11 1.70
  44  0.113  0.590  0.208-  59 1.01   6 1.68
  45  0.335  0.178  0.540-  68 1.00  29 1.69
  46  0.085  0.178  0.216-  61 1.00  10 1.69
  47  0.364  0.590  0.047-  62 1.02  36 1.67
  48  0.109  0.604  0.781-  63 1.01  17 1.61
  49  0.335  0.178  0.041-  71 1.00  39 1.69
  50  0.085  0.180  0.714-  65 1.01  21 1.69
  51  0.875  0.591  0.541-  66 0.99   5 1.64
  52  0.618  0.591  0.208-  67 1.01  27 1.68
  53  0.835  0.179  0.541-  60 1.00   8 1.69
  54  0.585  0.178  0.216-  69 1.00  31 1.69
  55  0.862  0.590  0.044-  70 1.02  16 1.67
  56  0.596  0.597  0.743-  37 1.63  42 1.66
  57  0.835  0.178  0.041-  64 1.00  19 1.69
  58  0.585  0.179  0.714-  72 1.01  41 1.69
  59  0.013  0.594  0.149-  44 1.01
  60  0.934  0.175  0.601-  53 1.00
  61  0.184  0.174  0.156-  46 1.00
  62  0.263  0.594  0.107-  47 1.02
  63  0.108  0.627  0.706-  48 1.01
  64  0.934  0.174  0.101-  57 1.00
  65  0.185  0.176  0.654-  50 1.01
  66  0.954  0.622  0.537-  51 0.99
  67  0.515  0.596  0.150-  52 1.01
  68  0.434  0.175  0.601-  45 1.00
  69  0.684  0.175  0.156-  54 1.00
  70  0.763  0.594  0.106-  55 1.02
  71  0.434  0.174  0.101-  49 1.00
  72  0.684  0.176  0.654-  58 1.01
  73  0.442  0.753  0.647-  79 0.94
  74  0.453  0.688  0.638-  42 1.68  11 1.73
  75  0.790  0.681  0.722-  42 1.59
  76  0.271  0.683  0.394-  11 1.63
  77  0.540  0.680  0.878-  42 1.60
  78  0.141  0.663  0.587-  11 1.73
  79  0.437  0.790  0.662-  73 0.94
  80  0.551  0.658  0.453-  11 1.74
 
  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)
     0.849587720  0.308095120  0.062289570
     0.850291220  0.385398910  0.444215110
     0.099524610  0.307751450  0.192302760
     0.099792030  0.383671210  0.317596080
     0.860712020  0.543160950  0.439627990
     0.102974450  0.537724340  0.304528010
     0.846756560  0.459292200  0.066784460
     0.845985600  0.230154420  0.442250380
     0.099280380  0.458699960  0.191859840
     0.095698050  0.229351550  0.313597930
     0.344750060  0.656255740  0.520283410
     0.850350490  0.308392230  0.565141950
     0.849392730  0.384874930  0.938934270
     0.099896520  0.309801860  0.694892970
     0.100837360  0.388513690  0.813238430
     0.852883220  0.537739580  0.950788950
     0.104433770  0.542543160  0.820840730
     0.851561220  0.464512410  0.560007840
     0.845977700  0.229393150  0.942472280
     0.101483580  0.466706440  0.690200040
     0.096157690  0.230642630  0.814930400
     0.349708810  0.308135220  0.062458450
     0.350414970  0.384649350  0.443345420
     0.599738940  0.308372940  0.192332760
     0.600821960  0.384406280  0.317844450
     0.348860820  0.539832860  0.435591150
     0.606487380  0.543323500  0.314224150
     0.354665570  0.459019910  0.069258930
     0.345496540  0.229744260  0.442139450
     0.602305090  0.462065550  0.200992140
     0.595803250  0.229927050  0.313894020
     0.349070390  0.307881970  0.564881600
     0.351702750  0.385028240  0.939595000
     0.599560650  0.308843640  0.693499720
     0.600455760  0.387023370  0.811860490
     0.354534660  0.537223970  0.953683540
     0.601155060  0.541735840  0.818439820
     0.351605290  0.463076200  0.560406710
     0.346207950  0.229425870  0.942658380
     0.601601410  0.465122510  0.690367100
     0.595993420  0.230139840  0.814614980
     0.593256470  0.662641680  0.741855620
     0.320286850  0.589534410  0.530381750
     0.113228460  0.589658370  0.208246620
     0.334855110  0.178107650  0.540202090
     0.084581240  0.177586760  0.215939020
     0.363695910  0.589687200  0.046736220
     0.109417670  0.603858280  0.781176960
     0.334920120  0.177935530  0.041046850
     0.085110690  0.180136350  0.713807030
     0.874586600  0.591083010  0.541095110
     0.618067490  0.591367570  0.208009350
     0.834583820  0.178669840  0.540703330
     0.585061980  0.178268810  0.215905950
     0.861989170  0.590329970  0.043558260
     0.595549610  0.597211900  0.742723750
     0.834902940  0.177905890  0.040866190
     0.584776420  0.179359860  0.714257280
     0.013176220  0.594466720  0.148566050
     0.933728000  0.175398080  0.600905300
     0.183553220  0.174041440  0.155811870
     0.263426030  0.594241710  0.107153150
     0.108347440  0.627445090  0.705736850
     0.933873640  0.174254670  0.100990050
     0.184602430  0.176251040  0.654042420
     0.954349670  0.621609670  0.536770910
     0.515450430  0.595876730  0.150289400
     0.433801170  0.174772420  0.600508380
     0.684049060  0.174618150  0.155811260
     0.763322450  0.594369250  0.105734870
     0.433931100  0.174419560  0.101165720
     0.684089160  0.175822670  0.654228860
     0.441604600  0.752982420  0.646822980
     0.453169810  0.688115640  0.638296140
     0.789832870  0.680887780  0.721799170
     0.270618580  0.682781860  0.394170600
     0.539688650  0.680231830  0.878046440
     0.140512140  0.662832990  0.587467340
     0.436810410  0.789633220  0.661903370
     0.550717410  0.658383980  0.452647160

  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) 
   0.84958772  0.30809512  0.06228957
   0.85029122  0.38539891  0.44421511
   0.09952461  0.30775145  0.19230276
   0.09979203  0.38367121  0.31759608
   0.86071202  0.54316095  0.43962799
   0.10297445  0.53772434  0.30452801
   0.84675656  0.45929220  0.06678446
   0.84598560  0.23015442  0.44225038
   0.09928038  0.45869996  0.19185984
   0.09569805  0.22935155  0.31359793
   0.34475006  0.65625574  0.52028341
   0.85035049  0.30839223  0.56514195
   0.84939273  0.38487493  0.93893427
   0.09989652  0.30980186  0.69489297
   0.10083736  0.38851369  0.81323843
   0.85288322  0.53773958  0.95078895
   0.10443377  0.54254316  0.82084073
   0.85156122  0.46451241  0.56000784
   0.84597770  0.22939315  0.94247228
   0.10148358  0.46670644  0.69020004
   0.09615769  0.23064263  0.81493040
   0.34970881  0.30813522  0.06245845
   0.35041497  0.38464935  0.44334542
   0.59973894  0.30837294  0.19233276
   0.60082196  0.38440628  0.31784445
   0.34886082  0.53983286  0.43559115
   0.60648738  0.54332350  0.31422415
   0.35466557  0.45901991  0.06925893
   0.34549654  0.22974426  0.44213945
   0.60230509  0.46206555  0.20099214
   0.59580325  0.22992705  0.31389402
   0.34907039  0.30788197  0.56488160
   0.35170275  0.38502824  0.93959500
   0.59956065  0.30884364  0.69349972
   0.60045576  0.38702337  0.81186049
   0.35453466  0.53722397  0.95368354
   0.60115506  0.54173584  0.81843982
   0.35160529  0.46307620  0.56040671
   0.34620795  0.22942587  0.94265838
   0.60160141  0.46512251  0.69036710
   0.59599342  0.23013984  0.81461498
   0.59325647  0.66264168  0.74185562
   0.32028685  0.58953441  0.53038175
   0.11322846  0.58965837  0.20824662
   0.33485511  0.17810765  0.54020209
   0.08458124  0.17758676  0.21593902
   0.36369591  0.58968720  0.04673622
   0.10941767  0.60385828  0.78117696
   0.33492012  0.17793553  0.04104685
   0.08511069  0.18013635  0.71380703
   0.87458660  0.59108301  0.54109511
   0.61806749  0.59136757  0.20800935
   0.83458382  0.17866984  0.54070333
   0.58506198  0.17826881  0.21590595
   0.86198917  0.59032997  0.04355826
   0.59554961  0.59721190  0.74272375
   0.83490294  0.17790589  0.04086619
   0.58477642  0.17935986  0.71425728
   0.01317622  0.59446672  0.14856605
   0.93372800  0.17539808  0.60090530
   0.18355322  0.17404144  0.15581187
   0.26342603  0.59424171  0.10715315
   0.10834744  0.62744509  0.70573685
   0.93387364  0.17425467  0.10099005
   0.18460243  0.17625104  0.65404242
   0.95434967  0.62160967  0.53677091
   0.51545043  0.59587673  0.15028940
   0.43380117  0.17477242  0.60050838
   0.68404906  0.17461815  0.15581126
   0.76332245  0.59436925  0.10573487
   0.43393110  0.17441956  0.10116572
   0.68408916  0.17582267  0.65422886
   0.44160460  0.75298242  0.64682298
   0.45316981  0.68811564  0.63829614
   0.78983287  0.68088778  0.72179917
   0.27061858  0.68278186  0.39417060
   0.53968865  0.68023183  0.87804644
   0.14051214  0.66283299  0.58746734
   0.43681041  0.78963322  0.66190337
   0.55071741  0.65838398  0.45264716
 
 position of ions in cartesian coordinates  (Angst):
   6.51047566  7.80287863  0.67504827
   6.51586665  9.76068987  4.81407464
   0.76266704  7.79417477  2.08403501
   0.76471631  9.71693380  3.44187129
   6.59572228 13.75620285  4.76436283
   0.78910351 13.61851418  3.30024922
   6.48878019 11.63212612  0.72376056
   6.48287225  5.82893687  4.79278235
   0.76079548 11.61712693  2.07923497
   0.73334373  5.80860323  3.39854230
   2.64185418 16.62046412  5.63844659
   6.51632084  7.81040330  6.12459025
   6.50898143  9.74741945 10.17547481
   0.76551702  7.84610387  7.53073579
   0.77272677  9.83957542  8.81327631
   6.53572940 13.61890015 10.30394706
   0.80028642 13.74055658  8.89566441
   6.52559878 11.76433420  6.06895056
   6.48281171  5.80965680 10.21381714
   0.77767882 11.81990064  7.47987729
   0.73686599  5.84130138  8.83161263
   2.67985358  7.80389421  0.67687846
   2.68526496  9.74170637  4.80464959
   4.59585947  7.80991475  2.08436013
   4.60415876  9.73555033  3.44456294
   2.67335535 13.67191498  4.72061455
   4.64757344 13.76031963  3.40532881
   2.71783773 11.62523004  0.75057703
   2.64757454  5.81854908  4.79158018
   4.61552414 11.70236453  2.17820408
   4.56569989  5.82317845  3.40175111
   2.67496131  7.79748035  6.12176877
   2.69513334  9.75130221 10.18263531
   4.59449322  7.82183580  7.51563678
   4.60135253  9.80183127  8.79834321
   2.71683455 13.60584171 10.33531648
   4.60671134 13.72011023  8.86964512
   2.69438650 11.72796046  6.07327322
   2.65302614  5.81048547 10.21583396
   4.61013176 11.77978571  7.48168776
   4.56715718  5.82856762  8.82819434
   4.54618366 16.78219572  8.03968224
   2.45439016 14.93066637  5.74788492
   0.86768101 14.93380581  2.25682277
   2.56602819  4.51078997  5.85431050
   0.64815450  4.49759780  2.34018730
   2.78703813 14.93453596  0.50649257
   0.83847855 15.29343557  8.46581782
   2.56652637  4.50643082  0.44483539
   0.65221173  4.56216923  7.73571237
   6.70204457 14.96988653  5.86398839
   4.73631298 14.97709335  2.25425141
   6.39549927  4.52502810  5.85974257
   4.48338846  4.51487154  2.33982892
   6.60550921 14.95081489  0.47205219
   4.56375622 15.12510802  8.04909039
   6.39794472  4.50568015  0.44287753
   4.48120018  4.54250369  7.74059185
   0.10097069 15.05558304  1.61004891
   7.15525104  4.44216685  6.51216697
   1.40658668  4.40780832  1.68857375
   2.01866001 15.04988440  1.16124655
   0.83027727 15.89079984  7.64825374
   7.15636709  4.41320862  1.09445543
   1.41462688  4.46376909  7.08802776
   7.31327696 15.74301082  5.81712591
   3.94994819 15.09129324  1.62872530
   3.32426175  4.42632126  6.50786545
   5.24193635  4.42241419  1.68856714
   5.84941627 15.05311450  1.14587628
   3.32525741  4.41738466  1.09635921
   5.24224364  4.45292010  7.09004826
   3.38406021 19.07018337  7.00978881
   3.47268557 17.42735432  6.91738123
   6.05256827 17.24430009  7.82232527
   2.07377724 17.29226994  4.27172928
   4.13568809 17.22768737  9.51561756
   1.07675858 16.78704087  6.36653631
   3.34732185 19.99840886  7.17321892
   4.22020258 16.67436435  4.90545496
 


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


 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   810231. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       9216. kBytes
   fftplans  :      75476. kBytes
   grid      :     187729. kBytes
   one-center:        245. kBytes
   wavefun   :     507565. kBytes
 
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 25   NGY = 83   NGZ = 35
  (NGX  = 80   NGY  =252   NGZ  =108)
  gives a total of  72625 points

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


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


 Maximum index for non-local projection operator         2365
 Maximum index for augmentation-charges         4214 (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) : 0.2098040E+04  (-0.1161214E+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  =     24247.16771648
  -Hartree energ DENC   =    -38420.72317099
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       334.35752783
  PAW double counting   =     12718.18122056   -12039.97574188
  entropy T*S    EENTRO =         0.00057221
  eigenvalues    EBANDS =      -538.85025750
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      2098.03974092 eV

  energy without entropy =     2098.03916871  energy(sigma->0) =     2098.03955018


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




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



 eigenvalue-minimisations  :  2152
 total energy-change (2. order) :-0.2240143E+04  (-0.2150660E+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  =     24247.16771648
  -Hartree energ DENC   =    -38420.72317099
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       334.35752783
  PAW double counting   =     12718.18122056   -12039.97574188
  entropy T*S    EENTRO =         0.02107225
  eigenvalues    EBANDS =     -2779.01388191
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -142.10338345 eV

  energy without entropy =     -142.12445570  energy(sigma->0) =     -142.11040753


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




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



 eigenvalue-minimisations  :  1832
 total energy-change (2. order) :-0.3240014E+03  (-0.3206065E+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  =     24247.16771648
  -Hartree energ DENC   =    -38420.72317099
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       334.35752783
  PAW double counting   =     12718.18122056   -12039.97574188
  entropy T*S    EENTRO =        -0.01460431
  eigenvalues    EBANDS =     -3102.97959403
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -466.10477213 eV

  energy without entropy =     -466.09016782  energy(sigma->0) =     -466.09990403


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




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



 eigenvalue-minimisations  :  1984
 total energy-change (2. order) :-0.1286450E+02  (-0.1281457E+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  =     24247.16771648
  -Hartree energ DENC   =    -38420.72317099
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       334.35752783
  PAW double counting   =     12718.18122056   -12039.97574188
  entropy T*S    EENTRO =        -0.01538195
  eigenvalues    EBANDS =     -3115.84331547
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -478.96927121 eV

  energy without entropy =     -478.95388926  energy(sigma->0) =     -478.96414389


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




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



 eigenvalue-minimisations  :  2136
 total energy-change (2. order) :-0.4476658E+00  (-0.4474342E+00)
 number of electron     325.9999941 magnetization 
 augmentation part       12.2097539 magnetization 

 Broyden mixing:
  rms(total) = 0.42716E+01    rms(broyden)= 0.42683E+01
  rms(prec ) = 0.44563E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     24247.16771648
  -Hartree energ DENC   =    -38420.72317099
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       334.35752783
  PAW double counting   =     12718.18122056   -12039.97574188
  entropy T*S    EENTRO =        -0.01540836
  eigenvalues    EBANDS =     -3116.29095486
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -479.41693701 eV

  energy without entropy =     -479.40152865  energy(sigma->0) =     -479.41180089


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




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



 eigenvalue-minimisations  :  2008
 total energy-change (2. order) : 0.3210044E+02  (-0.1433323E+02)
 number of electron     325.9999951 magnetization 
 augmentation part        9.4398544 magnetization 

 Broyden mixing:
  rms(total) = 0.27037E+01    rms(broyden)= 0.27017E+01
  rms(prec ) = 0.27627E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9086
  0.9086

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     24247.16771648
  -Hartree energ DENC   =    -38826.17484576
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       363.59548979
  PAW double counting   =     19897.62838159   -19228.66135854
  entropy T*S    EENTRO =         0.00748642
  eigenvalues    EBANDS =     -2698.76124253
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -447.31649833 eV

  energy without entropy =     -447.32398475  energy(sigma->0) =     -447.31899380


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




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



 eigenvalue-minimisations  :  1888
 total energy-change (2. order) :-0.1248778E+01  (-0.6527331E+01)
 number of electron     325.9999968 magnetization 
 augmentation part        9.1186796 magnetization 

 Broyden mixing:
  rms(total) = 0.13551E+01    rms(broyden)= 0.13533E+01
  rms(prec ) = 0.14222E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9997
  1.2028  0.7965

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     24247.16771648
  -Hartree energ DENC   =    -38879.51352671
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       367.58472475
  PAW double counting   =     26867.20492520   -26198.25951093
  entropy T*S    EENTRO =        -0.00943588
  eigenvalues    EBANDS =     -2650.62204355
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -448.56527644 eV

  energy without entropy =     -448.55584056  energy(sigma->0) =     -448.56213114


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




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



 eigenvalue-minimisations  :  2496
 total energy-change (2. order) : 0.1995295E+01  (-0.7713426E+00)
 number of electron     325.9999953 magnetization 
 augmentation part        9.0143145 magnetization 

 Broyden mixing:
  rms(total) = 0.99807E+00    rms(broyden)= 0.99555E+00
  rms(prec ) = 0.10780E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0211
  1.2831  1.2831  0.4971

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     24247.16771648
  -Hartree energ DENC   =    -38888.72374884
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       370.20386243
  PAW double counting   =     30837.47494020   -30168.16138944
  entropy T*S    EENTRO =         0.02158887
  eigenvalues    EBANDS =     -2642.43482496
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -446.56998104 eV

  energy without entropy =     -446.59156991  energy(sigma->0) =     -446.57717733


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




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



 eigenvalue-minimisations  :  2056
 total energy-change (2. order) :-0.1912839E+00  (-0.2007403E+01)
 number of electron     325.9999966 magnetization 
 augmentation part        9.4259461 magnetization 

 Broyden mixing:
  rms(total) = 0.55414E+00    rms(broyden)= 0.54988E+00
  rms(prec ) = 0.63866E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1489
  2.2462  0.9672  0.9672  0.4151

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     24247.16771648
  -Hartree energ DENC   =    -38904.91397193
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       371.47303520
  PAW double counting   =     32886.27735259   -32216.76573745
  entropy T*S    EENTRO =        -0.00868477
  eigenvalues    EBANDS =     -2627.87284923
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -446.76126490 eV

  energy without entropy =     -446.75258013  energy(sigma->0) =     -446.75836997


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




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



 eigenvalue-minimisations  :  2232
 total energy-change (2. order) : 0.8987258E+00  (-0.9371641E-01)
 number of electron     325.9999955 magnetization 
 augmentation part        9.1908703 magnetization 

 Broyden mixing:
  rms(total) = 0.32976E+00    rms(broyden)= 0.32677E+00
  rms(prec ) = 0.36474E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1230
  2.3003  1.0604  1.0604  0.8129  0.3813

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     24247.16771648
  -Hartree energ DENC   =    -38936.84259684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       374.62167399
  PAW double counting   =     35044.77941206   -34375.52463097
  entropy T*S    EENTRO =        -0.04133856
  eigenvalues    EBANDS =     -2597.90464941
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -445.86253905 eV

  energy without entropy =     -445.82120049  energy(sigma->0) =     -445.84875953


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




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



 eigenvalue-minimisations  :  1904
 total energy-change (2. order) :-0.1978675E-01  (-0.1772630E+00)
 number of electron     325.9999966 magnetization 
 augmentation part        9.3074989 magnetization 

 Broyden mixing:
  rms(total) = 0.31686E+00    rms(broyden)= 0.31435E+00
  rms(prec ) = 0.36894E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0717
  2.2808  1.3968  0.9518  0.9518  0.5059  0.3428

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     24247.16771648
  -Hartree energ DENC   =    -38941.18495039
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       375.00802984
  PAW double counting   =     35082.82823982   -34413.52489998
  entropy T*S    EENTRO =        -0.03321688
  eigenvalues    EBANDS =     -2594.02511890
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -445.88232580 eV

  energy without entropy =     -445.84910892  energy(sigma->0) =     -445.87125351


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




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



 eigenvalue-minimisations  :  1968
 total energy-change (2. order) : 0.3343384E-01  (-0.1338677E+00)
 number of electron     325.9999957 magnetization 
 augmentation part        9.1475867 magnetization 

 Broyden mixing:
  rms(total) = 0.25588E+00    rms(broyden)= 0.25328E+00
  rms(prec ) = 0.28584E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1542
  2.2338  2.2338  0.9223  0.9223  0.9399  0.5013  0.3258

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     24247.16771648
  -Hartree energ DENC   =    -38939.84296365
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       375.12589687
  PAW double counting   =     35017.15134961   -34347.81464161
  entropy T*S    EENTRO =        -0.05069473
  eigenvalues    EBANDS =     -2595.46742916
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -445.84889196 eV

  energy without entropy =     -445.79819723  energy(sigma->0) =     -445.83199371


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




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



 eigenvalue-minimisations  :  2160
 total energy-change (2. order) :-0.3582910E-01  (-0.1210080E+00)
 number of electron     325.9999965 magnetization 
 augmentation part        9.3170804 magnetization 

 Broyden mixing:
  rms(total) = 0.33088E+00    rms(broyden)= 0.32884E+00
  rms(prec ) = 0.38187E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1277
  2.4035  2.4035  0.9141  0.9141  0.8170  0.8170  0.4473  0.3051

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     24247.16771648
  -Hartree energ DENC   =    -38938.67287398
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       374.97130596
  PAW double counting   =     34733.89416884   -34064.43125047
  entropy T*S    EENTRO =        -0.03540433
  eigenvalues    EBANDS =     -2596.66025778
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -445.88472106 eV

  energy without entropy =     -445.84931673  energy(sigma->0) =     -445.87291962


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




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



 eigenvalue-minimisations  :  2032
 total energy-change (2. order) : 0.7250804E-01  (-0.4064021E-01)
 number of electron     325.9999960 magnetization 
 augmentation part        9.2239207 magnetization 

 Broyden mixing:
  rms(total) = 0.33185E-01    rms(broyden)= 0.26201E-01
  rms(prec ) = 0.31130E-01
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1442
  2.5310  2.5310  1.1168  0.8727  0.8727  0.8229  0.8229  0.4279  0.2998

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     24247.16771648
  -Hartree energ DENC   =    -38937.99815114
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       375.05927225
  PAW double counting   =     34682.94203928   -34013.47451530
  entropy T*S    EENTRO =        -0.07033165
  eigenvalues    EBANDS =     -2597.32011715
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -445.81221302 eV

  energy without entropy =     -445.74188137  energy(sigma->0) =     -445.78876914


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




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



 eigenvalue-minimisations  :  1976
 total energy-change (2. order) :-0.1917473E-01  (-0.5137646E-02)
 number of electron     325.9999958 magnetization 
 augmentation part        9.1946518 magnetization 

 Broyden mixing:
  rms(total) = 0.13771E+00    rms(broyden)= 0.13702E+00
  rms(prec ) = 0.15751E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1020
  2.5943  2.5943  1.2071  0.8859  0.8859  0.8004  0.8004  0.4738  0.4738  0.3039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     24247.16771648
  -Hartree energ DENC   =    -38937.74899645
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       375.10088096
  PAW double counting   =     34657.83999274   -33988.35604181
  entropy T*S    EENTRO =        -0.06516826
  eigenvalues    EBANDS =     -2597.65164563
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -445.83138775 eV

  energy without entropy =     -445.76621949  energy(sigma->0) =     -445.80966500


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




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



 eigenvalue-minimisations  :  1832
 total energy-change (2. order) : 0.1074705E-01  (-0.2399953E-02)
 number of electron     325.9999959 magnetization 
 augmentation part        9.2228521 magnetization 

 Broyden mixing:
  rms(total) = 0.36255E-01    rms(broyden)= 0.35849E-01
  rms(prec ) = 0.41148E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1017
  2.8393  2.4383  1.2893  0.9797  0.9797  0.9410  0.6944  0.6944  0.5309  0.4297
  0.3024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     24247.16771648
  -Hartree energ DENC   =    -38937.89851932
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       375.10732507
  PAW double counting   =     34633.31428186   -33963.82261788
  entropy T*S    EENTRO =        -0.07248952
  eigenvalues    EBANDS =     -2597.49821160
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -445.82064070 eV

  energy without entropy =     -445.74815118  energy(sigma->0) =     -445.79647752


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




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



 eigenvalue-minimisations  :  1920
 total energy-change (2. order) :-0.2328567E-02  (-0.3086446E-03)
 number of electron     325.9999960 magnetization 
 augmentation part        9.2275813 magnetization 

 Broyden mixing:
  rms(total) = 0.13377E-01    rms(broyden)= 0.13129E-01
  rms(prec ) = 0.16110E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1404
  2.8784  2.2955  2.2955  0.9276  0.9276  0.8254  0.8254  0.7188  0.7188  0.5256
  0.4440  0.3029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     24247.16771648
  -Hartree energ DENC   =    -38938.02568713
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       375.13360209
  PAW double counting   =     34624.73803035   -33955.24695485
  entropy T*S    EENTRO =        -0.07344719
  eigenvalues    EBANDS =     -2597.39810322
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -445.82296927 eV

  energy without entropy =     -445.74952208  energy(sigma->0) =     -445.79848687


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




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



 eigenvalue-minimisations  :  1920
 total energy-change (2. order) :-0.3090731E-02  (-0.1400176E-03)
 number of electron     325.9999960 magnetization 
 augmentation part        9.2335900 magnetization 

 Broyden mixing:
  rms(total) = 0.19662E-01    rms(broyden)= 0.19453E-01
  rms(prec ) = 0.23144E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1732
  3.1852  2.3437  2.3437  0.9213  0.9213  1.0502  0.9376  0.8263  0.8263  0.5744
  0.5744  0.4437  0.3028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     24247.16771648
  -Hartree energ DENC   =    -38938.22461741
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       375.16115198
  PAW double counting   =     34635.95753997   -33966.47713357
  entropy T*S    EENTRO =        -0.07447161
  eigenvalues    EBANDS =     -2597.21812005
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -445.82606000 eV

  energy without entropy =     -445.75158838  energy(sigma->0) =     -445.80123613


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




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



 eigenvalue-minimisations  :  1912
 total energy-change (2. order) :-0.1886361E-02  (-0.5100825E-04)
 number of electron     325.9999960 magnetization 
 augmentation part        9.2342007 magnetization 

 Broyden mixing:
  rms(total) = 0.16632E-01    rms(broyden)= 0.16629E-01
  rms(prec ) = 0.19605E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1936
  3.3065  2.3801  2.3801  1.2130  1.2130  0.9549  0.9549  0.8142  0.8142  0.7798
  0.6126  0.5402  0.4437  0.3028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     24247.16771648
  -Hartree energ DENC   =    -38937.66480807
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       375.14362161
  PAW double counting   =     34614.21684371   -33944.73202771
  entropy T*S    EENTRO =        -0.07445301
  eigenvalues    EBANDS =     -2597.76671358
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -445.82794636 eV

  energy without entropy =     -445.75349335  energy(sigma->0) =     -445.80312869


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




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



 eigenvalue-minimisations  :  2080
 total energy-change (2. order) :-0.1740252E-02  (-0.1165071E-03)
 number of electron     325.9999960 magnetization 
 augmentation part        9.2301468 magnetization 

 Broyden mixing:
  rms(total) = 0.83382E-02    rms(broyden)= 0.81384E-02
  rms(prec ) = 0.92451E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2445
  3.9745  2.3510  2.3510  1.5878  0.9774  0.9774  1.0608  1.0608  0.8221  0.8221
  0.7571  0.6346  0.5454  0.4431  0.3028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     24247.16771648
  -Hartree energ DENC   =    -38937.26065356
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       375.13712874
  PAW double counting   =     34613.91244205   -33944.42823528
  entropy T*S    EENTRO =        -0.07362007
  eigenvalues    EBANDS =     -2598.16633918
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -445.82968661 eV

  energy without entropy =     -445.75606654  energy(sigma->0) =     -445.80514659


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




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



 eigenvalue-minimisations  :  1816
 total energy-change (2. order) :-0.1005803E-02  (-0.2734821E-04)
 number of electron     325.9999960 magnetization 
 augmentation part        9.2308087 magnetization 

 Broyden mixing:
  rms(total) = 0.25546E-02    rms(broyden)= 0.25477E-02
  rms(prec ) = 0.29239E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3048
  4.0735  2.7708  2.2987  2.2987  1.1108  1.1108  1.0169  1.0169  0.8203  0.8203
  0.8187  0.8187  0.6087  0.5469  0.4432  0.3028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     24247.16771648
  -Hartree energ DENC   =    -38937.26353274
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       375.14618528
  PAW double counting   =     34618.35762072   -33948.87409982
  entropy T*S    EENTRO =        -0.07383375
  eigenvalues    EBANDS =     -2598.17262279
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -445.83069241 eV

  energy without entropy =     -445.75685866  energy(sigma->0) =     -445.80608116


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




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



 eigenvalue-minimisations  :  1832
 total energy-change (2. order) :-0.7564147E-03  (-0.1958619E-04)
 number of electron     325.9999960 magnetization 
 augmentation part        9.2281801 magnetization 

 Broyden mixing:
  rms(total) = 0.71390E-02    rms(broyden)= 0.71180E-02
  rms(prec ) = 0.82781E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3631
  5.3653  2.9849  2.2402  2.2402  0.9851  0.9851  1.0488  1.0488  0.9326  0.9326
  0.8453  0.8453  0.8113  0.3028  0.4431  0.6150  0.5461

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     24247.16771648
  -Hartree energ DENC   =    -38937.14751832
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       375.14710672
  PAW double counting   =     34627.72673192   -33958.24268365
  entropy T*S    EENTRO =        -0.07355156
  eigenvalues    EBANDS =     -2598.29112464
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -445.83144883 eV

  energy without entropy =     -445.75789727  energy(sigma->0) =     -445.80693164


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




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



 eigenvalue-minimisations  :  1848
 total energy-change (2. order) :-0.2993591E-03  (-0.2317742E-04)
 number of electron     325.9999960 magnetization 
 augmentation part        9.2323841 magnetization 

 Broyden mixing:
  rms(total) = 0.88259E-02    rms(broyden)= 0.87526E-02
  rms(prec ) = 0.10070E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3908
  6.0004  3.0277  2.2230  2.1745  1.1421  1.1421  1.0108  1.0108  1.0901  1.0901
  0.8160  0.8160  0.3028  0.7976  0.7976  0.4431  0.5505  0.5986

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     24247.16771648
  -Hartree energ DENC   =    -38937.08634303
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       375.14372839
  PAW double counting   =     34626.81686941   -33957.33288204
  entropy T*S    EENTRO =        -0.07399852
  eigenvalues    EBANDS =     -2598.34871309
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -445.83174819 eV

  energy without entropy =     -445.75774967  energy(sigma->0) =     -445.80708201


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




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



 eigenvalue-minimisations  :  1592
 total energy-change (2. order) :-0.1041909E-03  (-0.1020110E-04)
 number of electron     325.9999960 magnetization 
 augmentation part        9.2299819 magnetization 

 Broyden mixing:
  rms(total) = 0.89180E-03    rms(broyden)= 0.73179E-03
  rms(prec ) = 0.87895E-03
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4170
  6.3204  3.1595  2.2943  2.2943  1.3792  1.3792  1.0582  1.0582  0.9619  0.9619
  0.8233  0.8233  0.3028  0.9163  0.7991  0.7991  0.4431  0.5508  0.5989

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     24247.16771648
  -Hartree energ DENC   =    -38937.00543083
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       375.14250015
  PAW double counting   =     34624.87650969   -33955.39290439
  entropy T*S    EENTRO =        -0.07387293
  eigenvalues    EBANDS =     -2598.42824475
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -445.83185238 eV

  energy without entropy =     -445.75797944  energy(sigma->0) =     -445.80722807


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




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



 eigenvalue-minimisations  :  1312
 total energy-change (2. order) :-0.1118619E-03  (-0.2172752E-05)
 number of electron     325.9999960 magnetization 
 augmentation part        9.2302923 magnetization 

 Broyden mixing:
  rms(total) = 0.76116E-03    rms(broyden)= 0.75651E-03
  rms(prec ) = 0.83172E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4401
  6.8433  3.1822  2.3336  1.9736  1.9736  1.1350  1.1350  1.1759  1.1759  0.9973
  0.9973  0.8217  0.8217  0.3028  0.4431  0.7948  0.7948  0.5510  0.5981  0.7509

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     24247.16771648
  -Hartree energ DENC   =    -38936.94441375
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       375.13984769
  PAW double counting   =     34624.44953589   -33954.96472752
  entropy T*S    EENTRO =        -0.07385233
  eigenvalues    EBANDS =     -2598.48794492
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -445.83196424 eV

  energy without entropy =     -445.75811191  energy(sigma->0) =     -445.80734679


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




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



 eigenvalue-minimisations  :  1040
 total energy-change (2. order) :-0.5341920E-04  (-0.6156201E-06)
 number of electron     325.9999960 magnetization 
 augmentation part        9.2302233 magnetization 

 Broyden mixing:
  rms(total) = 0.72328E-03    rms(broyden)= 0.72202E-03
  rms(prec ) = 0.83978E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4646
  7.3527  3.0596  2.3624  2.3624  2.2442  1.1438  1.1438  1.1890  1.1890  0.9727
  0.9727  0.8247  0.8247  0.3028  0.8600  0.8600  0.4431  0.7496  0.7496  0.5510
  0.5979

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     24247.16771648
  -Hartree energ DENC   =    -38936.95428772
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       375.14154815
  PAW double counting   =     34625.09721632   -33955.61226736
  entropy T*S    EENTRO =        -0.07384287
  eigenvalues    EBANDS =     -2598.47997487
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -445.83201766 eV

  energy without entropy =     -445.75817479  energy(sigma->0) =     -445.80740337


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




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



 eigenvalue-minimisations  :  1064
 total energy-change (2. order) :-0.4078397E-04  (-0.6606037E-06)
 number of electron     325.9999960 magnetization 
 augmentation part        9.2304332 magnetization 

 Broyden mixing:
  rms(total) = 0.72925E-03    rms(broyden)= 0.72251E-03
  rms(prec ) = 0.82449E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4617
  7.5019  3.3099  2.7190  2.0722  2.0722  1.1018  1.1018  1.1960  1.1960  1.0193
  1.0193  0.9812  0.9812  0.8182  0.8182  0.3028  0.4431  0.8354  0.7597  0.7597
  0.5513  0.5963

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     24247.16771648
  -Hartree energ DENC   =    -38936.95317332
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       375.14224376
  PAW double counting   =     34624.66035400   -33955.17537537
  entropy T*S    EENTRO =        -0.07387643
  eigenvalues    EBANDS =     -2598.48182177
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -445.83205844 eV

  energy without entropy =     -445.75818201  energy(sigma->0) =     -445.80743297


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




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



 eigenvalue-minimisations  :   952
 total energy-change (2. order) :-0.1831736E-04  (-0.1918315E-06)
 number of electron     325.9999960 magnetization 
 augmentation part        9.2301390 magnetization 

 Broyden mixing:
  rms(total) = 0.41509E-03    rms(broyden)= 0.40979E-03
  rms(prec ) = 0.47922E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5090
  7.6878  3.6444  2.7557  2.2581  2.2581  1.6868  1.1777  1.1777  1.1580  1.1580
  0.9642  0.9642  0.3028  0.8218  0.8218  0.9071  0.9071  0.9292  0.4431  0.7678
  0.7678  0.5513  0.5962

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     24247.16771648
  -Hartree energ DENC   =    -38936.93676788
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       375.14198542
  PAW double counting   =     34624.59227063   -33955.10750034
  entropy T*S    EENTRO =        -0.07384287
  eigenvalues    EBANDS =     -2598.49781241
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -445.83207676 eV

  energy without entropy =     -445.75823389  energy(sigma->0) =     -445.80746247


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




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



 eigenvalue-minimisations  :  1016
 total energy-change (2. order) :-0.2049430E-04  (-0.3015475E-06)
 number of electron     325.9999960 magnetization 
 augmentation part        9.2301812 magnetization 

 Broyden mixing:
  rms(total) = 0.48600E-03    rms(broyden)= 0.48579E-03
  rms(prec ) = 0.54152E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4986
  7.7543  3.8746  3.0348  2.4410  1.9124  1.6903  1.1251  1.1251  1.2222  1.2222
  0.9929  0.9929  0.3028  0.9705  0.9705  0.8205  0.8205  0.4431  0.7920  0.7920
  0.5513  0.5964  0.7915  0.7274

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     24247.16771648
  -Hartree energ DENC   =    -38936.91402787
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       375.14129466
  PAW double counting   =     34623.93108263   -33954.44643224
  entropy T*S    EENTRO =        -0.07384643
  eigenvalues    EBANDS =     -2598.51975870
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -445.83209725 eV

  energy without entropy =     -445.75825083  energy(sigma->0) =     -445.80748178


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




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



 eigenvalue-minimisations  :   936
 total energy-change (2. order) :-0.3993340E-05  (-0.5942935E-07)
 number of electron     325.9999960 magnetization 
 augmentation part        9.2301812 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       144.55665507
  Ewald energy   TEWEN  =     24247.16771648
  -Hartree energ DENC   =    -38936.91475610
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       375.14160281
  PAW double counting   =     34624.04644221   -33954.56165256
  entropy T*S    EENTRO =        -0.07385998
  eigenvalues    EBANDS =     -2598.51946831
  atomic energy  EATOM  =     15653.32521914
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -445.83210125 eV

  energy without entropy =     -445.75824127  energy(sigma->0) =     -445.80748126


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




 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 -89.9006       2 -89.9031       3 -89.8954       4 -89.8881       5 -90.0077
       6 -90.0057       7 -89.7712       8 -90.2490       9 -89.7609      10 -90.2412
      11 -89.8646      12 -89.8690      13 -89.9088      14 -89.9020      15 -89.9943
      16 -90.2034      17 -90.1767      18 -89.8823      19 -90.2320      20 -89.9414
      21 -90.2477      22 -89.9013      23 -89.9039      24 -89.9014      25 -89.8723
      26 -89.9717      27 -90.1177      28 -89.7743      29 -90.2487      30 -89.8013
      31 -90.2461      32 -89.8666      33 -89.9184      34 -89.8817      35 -89.9518
      36 -90.1874      37 -90.3147      38 -89.8842      39 -90.2329      40 -89.9472
      41 -90.2444      42 -90.0684      43 -76.1661      44 -76.8004      45 -77.0199
      46 -77.0222      47 -76.7733      48 -76.2421      49 -77.0248      50 -77.0302
      51 -76.3195      52 -76.7981      53 -77.0168      54 -77.0240      55 -76.7923
      56 -76.5869      57 -77.0255      58 -77.0188      59 -39.9897      60 -40.3349
      61 -40.3614      62 -39.8706      63 -39.3771      64 -40.3580      65 -40.3341
      66 -39.9386      67 -39.9508      68 -40.3425      69 -40.3592      70 -39.8608
      71 -40.3604      72 -40.3278      73 -38.1037      74 -68.0435      75 -80.3386
      76 -79.4061      77 -80.3079      78 -80.0469      79 -77.9708      80 -79.1922
 
 
 
 E-fermi :  -0.9309     XC(G=0):  -5.5257     alpha+bet : -5.7814


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7704      2.00000
      2     -24.2688      2.00000
      3     -24.2494      2.00000
      4     -23.5454      2.00000
      5     -22.8170      2.00000
      6     -22.4163      2.00000
      7     -21.7618      2.00000
      8     -21.7186      2.00000
      9     -21.6342      2.00000
     10     -21.2336      2.00000
     11     -21.2324      2.00000
     12     -21.2304      2.00000
     13     -21.2245      2.00000
     14     -21.0465      2.00000
     15     -20.9980      2.00000
     16     -20.7948      2.00000
     17     -20.7345      2.00000
     18     -20.6147      2.00000
     19     -20.5451      2.00000
     20     -20.4391      2.00000
     21     -20.3050      2.00000
     22     -20.1293      2.00000
     23     -14.9767      2.00000
     24     -12.4088      2.00000
     25     -11.7171      2.00000
     26     -11.4066      2.00000
     27     -11.3367      2.00000
     28     -10.9832      2.00000
     29     -10.9187      2.00000
     30     -10.7833      2.00000
     31     -10.6088      2.00000
     32     -10.4574      2.00000
     33     -10.4494      2.00000
     34     -10.3418      2.00000
     35     -10.3281      2.00000
     36     -10.2285      2.00000
     37     -10.1508      2.00000
     38     -10.0977      2.00000
     39     -10.0888      2.00000
     40     -10.0344      2.00000
     41      -9.7192      2.00000
     42      -9.6880      2.00000
     43      -9.6668      2.00000
     44      -9.6081      2.00000
     45      -9.5304      2.00000
     46      -9.3622      2.00000
     47      -9.2434      2.00000
     48      -9.2112      2.00000
     49      -9.0766      2.00000
     50      -8.8776      2.00000
     51      -8.8615      2.00000
     52      -8.7186      2.00000
     53      -8.6791      2.00000
     54      -8.5194      2.00000
     55      -8.3400      2.00000
     56      -8.1295      2.00000
     57      -7.9074      2.00000
     58      -7.8721      2.00000
     59      -7.8036      2.00000
     60      -7.7611      2.00000
     61      -7.6911      2.00000
     62      -7.6265      2.00000
     63      -7.5156      2.00000
     64      -7.3364      2.00000
     65      -7.1660      2.00000
     66      -7.0581      2.00000
     67      -7.0084      2.00000
     68      -6.9574      2.00000
     69      -6.8992      2.00000
     70      -6.8943      2.00000
     71      -6.8084      2.00000
     72      -6.6893      2.00000
     73      -6.6339      2.00000
     74      -6.5433      2.00000
     75      -6.4375      2.00000
     76      -6.3160      2.00000
     77      -6.3048      2.00000
     78      -6.2832      2.00000
     79      -6.1796      2.00000
     80      -6.0699      2.00000
     81      -5.8828      2.00000
     82      -5.8574      2.00000
     83      -5.7701      2.00000
     84      -5.7465      2.00000
     85      -5.6318      2.00000
     86      -5.6157      2.00000
     87      -5.5659      2.00000
     88      -5.5363      2.00000
     89      -5.4869      2.00000
     90      -5.2281      2.00000
     91      -5.1898      2.00000
     92      -5.0944      2.00000
     93      -5.0846      2.00000
     94      -5.0484      2.00000
     95      -5.0436      2.00000
     96      -5.0346      2.00000
     97      -4.9520      2.00000
     98      -4.8546      2.00000
     99      -4.8070      2.00000
    100      -4.7791      2.00000
    101      -4.7709      2.00000
    102      -4.7328      2.00000
    103      -4.7013      2.00000
    104      -4.6770      2.00000
    105      -4.6556      2.00000
    106      -4.6101      2.00000
    107      -4.5962      2.00000
    108      -4.5147      2.00000
    109      -4.4820      2.00000
    110      -4.4756      2.00000
    111      -4.4127      2.00000
    112      -4.3168      2.00000
    113      -4.2912      2.00000
    114      -4.2246      2.00000
    115      -4.1826      2.00000
    116      -4.1732      2.00000
    117      -4.1452      2.00000
    118      -4.1346      2.00000
    119      -4.0584      2.00000
    120      -3.9879      2.00000
    121      -3.9504      2.00000
    122      -3.8649      2.00000
    123      -3.8103      2.00000
    124      -3.7794      2.00000
    125      -3.7053      2.00000
    126      -3.6989      2.00000
    127      -3.6258      2.00000
    128      -3.5982      2.00000
    129      -3.5369      2.00000
    130      -3.5221      2.00000
    131      -3.5117      2.00000
    132      -3.4634      2.00000
    133      -3.4461      2.00000
    134      -3.3490      2.00000
    135      -3.2282      2.00000
    136      -3.1947      2.00000
    137      -2.8793      2.00000
    138      -2.6706      2.00000
    139      -2.6520      2.00000
    140      -2.5900      2.00000
    141      -2.4746      2.00000
    142      -2.4031      2.00000
    143      -2.3813      2.00000
    144      -2.3433      2.00000
    145      -2.3412      2.00000
    146      -2.2905      2.00000
    147      -2.2749      2.00000
    148      -2.2632      2.00000
    149      -2.2300      2.00000
    150      -2.1763      2.00000
    151      -2.1720      2.00000
    152      -2.1219      2.00000
    153      -2.0760      2.00000
    154      -2.0113      2.00000
    155      -1.9978      2.00000
    156      -1.9018      2.00000
    157      -1.8474      2.00000
    158      -1.7730      2.00000
    159      -1.6412      2.00001
    160      -1.4927      2.00052
    161      -1.0943      1.98844
    162      -0.9708      1.33017
    163      -0.9440      1.11013
    164      -0.6382     -0.05849
    165       0.2606     -0.00000
    166       0.5822     -0.00000
    167       0.5911     -0.00000
    168       0.6529     -0.00000
    169       0.6570     -0.00000
    170       0.6647     -0.00000
    171       0.8326     -0.00000
    172       0.8749     -0.00000
    173       0.9200     -0.00000
    174       0.9349     -0.00000
    175       1.0481     -0.00000
    176       1.1306     -0.00000
    177       1.1896     -0.00000
    178       1.3171     -0.00000
    179       1.5543     -0.00000
    180       1.5708     -0.00000
    181       1.6630     -0.00000
    182       1.6778     -0.00000
    183       2.0088     -0.00000
    184       2.0271     -0.00000
    185       2.0881     -0.00000
    186       2.1675     -0.00000
    187       2.2041     -0.00000
    188       2.2591     -0.00000
    189       2.3460     -0.00000
    190       2.3827     -0.00000
    191       2.4222     -0.00000
    192       2.4358     -0.00000
    193       2.4783     -0.00000
    194       2.5118     -0.00000
    195       2.5737     -0.00000
    196       2.7359     -0.00000
    197       2.7567     -0.00000
    198       2.8150     -0.00000
    199       2.9512     -0.00000
    200       3.0260     -0.00000
    201       3.1181     -0.00000
    202       3.1256     -0.00000
    203       3.1480     -0.00000
    204       3.1844     -0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.7691      2.00000
      2     -24.2683      2.00000
      3     -24.2494      2.00000
      4     -23.5457      2.00000
      5     -22.8157      2.00000
      6     -22.4153      2.00000
      7     -21.6058      2.00000
      8     -21.6030      2.00000
      9     -21.5724      2.00000
     10     -21.5700      2.00000
     11     -21.4636      2.00000
     12     -21.4452      2.00000
     13     -20.9149      2.00000
     14     -20.9127      2.00000
     15     -20.8756      2.00000
     16     -20.8728      2.00000
     17     -20.6207      2.00000
     18     -20.6100      2.00000
     19     -20.5911      2.00000
     20     -20.5392      2.00000
     21     -20.3094      2.00000
     22     -20.1294      2.00000
     23     -14.9756      2.00000
     24     -11.8779      2.00000
     25     -11.8761      2.00000
     26     -11.2392      2.00000
     27     -11.2267      2.00000
     28     -10.9976      2.00000
     29     -10.9888      2.00000
     30     -10.8733      2.00000
     31     -10.8677      2.00000
     32     -10.7047      2.00000
     33     -10.6768      2.00000
     34     -10.5625      2.00000
     35     -10.5284      2.00000
     36     -10.3461      2.00000
     37     -10.3408      2.00000
     38     -10.3138      2.00000
     39     -10.2988      2.00000
     40      -9.7525      2.00000
     41      -9.7287      2.00000
     42      -9.6321      2.00000
     43      -9.6137      2.00000
     44      -9.5740      2.00000
     45      -9.4486      2.00000
     46      -9.4427      2.00000
     47      -9.4227      2.00000
     48      -9.3220      2.00000
     49      -9.2373      2.00000
     50      -8.7212      2.00000
     51      -8.6779      2.00000
     52      -8.5887      2.00000
     53      -8.5114      2.00000
     54      -8.4943      2.00000
     55      -8.4115      2.00000
     56      -8.2650      2.00000
     57      -8.0764      2.00000
     58      -7.7229      2.00000
     59      -7.6580      2.00000
     60      -7.5897      2.00000
     61      -7.5792      2.00000
     62      -7.4870      2.00000
     63      -7.4005      2.00000
     64      -7.2872      2.00000
     65      -7.0387      2.00000
     66      -6.9164      2.00000
     67      -6.8345      2.00000
     68      -6.7534      2.00000
     69      -6.7150      2.00000
     70      -6.6569      2.00000
     71      -6.5031      2.00000
     72      -6.4575      2.00000
     73      -6.3638      2.00000
     74      -6.2261      2.00000
     75      -6.1465      2.00000
     76      -6.0753      2.00000
     77      -6.0283      2.00000
     78      -5.9826      2.00000
     79      -5.9520      2.00000
     80      -5.8366      2.00000
     81      -5.8117      2.00000
     82      -5.6862      2.00000
     83      -5.6109      2.00000
     84      -5.5165      2.00000
     85      -5.5100      2.00000
     86      -5.4610      2.00000
     87      -5.4293      2.00000
     88      -5.4175      2.00000
     89      -5.3866      2.00000
     90      -5.3415      2.00000
     91      -5.2825      2.00000
     92      -5.2749      2.00000
     93      -5.2145      2.00000
     94      -5.1968      2.00000
     95      -5.0941      2.00000
     96      -5.0522      2.00000
     97      -5.0250      2.00000
     98      -4.9932      2.00000
     99      -4.9619      2.00000
    100      -4.9357      2.00000
    101      -4.8923      2.00000
    102      -4.8299      2.00000
    103      -4.7517      2.00000
    104      -4.7358      2.00000
    105      -4.6438      2.00000
    106      -4.6303      2.00000
    107      -4.5767      2.00000
    108      -4.5456      2.00000
    109      -4.5238      2.00000
    110      -4.4808      2.00000
    111      -4.4513      2.00000
    112      -4.3738      2.00000
    113      -4.3601      2.00000
    114      -4.3296      2.00000
    115      -4.2725      2.00000
    116      -4.2140      2.00000
    117      -4.2073      2.00000
    118      -4.1482      2.00000
    119      -4.1163      2.00000
    120      -4.0484      2.00000
    121      -4.0072      2.00000
    122      -3.9632      2.00000
    123      -3.9234      2.00000
    124      -3.8980      2.00000
    125      -3.8664      2.00000
    126      -3.8248      2.00000
    127      -3.7967      2.00000
    128      -3.7433      2.00000
    129      -3.6603      2.00000
    130      -3.6378      2.00000
    131      -3.4834      2.00000
    132      -3.3887      2.00000
    133      -3.3684      2.00000
    134      -3.3550      2.00000
    135      -3.2980      2.00000
    136      -3.2749      2.00000
    137      -3.2500      2.00000
    138      -3.1437      2.00000
    139      -3.1098      2.00000
    140      -3.0678      2.00000
    141      -3.0273      2.00000
    142      -2.9577      2.00000
    143      -2.9425      2.00000
    144      -2.8430      2.00000
    145      -2.6396      2.00000
    146      -2.5578      2.00000
    147      -2.3852      2.00000
    148      -2.3782      2.00000
    149      -2.2709      2.00000
    150      -2.2495      2.00000
    151      -2.2072      2.00000
    152      -2.1827      2.00000
    153      -2.1739      2.00000
    154      -2.1490      2.00000
    155      -2.0938      2.00000
    156      -2.0823      2.00000
    157      -1.9869      2.00000
    158      -1.9243      2.00000
    159      -1.8909      2.00000
    160      -1.8434      2.00000
    161      -1.8174      2.00000
    162      -1.7081      2.00000
    163      -1.6712      2.00000
    164      -0.9472      1.13712
    165       0.3400     -0.00000
    166       0.3565     -0.00000
    167       0.7936     -0.00000
    168       0.8037     -0.00000
    169       1.4769     -0.00000
    170       1.5240     -0.00000
    171       1.5712     -0.00000
    172       1.5809     -0.00000
    173       1.6044     -0.00000
    174       1.6191     -0.00000
    175       1.7293     -0.00000
    176       1.7474     -0.00000
    177       1.9063     -0.00000
    178       1.9392     -0.00000
    179       2.1556     -0.00000
    180       2.1731     -0.00000
    181       2.1895     -0.00000
    182       2.2219     -0.00000
    183       2.3085     -0.00000
    184       2.3193     -0.00000
    185       2.3265     -0.00000
    186       2.3566     -0.00000
    187       2.3682     -0.00000
    188       2.4137     -0.00000
    189       2.5325     -0.00000
    190       2.5649     -0.00000
    191       2.5939     -0.00000
    192       2.6330     -0.00000
    193       2.7458     -0.00000
    194       2.8079     -0.00000
    195       3.2564     -0.00000
    196       3.2725     -0.00000
    197       3.3528     -0.00000
    198       3.3972     -0.00000
    199       3.4342     -0.00000
    200       3.4445     -0.00000
    201       3.4827     -0.00000
    202       3.5019     -0.00000
    203       3.5752     -0.00000
    204       3.6153     -0.00000

 k-point     3 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.7699      2.00000
      2     -24.2685      2.00000
      3     -24.2489      2.00000
      4     -23.5451      2.00000
      5     -22.8163      2.00000
      6     -22.4157      2.00000
      7     -21.7447      2.00000
      8     -21.7365      2.00000
      9     -21.6339      2.00000
     10     -21.2327      2.00000
     11     -21.2325      2.00000
     12     -21.2307      2.00000
     13     -21.2246      2.00000
     14     -21.0465      2.00000
     15     -20.9979      2.00000
     16     -20.7717      2.00000
     17     -20.7558      2.00000
     18     -20.6187      2.00000
     19     -20.5416      2.00000
     20     -20.4362      2.00000
     21     -20.3061      2.00000
     22     -20.1298      2.00000
     23     -14.9766      2.00000
     24     -12.1572      2.00000
     25     -12.1312      2.00000
     26     -11.5096      2.00000
     27     -11.4584      2.00000
     28     -10.8649      2.00000
     29     -10.7729      2.00000
     30     -10.4152      2.00000
     31     -10.3874      2.00000
     32     -10.3800      2.00000
     33     -10.3629      2.00000
     34     -10.2902      2.00000
     35     -10.2258      2.00000
     36     -10.2043      2.00000
     37     -10.1864      2.00000
     38     -10.1397      2.00000
     39     -10.1303      2.00000
     40     -10.0899      2.00000
     41     -10.0455      2.00000
     42      -9.7469      2.00000
     43      -9.7118      2.00000
     44      -9.6775      2.00000
     45      -9.6168      2.00000
     46      -9.4098      2.00000
     47      -9.3546      2.00000
     48      -9.3423      2.00000
     49      -9.1200      2.00000
     50      -8.8487      2.00000
     51      -8.8188      2.00000
     52      -8.7961      2.00000
     53      -8.7233      2.00000
     54      -8.3445      2.00000
     55      -8.3136      2.00000
     56      -8.3113      2.00000
     57      -8.2246      2.00000
     58      -7.8371      2.00000
     59      -7.7933      2.00000
     60      -7.7251      2.00000
     61      -7.6500      2.00000
     62      -7.4682      2.00000
     63      -7.3064      2.00000
     64      -7.0262      2.00000
     65      -6.9898      2.00000
     66      -6.9218      2.00000
     67      -6.9015      2.00000
     68      -6.8962      2.00000
     69      -6.8836      2.00000
     70      -6.8511      2.00000
     71      -6.7875      2.00000
     72      -6.6956      2.00000
     73      -6.6483      2.00000
     74      -6.6136      2.00000
     75      -6.4789      2.00000
     76      -6.3480      2.00000
     77      -6.3003      2.00000
     78      -6.2388      2.00000
     79      -6.1906      2.00000
     80      -6.1623      2.00000
     81      -6.0407      2.00000
     82      -5.9483      2.00000
     83      -5.7829      2.00000
     84      -5.6229      2.00000
     85      -5.5756      2.00000
     86      -5.4972      2.00000
     87      -5.4801      2.00000
     88      -5.4637      2.00000
     89      -5.4584      2.00000
     90      -5.4469      2.00000
     91      -5.4311      2.00000
     92      -5.3673      2.00000
     93      -5.2774      2.00000
     94      -5.2446      2.00000
     95      -5.1546      2.00000
     96      -5.1086      2.00000
     97      -5.0892      2.00000
     98      -4.9483      2.00000
     99      -4.8475      2.00000
    100      -4.8412      2.00000
    101      -4.8099      2.00000
    102      -4.7357      2.00000
    103      -4.7058      2.00000
    104      -4.6763      2.00000
    105      -4.6218      2.00000
    106      -4.6121      2.00000
    107      -4.5692      2.00000
    108      -4.5554      2.00000
    109      -4.5244      2.00000
    110      -4.4397      2.00000
    111      -4.3992      2.00000
    112      -4.3257      2.00000
    113      -4.2994      2.00000
    114      -4.2780      2.00000
    115      -4.1743      2.00000
    116      -4.1502      2.00000
    117      -4.1096      2.00000
    118      -3.9785      2.00000
    119      -3.9235      2.00000
    120      -3.9016      2.00000
    121      -3.8739      2.00000
    122      -3.7258      2.00000
    123      -3.6854      2.00000
    124      -3.6719      2.00000
    125      -3.5924      2.00000
    126      -3.5395      2.00000
    127      -3.4972      2.00000
    128      -3.4858      2.00000
    129      -3.4809      2.00000
    130      -3.4601      2.00000
    131      -3.4186      2.00000
    132      -3.3732      2.00000
    133      -3.3553      2.00000
    134      -3.1909      2.00000
    135      -3.1646      2.00000
    136      -3.0128      2.00000
    137      -2.9896      2.00000
    138      -2.9012      2.00000
    139      -2.8711      2.00000
    140      -2.7944      2.00000
    141      -2.7379      2.00000
    142      -2.7315      2.00000
    143      -2.6625      2.00000
    144      -2.6314      2.00000
    145      -2.3029      2.00000
    146      -2.2726      2.00000
    147      -2.2600      2.00000
    148      -2.1965      2.00000
    149      -2.1748      2.00000
    150      -2.1623      2.00000
    151      -2.1024      2.00000
    152      -2.0600      2.00000
    153      -2.0289      2.00000
    154      -2.0165      2.00000
    155      -1.8633      2.00000
    156      -1.7340      2.00000
    157      -1.6800      2.00000
    158      -1.6298      2.00001
    159      -1.6049      2.00002
    160      -1.3061      2.02336
    161      -1.2927      2.02819
    162      -1.0108      1.62031
    163      -0.9460      1.12703
    164      -0.8767      0.55930
    165       0.3138     -0.00000
    166       0.3635     -0.00000
    167       0.9132     -0.00000
    168       0.9204     -0.00000
    169       0.9401     -0.00000
    170       0.9479     -0.00000
    171       0.9940     -0.00000
    172       1.0224     -0.00000
    173       1.0492     -0.00000
    174       1.0674     -0.00000
    175       1.0715     -0.00000
    176       1.0899     -0.00000
    177       1.1117     -0.00000
    178       1.1820     -0.00000
    179       1.4491     -0.00000
    180       1.4943     -0.00000
    181       1.6211     -0.00000
    182       1.6647     -0.00000
    183       1.7101     -0.00000
    184       1.7891     -0.00000
    185       1.8087     -0.00000
    186       1.8505     -0.00000
    187       1.8885     -0.00000
    188       1.9758     -0.00000
    189       2.0418     -0.00000
    190       2.0791     -0.00000
    191       2.2922     -0.00000
    192       2.4054     -0.00000
    193       2.4443     -0.00000
    194       2.4632     -0.00000
    195       2.5252     -0.00000
    196       2.5307     -0.00000
    197       2.5880     -0.00000
    198       2.6827     -0.00000
    199       2.8385     -0.00000
    200       2.9074     -0.00000
    201       3.0053     -0.00000
    202       3.0381     -0.00000
    203       3.1146     -0.00000
    204       3.1354     -0.00000

 k-point     4 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.7696      2.00000
      2     -24.2682      2.00000
      3     -24.2495      2.00000
      4     -23.5461      2.00000
      5     -22.8159      2.00000
      6     -22.4155      2.00000
      7     -21.5934      2.00000
      8     -21.5888      2.00000
      9     -21.5867      2.00000
     10     -21.5852      2.00000
     11     -21.4639      2.00000
     12     -21.4455      2.00000
     13     -20.9003      2.00000
     14     -20.8985      2.00000
     15     -20.8890      2.00000
     16     -20.8858      2.00000
     17     -20.6275      2.00000
     18     -20.6114      2.00000
     19     -20.5811      2.00000
     20     -20.5402      2.00000
     21     -20.3099      2.00000
     22     -20.1297      2.00000
     23     -14.9756      2.00000
     24     -11.6497      2.00000
     25     -11.6389      2.00000
     26     -11.6247      2.00000
     27     -11.6138      2.00000
     28     -11.0734      2.00000
     29     -11.0668      2.00000
     30     -11.0324      2.00000
     31     -11.0159      2.00000
     32     -10.5367      2.00000
     33     -10.5109      2.00000
     34     -10.4465      2.00000
     35     -10.4148      2.00000
     36     -10.0313      2.00000
     37      -9.9621      2.00000
     38      -9.9060      2.00000
     39      -9.8963      2.00000
     40      -9.8937      2.00000
     41      -9.8774      2.00000
     42      -9.8629      2.00000
     43      -9.8335      2.00000
     44      -9.5153      2.00000
     45      -9.4927      2.00000
     46      -9.4709      2.00000
     47      -9.4582      2.00000
     48      -9.4195      2.00000
     49      -9.3535      2.00000
     50      -9.2489      2.00000
     51      -9.1285      2.00000
     52      -8.4682      2.00000
     53      -8.2929      2.00000
     54      -8.2694      2.00000
     55      -8.2661      2.00000
     56      -8.2599      2.00000
     57      -8.2341      2.00000
     58      -8.1536      2.00000
     59      -7.9427      2.00000
     60      -7.4462      2.00000
     61      -7.2424      2.00000
     62      -7.0844      2.00000
     63      -7.0571      2.00000
     64      -6.9939      2.00000
     65      -6.9239      2.00000
     66      -6.8990      2.00000
     67      -6.8881      2.00000
     68      -6.8083      2.00000
     69      -6.7858      2.00000
     70      -6.7189      2.00000
     71      -6.5797      2.00000
     72      -6.5308      2.00000
     73      -6.4948      2.00000
     74      -6.4084      2.00000
     75      -6.3671      2.00000
     76      -6.1971      2.00000
     77      -6.1483      2.00000
     78      -6.0689      2.00000
     79      -6.0071      2.00000
     80      -5.8599      2.00000
     81      -5.7885      2.00000
     82      -5.6342      2.00000
     83      -5.6121      2.00000
     84      -5.5853      2.00000
     85      -5.5626      2.00000
     86      -5.4649      2.00000
     87      -5.4146      2.00000
     88      -5.3577      2.00000
     89      -5.2935      2.00000
     90      -5.2850      2.00000
     91      -5.2314      2.00000
     92      -5.2051      2.00000
     93      -5.1859      2.00000
     94      -5.1611      2.00000
     95      -5.1546      2.00000
     96      -5.1362      2.00000
     97      -5.1097      2.00000
     98      -5.0431      2.00000
     99      -4.9552      2.00000
    100      -4.9269      2.00000
    101      -4.8623      2.00000
    102      -4.8246      2.00000
    103      -4.6831      2.00000
    104      -4.6374      2.00000
    105      -4.5640      2.00000
    106      -4.4670      2.00000
    107      -4.3985      2.00000
    108      -4.3874      2.00000
    109      -4.3795      2.00000
    110      -4.3733      2.00000
    111      -4.3526      2.00000
    112      -4.3360      2.00000
    113      -4.2404      2.00000
    114      -4.2237      2.00000
    115      -4.1774      2.00000
    116      -4.1264      2.00000
    117      -4.1134      2.00000
    118      -4.0982      2.00000
    119      -4.0828      2.00000
    120      -4.0552      2.00000
    121      -4.0405      2.00000
    122      -4.0338      2.00000
    123      -3.9999      2.00000
    124      -3.9237      2.00000
    125      -3.9210      2.00000
    126      -3.8476      2.00000
    127      -3.8346      2.00000
    128      -3.8004      2.00000
    129      -3.7882      2.00000
    130      -3.7530      2.00000
    131      -3.6322      2.00000
    132      -3.5951      2.00000
    133      -3.5304      2.00000
    134      -3.4834      2.00000
    135      -3.4581      2.00000
    136      -3.2982      2.00000
    137      -3.2342      2.00000
    138      -3.1804      2.00000
    139      -3.1586      2.00000
    140      -2.9836      2.00000
    141      -2.9703      2.00000
    142      -2.9278      2.00000
    143      -2.9160      2.00000
    144      -2.8550      2.00000
    145      -2.5443      2.00000
    146      -2.5064      2.00000
    147      -2.4853      2.00000
    148      -2.4672      2.00000
    149      -2.4490      2.00000
    150      -2.4202      2.00000
    151      -2.3643      2.00000
    152      -2.3322      2.00000
    153      -2.1754      2.00000
    154      -2.1532      2.00000
    155      -1.9840      2.00000
    156      -1.9818      2.00000
    157      -1.9431      2.00000
    158      -1.8584      2.00000
    159      -1.8489      2.00000
    160      -1.7668      2.00000
    161      -1.7600      2.00000
    162      -1.6801      2.00000
    163      -1.6384      2.00001
    164      -0.9468      1.13387
    165       1.0821     -0.00000
    166       1.0913     -0.00000
    167       1.1001     -0.00000
    168       1.1110     -0.00000
    169       1.2007     -0.00000
    170       1.2160     -0.00000
    171       1.2217     -0.00000
    172       1.2311     -0.00000
    173       1.2770     -0.00000
    174       1.3179     -0.00000
    175       1.3408     -0.00000
    176       1.3641     -0.00000
    177       1.6879     -0.00000
    178       1.7098     -0.00000
    179       1.7388     -0.00000
    180       1.7689     -0.00000
    181       2.0808     -0.00000
    182       2.0906     -0.00000
    183       2.1338     -0.00000
    184       2.1440     -0.00000
    185       2.5987     -0.00000
    186       2.6067     -0.00000
    187       2.6329     -0.00000
    188       2.6769     -0.00000
    189       2.7024     -0.00000
    190       2.7250     -0.00000
    191       2.8460     -0.00000
    192       2.9373     -0.00000
    193       3.0758     -0.00000
    194       3.0967     -0.00000
    195       3.1158     -0.00000
    196       3.1266     -0.00000
    197       3.2631     -0.00000
    198       3.2750     -0.00000
    199       3.2979     -0.00000
    200       3.3499     -0.00000
    201       3.6705     -0.00000
    202       3.7147     -0.00000
    203       3.7479     -0.00000
    204       3.7801     -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
 19.200  26.792   0.002   0.001   0.000   0.003   0.002   0.000
 26.792  37.390   0.002   0.002   0.000   0.004   0.003   0.000
  0.002   0.002   4.297  -0.000  -0.000   8.012  -0.001  -0.000
  0.001   0.002  -0.000   4.297  -0.000  -0.001   8.012  -0.000
  0.000   0.000  -0.000  -0.000   4.297  -0.000  -0.000   8.012
  0.003   0.004   8.012  -0.001  -0.000  14.951  -0.001  -0.000
  0.002   0.003  -0.001   8.012  -0.000  -0.001  14.951  -0.000
  0.000   0.000  -0.000  -0.000   8.012  -0.000  -0.000  14.951
 total augmentation occupancy for first ion, spin component:           1
  5.534  -2.065  -0.006   0.023  -0.007   0.005  -0.006   0.003
 -2.065   0.884  -0.014  -0.030   0.004   0.001   0.006  -0.002
 -0.006  -0.014   2.990   0.006   0.003  -0.669   0.003  -0.001
  0.023  -0.030   0.006   2.896   0.006   0.003  -0.649  -0.002
 -0.007   0.004   0.003   0.006   2.861  -0.001  -0.002  -0.635
  0.005   0.001  -0.669   0.003  -0.001   0.158  -0.002   0.000
 -0.006   0.006   0.003  -0.649  -0.002  -0.002   0.153   0.000
  0.003  -0.002  -0.001  -0.002  -0.635   0.000   0.000   0.149


------------------------ 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   30462.64564-36185.94051 29970.39692    37.84532    87.87902   -26.48732
  Hartree 34857.67196-29805.87281 33885.10565    -1.59654    84.05201     3.25451
  E(xc)   -1328.24658 -1329.80946 -1327.57250     0.24319    -0.09105    -0.29721
  Local  -69578.93789 61725.82750-68076.72746   -34.98499  -174.67289    13.06658
  n-local   889.64152   906.98979   908.60755    -0.82718     0.27503     3.79871
  augment   -22.22380   -20.82222   -24.24645    -0.20183    -0.07778     1.10103
  Kinetic  4568.57778  4546.78308  4501.86977    -2.38481     3.79919     5.42579
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       -6.3147167    -18.2879761    -18.0098709     -1.9068417      1.1635341     -0.1379057
  in kB       -4.8102809    -13.9309973    -13.7191488     -1.4525504      0.8863305     -0.1050506
  external PRESSURE =     -10.8201423 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
 -----------------------------------------------------------------------------------------------
   -.363E+00 0.147E+03 0.311E+01   0.322E+00 -.147E+03 -.356E+01   0.436E-01 0.589E+00 0.445E+00   0.153E-05 -.161E-03 0.187E-04
   0.638E-01 0.898E+02 -.209E+01   -.118E+00 -.900E+02 0.178E+01   0.577E-01 0.180E+00 0.321E+00   -.802E-06 -.239E-04 -.265E-04
   -.212E+00 0.148E+03 -.155E+01   0.176E+00 -.148E+03 0.211E+01   0.396E-01 0.405E+00 -.557E+00   0.649E-06 -.149E-03 0.282E-05
   0.405E+00 0.939E+02 -.571E-01   -.448E+00 -.935E+02 -.233E-01   0.404E-01 -.337E+00 0.765E-01   0.144E-05 -.479E-04 0.221E-04
   0.113E+02 -.346E+02 0.691E+02   -.101E+02 0.354E+02 -.699E+02   -.120E+01 -.649E+00 0.801E+00   -.321E-04 0.280E-03 0.603E-04
   0.147E+02 -.350E+02 -.271E+02   -.146E+02 0.337E+02 0.288E+02   -.421E-01 0.126E+01 -.181E+01   -.525E-05 0.126E-03 0.145E-03
   0.119E+01 0.335E+02 0.138E+01   -.994E+00 -.326E+02 -.219E+01   -.195E+00 -.885E+00 0.816E+00   -.109E-04 -.385E-04 0.925E-04
   -.292E+01 0.214E+03 0.515E+02   0.292E+01 -.213E+03 -.529E+02   -.138E-03 -.106E+01 0.146E+01   0.306E-05 0.344E-04 -.163E-03
   0.191E+01 0.352E+02 0.191E+01   -.191E+01 -.342E+02 -.948E+00   0.109E-02 -.101E+01 -.947E+00   0.961E-06 0.366E-04 0.792E-04
   -.279E+01 0.216E+03 -.501E+02   0.280E+01 -.215E+03 0.515E+02   -.105E-01 -.128E+01 -.142E+01   0.105E-04 -.586E-04 -.746E-04
   0.161E+01 -.365E+03 0.217E+02   0.160E+01 0.367E+03 -.201E+02   -.265E+01 -.163E+01 -.212E+01   0.830E-04 0.859E-03 0.747E-03
   -.465E+00 0.147E+03 0.230E+01   0.424E+00 -.147E+03 -.269E+01   0.415E-01 0.139E+00 0.383E+00   0.121E-05 -.621E-04 -.299E-04
   -.643E+00 0.920E+02 0.988E+00   0.520E+00 -.916E+02 -.930E+00   0.120E+00 -.463E+00 -.509E-01   -.141E-06 -.942E-04 0.638E-05
   -.183E+00 0.144E+03 -.464E+01   0.155E+00 -.144E+03 0.480E+01   0.298E-01 0.531E+00 -.156E+00   0.101E-05 -.734E-04 0.132E-04
   0.244E+00 0.852E+02 0.157E+01   -.254E+00 -.856E+02 -.110E+01   0.610E-02 0.366E+00 -.477E+00   0.367E-06 -.773E-04 -.888E-05
   -.936E+00 -.329E+02 0.368E+02   0.965E+00 0.321E+02 -.375E+02   -.604E-01 0.867E+00 0.758E+00   -.552E-04 -.195E-03 -.635E-04
   0.621E+01 -.341E+01 -.346E+02   -.610E+01 0.559E+01 0.358E+02   -.102E+00 -.191E+01 -.118E+01   0.148E-04 -.218E-04 -.235E-03
   0.175E+01 0.344E+02 0.875E+00   -.162E+01 -.334E+02 -.145E+01   -.143E+00 -.932E+00 0.562E+00   -.935E-05 0.110E-03 -.650E-04
   -.287E+01 0.218E+03 0.508E+02   0.289E+01 -.216E+03 -.523E+02   -.140E-01 -.136E+01 0.149E+01   0.184E-05 -.788E-04 0.968E-04
   0.204E+01 0.300E+02 -.630E+01   -.209E+01 -.294E+02 0.651E+01   0.474E-01 -.631E+00 -.251E+00   -.820E-06 0.247E-04 -.118E-03
   -.288E+01 0.215E+03 -.525E+02   0.288E+01 -.214E+03 0.541E+02   0.153E-02 -.106E+01 -.162E+01   0.766E-05 0.415E-04 0.165E-03
   -.624E-01 0.147E+03 0.312E+01   0.662E-01 -.147E+03 -.358E+01   -.324E-02 0.558E+00 0.459E+00   -.164E-05 -.162E-03 0.195E-04
   0.423E-01 0.921E+02 -.137E+01   0.385E-01 -.922E+02 0.117E+01   -.842E-01 0.108E+00 0.194E+00   0.548E-06 -.258E-04 -.268E-04
   -.331E+00 0.147E+03 -.183E+01   0.308E+00 -.147E+03 0.231E+01   0.234E-01 0.470E+00 -.478E+00   -.175E-06 -.150E-03 0.143E-05
   -.485E+00 0.934E+02 0.109E+01   0.508E+00 -.928E+02 -.103E+01   -.194E-01 -.542E+00 -.491E-01   -.105E-05 -.405E-04 0.235E-04
   -.152E+02 0.840E+01 0.664E+02   0.148E+02 -.723E+01 -.670E+02   0.435E+00 -.922E+00 0.736E+00   0.611E-04 0.143E-03 -.757E-04
   -.920E+01 -.481E+02 -.353E+02   0.905E+01 0.469E+02 0.368E+02   0.178E+00 0.118E+01 -.161E+01   -.178E-05 0.136E-03 0.195E-03
   -.802E+00 0.364E+02 0.985E+00   0.705E+00 -.353E+02 -.199E+01   0.102E+00 -.108E+01 0.101E+01   0.755E-05 -.370E-04 0.919E-04
   -.277E+01 0.215E+03 0.514E+02   0.275E+01 -.214E+03 -.528E+02   0.205E-01 -.114E+01 0.144E+01   0.347E-05 0.190E-04 -.157E-03
   -.138E+01 0.290E+02 -.208E+01   0.148E+01 -.285E+02 0.274E+01   -.896E-01 -.501E+00 -.682E+00   0.424E-06 0.607E-04 0.834E-04
   -.272E+01 0.215E+03 -.503E+02   0.273E+01 -.214E+03 0.517E+02   -.644E-02 -.122E+01 -.143E+01   -.132E-05 -.959E-04 -.972E-04
   -.732E-01 0.148E+03 0.219E+01   0.610E-01 -.148E+03 -.259E+01   0.150E-01 0.169E+00 0.401E+00   -.189E-05 -.630E-04 -.308E-04
   0.471E+00 0.920E+02 0.102E+01   -.375E+00 -.916E+02 -.955E+00   -.985E-01 -.363E+00 -.537E-01   -.781E-06 -.923E-04 0.671E-05
   -.268E+00 0.146E+03 -.389E+01   0.253E+00 -.146E+03 0.417E+01   0.178E-01 0.378E+00 -.277E+00   -.494E-06 -.745E-04 0.122E-04
   -.132E+00 0.873E+02 0.179E+01   0.186E+00 -.876E+02 -.128E+01   -.564E-01 0.345E+00 -.502E+00   0.428E-06 -.728E-04 -.571E-05
   0.661E+01 -.266E+02 0.360E+02   -.693E+01 0.256E+02 -.366E+02   0.338E+00 0.101E+01 0.677E+00   0.190E-04 -.173E-03 -.726E-04
   -.772E+01 0.308E+01 -.514E+02   0.771E+01 -.253E+01 0.531E+02   0.155E-01 -.528E+00 -.162E+01   -.118E-04 -.975E-04 -.864E-04
   -.152E+01 0.407E+02 -.144E+01   0.145E+01 -.398E+02 0.764E+00   0.762E-01 -.831E+00 0.679E+00   0.108E-04 0.867E-04 -.614E-04
   -.285E+01 0.218E+03 0.508E+02   0.286E+01 -.216E+03 -.523E+02   -.484E-02 -.136E+01 0.148E+01   0.563E-05 -.868E-04 0.960E-04
   -.210E+01 0.327E+02 -.348E+01   0.207E+01 -.322E+02 0.365E+01   0.369E-01 -.502E+00 -.162E+00   0.146E-05 0.282E-04 -.117E-03
   -.289E+01 0.216E+03 -.524E+02   0.289E+01 -.215E+03 0.539E+02   -.891E-03 -.110E+01 -.153E+01   0.510E-06 0.342E-04 0.164E-03
   0.535E+01 -.374E+03 -.309E+02   -.861E+01 0.377E+03 0.283E+02   0.316E+01 -.233E+01 0.260E+01   -.391E-03 0.108E-02 -.820E-03
   0.126E+02 -.152E+03 -.536E+01   -.203E+02 0.150E+03 0.276E+02   0.817E+01 0.237E+01 -.226E+02   0.159E-03 0.952E-03 0.997E-04
   0.357E+01 -.443E+03 0.749E+00   0.185E+02 0.464E+03 0.589E+01   -.221E+02 -.210E+02 -.662E+01   -.129E-04 -.441E-04 0.278E-03
   0.258E+02 0.632E+03 0.501E+02   -.494E+02 -.654E+03 -.566E+02   0.236E+02 0.213E+02 0.656E+01   0.503E-04 0.345E-03 -.233E-03
   0.262E+02 0.632E+03 -.496E+02   -.501E+02 -.653E+03 0.562E+02   0.239E+02 0.210E+02 -.657E+01   0.550E-04 -.253E-03 -.185E-03
   -.666E+01 -.433E+03 0.874E+01   0.281E+02 0.455E+03 -.151E+02   -.214E+02 -.221E+02 0.635E+01   -.121E-03 0.167E-04 0.237E-03
   0.152E+02 -.398E+03 -.138E+03   -.142E+02 0.413E+03 0.158E+03   -.109E+01 -.145E+02 -.206E+02   0.127E-03 0.670E-03 -.624E-03
   0.264E+02 0.631E+03 0.507E+02   -.503E+02 -.652E+03 -.571E+02   0.239E+02 0.209E+02 0.637E+01   0.410E-04 -.266E-03 0.218E-03
   0.261E+02 0.623E+03 -.503E+02   -.498E+02 -.644E+03 0.560E+02   0.238E+02 0.202E+02 -.570E+01   0.635E-04 0.399E-03 0.188E-03
   0.370E+02 -.288E+03 0.266E+02   -.587E+02 0.284E+03 -.178E+01   0.218E+02 0.345E+01 -.248E+02   -.588E-04 0.626E-03 -.515E-04
   -.484E+02 -.442E+03 -.437E+01   0.710E+02 0.462E+03 0.856E+01   -.226E+02 -.199E+02 -.409E+01   -.108E-03 -.432E-04 0.336E-03
   0.260E+02 0.631E+03 0.499E+02   -.496E+02 -.652E+03 -.563E+02   0.237E+02 0.211E+02 0.642E+01   0.357E-04 0.375E-03 -.229E-03
   0.261E+02 0.630E+03 -.494E+02   -.499E+02 -.651E+03 0.559E+02   0.238E+02 0.209E+02 -.647E+01   0.962E-05 -.295E-03 -.185E-03
   -.391E+02 -.456E+03 0.840E+01   0.600E+02 0.478E+03 -.151E+02   -.209E+02 -.225E+02 0.672E+01   -.206E-03 -.112E-03 0.242E-03
   -.139E+02 -.218E+03 -.258E+02   0.133E+02 0.216E+03 0.850E+01   0.645E+00 0.151E+01 0.173E+02   -.195E-03 0.966E-03 -.545E-03
   0.262E+02 0.631E+03 0.509E+02   -.501E+02 -.652E+03 -.573E+02   0.239E+02 0.209E+02 0.638E+01   0.175E-04 -.229E-03 0.212E-03
   0.262E+02 0.626E+03 -.507E+02   -.499E+02 -.647E+03 0.565E+02   0.238E+02 0.206E+02 -.589E+01   0.292E-04 0.375E-03 0.190E-03
   0.403E+02 -.884E+02 0.311E+02   -.454E+02 0.895E+02 -.355E+02   0.510E+01 -.108E+01 0.443E+01   0.580E-04 -.903E-05 0.109E-03
   -.413E+02 0.111E+03 -.312E+02   0.466E+02 -.111E+03 0.359E+02   -.529E+01 0.814E+00 -.468E+01   0.315E-04 0.623E-04 0.723E-05
   -.418E+02 0.111E+03 0.313E+02   0.471E+02 -.112E+03 -.360E+02   -.531E+01 0.869E+00 0.471E+01   0.520E-04 -.554E-04 -.468E-04
   0.393E+02 -.856E+02 -.279E+02   -.442E+02 0.867E+02 0.322E+02   0.491E+01 -.102E+01 -.430E+01   -.199E-03 0.262E-04 0.220E-03
   0.994E+01 -.104E+03 0.126E+02   -.991E+01 0.108E+03 -.176E+02   0.873E-01 -.422E+01 0.535E+01   0.551E-04 0.317E-03 -.321E-03
   -.416E+02 0.111E+03 -.309E+02   0.469E+02 -.112E+03 0.356E+02   -.530E+01 0.886E+00 -.470E+01   0.179E-04 -.499E-04 0.257E-04
   -.412E+02 0.110E+03 0.300E+02   0.465E+02 -.111E+03 -.347E+02   -.528E+01 0.919E+00 0.463E+01   0.401E-04 0.599E-04 -.199E-04
   -.243E+02 -.123E+03 0.229E+02   0.290E+02 0.130E+03 -.232E+02   -.475E+01 -.627E+01 0.158E+00   0.133E-04 0.106E-03 0.454E-04
   0.381E+02 -.854E+02 0.299E+02   -.434E+02 0.864E+02 -.341E+02   0.522E+01 -.103E+01 0.428E+01   0.302E-04 0.943E-05 0.932E-04
   -.414E+02 0.111E+03 -.313E+02   0.467E+02 -.112E+03 0.360E+02   -.529E+01 0.829E+00 -.470E+01   0.247E-04 0.566E-04 0.205E-05
   -.417E+02 0.111E+03 0.311E+02   0.470E+02 -.112E+03 -.358E+02   -.530E+01 0.886E+00 0.470E+01   0.193E-04 -.544E-04 -.250E-04
   0.319E+02 -.848E+02 -.314E+02   -.366E+02 0.858E+02 0.357E+02   0.476E+01 -.920E+00 -.435E+01   -.202E-03 0.838E-05 0.211E-03
   -.417E+02 0.111E+03 -.310E+02   0.470E+02 -.112E+03 0.357E+02   -.531E+01 0.861E+00 -.470E+01   0.257E-04 -.552E-04 0.337E-04
   -.413E+02 0.110E+03 0.304E+02   0.465E+02 -.111E+03 -.350E+02   -.527E+01 0.858E+00 0.466E+01   0.285E-04 0.602E-04 -.158E-04
   -.330E+00 -.497E+02 0.134E+02   0.689E+00 0.404E+02 -.151E+02   -.309E+00 0.804E+01 0.146E+01   -.168E-05 -.232E-03 -.983E-05
   0.144E+02 -.597E+03 -.453E+02   -.183E+02 0.611E+03 0.436E+02   0.355E+01 -.149E+02 0.188E+01   -.662E-04 0.294E-03 -.381E-04
   -.206E+03 -.825E+03 -.603E+02   0.251E+03 0.841E+03 0.535E+02   -.449E+02 -.153E+02 0.671E+01   -.730E-04 0.776E-03 -.968E-03
   0.122E+03 -.868E+03 0.340E+03   -.136E+03 0.888E+03 -.377E+03   0.139E+02 -.201E+02 0.373E+02   0.202E-03 0.220E-03 0.107E-02
   0.511E+02 -.807E+03 -.327E+03   -.638E+02 0.821E+03 0.370E+03   0.128E+02 -.149E+02 -.434E+02   -.399E-03 0.485E-03 -.122E-02
   0.188E+03 -.773E+03 -.337E+02   -.213E+03 0.785E+03 0.421E+02   0.249E+02 -.122E+02 -.813E+01   0.315E-03 0.984E-03 0.392E-03
   0.156E+02 -.832E+03 -.323E+02   -.178E+02 0.883E+03 0.411E+02   0.208E+01 -.489E+02 -.856E+01   -.577E-04 -.731E-03 -.760E-04
   -.235E+03 -.684E+03 0.236E+03   0.264E+03 0.689E+03 -.250E+03   -.291E+02 -.567E+01 0.142E+02   -.268E-03 0.682E-03 0.156E-02
 -----------------------------------------------------------------------------------------------
   -.886E+02 0.744E+02 0.425E+02   0.284E-12 0.341E-12 0.114E-12   0.887E+02 -.744E+02 -.424E+02   -.756E-03 0.729E-02 0.794E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      6.51048      7.80288      0.67505         0.001644      0.002290      0.001775
      6.51587      9.76069      4.81407         0.002501     -0.003606      0.006632
      0.76267      7.79417      2.08404         0.003081     -0.000933      0.004211
      0.76472      9.71693      3.44187        -0.003092      0.004796     -0.004880
      6.59572     13.75620      4.76436         0.017087      0.099593      0.077576
      0.78910     13.61851      3.30025        -0.011586      0.025818     -0.028670
      6.48878     11.63213      0.72376        -0.001795      0.000819     -0.000021
      6.48287      5.82894      4.79278         0.001661     -0.000630      0.001669
      0.76080     11.61713      2.07923         0.001117      0.005744      0.010958
      0.73334      5.80860      3.39854         0.000783     -0.001468     -0.002697
      2.64185     16.62046      5.63845         0.559068      0.567990     -0.561319
      6.51632      7.81040      6.12459        -0.000420     -0.002004     -0.003081
      6.50898      9.74742     10.17547        -0.003029      0.004475      0.006814
      0.76552      7.84610      7.53074         0.000779      0.002165     -0.001596
      0.77273      9.83958      8.81328        -0.004522     -0.006176     -0.002228
      6.53573     13.61890     10.30395        -0.032281     -0.005515      0.030961
      0.80029     13.74056      8.89566         0.005944      0.274423     -0.053009
      6.52560     11.76433      6.06895        -0.009861      0.006314     -0.009718
      6.48281      5.80966     10.21382         0.002451      0.002565      0.003765
      0.77768     11.81990      7.47988        -0.001008     -0.055196     -0.037000
      0.73687      5.84130      8.83161         0.003138      0.001945     -0.001511
      2.67985      7.80389      0.67688        -0.000061     -0.000574      0.001150
      2.68526      9.74171      4.80465        -0.004023      0.001247     -0.003898
      4.59586      7.80991      2.08436        -0.000372      0.001307      0.004071
      4.60416      9.73555      3.44456         0.003614     -0.000830      0.004772
      2.67336     13.67191      4.72061         0.019211      0.243591      0.088450
      4.64757     13.76032      3.40533         0.025830     -0.027357     -0.098050
      2.71784     11.62523      0.75058         0.003850      0.007206      0.005698
      2.64757      5.81855      4.79158         0.001270     -0.000408      0.002142
      4.61552     11.70236      2.17820         0.008689     -0.036762     -0.017846
      4.56570      5.82318      3.40175         0.002174      0.001828     -0.002173
      2.67496      7.79748      6.12177         0.002201      0.003274     -0.002785
      2.69513      9.75130     10.18264        -0.003294      0.003480      0.009953
      4.59449      7.82184      7.51564         0.001956     -0.000127      0.002111
      4.60135      9.80183      8.79834        -0.003358      0.002630      0.002551
      2.71683     13.60584     10.33532         0.022939      0.008508      0.025584
      4.60671     13.72011      8.86965         0.009278      0.020618     -0.008048
      2.69439     11.72796      6.07327         0.013155      0.020344      0.005878
      2.65303      5.81049     10.21583         0.003469     -0.000919      0.001872
      4.61013     11.77979      7.48169         0.005975      0.005579      0.010302
      4.56716      5.82857      8.82819         0.004326     -0.001599     -0.003294
      4.54618     16.78220      8.03968        -0.097616      0.011659      0.032676
      2.45439     14.93067      5.74788         0.386899      0.175961     -0.366555
      0.86768     14.93381      2.25682         0.005589     -0.046589      0.020101
      2.56603      4.51079      5.85431         0.001334     -0.003175     -0.000426
      0.64815      4.49760      2.34019         0.000131     -0.005053     -0.001682
      2.78704     14.93454      0.50649        -0.011831     -0.028009     -0.018193
      0.83848     15.29344      8.46582        -0.023939      0.257687     -0.272964
      2.56653      4.50643      0.44484        -0.000321     -0.003882      0.000084
      0.65221      4.56217      7.73571        -0.002779     -0.000186     -0.002476
      6.70204     14.96989      5.86399         0.018672     -0.096537     -0.039590
      4.73631     14.97709      2.25425        -0.047549     -0.009998      0.102478
      6.39550      4.52503      5.85974         0.001335     -0.004128     -0.001611
      4.48339      4.51487      2.33983         0.001318     -0.003751     -0.000851
      6.60551     14.95081      0.47205         0.003829     -0.023608     -0.031059
      4.56376     15.12511      8.04909         0.029807     -0.129555      0.042210
      6.39794      4.50568      0.44288         0.000466     -0.001706      0.000677
      4.48120      4.54250      7.74059        -0.000455     -0.003809     -0.001786
      0.10097     15.05558      1.61005         0.002953     -0.001334      0.016114
      7.15525      4.44217      6.51217         0.002021      0.001504      0.000259
      1.40659      4.40781      1.68857         0.002850     -0.001110     -0.000589
      2.01866     15.04988      1.16125         0.007063     -0.000461     -0.005417
      0.83028     15.89080      7.64825         0.115190     -0.420263      0.324063
      7.15637      4.41321      1.09446         0.002673     -0.002021     -0.000630
      1.41463      4.46377      7.08803         0.003185     -0.000682      0.000085
      7.31328     15.74301      5.81713        -0.061049     -0.022417     -0.093530
      3.94995     15.09129      1.62873         0.011096     -0.008265      0.034108
      3.32426      4.42632      6.50787         0.002811      0.000455     -0.001633
      5.24194      4.42241      1.68857         0.001878     -0.000446     -0.001778
      5.84942     15.05311      1.14588        -0.007884      0.009240      0.004957
      3.32526      4.41738      1.09636         0.001025      0.000242      0.001428
      5.24224      4.45292      7.09005         0.002819     -0.003096     -0.000751
      3.38406     19.07018      7.00979         0.049971     -1.298769     -0.215949
      3.47269     17.42735      6.91738        -0.326338     -0.137017      0.170181
      6.05257     17.24430      7.82233         0.096996      0.043078     -0.046829
      2.07378     17.29227      4.27173        -0.354257     -0.203750      0.203166
      4.13569     17.22769      9.51562         0.001806      0.006843      0.159033
      1.07676     16.78704      6.36654        -0.240115      0.030052      0.201451
      3.34732     19.99841      7.17322        -0.073581      1.557265      0.248516
      4.22020     16.67436      4.90545        -0.154497     -0.808817      0.075639
 -----------------------------------------------------------------------------------
    total drift:                                0.053917      0.009472      0.079201


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -445.8321012476 eV

  energy  without entropy=     -445.7582412705  energy(sigma->0) =     -445.80748126
 


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




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



volume of typ            1:    11.4 %

volume of typ            2:     1.2 %

volume of typ            3:     0.1 %

volume of typ            4:     0.1 %

volume of typ            5:     0.4 %
 
total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.724   0.925   0.057   1.706
    2        0.723   0.930   0.062   1.715
    3        0.725   0.925   0.057   1.707
    4        0.723   0.934   0.062   1.719
    5        0.704   0.918   0.170   1.792
    6        0.712   0.924   0.152   1.788
    7        0.727   0.938   0.059   1.723
    8        0.707   0.914   0.148   1.769
    9        0.727   0.939   0.060   1.726
   10        0.707   0.916   0.149   1.771
   11        0.597   0.891   0.454   1.942
   12        0.725   0.927   0.057   1.709
   13        0.723   0.931   0.062   1.716
   14        0.726   0.921   0.056   1.703
   15        0.723   0.916   0.059   1.699
   16        0.719   0.903   0.153   1.774
   17        0.708   0.904   0.185   1.797
   18        0.727   0.918   0.056   1.701
   19        0.706   0.917   0.149   1.773
   20        0.726   0.914   0.054   1.694
   21        0.706   0.914   0.149   1.770
   22        0.724   0.925   0.057   1.706
   23        0.723   0.932   0.062   1.716
   24        0.725   0.924   0.057   1.705
   25        0.723   0.934   0.063   1.720
   26        0.707   0.922   0.173   1.802
   27        0.712   0.901   0.151   1.764
   28        0.727   0.938   0.059   1.723
   29        0.707   0.915   0.148   1.769
   30        0.729   0.924   0.057   1.710
   31        0.707   0.914   0.148   1.769
   32        0.725   0.928   0.057   1.710
   33        0.723   0.930   0.062   1.714
   34        0.725   0.925   0.057   1.707
   35        0.723   0.924   0.061   1.708
   36        0.718   0.905   0.154   1.777
   37        0.707   0.900   0.174   1.781
   38        0.727   0.923   0.056   1.706
   39        0.706   0.917   0.149   1.773
   40        0.725   0.917   0.055   1.697
   41        0.706   0.915   0.149   1.770
   42        0.631   0.960   0.490   2.080
   43        1.246   2.941   0.006   4.193
   44        1.247   2.937   0.009   4.193
   45        1.247   2.932   0.009   4.188
   46        1.247   2.932   0.009   4.188
   47        1.248   2.936   0.009   4.193
   48        1.238   2.953   0.007   4.198
   49        1.247   2.932   0.009   4.188
   50        1.246   2.933   0.009   4.189
   51        1.243   2.946   0.009   4.198
   52        1.246   2.940   0.009   4.195
   53        1.247   2.932   0.009   4.188
   54        1.247   2.932   0.009   4.188
   55        1.248   2.935   0.009   4.192
   56        1.238   2.968   0.005   4.211
   57        1.247   2.932   0.009   4.188
   58        1.247   2.933   0.009   4.188
   59        0.136   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        0.134   0.006   0.000   0.141
   63        0.130   0.006   0.000   0.136
   64        0.139   0.006   0.000   0.145
   65        0.139   0.006   0.000   0.145
   66        0.142   0.006   0.000   0.148
   67        0.136   0.006   0.000   0.142
   68        0.139   0.006   0.000   0.145
   69        0.139   0.006   0.000   0.145
   70        0.134   0.006   0.000   0.140
   71        0.139   0.006   0.000   0.145
   72        0.139   0.006   0.000   0.145
   73        0.142   0.008   0.001   0.151
   74        1.014   2.071   0.007   3.091
   75        1.474   3.751   0.006   5.231
   76        1.474   3.749   0.005   5.228
   77        1.474   3.749   0.006   5.229
   78        1.471   3.749   0.004   5.223
   79        1.471   3.760   0.008   5.238
   80        1.479   3.709   0.004   5.192
--------------------------------------------------
tot          61.81  110.33    5.03  177.17
 

 total amount of memory used by VASP MPI-rank0   810231. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       9216. 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):      836.912
                            User time (sec):      835.080
                          System time (sec):        1.832
                         Elapsed time (sec):      837.001
  
                   Maximum memory used (kb):     1603628.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       179927
                          Major page faults:            0
                 Voluntary context switches:         9431