./iterations/neb0_image02_iter3_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  20:11:37
 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  0.128  0.128  0.386-  46 1.62  37 1.62  44 1.63  33 1.63
   2  0.374  0.122  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  0.101  0.395  0.149-  48 1.61  71 1.62  42 1.63  36 1.67
   5  0.094  0.380  0.462-  43 1.59  37 1.62  49 1.63  72 1.63
   6  0.352  0.369  0.228-  42 1.63  38 1.63  40 1.63  34 1.63
   7  0.345  0.345  0.536-  39 1.64  43 1.64  35 1.66  41 1.67
   8  0.129  0.629  0.382-  61 1.62  53 1.62  60 1.63  49 1.63
   9  0.380  0.622  0.306-  93 1.62  38 1.62  50 1.63  60 1.63
  10  0.327  0.590  0.617-  39 1.62  99 1.64  51 1.64  94 1.65
  11  0.114  0.894  0.146-  32 1.61  87 1.62  58 1.63  52 1.67
  12  0.088  0.874  0.463-  53 1.62  33 1.62  88 1.63  59 1.63
  13  0.360  0.870  0.228-  58 1.62  56 1.63  54 1.63  50 1.63
  14  0.346  0.839  0.539-  51 1.62  57 1.62  55 1.63  59 1.63
  15  0.625  0.171  0.387-  75 1.62  77 1.62  68 1.63  64 1.63
  16  0.870  0.097  0.308-  46 1.62  75 1.62  85 1.62  65 1.62
  17  0.814  0.121  0.617-  66 1.64  76 1.65  47 1.65  86 1.66
  18  0.597  0.367  0.148-  79 1.61  73 1.63  40 1.63  67 1.67
  19  0.600  0.423  0.461-  41 1.62  80 1.62  68 1.63  74 1.63
  20  0.847  0.345  0.229-  71 1.62  73 1.62  65 1.62  69 1.62
  21  0.839  0.352  0.536-  72 1.57  74 1.60  70 1.61  66 1.64
  22  0.632  0.677  0.385-  91 1.61  93 1.62  80 1.62  84 1.62
  23  0.876  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  0.604  0.867  0.147-  63 1.61  56 1.63  89 1.63  83 1.66
  26  0.590  0.923  0.463-  84 1.62  64 1.62  57 1.62  90 1.66
  27  0.857  0.848  0.226-  87 1.62  89 1.62  81 1.63  85 1.63
  28  0.842  0.855  0.545-  90 1.64  82 1.65  88 1.68  86 1.72
  29  0.965  0.386  0.651-  98 1.62  70 1.63  62 1.66  47 1.67
  30  0.544  0.217  0.649-  95 1.61  78 1.62  96 1.65  76 1.67
  31  0.574  0.510  0.698- 100 1.56  92 1.61  95 1.61  94 1.85
  32  0.072  0.015  0.103- 102 1.00  11 1.61
  33  0.082  0.029  0.438-  12 1.62   1 1.63
  34  0.302  0.241  0.268-   2 1.63   6 1.63
  35  0.298  0.186  0.552-   3 1.64   7 1.66
  36  0.154  0.268  0.107- 103 0.97   4 1.67
  37  0.156  0.276  0.415-   1 1.62   5 1.62
  38  0.418  0.489  0.268-   9 1.62   6 1.63
  39  0.359  0.436  0.595-  10 1.62   7 1.64
  40  0.465  0.309  0.184-   6 1.63  18 1.63
  41  0.448  0.375  0.480-  19 1.62   7 1.67
  42  0.223  0.435  0.194-   6 1.63   4 1.63
  43  0.199  0.407  0.513-   5 1.59   7 1.64
  44  0.267  0.070  0.356-   1 1.63   2 1.63
  45  0.152  0.068  0.638- 111 0.98   3 1.63
  46  0.014  0.145  0.336-  16 1.62   1 1.62
  47  0.898  0.229  0.659-  17 1.65  29 1.67
  48  0.051  0.520  0.110- 104 1.00   4 1.61
  49  0.071  0.527  0.431-   5 1.63   8 1.63
  50  0.308  0.742  0.268-   9 1.63  13 1.63
  51  0.379  0.688  0.564-  14 1.62  10 1.64
  52  0.166  0.762  0.106- 105 0.97  11 1.67
  53  0.144  0.778  0.412-  12 1.62   8 1.62
  54  0.422  0.992  0.268-   2 1.63  13 1.63
  55  0.377  0.945  0.591-   3 1.62  14 1.63
  56  0.477  0.809  0.185-  13 1.63  25 1.63
  57  0.440  0.870  0.483-  14 1.62  26 1.62
  58  0.234  0.935  0.192-  13 1.62  11 1.63
  59  0.187  0.863  0.519-  14 1.63  12 1.63
  60  0.277  0.577  0.358-   8 1.63   9 1.63
  61  0.029  0.642  0.327-  23 1.62   8 1.62
  62  0.918  0.535  0.679-  29 1.66  24 1.68
  63  0.558  0.988  0.104- 106 1.00  25 1.61
  64  0.576  0.080  0.441-  26 1.62  15 1.63
  65  0.817  0.195  0.256-  16 1.62  20 1.62
  66  0.785  0.200  0.556-  21 1.64  17 1.64
  67  0.651  0.237  0.108- 107 0.97  18 1.67
  68  0.659  0.325  0.410-  15 1.63  19 1.63
  69  0.879  0.445  0.283-  23 1.62  20 1.62
  70  0.925  0.427  0.586-  21 1.61  29 1.63
  71  0.975  0.329  0.186-  20 1.62   4 1.62
  72  0.947  0.326  0.487-  21 1.57   5 1.63
  73  0.716  0.405  0.194-  20 1.62  18 1.63
  74  0.706  0.435  0.514-  21 1.60  19 1.63
  75  0.759  0.097  0.360-  15 1.62  16 1.62
  76  0.668  0.099  0.651-  17 1.65  30 1.67
  77  0.508  0.186  0.338-  15 1.62   2 1.62
  78  0.394  0.152  0.662-  30 1.62   3 1.65
  79  0.554  0.489  0.106- 108 1.00  18 1.61
  80  0.588  0.579  0.438-  19 1.62  22 1.62
  81  0.826  0.696  0.251-  23 1.62  27 1.63
  82  0.840  0.717  0.585-  28 1.65  24 1.66
  83  0.655  0.736  0.107- 109 0.97  25 1.66
  84  0.648  0.831  0.411-  26 1.62  22 1.62
  85  0.890  0.944  0.281-  16 1.62  27 1.63
  86  0.887  0.978  0.594-  17 1.66  28 1.72
  87  0.985  0.834  0.183-  27 1.62  11 1.62
  88  0.937  0.828  0.486-  12 1.63  28 1.68
  89  0.727  0.909  0.191-  27 1.62  25 1.63
  90  0.694  0.906  0.519-  28 1.64  26 1.66
  91  0.776  0.622  0.360-  22 1.61  23 1.62
  92  0.668  0.580  0.649-  31 1.61  24 1.62
  93  0.520  0.681  0.334-  22 1.62   9 1.62
  94  0.411  0.594  0.678-  10 1.65  31 1.85
  95  0.571  0.345  0.691-  30 1.61  31 1.61
  96  0.540  0.263  0.581- 110 0.98  30 1.65
  97  0.827  0.777  0.698- 112 0.97  24 1.64
  98  0.121  0.367  0.674- 113 0.98  29 1.62
  99  0.170  0.643  0.629- 114 0.97  10 1.64
 100  0.631  0.533  0.759- 115 0.93  31 1.56
 101  0.379  0.683  0.795- 116 0.96 117 1.14
 102  0.103  0.112  0.107-  32 1.00
 103  0.200  0.298  0.073-  36 0.97
 104  0.096  0.612  0.110-  48 1.00
 105  0.210  0.788  0.071-  52 0.97
 106  0.592  0.084  0.108-  63 1.00
 107  0.689  0.264  0.072-  67 0.97
 108  0.593  0.583  0.108-  79 1.00
 109  0.695  0.762  0.071-  83 0.97
 110  0.615  0.224  0.558-  96 0.98
 111  0.082  0.012  0.620-  45 0.98
 112  0.766  0.855  0.694-  97 0.97
 113  0.150  0.271  0.676-  98 0.98
 114  0.128  0.610  0.664-  99 0.97
 115  0.722  0.535  0.772- 100 0.93
 116  0.462  0.636  0.805- 101 0.96
 117  0.334  0.701  0.751- 101 1.14
 
  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)
     0.128209070  0.127878220  0.385805960
     0.373878220  0.121776770  0.306941700
     0.302929930  0.087951740  0.608727990
     0.100588280  0.395321690  0.149466450
     0.093584120  0.379775790  0.462357350
     0.351627540  0.368663690  0.228419640
     0.345288510  0.345071170  0.536210790
     0.129014380  0.629002680  0.381764090
     0.379771060  0.622072670  0.306452210
     0.326553000  0.590130010  0.616799770
     0.113674940  0.893836370  0.146373460
     0.088446230  0.873807900  0.463354090
     0.359778970  0.869567420  0.228284980
     0.346135710  0.838874260  0.539103510
     0.624954360  0.171013630  0.386519890
     0.869625200  0.096726550  0.307991330
     0.814407130  0.120978250  0.616747250
     0.596824860  0.366824000  0.148328510
     0.600177920  0.422503420  0.460775710
     0.847060570  0.345371980  0.229277340
     0.839026490  0.352466660  0.535924590
     0.632333060  0.676639460  0.384935890
     0.876022650  0.602443330  0.304865390
     0.816519300  0.654973790  0.650226480
     0.604131450  0.867349610  0.147390900
     0.590198110  0.922695630  0.463016180
     0.857158160  0.848123600  0.226225730
     0.841810480  0.854893270  0.544572440
     0.964846890  0.385892130  0.651247270
     0.543833510  0.217280860  0.648568790
     0.574446980  0.510056020  0.697684680
     0.071630900  0.015035030  0.103143590
     0.081545470  0.028553750  0.438279890
     0.301517090  0.240574990  0.268205930
     0.298409210  0.186225030  0.552058970
     0.154460790  0.268494270  0.107392780
     0.156230530  0.276387880  0.414780930
     0.418217110  0.489394400  0.267683350
     0.359411870  0.436062770  0.594554360
     0.465228860  0.308741110  0.183883260
     0.448488080  0.374751720  0.480452550
     0.222762120  0.435325040  0.194198260
     0.199131070  0.407183660  0.513111950
     0.267386660  0.070075480  0.356091680
     0.152327070  0.068428650  0.637811640
     0.014060210  0.144516440  0.335923740
     0.897599880  0.228787810  0.658529900
     0.050835280  0.520153610  0.109506800
     0.070946690  0.526909560  0.431064390
     0.308369970  0.741974180  0.268029470
     0.379088180  0.687992140  0.564208090
     0.165848960  0.762435580  0.106451320
     0.144091950  0.778107870  0.411922460
     0.421801500  0.992065710  0.268097030
     0.377327040  0.944936930  0.591182430
     0.476646580  0.809220990  0.185390860
     0.439887790  0.870059420  0.483435260
     0.233567780  0.934800750  0.191968920
     0.187261110  0.862630830  0.519410050
     0.277130490  0.577188220  0.358219160
     0.028776840  0.642126010  0.326783080
     0.917821360  0.534981650  0.679305540
     0.558020050  0.987633710  0.104312280
     0.575597370  0.080080930  0.441298820
     0.817485420  0.194736880  0.256287820
     0.785383910  0.200472510  0.556178750
     0.650547020  0.236646640  0.108075400
     0.658864220  0.324513710  0.410010080
     0.879132240  0.444710860  0.283357100
     0.924702680  0.426800800  0.585838310
     0.975171350  0.329144490  0.185693880
     0.946510770  0.326317920  0.486924250
     0.716320310  0.405134160  0.194347980
     0.706320680  0.434908580  0.514356500
     0.758857240  0.097326340  0.359627710
     0.667656760  0.099159430  0.650564040
     0.508313220  0.185781620  0.337721450
     0.393846070  0.152468450  0.661691030
     0.554252460  0.488826760  0.105519570
     0.587921280  0.578851370  0.437868720
     0.826210130  0.695515520  0.251228870
     0.840234310  0.717061110  0.585162450
     0.654662910  0.735694320  0.107311550
     0.648495940  0.830549300  0.410731260
     0.889620620  0.944438600  0.281373530
     0.886942910  0.977529580  0.593668580
     0.985159100  0.834446620  0.182666500
     0.936706760  0.828426050  0.485808030
     0.726827210  0.909363450  0.191433660
     0.693591830  0.905567620  0.519041990
     0.776272950  0.621851440  0.359577360
     0.667777860  0.580289790  0.649280760
     0.520238550  0.681272050  0.334016810
     0.411136620  0.594375870  0.678011000
     0.570700030  0.345306140  0.690804150
     0.539596180  0.263097400  0.580776560
     0.827330080  0.776772260  0.698153070
     0.120814600  0.367035360  0.674208490
     0.169830780  0.642612740  0.629202600
     0.631048610  0.533231200  0.759092140
     0.378852080  0.683014210  0.795049170
     0.103209170  0.111891680  0.107252070
     0.199782210  0.297647160  0.072531480
     0.095997370  0.611930840  0.109547030
     0.210096160  0.787957310  0.070850130
     0.592413900  0.083762460  0.108029380
     0.689157360  0.263895470  0.071572350
     0.592684210  0.583464760  0.108301390
     0.694646070  0.761629530  0.070895660
     0.614873860  0.224259740  0.558012450
     0.082080500  0.011757490  0.619617940
     0.766402830  0.855130980  0.694179330
     0.150092520  0.271084620  0.676285920
     0.127971120  0.609965740  0.664377780
     0.721794920  0.534879870  0.771902890
     0.462245990  0.635872450  0.805354180
     0.333694600  0.701457320  0.750937480

  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) 
   0.12820907  0.12787822  0.38580596
   0.37387822  0.12177677  0.30694170
   0.30292993  0.08795174  0.60872799
   0.10058828  0.39532169  0.14946645
   0.09358412  0.37977579  0.46235735
   0.35162754  0.36866369  0.22841964
   0.34528851  0.34507117  0.53621079
   0.12901438  0.62900268  0.38176409
   0.37977106  0.62207267  0.30645221
   0.32655300  0.59013001  0.61679977
   0.11367494  0.89383637  0.14637346
   0.08844623  0.87380790  0.46335409
   0.35977897  0.86956742  0.22828498
   0.34613571  0.83887426  0.53910351
   0.62495436  0.17101363  0.38651989
   0.86962520  0.09672655  0.30799133
   0.81440713  0.12097825  0.61674725
   0.59682486  0.36682400  0.14832851
   0.60017792  0.42250342  0.46077571
   0.84706057  0.34537198  0.22927734
   0.83902649  0.35246666  0.53592459
   0.63233306  0.67663946  0.38493589
   0.87602265  0.60244333  0.30486539
   0.81651930  0.65497379  0.65022648
   0.60413145  0.86734961  0.14739090
   0.59019811  0.92269563  0.46301618
   0.85715816  0.84812360  0.22622573
   0.84181048  0.85489327  0.54457244
   0.96484689  0.38589213  0.65124727
   0.54383351  0.21728086  0.64856879
   0.57444698  0.51005602  0.69768468
   0.07163090  0.01503503  0.10314359
   0.08154547  0.02855375  0.43827989
   0.30151709  0.24057499  0.26820593
   0.29840921  0.18622503  0.55205897
   0.15446079  0.26849427  0.10739278
   0.15623053  0.27638788  0.41478093
   0.41821711  0.48939440  0.26768335
   0.35941187  0.43606277  0.59455436
   0.46522886  0.30874111  0.18388326
   0.44848808  0.37475172  0.48045255
   0.22276212  0.43532504  0.19419826
   0.19913107  0.40718366  0.51311195
   0.26738666  0.07007548  0.35609168
   0.15232707  0.06842865  0.63781164
   0.01406021  0.14451644  0.33592374
   0.89759988  0.22878781  0.65852990
   0.05083528  0.52015361  0.10950680
   0.07094669  0.52690956  0.43106439
   0.30836997  0.74197418  0.26802947
   0.37908818  0.68799214  0.56420809
   0.16584896  0.76243558  0.10645132
   0.14409195  0.77810787  0.41192246
   0.42180150  0.99206571  0.26809703
   0.37732704  0.94493693  0.59118243
   0.47664658  0.80922099  0.18539086
   0.43988779  0.87005942  0.48343526
   0.23356778  0.93480075  0.19196892
   0.18726111  0.86263083  0.51941005
   0.27713049  0.57718822  0.35821916
   0.02877684  0.64212601  0.32678308
   0.91782136  0.53498165  0.67930554
   0.55802005  0.98763371  0.10431228
   0.57559737  0.08008093  0.44129882
   0.81748542  0.19473688  0.25628782
   0.78538391  0.20047251  0.55617875
   0.65054702  0.23664664  0.10807540
   0.65886422  0.32451371  0.41001008
   0.87913224  0.44471086  0.28335710
   0.92470268  0.42680080  0.58583831
   0.97517135  0.32914449  0.18569388
   0.94651077  0.32631792  0.48692425
   0.71632031  0.40513416  0.19434798
   0.70632068  0.43490858  0.51435650
   0.75885724  0.09732634  0.35962771
   0.66765676  0.09915943  0.65056404
   0.50831322  0.18578162  0.33772145
   0.39384607  0.15246845  0.66169103
   0.55425246  0.48882676  0.10551957
   0.58792128  0.57885137  0.43786872
   0.82621013  0.69551552  0.25122887
   0.84023431  0.71706111  0.58516245
   0.65466291  0.73569432  0.10731155
   0.64849594  0.83054930  0.41073126
   0.88962062  0.94443860  0.28137353
   0.88694291  0.97752958  0.59366858
   0.98515910  0.83444662  0.18266650
   0.93670676  0.82842605  0.48580803
   0.72682721  0.90936345  0.19143366
   0.69359183  0.90556762  0.51904199
   0.77627295  0.62185144  0.35957736
   0.66777786  0.58028979  0.64928076
   0.52023855  0.68127205  0.33401681
   0.41113662  0.59437587  0.67801100
   0.57070003  0.34530614  0.69080415
   0.53959618  0.26309740  0.58077656
   0.82733008  0.77677226  0.69815307
   0.12081460  0.36703536  0.67420849
   0.16983078  0.64261274  0.62920260
   0.63104861  0.53323120  0.75909214
   0.37885208  0.68301421  0.79504917
   0.10320917  0.11189168  0.10725207
   0.19978221  0.29764716  0.07253148
   0.09599737  0.61193084  0.10954703
   0.21009616  0.78795731  0.07085013
   0.59241390  0.08376246  0.10802938
   0.68915736  0.26389547  0.07157235
   0.59268421  0.58346476  0.10830139
   0.69464607  0.76162953  0.07089566
   0.61487386  0.22425974  0.55801245
   0.08208050  0.01175749  0.61961794
   0.76640283  0.85513098  0.69417933
   0.15009252  0.27108462  0.67628592
   0.12797112  0.60996574  0.66437778
   0.72179492  0.53487987  0.77190289
   0.46224599  0.63587245  0.80535418
   0.33369460  0.70145732  0.75093748
 
 position of ions in cartesian coordinates  (Angst):
   1.24931020  1.24608630  9.03853857
   3.64318902  1.18663182  7.19093193
   2.95184618  0.85702990 14.26108456
   0.98016439  3.85214105  3.50165216
   0.91191361  3.70065683 10.83196004
   3.42637127  3.59237697  5.35134223
   3.36460173  3.36248390 12.56217480
   1.25715740  6.12920339  8.94384694
   3.70061074  6.06167516  7.17946431
   3.18203693  5.75041566 14.45018764
   1.10768499  8.70982762  3.42919058
   0.86184837  8.51466380 10.85531135
   3.50580141  8.47334320  5.34818746
   3.37285712  8.17425923 12.62994452
   6.08975527  1.66641154  9.05526430
   8.47390623  0.94253446  7.21552232
   7.93584369  1.17885078 14.44895721
   5.81565242  3.57445044  3.47499287
   5.84832571  4.11700853 10.79490589
   8.25402925  3.36541509  5.37143615
   8.17574261  3.43454792 12.55546980
   6.16165568  6.59339142  9.01815485
   8.53624503  5.87040059  7.14228880
   7.95642535  6.38227420 15.23329790
   5.88685017  8.45173215  3.45302684
   5.75107925  8.99104148 10.84739490
   8.35242340  8.26438776  5.29994401
   8.20287070  8.33035359 12.75806886
   9.40177685  3.76025640 15.25721264
   5.29928775  2.11725423 15.19446207
   5.59759520  4.97014908 16.34513342
   0.69799441  0.14650614  2.41641502
   0.79460515  0.27823688 10.26788101
   2.93807901  2.34423969  6.28344270
   2.90779483  1.81463628 12.93346089
   1.50511537  2.61629409  2.51596368
   1.52236028  2.69321195  9.71735490
   4.07524135  4.76881564  6.27119987
   3.50222427  4.24913517 13.92902929
   4.53333889  3.00847217  4.30795817
   4.37021137  3.65170068 11.25588860
   2.17066538  4.24194649  4.54961469
   1.94039687  3.96772788 12.02102257
   2.60550118  0.68283790  8.34240193
   1.48432371  0.66679066 14.94244700
   0.13700719  1.40821444  7.86991389
   8.74650046  2.22938163 15.42782777
   0.49535524  5.06854322  2.56549027
   0.69132725  5.13437536 10.09883859
   3.00485567  7.23003384  6.27930865
   3.69395653  6.70401557 13.21808659
   1.61608534  7.42941627  2.49390746
   1.40407807  7.58213208  9.65038758
   4.11016879  9.66700574  6.28089143
   3.67679542  9.20776783 13.85003279
   4.64459680  7.88530828  4.34327774
   4.28640739  8.47813741 11.32576657
   2.27595919  9.10899764  4.49738643
   1.82473218  8.40575085 12.16857244
   2.70044818  5.62430672  8.39224385
   0.28041074  6.25708132  7.65576943
   8.94354503  5.21303239 15.91455281
   5.43752593  9.62381891  2.44379472
   5.60880496  0.78033421 10.33860754
   7.96583953  1.89757847  6.00422903
   7.65303214  1.95346829 13.02997778
   6.33913834  2.30596059  2.53195589
   6.42018380  3.16216543  9.60558495
   8.56654587  4.33340493  6.63839946
   9.01059882  4.15888357 13.72483246
   9.50238169  3.20728924  4.35037680
   9.22310383  3.17974623 11.40750551
   6.98005432  3.94775690  4.55312228
   6.88261473  4.23788837 12.05017949
   7.39454778  0.94837900  8.42524291
   6.50586112  0.96624122 15.24120615
   4.95316668  1.81031556  7.91203006
   3.83776214  1.48570137 15.50188571
   5.40081333  4.76328437  2.47207872
   5.72889309  5.64051298 10.25824825
   8.05085589  6.77732579  5.88570957
   8.18751199  6.98727292 13.70899863
   6.37924489  7.16884088  2.51406065
   6.31915196  8.09313815  9.62248053
   8.66874800  9.20291194  6.59192902
   8.64265554  9.52536104 13.90827752
   9.59970552  8.13111489  4.27945231
   9.12757042  8.07244853 11.38135507
   7.08243692  8.86112845  4.48484653
   6.75858074  8.82414067 12.15994965
   7.56425203  6.05951942  8.42406333
   6.50704116  5.65452941 15.21114188
   5.06937091  6.63853286  7.82523894
   4.00624679  5.79178868 15.88422474
   5.56108372  3.36477353 16.18393857
   5.25799785  2.56370526 13.60624740
   8.06176905  7.56911747 16.35610671
   1.17725612  3.57651000 15.79514076
   1.65488547  6.26182417 14.74075717
   6.14913959  5.19597545 17.78376775
   3.69165590  6.65550903 18.62615754
   1.00570318  1.09030834  2.51266718
   1.94674178  2.90036917  1.69924430
   0.93542909  5.96284992  2.56643276
   2.04724421  7.67810817  1.65985417
   5.77267061  0.81620821  2.53087775
   6.71536985  2.57148191  1.67677411
   5.77530460  5.68546733  2.53725031
   6.76885359  7.42156186  1.66092084
   5.99152765  2.18525867 13.07293711
   0.79981866  0.11456874 14.51621082
   7.46807442  8.33266991 16.26301121
   1.46254954  2.64153528 15.84381012
   1.24699154  5.94370136 15.56483003
   7.03340067  5.21204061 18.08389390
   4.50427285  6.19614463 18.86758002
   3.25162696  6.83522459 17.59272298
 


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


 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   426138. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12072. 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         1345
 Maximum index for augmentation-charges         1360 (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) : 0.4228878E+04  (-0.2386153E+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  =     45878.38368038
  -Hartree energ DENC   =    -75986.42723699
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.52024436
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =        -0.01960760
  eigenvalues    EBANDS =     -1935.63944813
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4228.87754843 eV

  energy without entropy =     4228.89715603  energy(sigma->0) =     4228.88408430


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




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



 eigenvalue-minimisations  :  3375
 total energy-change (2. order) :-0.4659454E+04  (-0.4559185E+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  =     45878.38368038
  -Hartree energ DENC   =    -75986.42723699
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.52024436
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01169725
  eigenvalues    EBANDS =     -6595.12503670
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -430.57673528 eV

  energy without entropy =     -430.58843254  energy(sigma->0) =     -430.58063437


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.5116983E+03  (-0.5094823E+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  =     45878.38368038
  -Hartree energ DENC   =    -75986.42723699
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.52024436
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01159839
  eigenvalues    EBANDS =     -7106.82325093
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -942.27504838 eV

  energy without entropy =     -942.28664678  energy(sigma->0) =     -942.27891451


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




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



 eigenvalue-minimisations  :  3174
 total energy-change (2. order) :-0.1219247E+02  (-0.1214785E+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  =     45878.38368038
  -Hartree energ DENC   =    -75986.42723699
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.52024436
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01159586
  eigenvalues    EBANDS =     -7119.01571731
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -954.46751729 eV

  energy without entropy =     -954.47911315  energy(sigma->0) =     -954.47138258


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




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



 eigenvalue-minimisations  :  3219
 total energy-change (2. order) :-0.4020229E+00  (-0.4015143E+00)
 number of electron     559.9999650 magnetization 
 augmentation part       51.9148700 magnetization 

 Broyden mixing:
  rms(total) = 0.81381E+01    rms(broyden)= 0.81324E+01
  rms(prec ) = 0.84505E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45878.38368038
  -Hartree energ DENC   =    -75986.42723699
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1716.52024436
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -7119.41774023
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -954.86954023 eV

  energy without entropy =     -954.88113607  energy(sigma->0) =     -954.87340551


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




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



 eigenvalue-minimisations  :  3057
 total energy-change (2. order) : 0.1085164E+03  (-0.4728307E+02)
 number of electron     559.9999710 magnetization 
 augmentation part       42.2535825 magnetization 

 Broyden mixing:
  rms(total) = 0.37720E+01    rms(broyden)= 0.37697E+01
  rms(prec ) = 0.38049E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1336
  1.1336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45878.38368038
  -Hartree energ DENC   =    -77297.06153825
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1799.57218717
  PAW double counting   =     45942.74437089   -45546.19207176
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =     -5760.52848712
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -846.35309187 eV

  energy without entropy =     -846.36468769  energy(sigma->0) =     -846.35695715


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




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



 eigenvalue-minimisations  :  3543
 total energy-change (2. order) : 0.5093240E+00  (-0.1436326E+01)
 number of electron     559.9999713 magnetization 
 augmentation part       41.5788161 magnetization 

 Broyden mixing:
  rms(total) = 0.14628E+01    rms(broyden)= 0.14626E+01
  rms(prec ) = 0.14912E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2769
  1.2769  1.2769

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45878.38368038
  -Hartree energ DENC   =    -77507.31228847
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1810.62761349
  PAW double counting   =     65627.75004290   -65230.89256414
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5561.12901882
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.84376784 eV

  energy without entropy =     -845.85536368  energy(sigma->0) =     -845.84763312


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




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



 eigenvalue-minimisations  :  3156
 total energy-change (2. order) : 0.3479846E+00  (-0.9494717E-01)
 number of electron     559.9999711 magnetization 
 augmentation part       41.7860067 magnetization 

 Broyden mixing:
  rms(total) = 0.59700E+00    rms(broyden)= 0.59698E+00
  rms(prec ) = 0.61461E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5602
  1.0863  1.0863  2.5082

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45878.38368038
  -Hartree energ DENC   =    -77607.72901022
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1814.59987430
  PAW double counting   =     75672.30550175   -75275.52821801
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5464.25637822
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.49578319 eV

  energy without entropy =     -845.50737904  energy(sigma->0) =     -845.49964848


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




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



 eigenvalue-minimisations  :  3192
 total energy-change (2. order) : 0.5118462E-01  (-0.4320416E-01)
 number of electron     559.9999712 magnetization 
 augmentation part       41.7142012 magnetization 

 Broyden mixing:
  rms(total) = 0.89213E-01    rms(broyden)= 0.89169E-01
  rms(prec ) = 0.10021E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4913
  2.5199  1.3792  1.0331  1.0331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45878.38368038
  -Hartree energ DENC   =    -77735.80283461
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1820.49791228
  PAW double counting   =     83590.76499448   -83194.56953005
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5341.44758790
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.44459858 eV

  energy without entropy =     -845.45619442  energy(sigma->0) =     -845.44846386


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




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



 eigenvalue-minimisations  :  3111
 total energy-change (2. order) :-0.4150512E-02  (-0.7105637E-02)
 number of electron     559.9999712 magnetization 
 augmentation part       41.6738497 magnetization 

 Broyden mixing:
  rms(total) = 0.59292E-01    rms(broyden)= 0.59264E-01
  rms(prec ) = 0.68439E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3906
  2.5500  1.6642  1.0252  1.0252  0.6883

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45878.38368038
  -Hartree energ DENC   =    -77759.32111811
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.01632591
  PAW double counting   =     83118.60255818   -82722.37174413
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5318.48721816
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.44874909 eV

  energy without entropy =     -845.46034494  energy(sigma->0) =     -845.45261437


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) : 0.1578606E-02  (-0.7906794E-03)
 number of electron     559.9999712 magnetization 
 augmentation part       41.6854903 magnetization 

 Broyden mixing:
  rms(total) = 0.32165E-01    rms(broyden)= 0.32161E-01
  rms(prec ) = 0.42083E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4697
  2.5210  2.2426  1.0157  1.0157  1.0116  1.0116

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45878.38368038
  -Hartree energ DENC   =    -77772.02473980
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.14148653
  PAW double counting   =     82892.18015469   -82495.86348988
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5305.99302924
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.44717048 eV

  energy without entropy =     -845.45876633  energy(sigma->0) =     -845.45103577


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) : 0.2501908E-03  (-0.6505230E-03)
 number of electron     559.9999712 magnetization 
 augmentation part       41.6859720 magnetization 

 Broyden mixing:
  rms(total) = 0.11849E-01    rms(broyden)= 0.11838E-01
  rms(prec ) = 0.21980E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5236
  3.0166  2.5161  1.1593  1.1593  0.9018  0.9562  0.9562

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45878.38368038
  -Hartree energ DENC   =    -77789.79125687
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.28564353
  PAW double counting   =     82596.56901428   -82200.18678549
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5288.43598297
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.44692029 eV

  energy without entropy =     -845.45851614  energy(sigma->0) =     -845.45078558


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




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



 eigenvalue-minimisations  :  3111
 total energy-change (2. order) :-0.2614244E-02  (-0.4872895E-03)
 number of electron     559.9999712 magnetization 
 augmentation part       41.6904050 magnetization 

 Broyden mixing:
  rms(total) = 0.13130E-01    rms(broyden)= 0.13123E-01
  rms(prec ) = 0.17583E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5248
  3.1135  2.5473  1.1904  1.1904  1.2166  1.1431  0.8986  0.8986

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45878.38368038
  -Hartree energ DENC   =    -77805.09412467
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.37141148
  PAW double counting   =     82491.93643898   -82095.50386720
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5273.27184034
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.44953454 eV

  energy without entropy =     -845.46113039  energy(sigma->0) =     -845.45339982


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.4275192E-02  (-0.3392258E-03)
 number of electron     559.9999712 magnetization 
 augmentation part       41.6892598 magnetization 

 Broyden mixing:
  rms(total) = 0.86428E-02    rms(broyden)= 0.86318E-02
  rms(prec ) = 0.11651E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5219
  3.3235  2.5285  1.6602  1.1170  1.1170  0.8686  1.0670  1.0077  1.0077

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45878.38368038
  -Hartree energ DENC   =    -77813.68865929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.39716568
  PAW double counting   =     82558.83656069   -82162.41051101
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5264.70081302
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.45380973 eV

  energy without entropy =     -845.46540558  energy(sigma->0) =     -845.45767501


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




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



 eigenvalue-minimisations  :  3084
 total energy-change (2. order) :-0.3338403E-02  (-0.7876977E-04)
 number of electron     559.9999712 magnetization 
 augmentation part       41.6878001 magnetization 

 Broyden mixing:
  rms(total) = 0.38119E-02    rms(broyden)= 0.38074E-02
  rms(prec ) = 0.62006E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7005
  4.6522  2.7519  2.4378  1.1280  1.1280  1.0857  1.0857  0.9388  0.8986  0.8986

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45878.38368038
  -Hartree energ DENC   =    -77820.18802477
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.42504023
  PAW double counting   =     82604.90879327   -82208.48670689
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5258.22869719
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.45714813 eV

  energy without entropy =     -845.46874398  energy(sigma->0) =     -845.46101342


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




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



 eigenvalue-minimisations  :  3084
 total energy-change (2. order) :-0.3193060E-02  (-0.5412436E-04)
 number of electron     559.9999712 magnetization 
 augmentation part       41.6866368 magnetization 

 Broyden mixing:
  rms(total) = 0.36380E-02    rms(broyden)= 0.36358E-02
  rms(prec ) = 0.43856E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7437
  5.5204  2.8303  2.4794  1.1056  1.1056  1.2152  1.1543  1.0337  1.0337  0.8511
  0.8511

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45878.38368038
  -Hartree energ DENC   =    -77826.31780268
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.43536072
  PAW double counting   =     82646.24417974   -82249.82799873
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5252.10652746
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.46034119 eV

  energy without entropy =     -845.47193704  energy(sigma->0) =     -845.46420648


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




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



 eigenvalue-minimisations  :  3093
 total energy-change (2. order) :-0.1059906E-02  (-0.2178397E-04)
 number of electron     559.9999712 magnetization 
 augmentation part       41.6868086 magnetization 

 Broyden mixing:
  rms(total) = 0.25334E-02    rms(broyden)= 0.25314E-02
  rms(prec ) = 0.30419E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6885
  5.6944  2.8338  2.4514  1.4843  1.1726  1.1726  1.0169  1.0169  1.0483  0.9337
  0.7188  0.7188

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45878.38368038
  -Hartree energ DENC   =    -77827.69987362
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.43252637
  PAW double counting   =     82641.33750308   -82244.92169776
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5250.72230639
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.46140110 eV

  energy without entropy =     -845.47299695  energy(sigma->0) =     -845.46526638


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




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



 eigenvalue-minimisations  :  2670
 total energy-change (2. order) :-0.7374560E-03  (-0.3786734E-05)
 number of electron     559.9999712 magnetization 
 augmentation part       41.6870322 magnetization 

 Broyden mixing:
  rms(total) = 0.18461E-02    rms(broyden)= 0.18459E-02
  rms(prec ) = 0.22209E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8061
  6.5092  3.0466  2.4473  2.4150  0.9707  0.9707  1.1662  1.1662  1.0597  1.0597
  0.9142  0.9142  0.8398

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45878.38368038
  -Hartree energ DENC   =    -77828.21605894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.42852251
  PAW double counting   =     82627.04873969   -82230.63252013
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5250.20326890
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.46213855 eV

  energy without entropy =     -845.47373441  energy(sigma->0) =     -845.46600384


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




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



 eigenvalue-minimisations  :  2733
 total energy-change (2. order) :-0.6791998E-03  (-0.4892420E-05)
 number of electron     559.9999712 magnetization 
 augmentation part       41.6873636 magnetization 

 Broyden mixing:
  rms(total) = 0.90116E-03    rms(broyden)= 0.90045E-03
  rms(prec ) = 0.10613E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8543
  7.2411  3.4547  2.5839  2.5041  1.0453  1.0453  1.1618  1.1618  1.0860  1.0860
  0.8479  0.8479  0.9467  0.9467

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45878.38368038
  -Hartree energ DENC   =    -77828.96797771
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.42627462
  PAW double counting   =     82621.83026194   -82225.41420415
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5249.44961969
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.46281775 eV

  energy without entropy =     -845.47441361  energy(sigma->0) =     -845.46668304


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




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



 eigenvalue-minimisations  :  2787
 total energy-change (2. order) :-0.1344649E-03  (-0.4822630E-05)
 number of electron     559.9999712 magnetization 
 augmentation part       41.6871136 magnetization 

 Broyden mixing:
  rms(total) = 0.83491E-03    rms(broyden)= 0.83333E-03
  rms(prec ) = 0.91280E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8193
  7.5445  3.6380  2.7281  2.4765  1.2126  1.2126  1.0100  1.0100  1.1205  1.1205
  0.9180  0.9180  0.8367  0.7716  0.7716

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45878.38368038
  -Hartree energ DENC   =    -77829.15625942
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.42832114
  PAW double counting   =     82622.56158001   -82226.14586503
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5249.26317615
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.46295222 eV

  energy without entropy =     -845.47454807  energy(sigma->0) =     -845.46681750


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




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



 eigenvalue-minimisations  :  2004
 total energy-change (2. order) :-0.3574992E-04  (-0.5821623E-06)
 number of electron     559.9999712 magnetization 
 augmentation part       41.6872288 magnetization 

 Broyden mixing:
  rms(total) = 0.63235E-03    rms(broyden)= 0.63229E-03
  rms(prec ) = 0.68566E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8065
  7.5799  3.7709  2.7661  2.4194  1.5625  1.2241  1.2241  0.9822  0.9822  1.0299
  1.0299  0.9116  0.9116  0.8135  0.8484  0.8484

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45878.38368038
  -Hartree energ DENC   =    -77829.19283405
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.42837722
  PAW double counting   =     82622.71839449   -82226.30182223
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5249.22755062
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.46298797 eV

  energy without entropy =     -845.47458382  energy(sigma->0) =     -845.46685325


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




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



 eigenvalue-minimisations  :  2013
 total energy-change (2. order) :-0.2137739E-04  (-0.2285577E-06)
 number of electron     559.9999712 magnetization 
 augmentation part       41.6872653 magnetization 

 Broyden mixing:
  rms(total) = 0.35184E-03    rms(broyden)= 0.35176E-03
  rms(prec ) = 0.39286E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8790
  7.8049  4.5323  2.9154  2.4837  2.1494  1.0163  1.0163  1.1870  1.1870  1.1142
  1.0588  1.0588  0.9111  0.8739  0.8739  0.8800  0.8800

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45878.38368038
  -Hartree energ DENC   =    -77829.21055288
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.42881013
  PAW double counting   =     82624.49295215   -82228.07597965
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5249.21068632
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.46300935 eV

  energy without entropy =     -845.47460520  energy(sigma->0) =     -845.46687463


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




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



 eigenvalue-minimisations  :  2004
 total energy-change (2. order) :-0.1664062E-04  (-0.2947523E-06)
 number of electron     559.9999712 magnetization 
 augmentation part       41.6872378 magnetization 

 Broyden mixing:
  rms(total) = 0.13466E-03    rms(broyden)= 0.13432E-03
  rms(prec ) = 0.15716E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8599
  7.8956  4.6489  2.8339  2.5473  2.1932  1.5180  1.0274  1.0274  1.1413  1.1413
  1.1027  1.1027  0.9452  0.9452  0.9432  0.8079  0.8289  0.8289

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45878.38368038
  -Hartree energ DENC   =    -77829.25712214
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.42976017
  PAW double counting   =     82625.04660088   -82228.62920047
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5249.16551165
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.46302599 eV

  energy without entropy =     -845.47462184  energy(sigma->0) =     -845.46689127


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




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



 eigenvalue-minimisations  :  2013
 total energy-change (2. order) :-0.2508357E-05  (-0.6718950E-07)
 number of electron     559.9999712 magnetization 
 augmentation part       41.6872378 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     45878.38368038
  -Hartree energ DENC   =    -77829.28350132
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.43001740
  PAW double counting   =     82625.26917489   -82228.85191978
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5249.13924691
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -845.46302849 eV

  energy without entropy =     -845.47462435  energy(sigma->0) =     -845.46689378


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




 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 -90.2522       2 -90.2656       3 -90.1817       4 -89.9528       5 -89.9907
       6 -90.2035       7 -90.2921       8 -90.1297       9 -90.2070      10 -89.8437
      11 -89.9245      12 -90.3620      13 -90.1906      14 -90.2190      15 -90.4079
      16 -90.2465      17 -91.1506      18 -89.9698      19 -90.3347      20 -90.1750
      21 -90.4139      22 -90.1935      23 -90.1387      24 -90.6236      25 -89.9475
      26 -90.5191      27 -90.1691      28 -91.1627      29 -90.7473      30 -90.6751
      31 -90.7234      32 -75.4467      33 -76.2448      34 -76.1252      35 -75.9325
      36 -76.4631      37 -76.0588      38 -76.1176      39 -75.7231      40 -76.0533
      41 -76.1609      42 -76.0599      43 -75.6279      44 -76.1508      45 -76.2549
      46 -76.1524      47 -76.7225      48 -75.4761      49 -75.9106      50 -76.0764
      51 -76.0146      52 -76.4291      53 -76.1529      54 -76.1335      55 -76.1393
      56 -76.0402      57 -76.2598      58 -76.0393      59 -76.2775      60 -76.0741
      61 -76.0313      62 -76.4977      63 -75.4788      64 -76.4575      65 -76.1086
      66 -76.8863      67 -76.5191      68 -76.3741      69 -76.0897      70 -76.5432
      71 -76.0628      72 -76.3053      73 -76.0477      74 -76.4928      75 -76.2301
      76 -76.7478      77 -76.2494      78 -76.3400      79 -75.5072      80 -76.0544
      81 -76.0646      82 -76.4942      83 -76.5017      84 -76.1882      85 -76.1326
      86 -76.9027      87 -76.0385      88 -76.4710      89 -76.0297      90 -76.4289
      91 -76.1365      92 -76.3311      93 -76.1483      94 -75.5060      95 -76.7566
      96 -76.5275      97 -76.2777      98 -76.3298      99 -75.9126     100 -76.8589
     101 -74.5147     102 -38.9351     103 -40.6767     104 -38.9711     105 -40.6275
     106 -38.9525     107 -40.7297     108 -38.9833     109 -40.7094     110 -40.4523
     111 -40.2703     112 -40.5444     113 -40.2230     114 -40.0708     115 -41.6170
     116 -39.0495     117 -37.8145
 
 
 
 E-fermi :  -1.0389     XC(G=0):  -6.1538     alpha+bet : -5.8974


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.4098      2.00000
      2     -21.9599      2.00000
      3     -21.8208      2.00000
      4     -21.8112      2.00000
      5     -21.6293      2.00000
      6     -21.5868      2.00000
      7     -21.5036      2.00000
      8     -21.4631      2.00000
      9     -21.4354      2.00000
     10     -21.3863      2.00000
     11     -21.3833      2.00000
     12     -21.3440      2.00000
     13     -21.3061      2.00000
     14     -21.2735      2.00000
     15     -21.1124      2.00000
     16     -21.0896      2.00000
     17     -21.0442      2.00000
     18     -21.0238      2.00000
     19     -20.9696      2.00000
     20     -20.9661      2.00000
     21     -20.9234      2.00000
     22     -20.8604      2.00000
     23     -20.8476      2.00000
     24     -20.8245      2.00000
     25     -20.7816      2.00000
     26     -20.6831      2.00000
     27     -20.5942      2.00000
     28     -20.5450      2.00000
     29     -20.5092      2.00000
     30     -20.4807      2.00000
     31     -20.4518      2.00000
     32     -20.3922      2.00000
     33     -20.3890      2.00000
     34     -20.3403      2.00000
     35     -20.3335      2.00000
     36     -20.2901      2.00000
     37     -20.2588      2.00000
     38     -20.2033      2.00000
     39     -20.1480      2.00000
     40     -20.1334      2.00000
     41     -20.1253      2.00000
     42     -20.0877      2.00000
     43     -20.0671      2.00000
     44     -20.0150      2.00000
     45     -19.9853      2.00000
     46     -19.9480      2.00000
     47     -19.9292      2.00000
     48     -19.9083      2.00000
     49     -19.9041      2.00000
     50     -19.8750      2.00000
     51     -19.8603      2.00000
     52     -19.8446      2.00000
     53     -19.8170      2.00000
     54     -19.7967      2.00000
     55     -19.7892      2.00000
     56     -19.7812      2.00000
     57     -19.7615      2.00000
     58     -19.7307      2.00000
     59     -19.7069      2.00000
     60     -19.6942      2.00000
     61     -19.6733      2.00000
     62     -19.6710      2.00000
     63     -19.6566      2.00000
     64     -19.6499      2.00000
     65     -19.6052      2.00000
     66     -19.5849      2.00000
     67     -19.5533      2.00000
     68     -19.4469      2.00000
     69     -18.9843      2.00000
     70     -18.4990      2.00000
     71     -11.6669      2.00000
     72     -11.3024      2.00000
     73     -11.2175      2.00000
     74     -11.0591      2.00000
     75     -10.8993      2.00000
     76     -10.8663      2.00000
     77     -10.8270      2.00000
     78     -10.7596      2.00000
     79     -10.7465      2.00000
     80     -10.6419      2.00000
     81     -10.4651      2.00000
     82     -10.1639      2.00000
     83     -10.0085      2.00000
     84     -10.0042      2.00000
     85      -9.9738      2.00000
     86      -9.9155      2.00000
     87      -9.8860      2.00000
     88      -9.8269      2.00000
     89      -9.7854      2.00000
     90      -9.6703      2.00000
     91      -9.6421      2.00000
     92      -9.6205      2.00000
     93      -9.1269      2.00000
     94      -9.0178      2.00000
     95      -8.9831      2.00000
     96      -8.9392      2.00000
     97      -8.8470      2.00000
     98      -8.8247      2.00000
     99      -8.7807      2.00000
    100      -8.7501      2.00000
    101      -8.6993      2.00000
    102      -8.6494      2.00000
    103      -8.5849      2.00000
    104      -8.4717      2.00000
    105      -8.4295      2.00000
    106      -8.3460      2.00000
    107      -8.2569      2.00000
    108      -8.1427      2.00000
    109      -8.1175      2.00000
    110      -8.0901      2.00000
    111      -8.0674      2.00000
    112      -8.0394      2.00000
    113      -7.9991      2.00000
    114      -7.9753      2.00000
    115      -7.9369      2.00000
    116      -7.9159      2.00000
    117      -7.9132      2.00000
    118      -7.8872      2.00000
    119      -7.8732      2.00000
    120      -7.8588      2.00000
    121      -7.8262      2.00000
    122      -7.7755      2.00000
    123      -7.7498      2.00000
    124      -7.7382      2.00000
    125      -7.6927      2.00000
    126      -7.6585      2.00000
    127      -7.6365      2.00000
    128      -7.5758      2.00000
    129      -7.5577      2.00000
    130      -7.5552      2.00000
    131      -7.5208      2.00000
    132      -7.4704      2.00000
    133      -7.4469      2.00000
    134      -7.4167      2.00000
    135      -7.3928      2.00000
    136      -7.3088      2.00000
    137      -7.2647      2.00000
    138      -7.2307      2.00000
    139      -7.1563      2.00000
    140      -6.9389      2.00000
    141      -6.8646      2.00000
    142      -6.6133      2.00000
    143      -6.1910      2.00000
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    256      -3.1067      2.00000
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    269      -2.7871      2.00000
    270      -2.7278      2.00000
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    274      -2.5653      2.00000
    275      -2.5593      2.00000
    276      -2.4996      2.00000
    277      -2.4255      2.00000
    278      -2.3923      2.00000
    279      -1.9837      2.00000
    280      -1.2073      2.00004
    281       2.5545     -0.00000
    282       3.1258     -0.00000
    283       3.5864     -0.00000
    284       3.9028     -0.00000
    285       4.3725      0.00000
    286       4.4359      0.00000
    287       4.4608      0.00000
    288       4.5772      0.00000
    289       4.6223      0.00000
    290       4.6617      0.00000
    291       4.8195      0.00000
    292       4.8743      0.00000
    293       5.1532      0.00000
    294       5.1803      0.00000
    295       5.2181      0.00000
    296       5.2570      0.00000
    297       5.3296      0.00000
    298       5.3804      0.00000
    299       5.4296      0.00000
    300       5.4762      0.00000
    301       5.5538      0.00000
    302       5.5997      0.00000
    303       5.7001      0.00000
    304       5.7824      0.00000
    305       5.8304      0.00000
    306       5.8872      0.00000
    307       5.9535      0.00000
    308       5.9833      0.00000
    309       6.0699      0.00000
    310       6.1067      0.00000
    311       6.2041      0.00000
    312       6.2371      0.00000
    313       6.2529      0.00000
    314       6.2980      0.00000
    315       6.3563      0.00000
    316       6.3740      0.00000
    317       6.3828      0.00000
    318       6.4212      0.00000
    319       6.4410      0.00000
    320       6.4766      0.00000
    321       6.5405      0.00000
    322       6.5671      0.00000
    323       6.6006      0.00000
    324       6.6049      0.00000
    325       6.6557      0.00000
    326       6.6627      0.00000
    327       6.6958      0.00000
    328       6.7429      0.00000
    329       6.7720      0.00000
    330       6.8179      0.00000
    331       6.8316      0.00000
    332       6.8619      0.00000
    333       6.8846      0.00000
    334       6.9007      0.00000
    335       6.9380      0.00000
    336       6.9495      0.00000
    337       6.9814      0.00000
    338       7.0530      0.00000
    339       7.0725      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
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      1     -22.3946      2.00000
      2     -21.9689      2.00000
      3     -21.8669      2.00000
      4     -21.7488      2.00000
      5     -21.6513      2.00000
      6     -21.5489      2.00000
      7     -21.5324      2.00000
      8     -21.5066      2.00000
      9     -21.4072      2.00000
     10     -21.3576      2.00000
     11     -21.3275      2.00000
     12     -21.2999      2.00000
     13     -21.2873      2.00000
     14     -21.2625      2.00000
     15     -21.2553      2.00000
     16     -21.2035      2.00000
     17     -21.1815      2.00000
     18     -21.0990      2.00000
     19     -20.9839      2.00000
     20     -20.9071      2.00000
     21     -20.8405      2.00000
     22     -20.8250      2.00000
     23     -20.7897      2.00000
     24     -20.7806      2.00000
     25     -20.6651      2.00000
     26     -20.6373      2.00000
     27     -20.6092      2.00000
     28     -20.5780      2.00000
     29     -20.5577      2.00000
     30     -20.5153      2.00000
     31     -20.4278      2.00000
     32     -20.4227      2.00000
     33     -20.3658      2.00000
     34     -20.3233      2.00000
     35     -20.2875      2.00000
     36     -20.2657      2.00000
     37     -20.2353      2.00000
     38     -20.1992      2.00000
     39     -20.1936      2.00000
     40     -20.1568      2.00000
     41     -20.0954      2.00000
     42     -20.0662      2.00000
     43     -20.0170      2.00000
     44     -19.9925      2.00000
     45     -19.9652      2.00000
     46     -19.9502      2.00000
     47     -19.9416      2.00000
     48     -19.9313      2.00000
     49     -19.9180      2.00000
     50     -19.8914      2.00000
     51     -19.8732      2.00000
     52     -19.8458      2.00000
     53     -19.8331      2.00000
     54     -19.8102      2.00000
     55     -19.7903      2.00000
     56     -19.7756      2.00000
     57     -19.7552      2.00000
     58     -19.7437      2.00000
     59     -19.7293      2.00000
     60     -19.7173      2.00000
     61     -19.7044      2.00000
     62     -19.6727      2.00000
     63     -19.6677      2.00000
     64     -19.6504      2.00000
     65     -19.6056      2.00000
     66     -19.5757      2.00000
     67     -19.5516      2.00000
     68     -19.4484      2.00000
     69     -18.9874      2.00000
     70     -18.4992      2.00000
     71     -11.4582      2.00000
     72     -11.3249      2.00000
     73     -11.2749      2.00000
     74     -11.1516      2.00000
     75     -10.9574      2.00000
     76     -10.9004      2.00000
     77     -10.6645      2.00000
     78     -10.6316      2.00000
     79     -10.5748      2.00000
     80     -10.5064      2.00000
     81     -10.5018      2.00000
     82     -10.4655      2.00000
     83     -10.4199      2.00000
     84     -10.3118      2.00000
     85     -10.0875      2.00000
     86      -9.9845      2.00000
     87      -9.8488      2.00000
     88      -9.7871      2.00000
     89      -9.6657      2.00000
     90      -9.2458      2.00000
     91      -9.2251      2.00000
     92      -9.1953      2.00000
     93      -9.1898      2.00000
     94      -9.1735      2.00000
     95      -9.1290      2.00000
     96      -9.0693      2.00000
     97      -9.0226      2.00000
     98      -8.8995      2.00000
     99      -8.8760      2.00000
    100      -8.7712      2.00000
    101      -8.7358      2.00000
    102      -8.6620      2.00000
    103      -8.5847      2.00000
    104      -8.4995      2.00000
    105      -8.4179      2.00000
    106      -8.3194      2.00000
    107      -8.2076      2.00000
    108      -8.1556      2.00000
    109      -8.1289      2.00000
    110      -8.0653      2.00000
    111      -8.0380      2.00000
    112      -8.0258      2.00000
    113      -8.0055      2.00000
    114      -7.9871      2.00000
    115      -7.9363      2.00000
    116      -7.9078      2.00000
    117      -7.8955      2.00000
    118      -7.8646      2.00000
    119      -7.8611      2.00000
    120      -7.8537      2.00000
    121      -7.7872      2.00000
    122      -7.7646      2.00000
    123      -7.7232      2.00000
    124      -7.7070      2.00000
    125      -7.6913      2.00000
    126      -7.6532      2.00000
    127      -7.6473      2.00000
    128      -7.6151      2.00000
    129      -7.5825      2.00000
    130      -7.5517      2.00000
    131      -7.5260      2.00000
    132      -7.4780      2.00000
    133      -7.4445      2.00000
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    138      -7.1987      2.00000
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    140      -6.9488      2.00000
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    150      -5.6109      2.00000
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    160      -5.3081      2.00000
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    180      -4.8201      2.00000
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    183      -4.7638      2.00000
    184      -4.7224      2.00000
    185      -4.7043      2.00000
    186      -4.6998      2.00000
    187      -4.6547      2.00000
    188      -4.6517      2.00000
    189      -4.6159      2.00000
    190      -4.5859      2.00000
    191      -4.5754      2.00000
    192      -4.5500      2.00000
    193      -4.5075      2.00000
    194      -4.4868      2.00000
    195      -4.4859      2.00000
    196      -4.4550      2.00000
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    198      -4.4038      2.00000
    199      -4.3767      2.00000
    200      -4.3698      2.00000
    201      -4.3389      2.00000
    202      -4.3185      2.00000
    203      -4.2885      2.00000
    204      -4.2544      2.00000
    205      -4.2308      2.00000
    206      -4.2274      2.00000
    207      -4.2047      2.00000
    208      -4.1878      2.00000
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    210      -4.1315      2.00000
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    212      -4.0860      2.00000
    213      -4.0693      2.00000
    214      -4.0655      2.00000
    215      -4.0462      2.00000
    216      -4.0229      2.00000
    217      -4.0004      2.00000
    218      -3.9397      2.00000
    219      -3.9251      2.00000
    220      -3.8900      2.00000
    221      -3.8587      2.00000
    222      -3.8389      2.00000
    223      -3.8296      2.00000
    224      -3.8175      2.00000
    225      -3.8136      2.00000
    226      -3.7727      2.00000
    227      -3.7671      2.00000
    228      -3.7294      2.00000
    229      -3.7184      2.00000
    230      -3.7048      2.00000
    231      -3.6748      2.00000
    232      -3.6731      2.00000
    233      -3.6414      2.00000
    234      -3.6261      2.00000
    235      -3.5993      2.00000
    236      -3.5798      2.00000
    237      -3.5490      2.00000
    238      -3.5348      2.00000
    239      -3.5142      2.00000
    240      -3.4931      2.00000
    241      -3.4590      2.00000
    242      -3.4198      2.00000
    243      -3.3582      2.00000
    244      -3.3285      2.00000
    245      -3.3080      2.00000
    246      -3.2939      2.00000
    247      -3.2887      2.00000
    248      -3.2810      2.00000
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    250      -3.2452      2.00000
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    252      -3.1737      2.00000
    253      -3.1420      2.00000
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    256      -3.1057      2.00000
    257      -3.0989      2.00000
    258      -3.0604      2.00000
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    260      -3.0281      2.00000
    261      -3.0143      2.00000
    262      -2.9807      2.00000
    263      -2.9650      2.00000
    264      -2.9504      2.00000
    265      -2.9301      2.00000
    266      -2.9072      2.00000
    267      -2.8526      2.00000
    268      -2.8457      2.00000
    269      -2.7814      2.00000
    270      -2.7263      2.00000
    271      -2.6486      2.00000
    272      -2.6345      2.00000
    273      -2.6038      2.00000
    274      -2.5823      2.00000
    275      -2.5506      2.00000
    276      -2.5191      2.00000
    277      -2.4672      2.00000
    278      -2.3968      2.00000
    279      -1.9854      2.00000
    280      -1.2070      1.99949
    281       2.8498     -0.00000
    282       3.5090     -0.00000
    283       3.6349     -0.00000
    284       3.6729     -0.00000
    285       3.9646     -0.00000
    286       4.1444     -0.00000
    287       4.3243      0.00000
    288       4.6885      0.00000
    289       4.7184      0.00000
    290       4.7273      0.00000
    291       4.7989      0.00000
    292       4.8056      0.00000
    293       4.8811      0.00000
    294       4.9754      0.00000
    295       5.0849      0.00000
    296       5.1868      0.00000
    297       5.3523      0.00000
    298       5.4876      0.00000
    299       5.5788      0.00000
    300       5.6461      0.00000
    301       5.6603      0.00000
    302       5.6832      0.00000
    303       5.7667      0.00000
    304       5.7858      0.00000
    305       5.8147      0.00000
    306       5.9080      0.00000
    307       6.0114      0.00000
    308       6.0454      0.00000
    309       6.0914      0.00000
    310       6.1317      0.00000
    311       6.1464      0.00000
    312       6.1730      0.00000
    313       6.2004      0.00000
    314       6.2985      0.00000
    315       6.3285      0.00000
    316       6.3673      0.00000
    317       6.4296      0.00000
    318       6.4560      0.00000
    319       6.5072      0.00000
    320       6.5256      0.00000
    321       6.5690      0.00000
    322       6.6058      0.00000
    323       6.6206      0.00000
    324       6.6825      0.00000
    325       6.7165      0.00000
    326       6.7429      0.00000
    327       6.7638      0.00000
    328       6.7931      0.00000
    329       6.8010      0.00000
    330       6.8224      0.00000
    331       6.8577      0.00000
    332       6.8762      0.00000
    333       6.8820      0.00000
    334       6.9284      0.00000
    335       6.9404      0.00000
    336       6.9486      0.00000
    337       6.9713      0.00000
    338       6.9939      0.00000
    339       7.0124      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.3974      2.00000
      2     -21.9728      2.00000
      3     -21.8416      2.00000
      4     -21.7361      2.00000
      5     -21.6821      2.00000
      6     -21.5565      2.00000
      7     -21.5219      2.00000
      8     -21.5155      2.00000
      9     -21.4170      2.00000
     10     -21.3417      2.00000
     11     -21.3337      2.00000
     12     -21.2978      2.00000
     13     -21.2613      2.00000
     14     -21.2399      2.00000
     15     -21.2294      2.00000
     16     -21.2137      2.00000
     17     -21.1953      2.00000
     18     -21.1484      2.00000
     19     -20.9961      2.00000
     20     -20.9301      2.00000
     21     -20.8811      2.00000
     22     -20.8395      2.00000
     23     -20.7556      2.00000
     24     -20.7227      2.00000
     25     -20.6607      2.00000
     26     -20.6326      2.00000
     27     -20.6052      2.00000
     28     -20.5629      2.00000
     29     -20.5449      2.00000
     30     -20.5126      2.00000
     31     -20.4965      2.00000
     32     -20.4380      2.00000
     33     -20.3798      2.00000
     34     -20.3269      2.00000
     35     -20.2830      2.00000
     36     -20.2353      2.00000
     37     -20.2180      2.00000
     38     -20.2112      2.00000
     39     -20.1849      2.00000
     40     -20.1596      2.00000
     41     -20.0954      2.00000
     42     -20.0688      2.00000
     43     -20.0300      2.00000
     44     -19.9977      2.00000
     45     -19.9797      2.00000
     46     -19.9451      2.00000
     47     -19.9270      2.00000
     48     -19.9060      2.00000
     49     -19.8827      2.00000
     50     -19.8596      2.00000
     51     -19.8558      2.00000
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    296       5.1253      0.00000
    297       5.2950      0.00000
    298       5.3315      0.00000
    299       5.3947      0.00000
    300       5.5408      0.00000
    301       5.6282      0.00000
    302       5.6839      0.00000
    303       5.7399      0.00000
    304       5.8067      0.00000
    305       5.9618      0.00000
    306       6.0291      0.00000
    307       6.0440      0.00000
    308       6.1521      0.00000
    309       6.1730      0.00000
    310       6.2356      0.00000
    311       6.2784      0.00000
    312       6.3333      0.00000
    313       6.3459      0.00000
    314       6.4035      0.00000
    315       6.4511      0.00000
    316       6.4857      0.00000
    317       6.5056      0.00000
    318       6.5332      0.00000
    319       6.5472      0.00000
    320       6.5730      0.00000
    321       6.6142      0.00000
    322       6.6326      0.00000
    323       6.6985      0.00000
    324       6.7288      0.00000
    325       6.7489      0.00000
    326       6.7606      0.00000
    327       6.8069      0.00000
    328       6.8196      0.00000
    329       6.8260      0.00000
    330       6.8749      0.00000
    331       6.8932      0.00000
    332       6.9134      0.00000
    333       6.9228      0.00000
    334       6.9511      0.00000
    335       6.9750      0.00000
    336       6.9902      0.00000
    337       7.0134      0.00000
    338       7.0315      0.00000
    339       7.0885      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
 19.203  26.797  -0.002  -0.001  -0.001  -0.004  -0.001  -0.002
 26.797  37.399  -0.003  -0.001  -0.002  -0.005  -0.002  -0.003
 -0.002  -0.003   4.282  -0.000   0.000   7.986  -0.000   0.000
 -0.001  -0.001  -0.000   4.282  -0.000  -0.000   7.986  -0.000
 -0.001  -0.002   0.000  -0.000   4.282   0.000  -0.000   7.986
 -0.004  -0.005   7.986  -0.000   0.000  14.904  -0.001   0.000
 -0.001  -0.002  -0.000   7.986  -0.000  -0.001  14.904  -0.001
 -0.002  -0.003   0.000  -0.000   7.986   0.000  -0.001  14.904
 total augmentation occupancy for first ion, spin component:           1
 13.357  -7.078   0.200   0.013   0.075  -0.082  -0.007  -0.033
 -7.078   3.882  -0.118  -0.008  -0.042   0.047   0.004   0.019
  0.200  -0.118   5.979   0.058  -0.119  -1.968  -0.015   0.046
  0.013  -0.008   0.058   6.440   0.022  -0.015  -2.147  -0.010
  0.075  -0.042  -0.119   0.022   5.976   0.046  -0.010  -1.965
 -0.082   0.047  -1.968  -0.015   0.046   0.667   0.005  -0.017
 -0.007   0.004  -0.015  -2.147  -0.010   0.005   0.736   0.003
 -0.033   0.019   0.046  -0.010  -1.965  -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   57496.25660 57501.19189-69119.25347   -43.35764   392.55861  -134.14547
  Hartree 67485.50206 67216.35840-56872.50113    14.46446   434.92332  -104.74465
  E(xc)   -2610.53164 -2609.13800 -2610.79456     0.49723    -0.25021    -0.17622
  Local  ************************118088.27391    35.36705  -849.22498   216.32487
  n-local  -802.25763  -794.39071  -777.32677    -8.89392    -4.18758     0.65426
  augment   335.64964   332.16490   329.74484     0.85379     1.85765     1.30298
  Kinetic 10530.85095 10476.64490 10437.25897    12.53433    29.38482    15.83592
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -20.6388414    -23.3680041    -41.0010192     11.4652880      5.0616255     -4.9483010
  in kB      -14.8649529    -16.8306095    -29.5306412      8.2577778      3.6455934     -3.5639724
  external PRESSURE =     -20.4087345 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
 -----------------------------------------------------------------------------------------------
   0.480E+01 0.110E+02 0.735E+02   -.435E+01 -.102E+02 -.734E+02   -.439E+00 -.744E+00 -.755E-01   -.458E-04 -.919E-04 -.154E-03
   0.227E+01 0.779E+01 0.231E+03   -.243E+01 -.758E+01 -.231E+03   0.844E-01 -.257E+00 -.331E+00   0.192E-04 -.190E-04 0.144E-03
   0.424E+02 0.559E+02 -.459E+03   -.425E+02 -.569E+02 0.459E+03   0.120E+00 0.107E+01 0.349E+00   0.357E-04 -.162E-03 0.549E-03
   0.243E+01 -.908E+01 0.508E+03   -.276E+01 0.118E+02 -.509E+03   0.325E+00 -.270E+01 0.144E+01   -.992E-04 0.561E-05 0.203E-03
   0.188E+02 0.423E+00 -.767E+02   -.158E+02 0.938E+00 0.774E+02   -.300E+01 -.839E+00 -.126E+01   -.248E-04 0.118E-05 -.225E-03
   0.813E+01 0.290E+00 0.375E+03   -.795E+01 -.110E+00 -.375E+03   -.185E+00 -.165E+00 0.269E+00   -.846E-05 -.673E-04 0.399E-03
   -.875E+01 0.659E+01 -.214E+03   0.219E+01 -.348E+01 0.216E+03   0.654E+01 -.306E+01 -.134E+01   -.717E-04 0.749E-04 0.310E-04
   -.263E+00 -.112E+00 0.745E+02   0.133E+00 -.109E+00 -.742E+02   0.227E-01 -.110E-01 -.341E-02   -.271E-04 0.957E-04 -.138E-03
   -.387E+00 0.561E+01 0.227E+03   0.256E+00 -.526E+01 -.227E+03   0.911E-01 -.351E+00 -.281E+00   -.769E-05 0.366E-04 0.155E-03
   0.247E+02 -.636E+02 -.450E+03   -.250E+02 0.625E+02 0.450E+03   0.975E+00 0.966E+00 0.151E-02   -.617E-04 0.146E-03 0.426E-03
   0.324E+01 -.146E+02 0.509E+03   -.347E+01 0.172E+02 -.510E+03   0.228E+00 -.261E+01 0.160E+01   -.116E-03 0.168E-03 0.509E-04
   0.104E+02 0.316E+01 -.103E+03   -.982E+01 -.353E+01 0.102E+03   -.238E+00 0.207E+00 0.752E+00   0.764E-05 0.520E-04 -.275E-03
   0.660E+01 -.219E+01 0.373E+03   -.655E+01 0.218E+01 -.374E+03   -.828E-01 -.152E-01 0.357E+00   -.168E-04 0.217E-04 0.390E-03
   0.794E+00 0.184E+02 -.272E+03   -.379E+00 -.178E+02 0.274E+03   -.406E+00 -.591E+00 -.127E+01   0.852E-04 -.117E-04 0.248E-04
   -.400E+01 -.167E+01 0.812E+02   0.407E+01 0.122E+01 -.816E+02   -.395E-01 0.404E+00 0.236E+00   0.287E-04 -.112E-03 -.236E-03
   -.645E+01 0.633E+01 0.227E+03   0.646E+01 -.605E+01 -.227E+03   0.728E-01 -.319E+00 0.225E+00   -.438E-05 -.532E-06 0.139E-03
   -.458E+02 0.871E+02 -.494E+03   0.430E+02 -.832E+02 0.491E+03   0.286E+01 -.388E+01 0.249E+01   0.761E-05 -.162E-03 0.199E-03
   -.597E+01 -.431E+01 0.511E+03   0.558E+01 0.710E+01 -.513E+03   0.445E+00 -.280E+01 0.155E+01   -.634E-04 0.874E-05 0.299E-03
   0.804E+00 -.171E+02 -.655E+02   -.159E+01 0.183E+02 0.650E+02   0.488E+00 -.326E+00 0.260E+00   0.404E-04 0.129E-03 -.269E-03
   -.124E+01 0.710E+00 0.381E+03   0.128E+01 -.685E+00 -.380E+03   -.273E-01 0.350E-01 -.359E+00   0.877E-04 -.106E-03 0.371E-03
   -.104E+02 -.238E+02 -.229E+03   0.132E+02 0.235E+02 0.228E+03   -.271E+01 0.380E+00 0.156E+01   0.622E-04 0.653E-04 -.872E-04
   -.270E+01 -.846E+01 0.744E+02   0.252E+01 0.747E+01 -.740E+02   0.122E+00 0.912E+00 -.220E+00   -.108E-04 0.366E-04 -.422E-04
   0.507E-01 0.453E+01 0.232E+03   0.332E+00 -.430E+01 -.232E+03   -.315E+00 -.199E+00 0.224E+00   0.263E-04 0.263E-04 0.169E-03
   -.363E+02 -.723E+02 -.475E+03   0.322E+02 0.739E+02 0.479E+03   0.440E+01 -.141E+01 -.374E+01   -.221E-05 0.182E-03 0.420E-03
   -.673E+01 -.682E+01 0.512E+03   0.620E+01 0.961E+01 -.513E+03   0.573E+00 -.278E+01 0.157E+01   -.605E-04 0.222E-03 0.183E-03
   -.358E+01 0.418E+01 -.104E+03   0.249E+01 -.570E+01 0.102E+03   0.143E+01 0.852E+00 0.239E+01   0.143E-04 -.911E-04 -.206E-03
   -.263E+01 -.644E+01 0.385E+03   0.242E+01 0.607E+01 -.385E+03   0.219E+00 0.375E+00 -.903E-01   0.104E-03 0.444E-04 0.334E-03
   -.238E+02 0.145E+02 -.281E+03   0.212E+02 -.154E+02 0.280E+03   0.258E+01 0.836E+00 0.888E+00   -.438E-04 -.156E-04 0.181E-04
   -.245E+02 0.243E+02 -.558E+03   0.279E+02 -.236E+02 0.555E+03   -.337E+01 -.718E+00 0.235E+01   0.201E-03 0.106E-03 0.461E-03
   -.462E+01 0.630E+02 -.574E+03   0.215E+01 -.623E+02 0.571E+03   0.233E+01 -.948E+00 0.307E+01   -.259E-03 -.155E-03 0.684E-03
   0.610E+02 -.297E+02 -.555E+03   -.528E+02 0.289E+02 0.555E+03   -.118E+02 0.202E+01 -.241E+01   -.108E-03 0.122E-03 0.817E-03
   0.768E+02 -.485E+02 0.902E+03   -.966E+02 0.416E+02 -.928E+03   0.198E+02 0.691E+01 0.256E+02   0.444E-04 -.124E-03 -.309E-03
   0.523E+02 -.251E+02 -.115E+03   -.626E+02 0.373E+02 0.128E+03   0.102E+02 -.122E+02 -.129E+02   -.110E-03 -.159E-03 -.335E-03
   0.108E+03 0.537E+01 0.457E+03   -.132E+03 -.709E+01 -.457E+03   0.240E+02 0.173E+01 -.310E+00   -.648E-04 -.639E-04 0.443E-03
   0.912E+02 0.974E+02 -.346E+03   -.101E+03 -.107E+03 0.328E+03   0.103E+02 0.970E+01 0.187E+02   -.411E-04 -.305E-03 0.206E-03
   -.377E+02 0.794E+02 0.863E+03   0.312E+02 -.108E+03 -.848E+03   0.655E+01 0.291E+02 -.145E+02   -.216E-04 -.116E-03 -.352E-03
   -.618E+02 -.286E+02 0.700E+02   0.802E+02 0.382E+02 -.790E+02   -.184E+02 -.980E+01 0.886E+01   -.969E-04 -.118E-03 -.403E-03
   -.858E+02 0.653E+01 0.447E+03   0.107E+03 -.910E+01 -.447E+03   -.211E+02 0.249E+01 -.126E+00   0.263E-04 -.878E-04 0.505E-03
   0.221E+02 -.268E+02 -.624E+03   -.131E+02 0.144E+02 0.641E+03   -.905E+01 0.122E+02 -.168E+02   -.119E-04 0.826E-04 0.503E-03
   0.167E+02 0.975E+02 0.708E+03   -.203E+02 -.120E+03 -.712E+03   0.370E+01 0.230E+02 0.431E+01   -.399E-04 -.757E-04 0.531E-03
   0.623E+02 -.941E+01 -.927E+02   -.763E+02 0.671E+01 0.773E+02   0.135E+02 0.200E+01 0.166E+02   0.109E-03 0.751E-05 -.555E-03
   0.167E+02 -.936E+02 0.640E+03   -.185E+02 0.115E+03 -.636E+03   0.175E+01 -.212E+02 -.449E+01   -.131E-03 -.105E-03 0.472E-03
   0.469E+02 -.893E+02 -.324E+03   -.515E+02 0.107E+03 0.340E+03   0.462E+01 -.178E+02 -.160E+02   -.997E-04 0.129E-05 -.275E-03
   -.214E+02 0.977E+02 0.159E+03   0.283E+02 -.119E+03 -.150E+03   -.678E+01 0.217E+02 -.905E+01   -.554E-05 -.853E-04 -.451E-04
   0.788E+02 0.869E+02 -.867E+03   -.817E+02 -.712E+02 0.898E+03   0.285E+01 -.157E+02 -.311E+02   0.257E-03 -.346E-03 0.712E-03
   -.254E+02 -.454E+02 0.303E+03   0.320E+02 0.586E+02 -.313E+03   -.656E+01 -.131E+02 0.106E+02   -.143E-04 -.106E-03 0.741E-04
   -.573E+02 0.111E+03 -.951E+03   0.616E+02 -.118E+03 0.973E+03   -.437E+01 0.745E+01 -.223E+02   0.193E-04 0.184E-04 0.383E-03
   0.901E+02 -.465E+02 0.892E+03   -.116E+03 0.421E+02 -.912E+03   0.262E+02 0.445E+01 0.204E+02   0.187E-03 -.169E-03 0.141E-03
   0.735E+02 -.455E+02 -.686E+02   -.888E+02 0.547E+02 0.780E+02   0.150E+02 -.896E+01 -.988E+01   -.664E-04 0.101E-03 -.350E-03
   0.103E+03 -.264E+00 0.455E+03   -.127E+03 -.120E+01 -.455E+03   0.241E+02 0.152E+01 -.498E+00   -.816E-04 0.109E-03 0.472E-03
   -.676E+02 -.984E+01 -.441E+03   0.847E+02 -.289E+01 0.429E+03   -.171E+02 0.127E+02 0.118E+02   0.424E-04 0.332E-03 0.139E-03
   -.456E+02 0.853E+02 0.860E+03   0.398E+02 -.114E+03 -.844E+03   0.583E+01 0.288E+02 -.159E+02   0.129E-04 0.414E-03 -.450E-03
   -.517E+02 -.410E+02 0.587E+02   0.662E+02 0.515E+02 -.696E+02   -.146E+02 -.104E+02 0.109E+02   -.487E-04 0.185E-03 -.224E-03
   -.893E+02 0.388E+01 0.447E+03   0.111E+03 -.560E+01 -.446E+03   -.219E+02 0.169E+01 -.249E+00   0.158E-04 0.220E-04 0.516E-03
   -.687E+02 0.787E+02 -.700E+03   0.893E+02 -.866E+02 0.717E+03   -.206E+02 0.793E+01 -.167E+02   -.814E-04 -.473E-04 0.433E-03
   0.986E+01 0.949E+02 0.693E+03   -.121E+02 -.118E+03 -.696E+03   0.225E+01 0.232E+02 0.242E+01   -.517E-04 0.190E-03 0.495E-03
   0.463E+02 0.311E+02 -.145E+03   -.579E+02 -.352E+02 0.128E+03   0.118E+02 0.416E+01 0.171E+02   0.561E-04 0.473E-04 -.310E-03
   0.183E+02 -.986E+02 0.647E+03   -.200E+02 0.120E+03 -.643E+03   0.163E+01 -.211E+02 -.382E+01   -.146E-03 0.716E-04 0.364E-03
   0.576E+02 0.112E+02 -.404E+03   -.692E+02 -.935E+01 0.421E+03   0.116E+02 -.180E+01 -.168E+02   -.139E-04 0.767E-04 -.233E-03
   -.357E+02 0.764E+02 0.131E+03   0.451E+02 -.956E+02 -.118E+03   -.933E+01 0.192E+02 -.133E+02   0.179E-04 0.605E-04 -.633E-04
   -.411E+02 -.395E+02 0.345E+03   0.519E+02 0.499E+02 -.361E+03   -.109E+02 -.104E+02 0.158E+02   0.270E-04 0.793E-04 0.141E-03
   -.931E+02 -.553E+02 -.952E+03   0.102E+03 0.621E+02 0.976E+03   -.912E+01 -.690E+01 -.241E+02   0.130E-03 0.223E-03 0.936E-03
   0.682E+02 -.482E+02 0.908E+03   -.896E+02 0.415E+02 -.933E+03   0.214E+02 0.665E+01 0.248E+02   0.473E-05 -.826E-04 -.808E-04
   0.530E+02 -.171E+02 -.117E+03   -.661E+02 0.308E+02 0.132E+03   0.132E+02 -.138E+02 -.144E+02   0.160E-03 -.228E-03 -.451E-03
   0.600E+02 0.410E+02 0.544E+03   -.762E+02 -.518E+02 -.557E+03   0.162E+02 0.108E+02 0.121E+02   0.320E-04 -.767E-04 0.505E-03
   -.200E+02 0.109E+03 -.352E+03   0.960E+01 -.123E+03 0.333E+03   0.104E+02 0.142E+02 0.187E+02   0.185E-03 -.204E-03 0.605E-04
   -.579E+02 0.821E+02 0.856E+03   0.545E+02 -.111E+03 -.840E+03   0.332E+01 0.289E+02 -.167E+02   0.207E-03 -.161E-03 -.150E-03
   -.788E+02 -.457E+02 0.116E+03   0.968E+02 0.572E+02 -.130E+03   -.180E+02 -.115E+02 0.135E+02   0.140E-04 -.118E-03 -.349E-03
   -.327E+02 0.437E+02 0.344E+03   0.398E+02 -.561E+02 -.329E+03   -.715E+01 0.123E+02 -.157E+02   0.259E-04 -.114E-03 0.392E-03
   -.771E+02 -.102E+03 -.497E+03   0.879E+02 0.126E+03 0.491E+03   -.108E+02 -.235E+02 0.615E+01   -.745E-04 -.522E-04 0.264E-03
   0.135E+00 0.701E+02 0.696E+03   0.294E+00 -.869E+02 -.700E+03   -.370E+00 0.168E+02 0.361E+01   0.105E-03 -.142E-03 0.428E-03
   0.837E+01 0.629E+02 -.128E+03   -.127E+02 -.790E+02 0.114E+03   0.539E+01 0.157E+02 0.124E+02   -.145E-03 -.931E-04 -.232E-03
   0.543E+01 -.823E+02 0.643E+03   -.825E+01 0.102E+03 -.638E+03   0.277E+01 -.197E+02 -.495E+01   0.310E-04 -.153E-03 0.589E-03
   -.797E+01 -.145E+03 -.321E+03   0.519E+00 0.166E+03 0.335E+03   0.747E+01 -.209E+02 -.136E+02   0.168E-03 0.187E-04 -.346E-03
   -.312E+02 0.591E+02 0.147E+03   0.364E+02 -.742E+02 -.135E+03   -.527E+01 0.152E+02 -.118E+02   -.236E-04 -.594E-04 0.249E-04
   0.140E+02 0.209E+03 -.908E+03   -.203E+02 -.233E+03 0.923E+03   0.630E+01 0.241E+02 -.153E+02   -.180E-03 -.129E-03 0.507E-03
   -.146E+02 -.616E+02 0.290E+03   0.180E+02 0.779E+02 -.299E+03   -.333E+01 -.163E+02 0.901E+01   0.561E-04 -.808E-04 0.832E-04
   0.752E+02 0.109E+03 -.100E+04   -.886E+02 -.110E+03 0.103E+04   0.133E+02 0.138E+01 -.293E+02   -.622E-04 -.344E-03 0.120E-02
   0.702E+02 -.466E+02 0.905E+03   -.924E+02 0.407E+02 -.928E+03   0.222E+02 0.589E+01 0.239E+02   -.411E-04 -.232E-03 0.357E-03
   0.461E+02 -.590E+02 -.112E+03   -.573E+02 0.712E+02 0.127E+03   0.110E+02 -.121E+02 -.154E+02   0.981E-04 0.194E-03 -.381E-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   0.315E-04 0.682E-04 0.556E-03
   -.264E+02 0.473E+01 -.493E+03   0.301E+02 -.200E+02 0.482E+03   -.373E+01 0.153E+02 0.107E+02   -.524E-04 0.211E-03 0.274E-03
   -.555E+02 0.823E+02 0.856E+03   0.511E+02 -.111E+03 -.839E+03   0.441E+01 0.289E+02 -.166E+02   0.125E-03 0.446E-03 -.123E-03
   -.601E+02 -.361E+02 0.804E+02   0.751E+02 0.481E+02 -.933E+02   -.151E+02 -.119E+02 0.129E+02   -.165E-04 0.133E-03 -.135E-03
   -.508E+02 0.348E+02 0.359E+03   0.614E+02 -.466E+02 -.345E+03   -.106E+02 0.117E+02 -.134E+02   0.418E-04 0.557E-04 0.424E-03
   -.106E+03 0.574E+02 -.651E+03   0.124E+03 -.653E+02 0.659E+03   -.183E+02 0.800E+01 -.772E+01   -.653E-04 -.818E-04 0.759E-04
   0.464E+01 0.491E+02 0.701E+03   -.470E+01 -.641E+02 -.705E+03   0.129E+00 0.150E+02 0.383E+01   0.117E-03 0.193E-03 0.338E-03
   0.446E+02 0.625E+02 -.179E+03   -.582E+02 -.766E+02 0.164E+03   0.129E+02 0.144E+02 0.173E+02   -.158E-04 0.192E-03 -.310E-03
   0.111E+01 -.922E+02 0.655E+03   -.328E+01 0.113E+03 -.651E+03   0.211E+01 -.205E+02 -.395E+01   0.538E-04 0.111E-03 0.458E-03
   0.260E+02 0.176E+02 -.390E+03   -.363E+02 -.113E+02 0.402E+03   0.103E+02 -.636E+01 -.123E+02   0.999E-04 -.338E-04 -.255E-03
   -.360E+02 0.228E+02 0.127E+03   0.457E+02 -.302E+02 -.112E+03   -.976E+01 0.742E+01 -.144E+02   -.240E-04 0.871E-04 0.271E-04
   0.463E+02 -.962E+02 -.622E+03   -.573E+02 0.966E+02 0.598E+03   0.113E+02 -.237E+00 0.235E+02   0.672E-04 0.334E-03 0.896E-03
   -.232E+02 -.528E+02 0.301E+03   0.288E+02 0.659E+02 -.313E+03   -.563E+01 -.131E+02 0.113E+02   0.445E-04 0.105E-03 0.187E-03
   0.648E+02 -.131E+03 -.876E+03   -.699E+02 0.143E+03 0.896E+03   0.738E+01 -.126E+02 -.189E+02   -.355E-03 0.431E-03 0.124E-02
   0.288E+01 0.961E+02 -.950E+03   0.209E+01 -.103E+03 0.968E+03   -.506E+01 0.618E+01 -.186E+02   -.265E-03 -.460E-04 0.109E-02
   0.347E+01 0.792E+01 -.483E+03   -.259E+02 0.130E+02 0.475E+03   0.224E+02 -.208E+02 0.785E+01   0.740E-04 -.270E-03 0.423E-03
   -.777E+02 -.161E+03 -.949E+03   0.104E+03 0.154E+03 0.977E+03   -.265E+02 0.704E+01 -.277E+02   -.124E-03 -.130E-03 0.675E-03
   -.937E+02 0.100E+02 -.930E+03   0.115E+03 0.215E+02 0.940E+03   -.212E+02 -.315E+02 -.102E+02   0.155E-03 0.107E-03 0.131E-02
   0.926E+02 -.152E+03 -.703E+03   -.107E+03 0.175E+03 0.676E+03   0.146E+02 -.230E+02 0.269E+02   0.106E-04 0.355E-03 0.968E-03
   -.236E+02 -.207E+02 -.929E+03   -.284E+01 0.245E+02 0.951E+03   0.248E+02 -.310E+01 -.196E+02   -.327E-03 0.199E-03 0.991E-03
   0.961E+02 -.973E+02 -.672E+03   -.122E+03 0.114E+03 0.694E+03   0.228E+02 -.151E+02 -.238E+02   -.672E-03 0.429E-03 0.934E-03
   -.121E+02 -.496E+02 0.133E+03   0.142E+02 0.565E+02 -.133E+03   -.212E+01 -.686E+01 -.534E+00   -.284E-04 -.100E-03 -.483E-04
   -.436E+02 -.177E+02 0.210E+03   0.475E+02 0.199E+02 -.217E+03   -.382E+01 -.226E+01 0.708E+01   0.239E-04 -.144E-04 -.161E-03
   -.196E+02 -.466E+02 0.140E+03   0.227E+02 0.532E+02 -.140E+03   -.307E+01 -.656E+01 0.130E+00   -.181E-04 -.459E-04 -.522E-05
   -.430E+02 -.137E+02 0.210E+03   0.467E+02 0.156E+02 -.217E+03   -.373E+01 -.196E+01 0.721E+01   0.192E-04 0.791E-04 -.195E-03
   -.145E+02 -.493E+02 0.135E+03   0.168E+02 0.561E+02 -.134E+03   -.229E+01 -.675E+01 -.476E+00   -.240E-04 -.989E-04 -.174E-04
   -.410E+02 -.153E+02 0.212E+03   0.443E+02 0.174E+02 -.219E+03   -.327E+01 -.211E+01 0.739E+01   0.518E-04 -.328E-04 -.102E-03
   -.170E+02 -.484E+02 0.136E+03   0.196E+02 0.551E+02 -.135E+03   -.259E+01 -.670E+01 -.326E+00   -.435E-04 -.686E-04 0.331E-04
   -.419E+02 -.147E+02 0.211E+03   0.453E+02 0.167E+02 -.219E+03   -.338E+01 -.199E+01 0.737E+01   0.430E-04 0.939E-04 -.130E-03
   -.339E+02 0.381E+02 -.268E+02   0.397E+02 -.411E+02 0.223E+02   -.576E+01 0.294E+01 0.444E+01   0.730E-04 -.799E-04 -.482E-04
   0.459E+02 0.540E+02 -.964E+02   -.518E+02 -.586E+02 0.931E+02   0.582E+01 0.460E+01 0.335E+01   0.438E-04 -.344E-04 0.875E-04
   0.477E+02 -.761E+02 -.145E+03   -.527E+02 0.828E+02 0.145E+03   0.499E+01 -.661E+01 0.538E+00   -.378E-04 -.386E-04 0.116E-03
   -.262E+02 0.752E+02 -.163E+03   0.288E+02 -.829E+02 0.164E+03   -.256E+01 0.774E+01 -.522E+00   0.360E-04 0.666E-04 0.200E-03
   0.283E+02 -.237E+01 -.204E+03   -.319E+02 -.230E+00 0.211E+03   0.366E+01 0.259E+01 -.698E+01   0.512E-04 0.627E-04 0.172E-03
   -.914E+02 -.165E+01 -.171E+03   0.102E+03 0.198E+01 0.175E+03   -.896E+01 -.200E+00 -.330E+01   -.128E-03 0.465E-04 0.523E-04
   -.551E+02 0.252E+02 -.135E+03   0.625E+02 -.294E+02 0.136E+03   -.702E+01 0.392E+01 -.266E+01   -.113E-03 0.457E-04 0.672E-04
   0.422E+02 -.340E+02 -.812E+02   -.411E+02 0.333E+02 0.811E+02   0.209E+01 -.912E+00 0.403E+01   -.532E-04 0.566E-04 0.212E-03
 -----------------------------------------------------------------------------------------------
   -.117E+03 -.347E+02 0.101E+03   0.412E-12 0.192E-12 0.317E-11   0.117E+03 0.348E+02 -.101E+03   -.113E-02 0.144E-02 0.211E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.24931      1.24609      9.03854         0.010493      0.078841      0.103314
      3.64319      1.18663      7.19093        -0.078863     -0.051391     -0.046074
      2.95185      0.85703     14.26108         0.005969     -0.013583     -0.031200
      0.98016      3.85214      3.50165        -0.003087     -0.026116      0.000666
      0.91191      3.70066     10.83196        -0.066424      0.521534     -0.588044
      3.42637      3.59238      5.35134        -0.005933      0.013447     -0.051486
      3.36460      3.36248     12.56217        -0.023053      0.046396      0.038989
      1.25716      6.12920      8.94385        -0.108600     -0.232163      0.266765
      3.70061      6.06168      7.17946        -0.040462     -0.000402      0.072833
      3.18204      5.75042     14.45019         0.659858     -0.134988      0.595667
      1.10768      8.70983      3.42919        -0.003265     -0.005658     -0.010757
      0.86185      8.51466     10.85531         0.356853     -0.163552     -0.031831
      3.50580      8.47334      5.34819        -0.025059     -0.027337     -0.055349
      3.37286      8.17426     12.62994         0.008684     -0.014395      0.030621
      6.08976      1.66641      9.05526         0.029925     -0.041408     -0.201975
      8.47391      0.94253      7.21552         0.080584     -0.031595     -0.080829
      7.93584      1.17885     14.44896        -0.000846     -0.016675     -0.031902
      5.81565      3.57445      3.47499         0.049100     -0.010051      0.019191
      5.84833      4.11701     10.79491        -0.294839      0.847479     -0.174562
      8.25403      3.36542      5.37144         0.012948      0.058596     -0.058099
      8.17574      3.43455     12.55547         0.030638     -0.004876     -0.037680
      6.16166      6.59339      9.01815        -0.059251     -0.078040      0.132630
      8.53625      5.87040      7.14229         0.066589      0.025228      0.050487
      7.95643      6.38227     15.23330         0.222845      0.160068     -0.062624
      5.88685      8.45173      3.45303         0.040096      0.004131      0.030366
      5.75108      8.99104     10.84739         0.336696     -0.668317      0.585212
      8.35242      8.26439      5.29994         0.010190      0.009522     -0.080992
      8.20287      8.33035     12.75807         0.026029      0.016202     -0.056753
      9.40178      3.76026     15.25721         0.103260     -0.025535     -0.096005
      5.29929      2.11725     15.19446        -0.139821     -0.319176     -0.219156
      5.59760      4.97015     16.34513        -3.548702      1.264143     -2.951089
      0.69799      0.14651      2.41642        -0.013437     -0.013344      0.010097
      0.79461      0.27824     10.26788        -0.118916      0.009473     -0.073186
      2.93808      2.34424      6.28344         0.006184      0.015025      0.019995
      2.90779      1.81464     12.93346         0.018855     -0.041197     -0.033280
      1.50512      2.61629      2.51596         0.003846      0.035019      0.000705
      1.52236      2.69321      9.71735        -0.028829     -0.180647     -0.091643
      4.07524      4.76882      6.27120         0.020521     -0.077924     -0.023210
      3.50222      4.24914     13.92903        -0.043012     -0.161379     -0.162155
      4.53334      3.00847      4.30796         0.040919     -0.020423     -0.005286
      4.37021      3.65170     11.25589        -0.464269     -0.701000      1.164532
      2.17067      4.24195      4.54961        -0.046305      0.021305      0.003649
      1.94040      3.96773     12.02102        -0.023039     -0.002568     -0.026077
      2.60550      0.68284      8.34240         0.034459     -0.005372     -0.031383
      1.48432      0.66679     14.94245        -0.035524      0.014952      0.028472
      0.13701      1.40821      7.86991        -0.046768      0.025151     -0.042603
      8.74650      2.22938     15.42783        -0.035381      0.044608      0.039632
      0.49536      5.06854      2.56549        -0.007062     -0.013570      0.012094
      0.69133      5.13438     10.09884        -0.296839      0.186732     -0.504248
      3.00486      7.23003      6.27931        -0.013537      0.057913     -0.022864
      3.69396      6.70402     13.21809        -0.020431     -0.000443     -0.035582
      1.61609      7.42942      2.49391         0.005908      0.000203      0.012177
      1.40408      7.58213      9.65039        -0.035587      0.126468      0.024947
      4.11017      9.66701      6.28089         0.020022     -0.032373      0.009191
      3.67680      9.20777     13.85003         0.006970      0.019707     -0.016308
      4.64460      7.88531      4.34328         0.021024      0.003844      0.016754
      4.28641      8.47814     11.32577         0.220553      0.035597     -0.120119
      2.27596      9.10900      4.49739        -0.020884      0.024951      0.019010
      1.82473      8.40575     12.16857        -0.026634      0.011904     -0.013414
      2.70045      5.62431      8.39224         0.073679      0.020979     -0.086581
      0.28041      6.25708      7.65577        -0.022683      0.063819     -0.096471
      8.94355      5.21303     15.91455         0.019552     -0.085228      0.192957
      5.43753      9.62382      2.44379         0.010552     -0.008777      0.001975
      5.60880      0.78033     10.33861         0.076197     -0.046256      0.244264
      7.96584      1.89758      6.00423        -0.028146      0.031535      0.025151
      7.65303      1.95347     13.02998         0.017481      0.005037      0.001092
      6.33914      2.30596      2.53196        -0.010379      0.021421     -0.004071
      6.42018      3.16217      9.60558         0.088411     -0.060318      0.183865
      8.56655      4.33340      6.63840        -0.013535     -0.095132     -0.047343
      9.01060      4.15888     13.72483        -0.018852     -0.008275     -0.041090
      9.50238      3.20729      4.35038         0.057811     -0.030312     -0.012465
      9.22310      3.17975     11.40751         1.073843     -0.333422     -1.730887
      6.98005      3.94776      4.55312        -0.051729      0.013329     -0.002170
      6.88261      4.23789     12.05018         0.014637      0.015264      0.007137
      7.39455      0.94838      8.42524        -0.088122      0.023074      0.070171
      6.50586      0.96624     15.24121         0.032768     -0.001918      0.029499
      4.95317      1.81032      7.91203         0.071419      0.014644      0.078515
      3.83776      1.48570     15.50189        -0.025843     -0.014401      0.031689
      5.40081      4.76328      2.47208        -0.007676      0.001891     -0.021941
      5.72889      5.64051     10.25825        -0.180923      0.058261     -0.336750
      8.05086      6.77733      5.88571        -0.035159      0.047453     -0.008572
      8.18751      6.98727     13.70900         0.006930      0.022872     -0.060102
      6.37924      7.16884      2.51406         0.012407      0.012521      0.002313
      6.31915      8.09314      9.62248        -0.009396      0.118904     -0.063262
      8.66875      9.20291      6.59193         0.009512     -0.030859      0.005557
      8.64266      9.52536     13.90828        -0.004996      0.019129      0.019192
      9.59971      8.13111      4.27945         0.069369     -0.026053      0.005428
      9.12757      8.07245     11.38136        -0.740092      0.398978      1.692572
      7.08244      8.86113      4.48485        -0.060118      0.038295     -0.015344
      6.75858      8.82414     12.15995         0.006870     -0.001854      0.006079
      7.56425      6.05952      8.42406        -0.016267     -0.008821     -0.016323
      6.50704      5.65453     15.21114         0.297797      0.179640     -0.784126
      5.06937      6.63853      7.82524         0.004618      0.019387     -0.058161
      4.00625      5.79179     15.88422         2.340849     -1.179758      1.120410
      5.56108      3.36477     16.18394        -0.095160     -0.644966     -0.169915
      5.25800      2.56371     13.60625         0.003800      0.048129     -0.080503
      8.06177      7.56912     16.35611         0.000697      0.008338      0.032634
      1.17726      3.57651     15.79514        -0.009336     -0.002825      0.016250
      1.65489      6.26182     14.74076         0.056441      0.036727     -0.028664
      6.14914      5.19598     17.78377        -1.587127      0.711266      1.952130
      3.69166      6.65551     18.62616        -3.525945      1.940423     -2.228170
      1.00570      1.09031      2.51267         0.003112     -0.017476     -0.010480
      1.94674      2.90037      1.69924         0.007443     -0.015696     -0.000408
      0.93543      5.96285      2.56643         0.010001      0.010529     -0.008236
      2.04724      7.67811      1.65985         0.000070     -0.015486      0.006766
      5.77267      0.81621      2.53088         0.002575     -0.016816     -0.024697
      6.71537      2.57148      1.67677         0.000577     -0.012678      0.008663
      5.77530      5.68547      2.53725         0.013083      0.017672     -0.006897
      6.76885      7.42156      1.66092         0.004361     -0.017963      0.010630
      5.99153      2.18526     13.07294         0.039267     -0.015029     -0.028218
      0.79982      0.11457     14.51621         0.006447     -0.001739     -0.001870
      7.46807      8.33267     16.26301         0.003714      0.009529      0.015022
      1.46255      2.64154     15.84381         0.017857     -0.003849      0.001020
      1.24699      5.94370     15.56483         0.004213     -0.011039      0.067947
      7.03340      5.21204     18.08389         1.758430      0.130678      0.453096
      4.50427      6.19614     18.86758         0.365388     -0.293915     -1.502332
      3.25163      6.83522     17.59272         3.173950     -1.601805      3.973798
 -----------------------------------------------------------------------------------
    total drift:                                0.081092      0.079680      0.014535


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -845.4630284948 eV

  energy  without entropy=     -845.4746243464  energy(sigma->0) =     -845.46689378
 


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




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



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   0.517   2.115
    2        0.619   0.978   0.513   2.110
    3        0.631   0.984   0.501   2.115
    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        0.606   0.927   0.473   2.005
    8        0.620   0.983   0.518   2.121
    9        0.619   0.978   0.513   2.111
   10        0.625   0.970   0.491   2.087
   11        0.627   0.983   0.505   2.115
   12        0.620   0.982   0.516   2.118
   13        0.619   0.975   0.508   2.102
   14        0.624   0.988   0.518   2.129
   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   2.127
   20        0.617   0.981   0.519   2.118
   21        0.636   1.032   0.558   2.226
   22        0.619   0.988   0.526   2.134
   23        0.621   0.989   0.524   2.133
   24        0.620   0.950   0.475   2.045
   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   1.936
   29        0.624   0.960   0.478   2.062
   30        0.628   0.978   0.496   2.101
   31        0.621   0.962   0.492   2.075
   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        1.236   2.978   0.006   4.220
   36        1.238   2.972   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   3.000   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        1.236   2.990   0.006   4.231
   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        1.232   3.000   0.005   4.238
   58        1.234   2.992   0.005   4.231
   59        1.233   2.994   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   2.956   0.006   4.202
   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   4.241
   75        1.232   3.005   0.005   4.241
   76        1.241   2.954   0.007   4.202
   77        1.231   3.005   0.005   4.241
   78        1.243   2.970   0.008   4.221
   79        1.239   2.973   0.009   4.221
   80        1.234   3.001   0.006   4.241
   81        1.235   2.994   0.006   4.235
   82        1.229   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   4.203
   89        1.233   2.995   0.005   4.233
   90        1.229   2.980   0.004   4.214
   91        1.231   3.008   0.005   4.244
   92        1.240   3.000   0.007   4.247
   93        1.231   3.007   0.005   4.242
   94        1.240   2.903   0.005   4.147
   95        1.234   3.003   0.005   4.242
   96        1.244   2.986   0.010   4.241
   97        1.243   2.956   0.011   4.210
   98        1.245   2.958   0.011   4.214
   99        1.244   2.958   0.011   4.214
  100        1.229   3.041   0.010   4.280
  101        1.231   2.903   0.009   4.143
  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   0.154
  111        0.148   0.006   0.000   0.154
  112        0.152   0.006   0.000   0.159
  113        0.148   0.006   0.000   0.154
  114        0.152   0.006   0.000   0.158
  115        0.160   0.007   0.001   0.167
  116        0.154   0.006   0.000   0.160
  117        0.112   0.003   0.000   0.115
--------------------------------------------------
tot         108.07  239.35   16.14  363.56
 

 total amount of memory used by VASP MPI-rank0   426138. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12072. 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):     1070.489
                            User time (sec):      873.578
                          System time (sec):      196.911
                         Elapsed time (sec):     1072.110
  
                   Maximum memory used (kb):      943704.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       314286
                          Major page faults:            0
                 Voluntary context switches:        24124