./iterations/neb0_image01_iter4_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)

Status: running
 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 2025.06.30  20:32:24
 running on    3 total cores
 distrk:  each k-point on    3 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    3 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
   NPAR = 3

 POTCAR:    PAW_PBE Si 05Jan2001                  
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE H 15Jun2001                   
 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
 
 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
  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!!)
 
 
 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  0.129  0.127  0.386-  46 1.62  37 1.62  44 1.63  33 1.63
   2  0.375  0.121  0.307-  77 1.62  54 1.63  44 1.63  34 1.63
   3  0.303  0.088  0.609-  55 1.62  45 1.63  35 1.64  78 1.65
   4  0.102  0.395  0.149-  48 1.61  71 1.62  42 1.63  36 1.67
   5  0.095  0.379  0.462-  43 1.59  37 1.62  49 1.63  72 1.63
   6  0.353  0.368  0.228-  42 1.63  38 1.63  40 1.63  34 1.63
   7  0.346  0.344  0.536-  39 1.64  43 1.64  35 1.66  41 1.67
   8  0.130  0.628  0.382-  61 1.62  53 1.62  60 1.63  49 1.63
   9  0.381  0.622  0.306-  93 1.62  38 1.62  50 1.63  60 1.63
  10  0.328  0.589  0.617-  39 1.62  99 1.64  51 1.64  94 1.66
  11  0.115  0.893  0.146-  32 1.61  87 1.62  58 1.63  52 1.67
  12  0.089  0.873  0.463-  53 1.62  33 1.62  88 1.63  59 1.63
  13  0.361  0.869  0.228-  58 1.62  56 1.63  54 1.63  50 1.63
  14  0.347  0.839  0.539-  51 1.62  57 1.62  55 1.63  59 1.63
  15  0.626  0.170  0.386-  75 1.62  77 1.62  68 1.63  64 1.63
  16  0.871  0.096  0.308-  46 1.62  75 1.62  85 1.62  65 1.62
  17  0.815  0.121  0.617-  66 1.64  76 1.65  47 1.65  86 1.66
  18  0.598  0.366  0.148-  79 1.61  73 1.63  40 1.63  67 1.67
  19  0.601  0.422  0.461-  41 1.62  80 1.62  68 1.63  74 1.63
  20  0.848  0.345  0.229-  71 1.62  73 1.62  65 1.62  69 1.62
  21  0.840  0.352  0.536-  72 1.57  74 1.60  70 1.61  66 1.64
  22  0.633  0.676  0.385-  91 1.61  93 1.62  80 1.62  84 1.62
  23  0.877  0.602  0.305-  69 1.62  91 1.62  61 1.62  81 1.62
  24  0.817  0.655  0.650-  92 1.62  97 1.64  82 1.66  62 1.68
  25  0.605  0.867  0.147-  63 1.61  56 1.63  89 1.63  83 1.66
  26  0.591  0.922  0.463-  84 1.62  64 1.62  57 1.62  90 1.66
  27  0.858  0.848  0.226-  87 1.62  89 1.62  81 1.63  85 1.63
  28  0.843  0.855  0.544-  90 1.64  82 1.64  88 1.68  86 1.72
  29  0.965  0.385  0.651-  98 1.62  70 1.63  62 1.66  47 1.67
  30  0.544  0.218  0.648-  95 1.62  78 1.62  96 1.65  76 1.67
  31  0.566  0.515  0.695- 100 1.61  92 1.62  95 1.64  94 1.71
  32  0.073  0.015  0.103- 102 1.00  11 1.61
  33  0.082  0.028  0.438-  12 1.62   1 1.63
  34  0.302  0.240  0.268-   2 1.63   6 1.63
  35  0.297  0.186  0.552-   3 1.64   7 1.66
  36  0.155  0.268  0.107- 103 0.97   4 1.67
  37  0.157  0.276  0.415-   1 1.62   5 1.62
  38  0.419  0.489  0.268-   9 1.62   6 1.63
  39  0.360  0.435  0.594-  10 1.62   7 1.64
  40  0.466  0.308  0.184-   6 1.63  18 1.63
  41  0.449  0.374  0.480-  19 1.62   7 1.67
  42  0.224  0.435  0.194-   6 1.63   4 1.63
  43  0.200  0.407  0.513-   5 1.59   7 1.64
  44  0.268  0.070  0.356-   1 1.63   2 1.63
  45  0.153  0.067  0.638- 111 0.98   3 1.63
  46  0.015  0.144  0.336-  16 1.62   1 1.62
  47  0.898  0.228  0.659-  17 1.65  29 1.67
  48  0.052  0.520  0.109- 104 1.00   4 1.61
  49  0.072  0.526  0.431-   5 1.63   8 1.63
  50  0.309  0.741  0.268-   9 1.63  13 1.63
  51  0.380  0.688  0.565-  14 1.62  10 1.64
  52  0.167  0.762  0.106- 105 0.97  11 1.67
  53  0.145  0.778  0.412-  12 1.62   8 1.62
  54  0.423  0.992  0.268-   2 1.63  13 1.63
  55  0.378  0.945  0.591-   3 1.62  14 1.63
  56  0.478  0.809  0.185-  13 1.63  25 1.63
  57  0.441  0.870  0.483-  14 1.62  26 1.62
  58  0.234  0.934  0.192-  13 1.62  11 1.63
  59  0.188  0.862  0.519-  14 1.63  12 1.63
  60  0.278  0.577  0.358-   8 1.63   9 1.63
  61  0.030  0.642  0.327-  23 1.62   8 1.62
  62  0.915  0.533  0.680-  29 1.66  24 1.68
  63  0.559  0.987  0.104- 106 1.00  25 1.61
  64  0.577  0.080  0.441-  26 1.62  15 1.63
  65  0.818  0.194  0.256-  16 1.62  20 1.62
  66  0.786  0.201  0.556-  21 1.64  17 1.64
  67  0.651  0.236  0.108- 107 0.97  18 1.67
  68  0.660  0.324  0.410-  15 1.63  19 1.63
  69  0.880  0.444  0.283-  23 1.62  20 1.62
  70  0.926  0.426  0.586-  21 1.61  29 1.63
  71  0.976  0.329  0.186-  20 1.62   4 1.62
  72  0.947  0.326  0.487-  21 1.57   5 1.63
  73  0.717  0.405  0.194-  20 1.62  18 1.63
  74  0.707  0.435  0.514-  21 1.60  19 1.63
  75  0.760  0.097  0.360-  15 1.62  16 1.62
  76  0.668  0.100  0.650-  17 1.65  30 1.67
  77  0.509  0.185  0.338-  15 1.62   2 1.62
  78  0.394  0.153  0.661-  30 1.62   3 1.65
  79  0.555  0.488  0.105- 108 1.00  18 1.61
  80  0.589  0.578  0.438-  19 1.62  22 1.62
  81  0.827  0.695  0.251-  23 1.62  27 1.63
  82  0.843  0.717  0.585-  28 1.64  24 1.66
  83  0.656  0.735  0.107- 109 0.97  25 1.66
  84  0.649  0.830  0.411-  26 1.62  22 1.62
  85  0.891  0.944  0.281-  16 1.62  27 1.63
  86  0.887  0.977  0.594-  17 1.66  28 1.72
  87  0.986  0.834  0.183-  27 1.62  11 1.62
  88  0.938  0.828  0.486-  12 1.63  28 1.68
  89  0.728  0.909  0.191-  27 1.62  25 1.63
  90  0.695  0.905  0.519-  28 1.64  26 1.66
  91  0.777  0.621  0.360-  22 1.61  23 1.62
  92  0.667  0.582  0.647-  31 1.62  24 1.62
  93  0.521  0.681  0.334-  22 1.62   9 1.62
  94  0.413  0.591  0.679-  10 1.66  31 1.71
  95  0.571  0.347  0.689-  30 1.62  31 1.64
  96  0.539  0.261  0.580- 110 0.98  30 1.65
  97  0.827  0.776  0.698- 112 0.97  24 1.64
  98  0.121  0.367  0.675- 113 0.98  29 1.62
  99  0.171  0.641  0.630- 114 0.97  10 1.64
 100  0.613  0.548  0.759- 115 0.96  31 1.61
 101  0.359  0.697  0.799- 116 0.99 117 1.01
 102  0.104  0.111  0.107-  32 1.00
 103  0.201  0.297  0.072-  36 0.97
 104  0.097  0.611  0.109-  48 1.00
 105  0.211  0.787  0.071-  52 0.97
 106  0.593  0.083  0.108-  63 1.00
 107  0.690  0.263  0.072-  67 0.97
 108  0.594  0.583  0.108-  79 1.00
 109  0.696  0.761  0.071-  83 0.97
 110  0.615  0.223  0.557-  96 0.98
 111  0.082  0.011  0.620-  45 0.98
 112  0.766  0.854  0.694-  97 0.97
 113  0.151  0.272  0.677-  98 0.98
 114  0.131  0.609  0.666-  99 0.97
 115  0.705  0.541  0.773- 100 0.96
 116  0.447  0.648  0.805- 101 0.99
 117  0.328  0.703  0.758- 101 1.01
 
  LATTYP: Found a simple tetragonal cell.
 ALAT       =     9.7443200000
 C/A-ratio  =     2.4042395980
  
  Lattice vectors:
  
 A1 = (   9.7443200000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   9.7443200000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  23.4276800000)


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 tetragonal supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 16 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 tetragonal supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


Analysis of constrained symmetry for selective dynamics:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

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


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The constrained 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 :    2224.4997

  direct lattice vectors                    reciprocal lattice vectors
     9.744320000  0.000000000  0.000000000     0.102623888  0.000000000  0.000000000
     0.000000000  9.744320000  0.000000000     0.000000000  0.102623888  0.000000000
     0.000000000  0.000000000 23.427680000     0.000000000  0.000000000  0.042684551

  length of vectors
     9.744320000  9.744320000 23.427680000     0.102623888  0.102623888  0.042684551

  position of ions in fractional coordinates (direct lattice)
     0.129125880  0.127357420  0.385736240
     0.374795030  0.121255970  0.306871980
     0.302721040  0.087723180  0.608627080
     0.101505090  0.394800890  0.149396730
     0.094500930  0.379254990  0.462287630
     0.352544350  0.368142890  0.228349920
     0.346014830  0.344241370  0.536064800
     0.129931190  0.628481880  0.381694370
     0.380687870  0.621551870  0.306382490
     0.327701150  0.589051500  0.617164440
     0.114591750  0.893315570  0.146303740
     0.089363040  0.873287100  0.463284370
     0.360695780  0.869046620  0.228215260
     0.347125710  0.838559260  0.539166550
     0.625871170  0.170492830  0.386450170
     0.870542010  0.096205750  0.307921610
     0.814688180  0.120860880  0.616785430
     0.597741670  0.366303200  0.148258790
     0.601094730  0.421982620  0.460705990
     0.847977380  0.344851180  0.229207620
     0.840109410  0.352271340  0.535893580
     0.633249870  0.676118660  0.384866170
     0.876939460  0.601922530  0.304795670
     0.816532260  0.654580300  0.649840110
     0.605048260  0.866828810  0.147321180
     0.591114920  0.922174830  0.462946460
     0.858074970  0.847602800  0.226156010
     0.842877560  0.854662250  0.544483450
     0.964896080  0.385469140  0.651358940
     0.543635770  0.217558250  0.647884030
     0.566313950  0.514754790  0.694787080
     0.072547710  0.014514230  0.103073870
     0.082462280  0.028032950  0.438210170
     0.302433900  0.240054190  0.268136210
     0.297036920  0.185888140  0.551925200
     0.155377600  0.267973470  0.107323060
     0.157147340  0.275867080  0.414711210
     0.419133920  0.488873600  0.267613630
     0.360297050  0.435292360  0.594423260
     0.466145670  0.308220310  0.183813540
     0.449404890  0.374230920  0.480382830
     0.223678930  0.434804240  0.194128540
     0.200289860  0.407386120  0.512889270
     0.268303470  0.069554680  0.356021960
     0.152534130  0.067338510  0.637962300
     0.014977020  0.143995640  0.335854020
     0.897856260  0.228415060  0.658681170
     0.051752090  0.519632810  0.109437080
     0.071863500  0.526388760  0.430994670
     0.309286780  0.741453380  0.267959750
     0.379826320  0.687979440  0.564845380
     0.166765770  0.761914780  0.106381600
     0.145008760  0.777587070  0.411852740
     0.422718310  0.991544910  0.268027310
     0.378172120  0.945238440  0.591030980
     0.477563390  0.808700190  0.185321140
     0.440804600  0.869538620  0.483365540
     0.234484590  0.934279950  0.191899200
     0.188226280  0.861814940  0.519344250
     0.278047300  0.576667420  0.358149440
     0.029693650  0.641605210  0.326713360
     0.915272620  0.533286880  0.679679040
     0.558936860  0.987112910  0.104242560
     0.576514180  0.079560130  0.441229100
     0.818402230  0.194216080  0.256218100
     0.786040600  0.200514150  0.556237370
     0.651463830  0.236125840  0.108005680
     0.659781030  0.323992910  0.409940360
     0.880049050  0.444190060  0.283287380
     0.926270160  0.426275850  0.585751530
     0.976088160  0.328623690  0.185624160
     0.947427580  0.325797120  0.486854530
     0.717237120  0.404613360  0.194278260
     0.707294930  0.434582760  0.514292000
     0.759774050  0.096805540  0.359557990
     0.667588820  0.099696410  0.650430490
     0.509230030  0.185260820  0.337651730
     0.393665700  0.153179340  0.661434340
     0.555169270  0.488305960  0.105449850
     0.588838090  0.578330570  0.437799000
     0.827126940  0.694994720  0.251159150
     0.842700700  0.716724610  0.584910510
     0.655579720  0.735173520  0.107241830
     0.649412750  0.830028500  0.410661540
     0.890537430  0.943917800  0.281303810
     0.887171090  0.977393840  0.593715190
     0.986075910  0.833925820  0.182596780
     0.937623570  0.827905250  0.485738310
     0.727744020  0.908842650  0.191363940
     0.694511460  0.905076770  0.518969130
     0.777189760  0.621330640  0.359507640
     0.666548260  0.582005850  0.647212120
     0.521155360  0.680751250  0.333947090
     0.413127310  0.591162880  0.678525000
     0.571081430  0.347409010  0.689307940
     0.538788320  0.260948070  0.579697080
     0.826729070  0.775942860  0.697980830
     0.120811180  0.367366260  0.674561370
     0.171265400  0.641367650  0.630318050
     0.612591000  0.547831590  0.759158920
     0.359438870  0.697111780  0.798538160
     0.104125980  0.111370880  0.107182350
     0.200699020  0.297126360  0.072461760
     0.096914180  0.611410040  0.109477310
     0.211012970  0.787436510  0.070780410
     0.593330710  0.083241660  0.107959660
     0.690074170  0.263374670  0.071502630
     0.593601020  0.582943960  0.108231670
     0.695562880  0.761108730  0.070825940
     0.615039020  0.222898520  0.557208810
     0.082193890  0.010737500  0.619807810
     0.765848500  0.854322910  0.693988580
     0.150759290  0.271660120  0.676842770
     0.131178630  0.608880240  0.665910520
     0.705258360  0.540715090  0.772729560
     0.447453820  0.648462710  0.804755680
     0.327848580  0.702687470  0.757606190

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4
                 5           5
                 6           6
                 7           7
                 8           8
                 9           9
                10          10
                11          11
                12          12
                13          13
                14          14
                15          15
                16          16
                17          17
                18          18
                19          19
                20          20
                21          21
                22          22
                23          23
                24          24
                25          25
                26          26
                27          27
                28          28
                29          29
                30          30
                31          31
                32          32
                33          33
                34          34
                35          35
                36          36
                37          37
                38          38
                39          39
                40          40
                41          41
                42          42
                43          43
                44          44
                45          45
                46          46
                47          47
                48          48
                49          49
                50          50
                51          51
                52          52
                53          53
                54          54
                55          55
                56          56
                57          57
                58          58
                59          59
                60          60
                61          61
                62          62
                63          63
                64          64
                65          65
                66          66
                67          67
                68          68
                69          69
                70          70
                71          71
                72          72
                73          73
                74          74
                75          75
                76          76
                77          77
                78          78
                79          79
                80          80
                81          81
                82          82
                83          83
                84          84
                85          85
                86          86
                87          87
                88          88
                89          89
                90          90
                91          91
                92          92
                93          93
                94          94
                95          95
                96          96
                97          97
                98          98
                99          99
               100         100
               101         101
               102         102
               103         103
               104         104
               105         105
               106         106
               107         107
               108         108
               109         109
               110         110
               111         111
               112         112
               113         113
               114         114
               115         115
               116         116
               117         117

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

 
 
 KPOINTS: Automatic mesh                          

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

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.051311944  0.000000000  0.000000000     0.500000000  0.000000000  0.000000000
     0.000000000  0.051311944  0.000000000     0.000000000  0.500000000  0.000000000
     0.000000000  0.000000000  0.042684551     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.051311944  0.051311944  0.042684551

  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  0.500000  0.000000      1.000000
  0.500000  0.500000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.051312  0.000000  0.000000      1.000000
  0.000000  0.051312  0.000000      1.000000
  0.051312  0.051312  0.000000      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      4   k-points in BZ     NKDIM =      4   number of bands    NBANDS=    339
   number of dos      NEDOS =    301   number of ions     NIONS =    117
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = 276480
   max r-space proj   IRMAX =   1419   max aug-charges    IRDMAX=   4355
   dimension x,y,z NGX =    48 NGY =   48 NGZ =  120
   dimension x,y,z NGXF=    96 NGYF=   96 NGZF=  240
   support grid    NGXF=    96 NGYF=   96 NGZF=  240
   ions per type =              31  70  16
   NGX,Y,Z   is equivalent  to a cutoff of   8.19,  8.19,  8.52 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  16.38, 16.38, 17.03 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.  15.89 15.89 38.20*2*pi/ulx,y,z
   ENINI  =  400.0     initial cutoff
   ENAUG  =  605.4 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
 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=  -0.217E-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
  Ionic Valenz
   ZVAL   =   4.00  6.00  1.00
  Atomic Wigner-Seitz radii
   RWIGS  =   1.11  0.73  0.32
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =     560.0000    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 =  0.74E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      19.01       128.30
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.033697  1.953405 14.538235  1.068530
  Thomas-Fermi vector in A             =   2.167957
 
 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           59
 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 :     2224.50
      direct lattice vectors                 reciprocal lattice vectors
     9.744320000  0.000000000  0.000000000     0.102623888  0.000000000  0.000000000
     0.000000000  9.744320000  0.000000000     0.000000000  0.102623888  0.000000000
     0.000000000  0.000000000 23.427680000     0.000000000  0.000000000  0.042684551

  length of vectors
     9.744320000  9.744320000 23.427680000     0.102623888  0.102623888  0.042684551


 
 k-points in units of 2pi/SCALE and weight: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.250
   0.05131194  0.00000000  0.00000000       0.250
   0.00000000  0.05131194  0.00000000       0.250
   0.05131194  0.05131194  0.00000000       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  0.50000000  0.00000000       0.250
   0.50000000  0.50000000  0.00000000       0.250
 
 position of ions in fractional coordinates (direct lattice) 
   0.12912588  0.12735742  0.38573624
   0.37479503  0.12125597  0.30687198
   0.30272104  0.08772318  0.60862708
   0.10150509  0.39480089  0.14939673
   0.09450093  0.37925499  0.46228763
   0.35254435  0.36814289  0.22834992
   0.34601483  0.34424137  0.53606480
   0.12993119  0.62848188  0.38169437
   0.38068787  0.62155187  0.30638249
   0.32770115  0.58905150  0.61716444
   0.11459175  0.89331557  0.14630374
   0.08936304  0.87328710  0.46328437
   0.36069578  0.86904662  0.22821526
   0.34712571  0.83855926  0.53916655
   0.62587117  0.17049283  0.38645017
   0.87054201  0.09620575  0.30792161
   0.81468818  0.12086088  0.61678543
   0.59774167  0.36630320  0.14825879
   0.60109473  0.42198262  0.46070599
   0.84797738  0.34485118  0.22920762
   0.84010941  0.35227134  0.53589358
   0.63324987  0.67611866  0.38486617
   0.87693946  0.60192253  0.30479567
   0.81653226  0.65458030  0.64984011
   0.60504826  0.86682881  0.14732118
   0.59111492  0.92217483  0.46294646
   0.85807497  0.84760280  0.22615601
   0.84287756  0.85466225  0.54448345
   0.96489608  0.38546914  0.65135894
   0.54363577  0.21755825  0.64788403
   0.56631395  0.51475479  0.69478708
   0.07254771  0.01451423  0.10307387
   0.08246228  0.02803295  0.43821017
   0.30243390  0.24005419  0.26813621
   0.29703692  0.18588814  0.55192520
   0.15537760  0.26797347  0.10732306
   0.15714734  0.27586708  0.41471121
   0.41913392  0.48887360  0.26761363
   0.36029705  0.43529236  0.59442326
   0.46614567  0.30822031  0.18381354
   0.44940489  0.37423092  0.48038283
   0.22367893  0.43480424  0.19412854
   0.20028986  0.40738612  0.51288927
   0.26830347  0.06955468  0.35602196
   0.15253413  0.06733851  0.63796230
   0.01497702  0.14399564  0.33585402
   0.89785626  0.22841506  0.65868117
   0.05175209  0.51963281  0.10943708
   0.07186350  0.52638876  0.43099467
   0.30928678  0.74145338  0.26795975
   0.37982632  0.68797944  0.56484538
   0.16676577  0.76191478  0.10638160
   0.14500876  0.77758707  0.41185274
   0.42271831  0.99154491  0.26802731
   0.37817212  0.94523844  0.59103098
   0.47756339  0.80870019  0.18532114
   0.44080460  0.86953862  0.48336554
   0.23448459  0.93427995  0.19189920
   0.18822628  0.86181494  0.51934425
   0.27804730  0.57666742  0.35814944
   0.02969365  0.64160521  0.32671336
   0.91527262  0.53328688  0.67967904
   0.55893686  0.98711291  0.10424256
   0.57651418  0.07956013  0.44122910
   0.81840223  0.19421608  0.25621810
   0.78604060  0.20051415  0.55623737
   0.65146383  0.23612584  0.10800568
   0.65978103  0.32399291  0.40994036
   0.88004905  0.44419006  0.28328738
   0.92627016  0.42627585  0.58575153
   0.97608816  0.32862369  0.18562416
   0.94742758  0.32579712  0.48685453
   0.71723712  0.40461336  0.19427826
   0.70729493  0.43458276  0.51429200
   0.75977405  0.09680554  0.35955799
   0.66758882  0.09969641  0.65043049
   0.50923003  0.18526082  0.33765173
   0.39366570  0.15317934  0.66143434
   0.55516927  0.48830596  0.10544985
   0.58883809  0.57833057  0.43779900
   0.82712694  0.69499472  0.25115915
   0.84270070  0.71672461  0.58491051
   0.65557972  0.73517352  0.10724183
   0.64941275  0.83002850  0.41066154
   0.89053743  0.94391780  0.28130381
   0.88717109  0.97739384  0.59371519
   0.98607591  0.83392582  0.18259678
   0.93762357  0.82790525  0.48573831
   0.72774402  0.90884265  0.19136394
   0.69451146  0.90507677  0.51896913
   0.77718976  0.62133064  0.35950764
   0.66654826  0.58200585  0.64721212
   0.52115536  0.68075125  0.33394709
   0.41312731  0.59116288  0.67852500
   0.57108143  0.34740901  0.68930794
   0.53878832  0.26094807  0.57969708
   0.82672907  0.77594286  0.69798083
   0.12081118  0.36736626  0.67456137
   0.17126540  0.64136765  0.63031805
   0.61259100  0.54783159  0.75915892
   0.35943887  0.69711178  0.79853816
   0.10412598  0.11137088  0.10718235
   0.20069902  0.29712636  0.07246176
   0.09691418  0.61141004  0.10947731
   0.21101297  0.78743651  0.07078041
   0.59333071  0.08324166  0.10795966
   0.69007417  0.26337467  0.07150263
   0.59360102  0.58294396  0.10823167
   0.69556288  0.76110873  0.07082594
   0.61503902  0.22289852  0.55720881
   0.08219389  0.01073750  0.61980781
   0.76584850  0.85432291  0.69398858
   0.15075929  0.27166012  0.67684277
   0.13117863  0.60888024  0.66591052
   0.70525836  0.54071509  0.77272956
   0.44745382  0.64846271  0.80475568
   0.32784858  0.70268747  0.75760619
 
 position of ions in cartesian coordinates  (Angst):
   1.25824390  1.24101145  9.03690520
   3.65212271  1.18155697  7.18929855
   2.94981068  0.85480274 14.25872047
   0.98909808  3.84706621  3.50001878
   0.92084730  3.69558198 10.83032666
   3.43530496  3.58730213  5.34970885
   3.37167923  3.35439807 12.55875459
   1.26609109  6.12412855  8.94221356
   3.70954443  6.05660032  7.17783093
   3.19322487  5.73990631 14.45873101
   1.11661868  8.70475278  3.42755720
   0.87078206  8.50958895 10.85367797
   3.51473510  8.46826836  5.34655408
   3.38250400  8.17118977 12.63142140
   6.09868896  1.66133669  9.05363092
   8.48283992  0.93745961  7.21388894
   7.93858233  1.17770709 14.44985168
   5.82458611  3.56937560  3.47335949
   5.85725940  4.11193368 10.79327251
   8.26296294  3.36034025  5.36980277
   8.18629493  3.43264466 12.55474331
   6.17058937  6.58831658  9.01652147
   8.54517872  5.86532575  7.14065542
   7.95655163  6.37843991 15.22424615
   5.89578386  8.44665731  3.45139346
   5.76001294  8.98596664 10.84576152
   8.36135709  8.25931292  5.29831063
   8.21326867  8.32810246 12.75598403
   9.40225617  3.75613465 15.25982881
   5.29736091  2.11995721 15.17841973
   5.51834435  5.01593540 16.27724938
   0.70692810  0.14143130  2.41478164
   0.80353884  0.27316204 10.26624764
   2.94701270  2.33916484  6.28180932
   2.89442280  1.81135352 12.93032697
   1.51404906  2.61121924  2.51433031
   1.53129397  2.68813710  9.71572152
   4.08417504  4.76374080  6.26956649
   3.51084975  4.24162805 13.92595792
   4.54227258  3.00339733  4.30632479
   4.37914506  3.64662584 11.25425522
   2.17959907  4.23687165  4.54798131
   1.95168849  3.96970072 12.01580569
   2.61443487  0.67776306  8.34076855
   1.48634137  0.65616799 14.94597662
   0.14594088  1.40313959  7.86828051
   8.74899871  2.22574944 15.43137167
   0.50428893  5.06346838  2.56385689
   0.70026094  5.12930052 10.09720521
   3.01378936  7.22495900  6.27767528
   3.70114921  6.70389182 13.23301681
   1.62501903  7.42434143  2.49227408
   1.41301176  7.57705724  9.64875420
   4.11910248  9.66193090  6.27925805
   3.68503015  9.21070584 13.84648467
   4.65353049  7.88023344  4.34164437
   4.29534108  8.47306257 11.32413319
   2.28489288  9.10392280  4.49575305
   1.83413710  8.39780056 12.16703090
   2.70938187  5.61923187  8.39061047
   0.28934443  6.25200648  7.65413605
   8.91870930  5.19651801 15.92330305
   5.44645962  9.61874407  2.44216134
   5.61773865  0.77525937 10.33697416
   7.97477322  1.89250363  6.00259566
   7.65943114  1.95387404 13.03135111
   6.34807203  2.30088575  2.53032251
   6.42911749  3.15709059  9.60395157
   8.57547956  4.32833009  6.63676609
   9.02587285  4.15376829 13.72279940
   9.51131538  3.20221439  4.34874342
   9.23203752  3.17467139 11.40587214
   6.98898801  3.94268206  4.55148891
   6.89210813  4.23471348 12.04866840
   7.40348147  0.94330416  8.42360953
   6.50519909  0.97147372 15.23807738
   4.96210037  1.80524071  7.91039668
   3.83600455  1.49262851 15.49587206
   5.40974702  4.75820953  2.47044534
   5.73782678  5.63543814 10.25661488
   8.05978958  6.77225095  5.88407620
   8.21154529  6.98399395 13.70309626
   6.38817858  7.16376603  2.51242728
   6.32808565  8.08806331  9.62084715
   8.67768169  9.19783710  6.59029564
   8.64487900  9.52403834 13.90936948
   9.60863921  8.12604005  4.27781893
   9.13650411  8.06737369 11.37972169
   7.09137061  8.85605361  4.48321315
   6.76754191  8.81935767 12.15824271
   7.57318572  6.05444458  8.42242995
   6.49505954  5.67125124 15.16267844
   5.07830460  6.63345802  7.82360556
   4.02564471  5.76048027 15.89626657
   5.56480020  3.38526456 16.14888584
   5.25012580  2.54276150 13.58095769
   8.05591261  7.56103553 16.35207153
   1.17722280  3.57973439 15.80340792
   1.66886486  6.24969162 14.76688957
   5.96928273  5.33824632 17.78533225
   3.50248737  6.79288026 18.70789648
   1.01463687  1.08523349  2.51103380
   1.95567547  2.89529433  1.69761093
   0.94436278  5.95777508  2.56479939
   2.05617790  7.67303333  1.65822080
   5.78160430  0.81113337  2.52924437
   6.72430354  2.56640706  1.67514073
   5.78423829  5.68039249  2.53561693
   6.77778728  7.41648702  1.65928746
   5.99313702  2.17199451 13.05410969
   0.80092357  0.10462964 14.52065903
   7.46267286  8.32479582 16.25854238
   1.46904676  2.64714314 15.85685583
   1.27824655  5.93312390 15.60073857
   6.87226314  5.26890087 18.10326086
   4.36013321  6.31882815 18.85355855
   3.19466148  6.84721157 17.74895539
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   40373
 k-point  2 :   0.5000 0.0000 0.0000  plane waves:   40412
 k-point  3 :   0.0000 0.5000 0.0000  plane waves:   40412
 k-point  4 :   0.5000 0.5000 0.0000  plane waves:   40468

 maximum and minimum number of plane-waves per node :     40468    40373

 maximum number of plane-waves:     40468
 maximum index in each direction: 
   IXMAX=   15   IYMAX=   15   IZMAX=   38
   IXMIN=  -16   IYMIN=  -16   IZMIN=  -38

 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    64 to avoid them
 WARNING: aliasing errors must be expected set NGY to    64 to avoid them
 WARNING: aliasing errors must be expected set NGZ to   160 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   426135. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12069. kBytes
   fftplans  :      26030. kBytes
   grid      :      58576. kBytes
   one-center:        359. kBytes
   wavefun   :     299101. kBytes
 
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 31   NGY = 31   NGZ = 77
  (NGX  = 96   NGY  = 96   NGZ  =240)
  gives a total of  73997 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     560.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for non-local projection operator         1344
 Maximum index for augmentation-charges         1357 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.136
 Maximum number of real-space cells 4x 4x 2
 Maximum number of reciprocal cells 2x 2x 5



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



 eigenvalue-minimisations  :  2892
 total energy-change (2. order) : 0.4228953E+04  (-0.2386164E+05)
 number of electron     560.0000000 magnetization 
 augmentation part      560.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45842.04736812
  -Hartree energ DENC   =    -75949.48560945
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.61789672
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =        -0.01715783
  eigenvalues    EBANDS =     -1936.26895971
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4228.95345425 eV

  energy without entropy =     4228.97061208  energy(sigma->0) =     4228.95917352


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




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



 eigenvalue-minimisations  :  3360
 total energy-change (2. order) :-0.4659715E+04  (-0.4556460E+04)
 number of electron     560.0000000 magnetization 
 augmentation part      560.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45842.04736812
  -Hartree energ DENC   =    -75949.48560945
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.61789672
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01452004
  eigenvalues    EBANDS =     -6596.01534022
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -430.76124839 eV

  energy without entropy =     -430.77576843  energy(sigma->0) =     -430.76608841


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.5126005E+03  (-0.5103917E+03)
 number of electron     560.0000000 magnetization 
 augmentation part      560.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45842.04736812
  -Hartree energ DENC   =    -75949.48560945
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.61789672
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01160242
  eigenvalues    EBANDS =     -7108.61294699
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -943.36177279 eV

  energy without entropy =     -943.37337521  energy(sigma->0) =     -943.36564026


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) :-0.1221272E+02  (-0.1216734E+02)
 number of electron     560.0000000 magnetization 
 augmentation part      560.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45842.04736812
  -Hartree energ DENC   =    -75949.48560945
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.61789672
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01159747
  eigenvalues    EBANDS =     -7120.82566058
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.57449133 eV

  energy without entropy =     -955.58608880  energy(sigma->0) =     -955.57835715


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




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



 eigenvalue-minimisations  :  3210
 total energy-change (2. order) :-0.4023368E+00  (-0.4018095E+00)
 number of electron     559.9999676 magnetization 
 augmentation part       51.8977922 magnetization 

 Broyden mixing:
  rms(total) = 0.81274E+01    rms(broyden)= 0.81218E+01
  rms(prec ) = 0.84394E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45842.04736812
  -Hartree energ DENC   =    -75949.48560945
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.61789672
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01159737
  eigenvalues    EBANDS =     -7121.22799724
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.97682809 eV

  energy without entropy =     -955.98842546  energy(sigma->0) =     -955.98069388


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




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



 eigenvalue-minimisations  :  3066
 total energy-change (2. order) : 0.1082050E+03  (-0.4718395E+02)
 number of electron     559.9999730 magnetization 
 augmentation part       42.2496975 magnetization 

 Broyden mixing:
  rms(total) = 0.37637E+01    rms(broyden)= 0.37614E+01
  rms(prec ) = 0.37965E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1342
  1.1342

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45842.04736812
  -Hartree energ DENC   =    -77257.55568563
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1799.62528389
  PAW double counting   =     45917.46012998   -45520.85760546
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =     -5765.22006875
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.77181105 eV

  energy without entropy =     -847.78340686  energy(sigma->0) =     -847.77567632


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




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



 eigenvalue-minimisations  :  3552
 total energy-change (2. order) : 0.4747797E+00  (-0.1438724E+01)
 number of electron     559.9999731 magnetization 
 augmentation part       41.5693661 magnetization 

 Broyden mixing:
  rms(total) = 0.14624E+01    rms(broyden)= 0.14622E+01
  rms(prec ) = 0.14905E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2789
  1.2789  1.2789

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45842.04736812
  -Hartree energ DENC   =    -77467.26077312
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1810.75337953
  PAW double counting   =     65567.12730943   -65170.20692956
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5566.48615256
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.29703134 eV

  energy without entropy =     -847.30862718  energy(sigma->0) =     -847.30089662


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




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



 eigenvalue-minimisations  :  3165
 total energy-change (2. order) : 0.3402256E+00  (-0.9561944E-01)
 number of electron     559.9999730 magnetization 
 augmentation part       41.7838896 magnetization 

 Broyden mixing:
  rms(total) = 0.59350E+00    rms(broyden)= 0.59348E+00
  rms(prec ) = 0.61092E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5590
  1.0864  1.0864  2.5042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45842.04736812
  -Hartree energ DENC   =    -77566.14097416
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1814.72452202
  PAW double counting   =     75619.99550213   -75223.13179575
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5471.18019493
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.95680574 eV

  energy without entropy =     -846.96840158  energy(sigma->0) =     -846.96067102


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) : 0.4785651E-01  (-0.4196975E-01)
 number of electron     559.9999730 magnetization 
 augmentation part       41.7083483 magnetization 

 Broyden mixing:
  rms(total) = 0.86726E-01    rms(broyden)= 0.86682E-01
  rms(prec ) = 0.97524E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4998
  2.5216  1.0363  1.0363  1.4050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45842.04736812
  -Hartree energ DENC   =    -77692.66266813
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.64664848
  PAW double counting   =     83484.96288786   -83088.68321935
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5349.94873303
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.90894923 eV

  energy without entropy =     -846.92054507  energy(sigma->0) =     -846.91281451


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




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



 eigenvalue-minimisations  :  3138
 total energy-change (2. order) :-0.5362231E-02  (-0.6957243E-02)
 number of electron     559.9999730 magnetization 
 augmentation part       41.6669798 magnetization 

 Broyden mixing:
  rms(total) = 0.58762E-01    rms(broyden)= 0.58734E-01
  rms(prec ) = 0.67421E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3879
  2.5537  1.6668  1.0260  1.0260  0.6666

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45842.04736812
  -Hartree energ DENC   =    -77716.37367004
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.18669698
  PAW double counting   =     83030.89031870   -82634.57271392
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5326.82107812
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.91431146 eV

  energy without entropy =     -846.92590730  energy(sigma->0) =     -846.91817674


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




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



 eigenvalue-minimisations  :  3129
 total energy-change (2. order) : 0.8662700E-03  (-0.6633260E-03)
 number of electron     559.9999730 magnetization 
 augmentation part       41.6796781 magnetization 

 Broyden mixing:
  rms(total) = 0.32711E-01    rms(broyden)= 0.32708E-01
  rms(prec ) = 0.42088E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4777
  2.5073  2.2653  1.0260  1.0260  1.0208  1.0208

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45842.04736812
  -Hartree energ DENC   =    -77727.94589388
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.29683678
  PAW double counting   =     82814.30479373   -82417.90490172
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5315.44041505
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.91344519 eV

  energy without entropy =     -846.92504103  energy(sigma->0) =     -846.91731047


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




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



 eigenvalue-minimisations  :  3084
 total energy-change (2. order) :-0.5615244E-03  (-0.6946330E-03)
 number of electron     559.9999730 magnetization 
 augmentation part       41.6804103 magnetization 

 Broyden mixing:
  rms(total) = 0.11693E-01    rms(broyden)= 0.11682E-01
  rms(prec ) = 0.21227E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5124
  2.9759  2.5170  1.1526  1.1526  0.9084  0.9402  0.9402

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45842.04736812
  -Hartree energ DENC   =    -77745.77141058
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.43938505
  PAW double counting   =     82498.48024785   -82102.01269362
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5297.82567036
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.91400671 eV

  energy without entropy =     -846.92560255  energy(sigma->0) =     -846.91787199


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




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



 eigenvalue-minimisations  :  3192
 total energy-change (2. order) :-0.2931186E-02  (-0.4580917E-03)
 number of electron     559.9999730 magnetization 
 augmentation part       41.6853137 magnetization 

 Broyden mixing:
  rms(total) = 0.13381E-01    rms(broyden)= 0.13375E-01
  rms(prec ) = 0.17666E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5126
  3.1427  2.5422  1.1656  1.1656  1.1549  1.1549  0.8875  0.8875

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45842.04736812
  -Hartree energ DENC   =    -77759.46883514
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.51535911
  PAW double counting   =     82403.41893999   -82006.90352377
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5284.25501304
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.91693790 eV

  energy without entropy =     -846.92853374  energy(sigma->0) =     -846.92080318


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




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



 eigenvalue-minimisations  :  3084
 total energy-change (2. order) :-0.3894936E-02  (-0.2855448E-03)
 number of electron     559.9999730 magnetization 
 augmentation part       41.6842956 magnetization 

 Broyden mixing:
  rms(total) = 0.92621E-02    rms(broyden)= 0.92534E-02
  rms(prec ) = 0.12222E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6202
  3.5350  2.4213  2.2730  1.1857  1.1857  0.8959  1.0349  1.0251  1.0251

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45842.04736812
  -Hartree energ DENC   =    -77767.28144735
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.54263161
  PAW double counting   =     82454.55019322   -82058.03676095
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5276.47158432
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.92083283 eV

  energy without entropy =     -846.93242867  energy(sigma->0) =     -846.92469811


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




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



 eigenvalue-minimisations  :  3039
 total energy-change (2. order) :-0.5035190E-02  (-0.1417141E-03)
 number of electron     559.9999730 magnetization 
 augmentation part       41.6821789 magnetization 

 Broyden mixing:
  rms(total) = 0.42852E-02    rms(broyden)= 0.42787E-02
  rms(prec ) = 0.58122E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7321
  4.9325  2.7763  2.4783  1.0955  1.0955  1.0930  1.0930  0.8814  0.9378  0.9378

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45842.04736812
  -Hartree energ DENC   =    -77776.65335427
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.57925795
  PAW double counting   =     82554.82537545   -82158.32031067
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5267.13297143
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.92586802 eV

  energy without entropy =     -846.93746386  energy(sigma->0) =     -846.92973330


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




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



 eigenvalue-minimisations  :  3102
 total energy-change (2. order) :-0.2035182E-02  (-0.3806212E-04)
 number of electron     559.9999730 magnetization 
 augmentation part       41.6811288 magnetization 

 Broyden mixing:
  rms(total) = 0.38405E-02    rms(broyden)= 0.38394E-02
  rms(prec ) = 0.44803E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7193
  5.3666  2.8200  2.4640  1.0332  1.0332  1.0359  1.0359  1.1898  1.1489  0.9239
  0.8610

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45842.04736812
  -Hartree energ DENC   =    -77780.54202792
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.58172483
  PAW double counting   =     82564.46391144   -82167.96222274
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5263.24542377
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.92790321 eV

  energy without entropy =     -846.93949905  energy(sigma->0) =     -846.93176849


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.9754576E-03  (-0.2431583E-04)
 number of electron     559.9999730 magnetization 
 augmentation part       41.6814873 magnetization 

 Broyden mixing:
  rms(total) = 0.26302E-02    rms(broyden)= 0.26282E-02
  rms(prec ) = 0.31050E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7288
  5.7002  2.8299  2.4528  1.3468  1.3468  1.2240  1.0600  1.0600  0.8774  0.8774
  0.9851  0.9851

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45842.04736812
  -Hartree energ DENC   =    -77781.48877671
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.57652467
  PAW double counting   =     82550.08909340   -82153.58755806
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5262.29429690
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.92887866 eV

  energy without entropy =     -846.94047450  energy(sigma->0) =     -846.93274394


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




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



 eigenvalue-minimisations  :  2418
 total energy-change (2. order) :-0.7342085E-03  (-0.2937094E-05)
 number of electron     559.9999730 magnetization 
 augmentation part       41.6816676 magnetization 

 Broyden mixing:
  rms(total) = 0.14030E-02    rms(broyden)= 0.14027E-02
  rms(prec ) = 0.17787E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8726
  6.9081  3.2609  2.4985  2.4985  1.1800  1.1800  1.0558  1.0558  0.8646  0.9625
  0.9625  0.9580  0.9580

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45842.04736812
  -Hartree energ DENC   =    -77782.17813271
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.57389132
  PAW double counting   =     82540.73858213   -82144.23810686
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5261.60198170
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.92961287 eV

  energy without entropy =     -846.94120871  energy(sigma->0) =     -846.93347815


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




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



 eigenvalue-minimisations  :  2760
 total energy-change (2. order) :-0.5842196E-03  (-0.4404710E-05)
 number of electron     559.9999730 magnetization 
 augmentation part       41.6819325 magnetization 

 Broyden mixing:
  rms(total) = 0.77186E-03    rms(broyden)= 0.77111E-03
  rms(prec ) = 0.91415E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8614
  7.1815  3.3918  2.5846  2.4972  1.2535  1.2535  0.9798  0.9798  1.0248  1.0248
  0.8648  0.8648  1.0795  1.0795

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45842.04736812
  -Hartree energ DENC   =    -77782.89456298
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.57136561
  PAW double counting   =     82533.51313029   -82137.01352313
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5260.88274184
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.93019709 eV

  energy without entropy =     -846.94179293  energy(sigma->0) =     -846.93406237


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




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



 eigenvalue-minimisations  :  2742
 total energy-change (2. order) :-0.9316896E-04  (-0.3380970E-05)
 number of electron     559.9999730 magnetization 
 augmentation part       41.6817164 magnetization 

 Broyden mixing:
  rms(total) = 0.68987E-03    rms(broyden)= 0.68858E-03
  rms(prec ) = 0.76893E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8126
  7.3795  3.5003  2.7754  2.4763  1.2482  1.2482  0.9741  0.9741  1.1245  1.1245
  0.9440  0.9440  0.9076  0.8418  0.7274

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45842.04736812
  -Hartree energ DENC   =    -77783.01175981
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.57376366
  PAW double counting   =     82534.79413155   -82138.29400067
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5260.76855994
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.93029026 eV

  energy without entropy =     -846.94188610  energy(sigma->0) =     -846.93415554


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




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



 eigenvalue-minimisations  :  1986
 total energy-change (2. order) :-0.3440709E-04  (-0.3337881E-06)
 number of electron     559.9999730 magnetization 
 augmentation part       41.6818445 magnetization 

 Broyden mixing:
  rms(total) = 0.58445E-03    rms(broyden)= 0.58441E-03
  rms(prec ) = 0.63751E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8115
  7.4592  3.6821  2.7852  2.4376  1.4358  1.2994  1.2994  1.0507  1.0507  0.8702
  0.9111  0.9111  0.9859  0.9859  0.9095  0.9095

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45842.04736812
  -Hartree energ DENC   =    -77783.04383346
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.57350902
  PAW double counting   =     82534.38546975   -82137.88443932
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5260.73716561
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.93032467 eV

  energy without entropy =     -846.94192051  energy(sigma->0) =     -846.93418995


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




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



 eigenvalue-minimisations  :  1977
 total energy-change (2. order) :-0.2255823E-04  (-0.2076418E-06)
 number of electron     559.9999730 magnetization 
 augmentation part       41.6818831 magnetization 

 Broyden mixing:
  rms(total) = 0.28008E-03    rms(broyden)= 0.27997E-03
  rms(prec ) = 0.31986E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9010
  7.8652  4.6615  2.9122  2.4961  2.1953  1.2604  1.2604  0.9706  0.9706  0.9809
  0.9809  1.0127  1.0127  1.0100  1.0100  0.8585  0.8585

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45842.04736812
  -Hartree energ DENC   =    -77783.07608710
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.57398801
  PAW double counting   =     82536.40118961   -82139.89968084
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5260.70589186
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.93034723 eV

  energy without entropy =     -846.94194307  energy(sigma->0) =     -846.93421251


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




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



 eigenvalue-minimisations  :  1977
 total energy-change (2. order) :-0.1186240E-04  (-0.1725532E-06)
 number of electron     559.9999730 magnetization 
 augmentation part       41.6818591 magnetization 

 Broyden mixing:
  rms(total) = 0.11676E-03    rms(broyden)= 0.11656E-03
  rms(prec ) = 0.13971E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9094
  7.9602  4.8603  2.8859  2.4852  2.4852  0.9655  0.9655  1.0573  1.0573  1.2881
  1.2881  1.2768  1.0510  1.0510  1.0235  0.8752  0.8970  0.8970

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45842.04736812
  -Hartree energ DENC   =    -77783.13644696
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.57473226
  PAW double counting   =     82536.90937608   -82140.40755109
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5260.64660433
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.93035909 eV

  energy without entropy =     -846.94195493  energy(sigma->0) =     -846.93422437


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




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



 eigenvalue-minimisations  :  1986
 total energy-change (2. order) :-0.3321235E-05  (-0.6882004E-07)
 number of electron     559.9999730 magnetization 
 augmentation part       41.6818591 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45842.04736812
  -Hartree energ DENC   =    -77783.16746635
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.57507475
  PAW double counting   =     82537.39396596   -82140.89228165
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5260.61579007
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.93036241 eV

  energy without entropy =     -846.94195825  energy(sigma->0) =     -846.93422769


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892  0.7215  0.5201
  (the norm of the test charge is              1.0000)
       1 -90.2738       2 -90.2796       3 -90.2110       4 -89.9508       5 -90.0151
       6 -90.2094       7 -90.3603       8 -90.1466       9 -90.2197      10 -90.0876
      11 -89.9219      12 -90.3924      13 -90.1963      14 -90.3002      15 -90.4302
      16 -90.2601      17 -91.1531      18 -89.9685      19 -90.3621      20 -90.1807
      21 -90.4327      22 -90.2143      23 -90.1508      24 -90.6022      25 -89.9459
      26 -90.5506      27 -90.1744      28 -91.1721      29 -90.7408      30 -90.6744
      31 -90.5542      32 -75.4406      33 -76.2714      34 -76.1352      35 -75.9617
      36 -76.4568      37 -76.0837      38 -76.1270      39 -75.8684      40 -76.0554
      41 -76.1908      42 -76.0620      43 -75.6582      44 -76.1694      45 -76.2676
      46 -76.1695      47 -76.7123      48 -75.4705      49 -75.9260      50 -76.0858
      51 -76.1409      52 -76.4218      53 -76.1751      54 -76.1435      55 -76.1862
      56 -76.0422      57 -76.3090      58 -76.0411      59 -76.3222      60 -76.0904
      61 -76.0452      62 -76.4660      63 -75.4741      64 -76.4869      65 -76.1180
      66 -76.8989      67 -76.5138      68 -76.3983      69 -76.0994      70 -76.5522
      71 -76.0646      72 -76.3296      73 -76.0501      74 -76.5125      75 -76.2485
      76 -76.7455      77 -76.2672      78 -76.3585      79 -75.5026      80 -76.0799
      81 -76.0728      82 -76.4879      83 -76.4960      84 -76.2133      85 -76.1426
      86 -76.9121      87 -76.0399      88 -76.4931      89 -76.0319      90 -76.4546
      91 -76.1531      92 -76.2667      93 -76.1649      94 -75.9655      95 -76.6404
      96 -76.5759      97 -76.2488      98 -76.3640      99 -76.0213     100 -76.5598
     101 -74.7064     102 -38.9286     103 -40.6688     104 -38.9647     105 -40.6177
     106 -38.9478     107 -40.7227     108 -38.9784     109 -40.7020     110 -40.4771
     111 -40.2837     112 -40.5229     113 -40.2601     114 -40.1567     115 -40.9789
     116 -38.6141     117 -38.4795
 
 
 
 E-fermi :  -1.2193     XC(G=0):  -6.1537     alpha+bet : -5.8974


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.4110      2.00000
      2     -21.8426      2.00000
      3     -21.8416      2.00000
      4     -21.7082      2.00000
      5     -21.6259      2.00000
      6     -21.5826      2.00000
      7     -21.5291      2.00000
      8     -21.4536      2.00000
      9     -21.4386      2.00000
     10     -21.3951      2.00000
     11     -21.3844      2.00000
     12     -21.3433      2.00000
     13     -21.3036      2.00000
     14     -21.1997      2.00000
     15     -21.1080      2.00000
     16     -21.0933      2.00000
     17     -21.0754      2.00000
     18     -21.0512      2.00000
     19     -21.0181      2.00000
     20     -20.9878      2.00000
     21     -20.9367      2.00000
     22     -20.8665      2.00000
     23     -20.8550      2.00000
     24     -20.7808      2.00000
     25     -20.7578      2.00000
     26     -20.7098      2.00000
     27     -20.6078      2.00000
     28     -20.5419      2.00000
     29     -20.5118      2.00000
     30     -20.4862      2.00000
     31     -20.4744      2.00000
     32     -20.4019      2.00000
     33     -20.3601      2.00000
     34     -20.3317      2.00000
     35     -20.3250      2.00000
     36     -20.3005      2.00000
     37     -20.2688      2.00000
     38     -20.2195      2.00000
     39     -20.1480      2.00000
     40     -20.1323      2.00000
     41     -20.1256      2.00000
     42     -20.1134      2.00000
     43     -20.0962      2.00000
     44     -20.0420      2.00000
     45     -20.0286      2.00000
     46     -19.9864      2.00000
     47     -19.9473      2.00000
     48     -19.9390      2.00000
     49     -19.9303      2.00000
     50     -19.9054      2.00000
     51     -19.8798      2.00000
     52     -19.8619      2.00000
     53     -19.8342      2.00000
     54     -19.8275      2.00000
     55     -19.7986      2.00000
     56     -19.7922      2.00000
     57     -19.7686      2.00000
     58     -19.7506      2.00000
     59     -19.7428      2.00000
     60     -19.7181      2.00000
     61     -19.6959      2.00000
     62     -19.6906      2.00000
     63     -19.6759      2.00000
     64     -19.6537      2.00000
     65     -19.6525      2.00000
     66     -19.5810      2.00000
     67     -19.5656      2.00000
     68     -19.5483      2.00000
     69     -19.4243      2.00000
     70     -19.0389      2.00000
     71     -11.6885      2.00000
     72     -11.2652      2.00000
     73     -11.1493      2.00000
     74     -10.9757      2.00000
     75     -10.9158      2.00000
     76     -10.8815      2.00000
     77     -10.8541      2.00000
     78     -10.7637      2.00000
     79     -10.7585      2.00000
     80     -10.6870      2.00000
     81     -10.4725      2.00000
     82     -10.0671      2.00000
     83     -10.0050      2.00000
     84      -9.9747      2.00000
     85      -9.9707      2.00000
     86      -9.9262      2.00000
     87      -9.9070      2.00000
     88      -9.8388      2.00000
     89      -9.8152      2.00000
     90      -9.6876      2.00000
     91      -9.6465      2.00000
     92      -9.5818      2.00000
     93      -9.1161      2.00000
     94      -9.0316      2.00000
     95      -8.9659      2.00000
     96      -8.9353      2.00000
     97      -8.8498      2.00000
     98      -8.8031      2.00000
     99      -8.7962      2.00000
    100      -8.7494      2.00000
    101      -8.7143      2.00000
    102      -8.6493      2.00000
    103      -8.5885      2.00000
    104      -8.4811      2.00000
    105      -8.4353      2.00000
    106      -8.3570      2.00000
    107      -8.2623      2.00000
    108      -8.1709      2.00000
    109      -8.1466      2.00000
    110      -8.1072      2.00000
    111      -8.0915      2.00000
    112      -8.0376      2.00000
    113      -8.0010      2.00000
    114      -7.9907      2.00000
    115      -7.9526      2.00000
    116      -7.9348      2.00000
    117      -7.9273      2.00000
    118      -7.8903      2.00000
    119      -7.8865      2.00000
    120      -7.8703      2.00000
    121      -7.8466      2.00000
    122      -7.7999      2.00000
    123      -7.7782      2.00000
    124      -7.7571      2.00000
    125      -7.7067      2.00000
    126      -7.6735      2.00000
    127      -7.6556      2.00000
    128      -7.6099      2.00000
    129      -7.5961      2.00000
    130      -7.5718      2.00000
    131      -7.5325      2.00000
    132      -7.4861      2.00000
    133      -7.4592      2.00000
    134      -7.4511      2.00000
    135      -7.4141      2.00000
    136      -7.3369      2.00000
    137      -7.3018      2.00000
    138      -7.2692      2.00000
    139      -7.1853      2.00000
    140      -7.1191      2.00000
    141      -6.9099      2.00000
    142      -6.6360      2.00000
    143      -6.1951      2.00000
    144      -5.9800      2.00000
    145      -5.9154      2.00000
    146      -5.7736      2.00000
    147      -5.7526      2.00000
    148      -5.6908      2.00000
    149      -5.6696      2.00000
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    154      -5.4842      2.00000
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    157      -5.4199      2.00000
    158      -5.4148      2.00000
    159      -5.3817      2.00000
    160      -5.3615      2.00000
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    162      -5.3258      2.00000
    163      -5.3151      2.00000
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    188      -4.6700      2.00000
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    190      -4.6336      2.00000
    191      -4.5962      2.00000
    192      -4.5883      2.00000
    193      -4.5505      2.00000
    194      -4.5437      2.00000
    195      -4.5121      2.00000
    196      -4.4979      2.00000
    197      -4.4699      2.00000
    198      -4.4373      2.00000
    199      -4.4138      2.00000
    200      -4.3961      2.00000
    201      -4.3642      2.00000
    202      -4.3509      2.00000
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    206      -4.2613      2.00000
    207      -4.2517      2.00000
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    210      -4.1807      2.00000
    211      -4.1353      2.00000
    212      -4.1322      2.00000
    213      -4.1057      2.00000
    214      -4.0893      2.00000
    215      -4.0458      2.00000
    216      -4.0041      2.00000
    217      -3.9931      2.00000
    218      -3.9530      2.00000
    219      -3.9258      2.00000
    220      -3.9065      2.00000
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    230      -3.7035      2.00000
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    232      -3.6741      2.00000
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    236      -3.5659      2.00000
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    238      -3.5296      2.00000
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    240      -3.4836      2.00000
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    242      -3.4223      2.00000
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    244      -3.3871      2.00000
    245      -3.3621      2.00000
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    250      -3.2559      2.00000
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    253      -3.1964      2.00000
    254      -3.1796      2.00000
    255      -3.1351      2.00000
    256      -3.1210      2.00000
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    258      -3.0831      2.00000
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    260      -3.0464      2.00000
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    262      -3.0091      2.00000
    263      -2.9953      2.00000
    264      -2.9678      2.00000
    265      -2.9571      2.00000
    266      -2.9431      2.00000
    267      -2.8950      2.00000
    268      -2.8481      2.00000
    269      -2.8219      2.00000
    270      -2.7882      2.00000
    271      -2.7809      2.00000
    272      -2.7145      2.00000
    273      -2.6758      2.00000
    274      -2.6409      2.00000
    275      -2.6102      2.00000
    276      -2.5623      2.00000
    277      -2.4994      2.00000
    278      -2.4241      2.00000
    279      -2.4184      2.00000
    280      -1.3876      1.99992
    281       2.5757     -0.00000
    282       3.1326     -0.00000
    283       3.6219     -0.00000
    284       3.9913     -0.00000
    285       4.3999      0.00000
    286       4.4475      0.00000
    287       4.4762      0.00000
    288       4.5899      0.00000
    289       4.6172      0.00000
    290       4.8020      0.00000
    291       4.8572      0.00000
    292       5.0329      0.00000
    293       5.1628      0.00000
    294       5.2073      0.00000
    295       5.2483      0.00000
    296       5.3021      0.00000
    297       5.3436      0.00000
    298       5.3904      0.00000
    299       5.4337      0.00000
    300       5.4915      0.00000
    301       5.5738      0.00000
    302       5.6652      0.00000
    303       5.7031      0.00000
    304       5.7524      0.00000
    305       5.8553      0.00000
    306       5.9097      0.00000
    307       5.9890      0.00000
    308       6.0231      0.00000
    309       6.0779      0.00000
    310       6.1117      0.00000
    311       6.1989      0.00000
    312       6.2309      0.00000
    313       6.2562      0.00000
    314       6.2932      0.00000
    315       6.3519      0.00000
    316       6.3621      0.00000
    317       6.3876      0.00000
    318       6.4251      0.00000
    319       6.4526      0.00000
    320       6.5067      0.00000
    321       6.5527      0.00000
    322       6.5769      0.00000
    323       6.5812      0.00000
    324       6.5986      0.00000
    325       6.6508      0.00000
    326       6.6573      0.00000
    327       6.6819      0.00000
    328       6.7622      0.00000
    329       6.7716      0.00000
    330       6.8131      0.00000
    331       6.8346      0.00000
    332       6.8574      0.00000
    333       6.8760      0.00000
    334       6.8922      0.00000
    335       6.9124      0.00000
    336       6.9248      0.00000
    337       7.0060      0.00000
    338       7.0345      0.00000
    339       7.0874      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.3942      2.00000
      2     -21.9142      2.00000
      3     -21.7753      2.00000
      4     -21.6831      2.00000
      5     -21.6658      2.00000
      6     -21.5571      2.00000
      7     -21.5387      2.00000
      8     -21.4899      2.00000
      9     -21.4063      2.00000
     10     -21.3512      2.00000
     11     -21.3192      2.00000
     12     -21.2998      2.00000
     13     -21.2874      2.00000
     14     -21.2750      2.00000
     15     -21.2568      2.00000
     16     -21.2131      2.00000
     17     -21.1851      2.00000
     18     -21.1168      2.00000
     19     -20.9883      2.00000
     20     -20.9267      2.00000
     21     -20.8271      2.00000
     22     -20.8204      2.00000
     23     -20.7965      2.00000
     24     -20.7797      2.00000
     25     -20.6727      2.00000
     26     -20.6548      2.00000
     27     -20.6140      2.00000
     28     -20.5754      2.00000
     29     -20.5553      2.00000
     30     -20.5271      2.00000
     31     -20.4499      2.00000
     32     -20.4020      2.00000
     33     -20.3789      2.00000
     34     -20.3146      2.00000
     35     -20.2851      2.00000
     36     -20.2622      2.00000
     37     -20.2365      2.00000
     38     -20.2033      2.00000
     39     -20.1978      2.00000
     40     -20.1718      2.00000
     41     -20.1116      2.00000
     42     -20.0772      2.00000
     43     -20.0592      2.00000
     44     -20.0156      2.00000
     45     -20.0057      2.00000
     46     -19.9809      2.00000
     47     -19.9600      2.00000
     48     -19.9533      2.00000
     49     -19.9429      2.00000
     50     -19.9248      2.00000
     51     -19.8919      2.00000
     52     -19.8636      2.00000
     53     -19.8538      2.00000
     54     -19.8276      2.00000
     55     -19.8051      2.00000
     56     -19.7958      2.00000
     57     -19.7622      2.00000
     58     -19.7558      2.00000
     59     -19.7487      2.00000
     60     -19.7361      2.00000
     61     -19.7234      2.00000
     62     -19.7125      2.00000
     63     -19.6913      2.00000
     64     -19.6697      2.00000
     65     -19.6479      2.00000
     66     -19.5720      2.00000
     67     -19.5694      2.00000
     68     -19.5465      2.00000
     69     -19.4241      2.00000
     70     -19.0390      2.00000
     71     -11.4765      2.00000
     72     -11.3486      2.00000
     73     -11.1879      2.00000
     74     -11.0726      2.00000
     75     -10.9550      2.00000
     76     -10.9034      2.00000
     77     -10.6774      2.00000
     78     -10.6289      2.00000
     79     -10.5797      2.00000
     80     -10.5438      2.00000
     81     -10.5310      2.00000
     82     -10.4895      2.00000
     83     -10.4239      2.00000
     84     -10.3189      2.00000
     85      -9.9852      2.00000
     86      -9.9553      2.00000
     87      -9.8504      2.00000
     88      -9.7377      2.00000
     89      -9.6968      2.00000
     90      -9.2842      2.00000
     91      -9.2352      2.00000
     92      -9.2042      2.00000
     93      -9.1796      2.00000
     94      -9.1497      2.00000
     95      -9.1431      2.00000
     96      -9.0890      2.00000
     97      -9.0443      2.00000
     98      -8.9014      2.00000
     99      -8.8320      2.00000
    100      -8.7716      2.00000
    101      -8.7332      2.00000
    102      -8.6601      2.00000
    103      -8.5826      2.00000
    104      -8.5101      2.00000
    105      -8.4425      2.00000
    106      -8.3296      2.00000
    107      -8.2132      2.00000
    108      -8.1922      2.00000
    109      -8.1234      2.00000
    110      -8.0828      2.00000
    111      -8.0518      2.00000
    112      -8.0346      2.00000
    113      -8.0179      2.00000
    114      -7.9925      2.00000
    115      -7.9663      2.00000
    116      -7.9260      2.00000
    117      -7.8993      2.00000
    118      -7.8879      2.00000
    119      -7.8627      2.00000
    120      -7.8608      2.00000
    121      -7.8057      2.00000
    122      -7.7763      2.00000
    123      -7.7434      2.00000
    124      -7.7221      2.00000
    125      -7.7047      2.00000
    126      -7.6784      2.00000
    127      -7.6715      2.00000
    128      -7.6357      2.00000
    129      -7.6130      2.00000
    130      -7.5936      2.00000
    131      -7.5406      2.00000
    132      -7.5111      2.00000
    133      -7.4865      2.00000
    134      -7.4428      2.00000
    135      -7.4205      2.00000
    136      -7.3914      2.00000
    137      -7.3260      2.00000
    138      -7.2922      2.00000
    139      -7.1759      2.00000
    140      -7.0911      2.00000
    141      -6.8941      2.00000
    142      -6.6748      2.00000
    143      -6.1246      2.00000
    144      -5.9993      2.00000
    145      -5.8988      2.00000
    146      -5.7859      2.00000
    147      -5.7316      2.00000
    148      -5.7265      2.00000
    149      -5.6974      2.00000
    150      -5.6336      2.00000
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    152      -5.5778      2.00000
    153      -5.5256      2.00000
    154      -5.5033      2.00000
    155      -5.4809      2.00000
    156      -5.4226      2.00000
    157      -5.3737      2.00000
    158      -5.3607      2.00000
    159      -5.3283      2.00000
    160      -5.3215      2.00000
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    162      -5.2871      2.00000
    163      -5.2571      2.00000
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    166      -5.1816      2.00000
    167      -5.1666      2.00000
    168      -5.1533      2.00000
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    171      -5.0719      2.00000
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    174      -4.9915      2.00000
    175      -4.9887      2.00000
    176      -4.9721      2.00000
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    178      -4.9090      2.00000
    179      -4.8928      2.00000
    180      -4.8445      2.00000
    181      -4.8132      2.00000
    182      -4.7982      2.00000
    183      -4.7653      2.00000
    184      -4.7337      2.00000
    185      -4.7167      2.00000
    186      -4.7129      2.00000
    187      -4.6657      2.00000
    188      -4.6566      2.00000
    189      -4.6180      2.00000
    190      -4.5949      2.00000
    191      -4.5730      2.00000
    192      -4.5594      2.00000
    193      -4.5128      2.00000
    194      -4.4990      2.00000
    195      -4.4897      2.00000
    196      -4.4643      2.00000
    197      -4.4467      2.00000
    198      -4.4225      2.00000
    199      -4.3998      2.00000
    200      -4.3963      2.00000
    201      -4.3571      2.00000
    202      -4.3368      2.00000
    203      -4.3096      2.00000
    204      -4.2999      2.00000
    205      -4.2545      2.00000
    206      -4.2518      2.00000
    207      -4.2223      2.00000
    208      -4.2084      2.00000
    209      -4.1973      2.00000
    210      -4.1583      2.00000
    211      -4.1358      2.00000
    212      -4.1042      2.00000
    213      -4.0890      2.00000
    214      -4.0778      2.00000
    215      -4.0578      2.00000
    216      -4.0374      2.00000
    217      -4.0363      2.00000
    218      -3.9999      2.00000
    219      -3.9471      2.00000
    220      -3.9115      2.00000
    221      -3.8919      2.00000
    222      -3.8537      2.00000
    223      -3.8443      2.00000
    224      -3.8316      2.00000
    225      -3.8225      2.00000
    226      -3.8018      2.00000
    227      -3.7877      2.00000
    228      -3.7696      2.00000
    229      -3.7448      2.00000
    230      -3.7140      2.00000
    231      -3.7000      2.00000
    232      -3.6961      2.00000
    233      -3.6522      2.00000
    234      -3.6258      2.00000
    235      -3.6176      2.00000
    236      -3.5941      2.00000
    237      -3.5704      2.00000
    238      -3.5502      2.00000
    239      -3.5254      2.00000
    240      -3.4893      2.00000
    241      -3.4625      2.00000
    242      -3.4209      2.00000
    243      -3.3936      2.00000
    244      -3.3557      2.00000
    245      -3.3214      2.00000
    246      -3.3182      2.00000
    247      -3.3061      2.00000
    248      -3.2989      2.00000
    249      -3.2832      2.00000
    250      -3.2743      2.00000
    251      -3.2555      2.00000
    252      -3.2122      2.00000
    253      -3.1669      2.00000
    254      -3.1364      2.00000
    255      -3.1201      2.00000
    256      -3.1124      2.00000
    257      -3.1071      2.00000
    258      -3.0679      2.00000
    259      -3.0633      2.00000
    260      -3.0465      2.00000
    261      -3.0301      2.00000
    262      -3.0065      2.00000
    263      -2.9921      2.00000
    264      -2.9756      2.00000
    265      -2.9635      2.00000
    266      -2.9194      2.00000
    267      -2.8809      2.00000
    268      -2.8614      2.00000
    269      -2.8477      2.00000
    270      -2.8070      2.00000
    271      -2.7700      2.00000
    272      -2.7339      2.00000
    273      -2.6495      2.00000
    274      -2.6325      2.00000
    275      -2.6153      2.00000
    276      -2.5813      2.00000
    277      -2.5163      2.00000
    278      -2.4646      2.00000
    279      -2.4245      2.00000
    280      -1.3874      1.99959
    281       2.8701     -0.00000
    282       3.5562     -0.00000
    283       3.6533     -0.00000
    284       3.7164     -0.00000
    285       3.9754     -0.00000
    286       4.1766      0.00000
    287       4.3406      0.00000
    288       4.7271      0.00000
    289       4.7575      0.00000
    290       4.7917      0.00000
    291       4.8108      0.00000
    292       4.8544      0.00000
    293       4.9463      0.00000
    294       5.0653      0.00000
    295       5.1621      0.00000
    296       5.2638      0.00000
    297       5.3712      0.00000
    298       5.4743      0.00000
    299       5.5713      0.00000
    300       5.6472      0.00000
    301       5.6707      0.00000
    302       5.7207      0.00000
    303       5.7738      0.00000
    304       5.7945      0.00000
    305       5.8181      0.00000
    306       5.9140      0.00000
    307       6.0127      0.00000
    308       6.0779      0.00000
    309       6.1126      0.00000
    310       6.1193      0.00000
    311       6.1558      0.00000
    312       6.1826      0.00000
    313       6.2653      0.00000
    314       6.2996      0.00000
    315       6.3096      0.00000
    316       6.3663      0.00000
    317       6.4211      0.00000
    318       6.4518      0.00000
    319       6.5117      0.00000
    320       6.5389      0.00000
    321       6.5643      0.00000
    322       6.5976      0.00000
    323       6.6259      0.00000
    324       6.6750      0.00000
    325       6.7098      0.00000
    326       6.7284      0.00000
    327       6.7535      0.00000
    328       6.7835      0.00000
    329       6.7980      0.00000
    330       6.8222      0.00000
    331       6.8531      0.00000
    332       6.8722      0.00000
    333       6.8863      0.00000
    334       6.9214      0.00000
    335       6.9460      0.00000
    336       6.9649      0.00000
    337       6.9828      0.00000
    338       7.0070      0.00000
    339       7.0750      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.3994      2.00000
      2     -21.8475      2.00000
      3     -21.8053      2.00000
      4     -21.7208      2.00000
      5     -21.6880      2.00000
      6     -21.5514      2.00000
      7     -21.5265      2.00000
      8     -21.4614      2.00000
      9     -21.4146      2.00000
     10     -21.3457      2.00000
     11     -21.3400      2.00000
     12     -21.3130      2.00000
     13     -21.2718      2.00000
     14     -21.2561      2.00000
     15     -21.2414      2.00000
     16     -21.2314      2.00000
     17     -21.2081      2.00000
     18     -21.1083      2.00000
     19     -20.9795      2.00000
     20     -20.9400      2.00000
     21     -20.8615      2.00000
     22     -20.8247      2.00000
     23     -20.7717      2.00000
     24     -20.7455      2.00000
     25     -20.6939      2.00000
     26     -20.6568      2.00000
     27     -20.6090      2.00000
     28     -20.5591      2.00000
     29     -20.5555      2.00000
     30     -20.5219      2.00000
     31     -20.4854      2.00000
     32     -20.4377      2.00000
     33     -20.3663      2.00000
     34     -20.3271      2.00000
     35     -20.2825      2.00000
     36     -20.2345      2.00000
     37     -20.2157      2.00000
     38     -20.2102      2.00000
     39     -20.2041      2.00000
     40     -20.1737      2.00000
     41     -20.1129      2.00000
     42     -20.0896      2.00000
     43     -20.0581      2.00000
     44     -20.0169      2.00000
     45     -20.0048      2.00000
     46     -19.9778      2.00000
     47     -19.9443      2.00000
     48     -19.9421      2.00000
     49     -19.9072      2.00000
     50     -19.8795      2.00000
     51     -19.8747      2.00000
     52     -19.8693      2.00000
     53     -19.8457      2.00000
     54     -19.8278      2.00000
     55     -19.8201      2.00000
     56     -19.8135      2.00000
     57     -19.8026      2.00000
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    303       5.7594      0.00000
    304       5.8349      0.00000
    305       5.9918      0.00000
    306       6.0326      0.00000
    307       6.1366      0.00000
    308       6.1620      0.00000
    309       6.1840      0.00000
    310       6.2671      0.00000
    311       6.2786      0.00000
    312       6.3243      0.00000
    313       6.3416      0.00000
    314       6.3933      0.00000
    315       6.4308      0.00000
    316       6.4821      0.00000
    317       6.4985      0.00000
    318       6.5332      0.00000
    319       6.5520      0.00000
    320       6.5658      0.00000
    321       6.6071      0.00000
    322       6.6398      0.00000
    323       6.6968      0.00000
    324       6.7264      0.00000
    325       6.7389      0.00000
    326       6.7664      0.00000
    327       6.7835      0.00000
    328       6.8082      0.00000
    329       6.8261      0.00000
    330       6.8821      0.00000
    331       6.8894      0.00000
    332       6.9048      0.00000
    333       6.9410      0.00000
    334       6.9533      0.00000
    335       6.9668      0.00000
    336       7.0005      0.00000
    337       7.0081      0.00000
    338       7.0163      0.00000
    339       7.0865      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
 19.206  26.801  -0.002  -0.001  -0.001  -0.004  -0.001  -0.002
 26.801  37.404  -0.003  -0.001  -0.002  -0.005  -0.002  -0.003
 -0.002  -0.003   4.283  -0.000   0.000   7.987  -0.000   0.000
 -0.001  -0.001  -0.000   4.283  -0.000  -0.000   7.987  -0.000
 -0.001  -0.002   0.000  -0.000   4.283   0.000  -0.000   7.987
 -0.004  -0.005   7.987  -0.000   0.000  14.906  -0.001   0.000
 -0.001  -0.002  -0.000   7.987  -0.000  -0.001  14.905  -0.001
 -0.002  -0.003   0.000  -0.000   7.987   0.000  -0.001  14.905
 total augmentation occupancy for first ion, spin component:           1
 13.357  -7.078   0.200   0.015   0.074  -0.082  -0.007  -0.033
 -7.078   3.881  -0.118  -0.009  -0.041   0.047   0.004   0.019
  0.200  -0.118   5.978   0.057  -0.119  -1.968  -0.014   0.046
  0.015  -0.009   0.057   6.441   0.023  -0.014  -2.147  -0.010
  0.074  -0.041  -0.119   0.023   5.975   0.046  -0.010  -1.964
 -0.082   0.047  -1.968  -0.014   0.046   0.667   0.005  -0.017
 -0.007   0.004  -0.014  -2.147  -0.010   0.005   0.736   0.003
 -0.033   0.019   0.046  -0.010  -1.964  -0.017   0.003   0.666


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



  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   483.59719   483.59719   483.59719
  Ewald   57499.60845 57469.02061-69126.77013   -74.56691   413.19944  -140.75702
  Hartree 67464.90926 67184.36475-56866.03411     3.98300   446.50892  -102.33358
  E(xc)   -2610.72976 -2609.27629 -2610.87110     0.51651    -0.21080    -0.20767
  Local  ************************118092.34059    74.17956  -879.78371   219.36807
  n-local  -801.11033  -795.18862  -779.68361   -10.09295    -3.92632    -0.29007
  augment   335.56862   332.27610   329.61302     1.04406     1.65382     1.51062
  Kinetic 10531.07590 10478.94722 10436.38638    14.71944    25.56768    19.61175
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -20.6353981    -24.5684456    -41.4217763      9.7827046      3.0090273     -3.0979025
  in kB      -14.8624729    -17.6952175    -29.8336879      7.0459112      2.1672267     -2.2312384
  external PRESSURE =     -20.7971261 kB  Pullay stress =       0.0000000 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     2224.50
      direct lattice vectors                 reciprocal lattice vectors
     9.744320000  0.000000000  0.000000000     0.102623888  0.000000000  0.000000000
     0.000000000  9.744320000  0.000000000     0.000000000  0.102623888  0.000000000
     0.000000000  0.000000000 23.427680000     0.000000000  0.000000000  0.042684551

  length of vectors
     9.744320000  9.744320000 23.427680000     0.102623888  0.102623888  0.042684551


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.489E+01 0.111E+02 0.735E+02   -.444E+01 -.102E+02 -.733E+02   -.444E+00 -.743E+00 -.616E-01   -.498E-04 -.122E-03 -.924E-04
   0.228E+01 0.781E+01 0.231E+03   -.244E+01 -.760E+01 -.231E+03   0.784E-01 -.258E+00 -.323E+00   0.164E-05 -.400E-04 0.108E-03
   0.429E+02 0.563E+02 -.459E+03   -.430E+02 -.573E+02 0.459E+03   0.149E+00 0.101E+01 0.347E+00   -.203E-04 -.196E-03 0.469E-03
   0.247E+01 -.906E+01 0.508E+03   -.280E+01 0.117E+02 -.509E+03   0.320E+00 -.269E+01 0.145E+01   0.447E-04 -.837E-04 0.248E-04
   0.192E+02 0.770E+00 -.771E+02   -.163E+02 0.662E+00 0.777E+02   -.300E+01 -.908E+00 -.123E+01   -.932E-04 -.764E-04 -.164E-03
   0.812E+01 0.292E+00 0.375E+03   -.795E+01 -.110E+00 -.375E+03   -.188E+00 -.169E+00 0.276E+00   -.326E-04 -.583E-04 0.199E-03
   -.807E+01 0.684E+01 -.214E+03   0.145E+01 -.378E+01 0.215E+03   0.662E+01 -.308E+01 -.117E+01   0.560E-04 -.137E-03 0.119E-03
   -.261E+00 -.207E+00 0.744E+02   0.124E+00 -.282E-01 -.741E+02   0.225E-01 -.658E-02 -.407E-02   -.354E-04 0.104E-03 -.923E-04
   -.388E+00 0.559E+01 0.227E+03   0.253E+00 -.524E+01 -.227E+03   0.104E+00 -.347E+00 -.279E+00   0.116E-04 0.409E-04 0.963E-04
   0.265E+02 -.648E+02 -.450E+03   -.276E+02 0.638E+02 0.450E+03   0.145E+01 0.993E+00 0.554E+00   -.573E-05 0.184E-03 0.572E-03
   0.328E+01 -.146E+02 0.509E+03   -.351E+01 0.172E+02 -.510E+03   0.231E+00 -.261E+01 0.161E+01   0.505E-04 0.393E-04 -.907E-04
   0.103E+02 0.311E+01 -.103E+03   -.974E+01 -.350E+01 0.102E+03   -.191E+00 0.222E+00 0.795E+00   -.869E-04 0.636E-04 -.453E-04
   0.660E+01 -.219E+01 0.373E+03   -.654E+01 0.218E+01 -.374E+03   -.761E-01 -.191E-01 0.360E+00   -.353E-04 0.616E-04 0.194E-03
   0.657E+00 0.195E+02 -.272E+03   -.373E+00 -.186E+02 0.274E+03   -.289E+00 -.862E+00 -.130E+01   -.224E-05 0.140E-03 0.127E-03
   -.410E+01 -.162E+01 0.812E+02   0.417E+01 0.118E+01 -.816E+02   -.356E-01 0.407E+00 0.251E+00   0.462E-04 -.126E-03 -.614E-04
   -.646E+01 0.634E+01 0.227E+03   0.646E+01 -.605E+01 -.227E+03   0.664E-01 -.318E+00 0.234E+00   -.183E-04 -.197E-04 0.142E-03
   -.454E+02 0.868E+02 -.495E+03   0.426E+02 -.828E+02 0.493E+03   0.281E+01 -.394E+01 0.251E+01   0.463E-05 -.174E-03 0.259E-03
   -.601E+01 -.430E+01 0.511E+03   0.561E+01 0.709E+01 -.513E+03   0.439E+00 -.280E+01 0.155E+01   -.200E-04 -.879E-04 0.135E-03
   0.536E+00 -.172E+02 -.654E+02   -.130E+01 0.184E+02 0.649E+02   0.494E+00 -.340E+00 0.288E+00   0.103E-03 -.552E-04 -.155E-03
   -.123E+01 0.713E+00 0.381E+03   0.128E+01 -.686E+00 -.380E+03   -.308E-01 0.375E-01 -.349E+00   0.235E-04 -.715E-04 0.226E-03
   -.107E+02 -.242E+02 -.230E+03   0.135E+02 0.238E+02 0.229E+03   -.271E+01 0.450E+00 0.156E+01   -.183E-04 -.101E-03 0.755E-04
   -.268E+01 -.851E+01 0.743E+02   0.251E+01 0.752E+01 -.739E+02   0.118E+00 0.916E+00 -.207E+00   0.477E-04 0.135E-03 -.659E-04
   0.474E-01 0.452E+01 0.232E+03   0.336E+00 -.430E+01 -.232E+03   -.307E+00 -.206E+00 0.225E+00   -.195E-04 0.403E-04 0.133E-03
   -.380E+02 -.690E+02 -.478E+03   0.335E+02 0.707E+02 0.482E+03   0.451E+01 -.163E+01 -.358E+01   0.313E-04 0.195E-03 0.510E-03
   -.677E+01 -.682E+01 0.512E+03   0.624E+01 0.961E+01 -.513E+03   0.581E+00 -.280E+01 0.158E+01   -.139E-04 0.644E-04 0.383E-04
   -.355E+01 0.436E+01 -.104E+03   0.251E+01 -.587E+01 0.102E+03   0.142E+01 0.856E+00 0.239E+01   0.959E-04 0.212E-04 -.748E-04
   -.262E+01 -.644E+01 0.385E+03   0.241E+01 0.607E+01 -.385E+03   0.220E+00 0.366E+00 -.758E-01   0.218E-04 0.813E-04 0.230E-03
   -.238E+02 0.133E+02 -.281E+03   0.213E+02 -.143E+02 0.280E+03   0.253E+01 0.102E+01 0.860E+00   -.198E-04 0.754E-04 0.130E-03
   -.233E+02 0.234E+02 -.559E+03   0.265E+02 -.227E+02 0.556E+03   -.317E+01 -.755E+00 0.227E+01   0.192E-04 0.472E-04 0.522E-03
   -.670E+01 0.618E+02 -.575E+03   0.432E+01 -.610E+02 0.572E+03   0.234E+01 -.865E+00 0.295E+01   -.466E-04 -.178E-03 0.477E-03
   0.338E+02 -.182E+02 -.560E+03   -.294E+02 0.194E+02 0.560E+03   -.601E+01 -.658E+00 -.660E+00   -.661E-04 0.145E-03 0.568E-03
   0.769E+02 -.486E+02 0.902E+03   -.967E+02 0.417E+02 -.928E+03   0.198E+02 0.691E+01 0.256E+02   0.158E-03 -.140E-03 -.263E-03
   0.524E+02 -.248E+02 -.116E+03   -.628E+02 0.370E+02 0.128E+03   0.102E+02 -.122E+02 -.129E+02   -.112E-03 -.133E-03 -.207E-03
   0.108E+03 0.537E+01 0.457E+03   -.132E+03 -.709E+01 -.457E+03   0.240E+02 0.173E+01 -.287E+00   0.564E-05 -.745E-04 0.285E-03
   0.941E+02 0.974E+02 -.347E+03   -.105E+03 -.107E+03 0.328E+03   0.109E+02 0.956E+01 0.187E+02   0.313E-04 -.301E-03 0.341E-03
   -.377E+02 0.793E+02 0.863E+03   0.311E+02 -.108E+03 -.848E+03   0.655E+01 0.291E+02 -.145E+02   -.808E-05 -.198E-03 -.208E-03
   -.615E+02 -.286E+02 0.700E+02   0.799E+02 0.382E+02 -.790E+02   -.184E+02 -.981E+01 0.890E+01   -.147E-03 -.192E-03 -.259E-03
   -.858E+02 0.651E+01 0.447E+03   0.107E+03 -.908E+01 -.447E+03   -.211E+02 0.250E+01 -.103E+00   -.289E-04 -.714E-04 0.315E-03
   0.246E+02 -.270E+02 -.621E+03   -.158E+02 0.145E+02 0.637E+03   -.879E+01 0.125E+02 -.161E+02   0.207E-04 0.537E-04 0.500E-03
   0.166E+02 0.975E+02 0.708E+03   -.203E+02 -.120E+03 -.712E+03   0.370E+01 0.230E+02 0.433E+01   -.562E-04 -.289E-04 0.358E-03
   0.624E+02 -.101E+02 -.919E+02   -.763E+02 0.748E+01 0.765E+02   0.135E+02 0.195E+01 0.166E+02   0.140E-03 -.120E-03 -.242E-03
   0.167E+02 -.936E+02 0.640E+03   -.185E+02 0.115E+03 -.636E+03   0.175E+01 -.212E+02 -.446E+01   -.671E-04 -.925E-04 0.263E-03
   0.472E+02 -.917E+02 -.324E+03   -.516E+02 0.110E+03 0.340E+03   0.450E+01 -.181E+02 -.158E+02   -.228E-04 -.169E-03 -.139E-03
   -.214E+02 0.978E+02 0.159E+03   0.282E+02 -.119E+03 -.150E+03   -.678E+01 0.217E+02 -.902E+01   -.121E-04 -.374E-04 -.487E-04
   0.792E+02 0.866E+02 -.868E+03   -.820E+02 -.710E+02 0.899E+03   0.280E+01 -.156E+02 -.313E+02   0.153E-03 -.366E-03 0.783E-03
   -.254E+02 -.454E+02 0.303E+03   0.319E+02 0.586E+02 -.313E+03   -.655E+01 -.131E+02 0.106E+02   -.582E-04 -.146E-03 0.885E-04
   -.553E+02 0.109E+03 -.953E+03   0.595E+02 -.117E+03 0.976E+03   -.423E+01 0.747E+01 -.225E+02   0.631E-04 -.116E-03 0.566E-03
   0.902E+02 -.464E+02 0.891E+03   -.116E+03 0.420E+02 -.912E+03   0.262E+02 0.445E+01 0.204E+02   0.262E-03 -.952E-04 0.378E-04
   0.737E+02 -.458E+02 -.688E+02   -.890E+02 0.549E+02 0.781E+02   0.150E+02 -.895E+01 -.990E+01   -.611E-04 0.820E-04 -.286E-03
   0.103E+03 -.267E+00 0.455E+03   -.127E+03 -.120E+01 -.454E+03   0.241E+02 0.152E+01 -.477E+00   0.275E-04 0.123E-03 0.307E-03
   -.651E+02 -.122E+02 -.444E+03   0.820E+02 -.990E-01 0.432E+03   -.169E+02 0.122E+02 0.118E+02   -.174E-04 0.390E-03 0.368E-03
   -.455E+02 0.853E+02 0.859E+03   0.397E+02 -.114E+03 -.843E+03   0.583E+01 0.288E+02 -.159E+02   0.411E-04 0.220E-03 -.370E-03
   -.517E+02 -.410E+02 0.583E+02   0.663E+02 0.515E+02 -.693E+02   -.146E+02 -.104E+02 0.109E+02   -.105E-03 0.186E-03 -.112E-03
   -.893E+02 0.389E+01 0.446E+03   0.111E+03 -.561E+01 -.446E+03   -.219E+02 0.170E+01 -.226E+00   -.369E-04 0.168E-04 0.352E-03
   -.687E+02 0.785E+02 -.699E+03   0.895E+02 -.861E+02 0.716E+03   -.207E+02 0.757E+01 -.166E+02   -.818E-04 -.148E-04 0.508E-03
   0.982E+01 0.949E+02 0.693E+03   -.120E+02 -.118E+03 -.695E+03   0.225E+01 0.232E+02 0.244E+01   -.723E-04 0.202E-03 0.303E-03
   0.468E+02 0.319E+02 -.146E+03   -.585E+02 -.360E+02 0.128E+03   0.119E+02 0.409E+01 0.172E+02   0.895E-04 0.137E-03 -.915E-04
   0.183E+02 -.986E+02 0.647E+03   -.200E+02 0.120E+03 -.643E+03   0.163E+01 -.211E+02 -.379E+01   -.790E-04 0.539E-04 0.190E-03
   0.577E+02 0.125E+02 -.405E+03   -.694E+02 -.108E+02 0.421E+03   0.117E+02 -.170E+01 -.167E+02   -.370E-04 0.130E-03 0.101E-04
   -.357E+02 0.763E+02 0.131E+03   0.451E+02 -.955E+02 -.117E+03   -.933E+01 0.192E+02 -.133E+02   -.910E-05 0.130E-03 -.135E-03
   -.411E+02 -.395E+02 0.345E+03   0.519E+02 0.500E+02 -.361E+03   -.109E+02 -.104E+02 0.158E+02   -.623E-04 0.579E-04 0.150E-03
   -.851E+02 -.514E+02 -.957E+03   0.932E+02 0.580E+02 0.982E+03   -.802E+01 -.662E+01 -.248E+02   0.115E-03 0.291E-03 0.915E-03
   0.681E+02 -.483E+02 0.908E+03   -.895E+02 0.416E+02 -.933E+03   0.214E+02 0.665E+01 0.248E+02   -.261E-04 -.107E-03 -.868E-04
   0.528E+02 -.168E+02 -.117E+03   -.659E+02 0.305E+02 0.132E+03   0.132E+02 -.138E+02 -.144E+02   0.157E-03 -.189E-03 -.254E-03
   0.600E+02 0.410E+02 0.544E+03   -.762E+02 -.518E+02 -.556E+03   0.162E+02 0.108E+02 0.121E+02   0.548E-04 -.604E-04 0.415E-03
   -.207E+02 0.108E+03 -.354E+03   0.102E+02 -.122E+03 0.336E+03   0.104E+02 0.140E+02 0.185E+02   0.938E-04 -.331E-03 0.125E-03
   -.579E+02 0.821E+02 0.856E+03   0.546E+02 -.111E+03 -.840E+03   0.332E+01 0.289E+02 -.167E+02   0.541E-04 -.237E-03 0.333E-04
   -.790E+02 -.458E+02 0.116E+03   0.971E+02 0.572E+02 -.130E+03   -.180E+02 -.115E+02 0.136E+02   0.271E-04 -.169E-03 -.226E-03
   -.327E+02 0.437E+02 0.344E+03   0.398E+02 -.561E+02 -.328E+03   -.715E+01 0.123E+02 -.156E+02   -.287E-04 -.704E-04 0.222E-03
   -.783E+02 -.102E+03 -.499E+03   0.894E+02 0.126E+03 0.493E+03   -.111E+02 -.233E+02 0.622E+01   -.868E-04 -.316E-04 0.445E-03
   0.177E+00 0.701E+02 0.696E+03   0.253E+00 -.869E+02 -.700E+03   -.372E+00 0.168E+02 0.363E+01   0.903E-04 -.802E-04 0.298E-03
   0.862E+01 0.632E+02 -.129E+03   -.130E+02 -.794E+02 0.115E+03   0.546E+01 0.158E+02 0.124E+02   -.151E-03 -.145E-03 -.824E-04
   0.542E+01 -.822E+02 0.642E+03   -.824E+01 0.102E+03 -.638E+03   0.277E+01 -.197E+02 -.492E+01   0.171E-04 -.132E-03 0.420E-03
   -.894E+01 -.144E+03 -.321E+03   0.149E+01 0.165E+03 0.335E+03   0.747E+01 -.209E+02 -.136E+02   0.123E-03 -.631E-04 -.146E-03
   -.313E+02 0.591E+02 0.146E+03   0.364E+02 -.742E+02 -.134E+03   -.528E+01 0.152E+02 -.118E+02   -.118E-04 -.625E-04 0.342E-04
   0.134E+02 0.207E+03 -.910E+03   -.196E+02 -.230E+03 0.926E+03   0.626E+01 0.239E+02 -.156E+02   -.994E-04 -.279E-03 0.599E-03
   -.147E+02 -.615E+02 0.290E+03   0.181E+02 0.778E+02 -.299E+03   -.333E+01 -.163E+02 0.904E+01   0.501E-04 -.141E-03 0.820E-04
   0.736E+02 0.108E+03 -.100E+04   -.870E+02 -.109E+03 0.103E+04   0.133E+02 0.115E+01 -.295E+02   -.436E-04 -.370E-03 0.986E-03
   0.701E+02 -.465E+02 0.905E+03   -.923E+02 0.407E+02 -.928E+03   0.222E+02 0.588E+01 0.239E+02   -.602E-04 -.152E-03 0.233E-03
   0.463E+02 -.593E+02 -.112E+03   -.574E+02 0.715E+02 0.127E+03   0.110E+02 -.121E+02 -.154E+02   0.184E-03 0.146E-03 -.345E-03
   0.623E+02 0.448E+02 0.563E+03   -.782E+02 -.567E+02 -.577E+03   0.159E+02 0.120E+02 0.140E+02   0.561E-04 0.108E-03 0.454E-03
   -.313E+02 0.560E+01 -.494E+03   0.357E+02 -.210E+02 0.484E+03   -.442E+01 0.154E+02 0.106E+02   -.304E-04 0.259E-03 0.436E-03
   -.556E+02 0.824E+02 0.856E+03   0.512E+02 -.111E+03 -.839E+03   0.441E+01 0.289E+02 -.166E+02   -.153E-04 0.228E-03 -.252E-04
   -.600E+02 -.361E+02 0.802E+02   0.751E+02 0.481E+02 -.932E+02   -.151E+02 -.119E+02 0.129E+02   0.247E-04 0.159E-03 -.537E-04
   -.508E+02 0.348E+02 0.358E+03   0.614E+02 -.466E+02 -.345E+03   -.106E+02 0.118E+02 -.133E+02   -.183E-04 0.726E-04 0.292E-03
   -.105E+03 0.571E+02 -.652E+03   0.123E+03 -.651E+02 0.660E+03   -.182E+02 0.802E+01 -.779E+01   -.465E-05 -.145E-03 0.300E-03
   0.469E+01 0.491E+02 0.701E+03   -.475E+01 -.641E+02 -.705E+03   0.125E+00 0.150E+02 0.386E+01   0.103E-03 0.203E-03 0.212E-03
   0.443E+02 0.623E+02 -.179E+03   -.579E+02 -.764E+02 0.164E+03   0.129E+02 0.146E+02 0.173E+02   -.845E-04 0.197E-03 -.141E-03
   0.110E+01 -.922E+02 0.655E+03   -.327E+01 0.113E+03 -.651E+03   0.211E+01 -.205E+02 -.392E+01   0.347E-04 0.781E-04 0.331E-03
   0.256E+02 0.176E+02 -.390E+03   -.358E+02 -.112E+02 0.402E+03   0.102E+02 -.632E+01 -.123E+02   0.113E-03 0.363E-04 -.367E-04
   -.360E+02 0.227E+02 0.127E+03   0.458E+02 -.302E+02 -.112E+03   -.977E+01 0.743E+01 -.144E+02   -.363E-04 0.128E-03 -.144E-04
   0.388E+02 -.929E+02 -.622E+03   -.490E+02 0.927E+02 0.598E+03   0.103E+02 0.261E+00 0.235E+02   0.788E-04 0.359E-03 0.811E-03
   -.232E+02 -.528E+02 0.301E+03   0.288E+02 0.659E+02 -.312E+03   -.563E+01 -.131E+02 0.114E+02   0.450E-04 0.966E-04 0.152E-03
   0.821E+02 -.136E+03 -.876E+03   -.920E+02 0.149E+03 0.895E+03   0.111E+02 -.137E+02 -.188E+02   -.199E-03 0.371E-03 0.105E-02
   -.110E+02 0.911E+02 -.955E+03   0.174E+02 -.964E+02 0.974E+03   -.651E+01 0.519E+01 -.187E+02   -.184E-03 -.460E-04 0.912E-03
   0.136E+01 0.127E+02 -.479E+03   -.238E+02 0.716E+01 0.471E+03   0.224E+02 -.198E+02 0.788E+01   0.271E-04 -.239E-03 0.380E-03
   -.775E+02 -.158E+03 -.950E+03   0.104E+03 0.150E+03 0.978E+03   -.263E+02 0.722E+01 -.280E+02   0.256E-04 -.252E-04 0.643E-03
   -.906E+02 0.102E+02 -.931E+03   0.111E+03 0.214E+02 0.941E+03   -.207E+02 -.315E+02 -.102E+02   0.495E-05 -.765E-05 0.116E-02
   0.957E+02 -.152E+03 -.706E+03   -.111E+03 0.175E+03 0.679E+03   0.155E+02 -.230E+02 0.269E+02   0.554E-04 0.332E-03 0.101E-02
   -.184E+02 -.329E+02 -.918E+03   -.947E+01 0.428E+02 0.938E+03   0.272E+02 -.938E+01 -.188E+02   -.300E-03 0.255E-03 0.611E-03
   0.916E+02 -.952E+02 -.666E+03   -.115E+03 0.113E+03 0.698E+03   0.226E+02 -.171E+02 -.317E+02   -.572E-03 0.449E-03 0.550E-03
   -.120E+02 -.497E+02 0.133E+03   0.142E+02 0.565E+02 -.133E+03   -.212E+01 -.686E+01 -.533E+00   0.153E-04 -.118E-04 -.426E-04
   -.436E+02 -.177E+02 0.210E+03   0.474E+02 0.199E+02 -.217E+03   -.382E+01 -.226E+01 0.708E+01   -.230E-04 -.483E-04 -.430E-04
   -.196E+02 -.466E+02 0.140E+03   0.227E+02 0.531E+02 -.140E+03   -.307E+01 -.656E+01 0.130E+00   0.268E-04 0.225E-04 -.258E-04
   -.430E+02 -.137E+02 0.210E+03   0.467E+02 0.156E+02 -.217E+03   -.373E+01 -.196E+01 0.721E+01   -.226E-04 0.237E-04 -.828E-04
   -.145E+02 -.493E+02 0.135E+03   0.168E+02 0.561E+02 -.134E+03   -.229E+01 -.675E+01 -.476E+00   -.277E-05 -.177E-04 -.158E-04
   -.410E+02 -.153E+02 0.212E+03   0.443E+02 0.174E+02 -.219E+03   -.327E+01 -.211E+01 0.739E+01   -.856E-05 -.568E-04 0.538E-05
   -.170E+02 -.484E+02 0.136E+03   0.196E+02 0.551E+02 -.135E+03   -.259E+01 -.670E+01 -.326E+00   -.184E-04 0.745E-05 0.120E-04
   -.419E+02 -.147E+02 0.211E+03   0.453E+02 0.167E+02 -.219E+03   -.338E+01 -.199E+01 0.737E+01   -.149E-04 0.350E-04 -.295E-04
   -.349E+02 0.379E+02 -.269E+02   0.407E+02 -.408E+02 0.225E+02   -.583E+01 0.288E+01 0.437E+01   -.113E-04 -.308E-04 0.465E-04
   0.461E+02 0.540E+02 -.967E+02   -.519E+02 -.586E+02 0.933E+02   0.583E+01 0.460E+01 0.334E+01   0.256E-04 -.294E-04 0.112E-03
   0.476E+02 -.762E+02 -.145E+03   -.525E+02 0.829E+02 0.145E+03   0.499E+01 -.662E+01 0.538E+00   0.232E-04 -.672E-04 0.113E-03
   -.264E+02 0.752E+02 -.164E+03   0.291E+02 -.830E+02 0.164E+03   -.262E+01 0.772E+01 -.562E+00   0.229E-04 -.255E-04 0.188E-03
   0.285E+02 -.218E+01 -.206E+03   -.320E+02 -.390E+00 0.213E+03   0.351E+01 0.257E+01 -.705E+01   -.564E-05 0.411E-04 0.235E-03
   -.872E+02 0.529E+01 -.169E+03   0.957E+02 -.585E+01 0.172E+03   -.809E+01 0.530E+00 -.312E+01   -.832E-05 0.507E-04 0.570E-04
   -.550E+02 0.237E+02 -.126E+03   0.609E+02 -.270E+02 0.126E+03   -.670E+01 0.365E+01 -.152E+01   -.103E-03 0.581E-04 0.481E-04
   0.409E+02 -.258E+02 -.597E+02   -.421E+02 0.258E+02 0.544E+02   0.252E+01 -.574E+00 0.681E+01   -.484E-04 0.581E-04 0.163E-03
 -----------------------------------------------------------------------------------------------
   -.131E+03 -.231E+02 0.101E+03   -.831E-12 0.529E-12 -.581E-11   0.131E+03 0.231E+02 -.101E+03   -.680E-03 0.929E-04 0.213E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.25824      1.24101      9.03691         0.007378      0.081071      0.095042
      3.65212      1.18156      7.18930        -0.085933     -0.052730     -0.063021
      2.94981      0.85480     14.25872        -0.005934     -0.000055      0.005594
      0.98910      3.84707      3.50002        -0.007060     -0.018715     -0.016326
      0.92085      3.69558     10.83033        -0.077247      0.524824     -0.602141
      3.43530      3.58730      5.34971        -0.010762      0.011980     -0.066244
      3.37168      3.35440     12.55875        -0.007428     -0.027605     -0.040207
      1.26609      6.12413      8.94221        -0.115327     -0.241905      0.254468
      3.70954      6.05660      7.17783        -0.031633      0.002762      0.054400
      3.19322      5.73991     14.45873         0.346465     -0.050403      0.334330
      1.11662      8.70475      3.42756         0.000398     -0.008283     -0.024460
      0.87078      8.50959     10.85368         0.343557     -0.170463     -0.055625
      3.51474      8.46827      5.34655        -0.020217     -0.031090     -0.075591
      3.38250      8.17119     12.63142        -0.005547      0.043420     -0.010724
      6.09869      1.66134      9.05363         0.036620     -0.034169     -0.215598
      8.48284      0.93746      7.21389         0.072962     -0.033162     -0.096752
      7.93858      1.17771     14.44985        -0.006447      0.005157      0.001335
      5.82459      3.56938      3.47336         0.043942     -0.009243      0.005090
      5.85726      4.11193     10.79327        -0.271589      0.843261     -0.168079
      8.26296      3.36034      5.36980         0.009915      0.065121     -0.070377
      8.18629      3.43264     12.55474         0.020504     -0.005702     -0.012566
      6.17059      6.58832      9.01652        -0.060899     -0.077654      0.119486
      8.54518      5.86533      7.14066         0.075427      0.017127      0.031171
      7.95655      6.37844     15.22425         0.093644      0.052860      0.008186
      5.89578      8.44666      3.45139         0.049087     -0.007193      0.021505
      5.76001      8.98597     10.84576         0.376222     -0.659856      0.569357
      8.36136      8.25931      5.29831         0.011736      0.002466     -0.089487
      8.21327      8.32810     12.75598         0.025567      0.010827     -0.028838
      9.40226      3.75613     15.25983         0.012418     -0.012742     -0.024582
      5.29736      2.11996     15.17842        -0.040227     -0.159293     -0.086166
      5.51834      5.01594     16.27725        -1.644126      0.595418     -1.093406
      0.70693      0.14143      2.41478        -0.017238     -0.013233      0.015806
      0.80354      0.27316     10.26625        -0.114827      0.004024     -0.060172
      2.94701      2.33916      6.28181         0.005409      0.012404      0.026928
      2.89442      1.81135     12.93033         0.022931     -0.015440     -0.030874
      1.51405      2.61122      2.51433         0.001474      0.035832      0.005104
      1.53129      2.68814      9.71572        -0.028456     -0.180826     -0.079289
      4.08418      4.76374      6.26957         0.020597     -0.072911     -0.015344
      3.51085      4.24163     13.92596        -0.016132     -0.008349     -0.006997
      4.54227      3.00340      4.30632         0.037399     -0.019865      0.001884
      4.37915      3.64663     11.25426        -0.486690     -0.691669      1.151863
      2.17960      4.23687      4.54798        -0.042374      0.020633      0.011330
      1.95169      3.96970     12.01581         0.004029     -0.002972      0.007767
      2.61443      0.67776      8.34077         0.033833     -0.005467     -0.024384
      1.48634      0.65617     14.94598        -0.014338      0.013295      0.014300
      0.14594      1.40314      7.86828        -0.042871      0.026189     -0.034477
      8.74900      2.22575     15.43137        -0.014423      0.022476      0.005371
      0.50429      5.06347      2.56386        -0.009151     -0.014862      0.016319
      0.70026      5.12930     10.09721        -0.305487      0.192439     -0.515972
      3.01379      7.22496      6.27768        -0.012883      0.055422     -0.016986
      3.70115      6.70389     13.23302         0.000032     -0.054552      0.067473
      1.62502      7.42434      2.49227         0.004487      0.004118      0.017366
      1.41301      7.57706      9.64875        -0.034958      0.132770      0.032133
      4.11910      9.66193      6.27926         0.020851     -0.028385      0.016454
      3.68503      9.21071     13.84648         0.010063     -0.004491     -0.020654
      4.65353      7.88023      4.34164         0.020266      0.004525      0.022140
      4.29534      8.47306     11.32413         0.171626     -0.014269     -0.041296
      2.28489      9.10392      4.49575        -0.016314      0.025948      0.025448
      1.83414      8.39780     12.16703         0.000128     -0.001355      0.006507
      2.70938      5.61923      8.39061         0.074181      0.020864     -0.081425
      0.28934      6.25201      7.65414        -0.021141      0.066457     -0.091676
      8.91871      5.19652     15.92330         0.031703     -0.043024      0.091768
      5.44646      9.61874      2.44216         0.012037     -0.009205      0.006870
      5.61774      0.77526     10.33697         0.070600     -0.051450      0.253100
      7.97477      1.89250      6.00260        -0.027100      0.028660      0.031841
      7.65943      1.95387     13.03135         0.007263      0.011600     -0.012062
      6.34807      2.30089      2.53032        -0.008921      0.024668      0.000287
      6.42912      3.15709      9.60395         0.087590     -0.057135      0.191001
      8.57548      4.32833      6.63677        -0.011865     -0.091446     -0.041357
      9.02587      4.15377     13.72280        -0.002019     -0.000230     -0.028462
      9.51132      3.20221      4.34874         0.057001     -0.030770     -0.005298
      9.23204      3.17467     11.40587         1.080875     -0.336693     -1.731918
      6.98899      3.94268      4.55149        -0.050007      0.013941      0.004631
      6.89211      4.23471     12.04867         0.011173      0.015767      0.000498
      7.40348      0.94330      8.42361        -0.095285      0.024211      0.077206
      6.50520      0.97147     15.23808         0.026979     -0.017772      0.003839
      4.96210      1.80524      7.91040         0.073416      0.016944      0.086835
      3.83600      1.49263     15.49587        -0.050170     -0.026811     -0.000826
      5.40975      4.75821      2.47045        -0.008420      0.001038     -0.016818
      5.73783      5.63544     10.25661        -0.185923      0.058980     -0.330569
      8.05979      6.77225      5.88408        -0.033481      0.045062     -0.001245
      8.21155      6.98399     13.70310         0.015647      0.024041     -0.053971
      6.38818      7.16377      2.51243         0.009608      0.014690      0.006170
      6.32809      8.08806      9.62085        -0.015381      0.123661     -0.056274
      8.67768      9.19784      6.59030         0.011302     -0.026554      0.011945
      8.64488      9.52404     13.90937        -0.000607      0.007283      0.004094
      9.60864      8.12604      4.27782         0.065307     -0.025467      0.014048
      9.13650      8.06737     11.37972        -0.710621      0.429066      1.660615
      7.09137      8.85605      4.48321        -0.056268      0.037252     -0.007137
      6.76754      8.81936     12.15824        -0.001557     -0.002345      0.001745
      7.57319      6.05444      8.42243        -0.020946     -0.006431     -0.009661
      6.49506      5.67125     15.16268         0.137471      0.063234     -0.431043
      5.07830      6.63346      7.82361         0.007967      0.021438     -0.051119
      4.02564      5.76048     15.89627         1.277430     -0.700345      0.490084
      5.56480      3.38526     16.14889        -0.028610     -0.167657     -0.090494
      5.25013      2.54276     13.58096        -0.008195      0.021744     -0.079332
      8.05591      7.56104     16.35207         0.012345      0.011278      0.012523
      1.17722      3.57973     15.80341         0.017699     -0.001377      0.011626
      1.66886      6.24969     14.76689         0.141807     -0.007015      0.014146
      5.96928      5.33825     17.78533        -0.690862      0.473568      0.768466
      3.50249      6.79288     18.70790        -0.563710      0.282340     -0.275348
      1.01464      1.08523      2.51103         0.002851     -0.016613     -0.011873
      1.95568      2.89529      1.69761         0.007105     -0.015286     -0.002617
      0.94436      5.95778      2.56480         0.010326      0.011772     -0.009863
      2.05618      7.67303      1.65822        -0.000440     -0.015196      0.003999
      5.78160      0.81113      2.52924         0.002123     -0.015535     -0.025879
      6.72430      2.56641      1.67514         0.000586     -0.012026      0.006809
      5.78424      5.68039      2.53562         0.012852      0.019351     -0.008195
      6.77779      7.41649      1.65929         0.004583     -0.017363      0.008628
      5.99314      2.17199     13.05411         0.023281     -0.001256     -0.019591
      0.80092      0.10463     14.52066        -0.003677     -0.000389     -0.001326
      7.46267      8.32480     16.25854         0.006246      0.008861      0.017349
      1.46905      2.64714     15.85686         0.009711      0.000922      0.005253
      1.27825      5.93312     15.60074        -0.005476      0.002303      0.044082
      6.87226      5.26890     18.10326         0.425346     -0.037052      0.000915
      4.36013      6.31883     18.85356        -0.783387      0.337696     -1.077621
      3.19466      6.84721     17.74896         1.317206     -0.563712      1.465102
 -----------------------------------------------------------------------------------
    total drift:                                0.089321      0.006642      0.011489


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -846.9303624097 eV

  energy  without entropy=     -846.9419582503  energy(sigma->0) =     -846.93422769
 


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




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



volume of typ            1:     8.0 %

volume of typ            2:     5.1 %

volume of typ            3:     0.1 %
 
total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.618   0.980   0.516   2.115
    2        0.619   0.978   0.513   2.110
    3        0.631   0.983   0.500   2.114
    4        0.627   0.982   0.503   2.113
    5        0.624   0.998   0.531   2.153
    6        0.619   0.975   0.509   2.103
    7        0.605   0.925   0.472   2.002
    8        0.620   0.983   0.518   2.121
    9        0.619   0.978   0.513   2.111
   10        0.624   0.966   0.488   2.078
   11        0.627   0.983   0.505   2.115
   12        0.620   0.982   0.516   2.117
   13        0.619   0.975   0.508   2.102
   14        0.623   0.985   0.516   2.124
   15        0.620   0.983   0.518   2.121
   16        0.618   0.984   0.522   2.123
   17        0.620   0.952   0.477   2.049
   18        0.629   0.982   0.501   2.112
   19        0.622   0.986   0.518   2.126
   20        0.617   0.981   0.519   2.118
   21        0.636   1.031   0.557   2.225
   22        0.619   0.988   0.526   2.134
   23        0.621   0.989   0.524   2.133
   24        0.619   0.948   0.472   2.040
   25        0.629   0.982   0.500   2.112
   26        0.616   0.966   0.502   2.083
   27        0.617   0.981   0.518   2.116
   28        0.601   0.898   0.438   1.937
   29        0.624   0.960   0.478   2.062
   30        0.627   0.976   0.493   2.096
   31        0.620   0.959   0.485   2.064
   32        1.239   2.973   0.009   4.220
   33        1.232   2.999   0.005   4.236
   34        1.235   2.987   0.006   4.227
   35        1.237   2.977   0.006   4.220
   36        1.238   2.973   0.010   4.220
   37        1.234   2.999   0.006   4.239
   38        1.233   2.996   0.005   4.234
   39        1.237   3.001   0.006   4.243
   40        1.235   2.990   0.006   4.230
   41        1.234   2.978   0.005   4.217
   42        1.234   2.991   0.005   4.230
   43        1.238   3.006   0.006   4.251
   44        1.235   2.991   0.006   4.232
   45        1.239   2.971   0.010   4.220
   46        1.230   3.005   0.005   4.240
   47        1.236   2.961   0.006   4.203
   48        1.239   2.972   0.009   4.220
   49        1.232   3.001   0.005   4.238
   50        1.235   2.988   0.006   4.228
   51        1.235   2.990   0.006   4.230
   52        1.238   2.972   0.010   4.219
   53        1.233   3.003   0.005   4.241
   54        1.233   2.993   0.005   4.231
   55        1.241   2.987   0.007   4.234
   56        1.235   2.991   0.006   4.231
   57        1.233   2.999   0.005   4.237
   58        1.234   2.992   0.005   4.231
   59        1.233   2.993   0.005   4.232
   60        1.236   2.989   0.006   4.231
   61        1.233   3.001   0.005   4.239
   62        1.240   2.954   0.006   4.200
   63        1.239   2.971   0.009   4.219
   64        1.235   2.992   0.006   4.233
   65        1.234   2.997   0.006   4.236
   66        1.242   2.992   0.007   4.241
   67        1.238   2.973   0.010   4.221
   68        1.236   2.988   0.006   4.230
   69        1.233   3.002   0.005   4.240
   70        1.241   2.997   0.007   4.245
   71        1.230   3.006   0.005   4.240
   72        1.233   3.021   0.006   4.260
   73        1.232   2.996   0.005   4.233
   74        1.237   2.997   0.006   4.240
   75        1.232   3.005   0.005   4.242
   76        1.240   2.955   0.007   4.202
   77        1.231   3.005   0.005   4.241
   78        1.243   2.969   0.008   4.220
   79        1.239   2.972   0.009   4.221
   80        1.234   3.001   0.005   4.241
   81        1.235   2.994   0.006   4.235
   82        1.230   2.974   0.005   4.208
   83        1.238   2.973   0.010   4.220
   84        1.234   2.998   0.006   4.237
   85        1.232   2.999   0.005   4.236
   86        1.233   2.950   0.005   4.188
   87        1.229   3.009   0.004   4.242
   88        1.238   2.960   0.006   4.204
   89        1.233   2.995   0.005   4.233
   90        1.229   2.980   0.004   4.213
   91        1.231   3.008   0.005   4.244
   92        1.239   2.994   0.006   4.240
   93        1.231   3.007   0.005   4.242
   94        1.238   2.941   0.005   4.184
   95        1.233   2.992   0.005   4.230
   96        1.244   2.987   0.010   4.240
   97        1.244   2.955   0.011   4.210
   98        1.245   2.959   0.011   4.215
   99        1.245   2.957   0.011   4.212
  100        1.233   2.994   0.010   4.237
  101        1.240   2.923   0.012   4.175
  102        0.138   0.006   0.000   0.145
  103        0.153   0.006   0.000   0.159
  104        0.138   0.006   0.000   0.145
  105        0.153   0.006   0.000   0.159
  106        0.138   0.006   0.000   0.145
  107        0.153   0.006   0.000   0.159
  108        0.138   0.006   0.000   0.145
  109        0.153   0.006   0.000   0.159
  110        0.147   0.006   0.000   0.153
  111        0.148   0.006   0.000   0.154
  112        0.153   0.006   0.000   0.159
  113        0.148   0.006   0.000   0.154
  114        0.151   0.006   0.000   0.158
  115        0.153   0.006   0.000   0.160
  116        0.149   0.005   0.000   0.154
  117        0.144   0.005   0.000   0.149
--------------------------------------------------
tot         108.10  239.32   16.12  363.54
 

 total amount of memory used by VASP MPI-rank0   426135. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12069. kBytes
   fftplans  :      26030. kBytes
   grid      :      58576. kBytes
   one-center:        359. kBytes
   wavefun   :     299101. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     1073.229
                            User time (sec):      873.720
                          System time (sec):      199.509
                         Elapsed time (sec):     1074.581
  
                   Maximum memory used (kb):      942676.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       268955
                          Major page faults:            0
                 Voluntary context switches:        24410