iterations/neb0_image02_iter77_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 2025.07.02  01:50:11
 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  0.301  0.088  0.608-  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 1.60  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  0.335  0.589  0.619-  39 1.62  99 1.63  51 1.64  94 1.66
  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 1.64
  13  0.360  0.870  0.228-  58 1.62  56 1.63  54 1.63  50 1.63
  14  0.347  0.837  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  0.815  0.122  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  0.840  0.354  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  0.821  0.654  0.649-  92 1.63  97 1.64  82 1.65  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 1.67
  27  0.857  0.848  0.226-  87 1.62  89 1.62  81 1.63  85 1.63
  28  0.843  0.857  0.544-  90 1.64  82 1.64  88 1.67  86 1.72
  29  0.967  0.386  0.651-  98 1.62  70 1.63  62 1.66  47 1.67
  30  0.543  0.213  0.647-  95 1.62  78 1.62  96 1.65  76 1.67
  31  0.573  0.511  0.692-  92 1.63 100 1.64  95 1.64  94 1.64
  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  0.297  0.186  0.551-   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  0.360  0.435  0.594-  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  0.408  0.513-   5 1.60   7 1.64
  44  0.267  0.070  0.356-   1 1.63   2 1.63
  45  0.150  0.070  0.637- 111 0.98   3 1.63
  46  0.014  0.145  0.336-  16 1.62   1 1.62
  47  0.896  0.231  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  0.386  0.689  0.567-  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  0.376  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  0.188  0.857  0.519-  14 1.63  12 1.64
  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  0.922  0.535  0.680-  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  0.786  0.202  0.556-  17 1.64  21 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  0.927  0.428  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  0.707  0.436  0.514-  21 1.60  19 1.63
  75  0.759  0.097  0.360-  15 1.62  16 1.62
  76  0.668  0.096  0.650-  17 1.65  30 1.67
  77  0.508  0.186  0.338-  15 1.62   2 1.62
  78  0.393  0.151  0.661-  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  0.847  0.719  0.585-  28 1.64  24 1.65
  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  0.889  0.979  0.593-  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 1.67
  89  0.727  0.909  0.191-  27 1.62  25 1.63
  90  0.694  0.906  0.519-  28 1.64  26 1.67
  91  0.776  0.622  0.360-  22 1.61  23 1.62
  92  0.675  0.573  0.643-  31 1.63  24 1.63
  93  0.520  0.681  0.334-  22 1.62   9 1.62
  94  0.425  0.585  0.679-  31 1.64  10 1.66
  95  0.574  0.343  0.688-  30 1.62  31 1.64
  96  0.538  0.258  0.579- 110 0.98  30 1.65
  97  0.826  0.773  0.698- 112 0.97  24 1.64
  98  0.123  0.365  0.673- 113 0.98  29 1.62
  99  0.183  0.647  0.635- 114 0.97  10 1.63
 100  0.620  0.551  0.756- 115 0.97  31 1.64
 101  0.384  0.679  0.798- 117 0.97 116 0.98
 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  0.616  0.223  0.557-  96 0.98
 111  0.079  0.012  0.619-  45 0.98
 112  0.768  0.854  0.694-  97 0.97
 113  0.151  0.269  0.675-  98 0.98
 114  0.137  0.609  0.668-  99 0.97
 115  0.717  0.541  0.766- 100 0.97
 116  0.474  0.635  0.802- 101 0.98
 117  0.372  0.676  0.756- 101 0.97
 
  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
     0.300540710  0.087741580  0.607940750
     0.100588280  0.395321690  0.149466450
     0.093584120  0.379775790  0.462357350
     0.351627540  0.368663690  0.228419640
     0.345188120  0.344560880  0.535944430
     0.129014380  0.629002680  0.381764090
     0.379771060  0.622072670  0.306452210
     0.335278440  0.589069060  0.618776730
     0.113674940  0.893836370  0.146373460
     0.088446230  0.873807900  0.463354090
     0.359778970  0.869567420  0.228284980
     0.347299400  0.836797480  0.539377280
     0.624954360  0.171013630  0.386519890
     0.869625200  0.096726550  0.307991330
     0.815126550  0.121989740  0.616717590
     0.596824860  0.366824000  0.148328510
     0.600177920  0.422503420  0.460775710
     0.847060570  0.345371980  0.229277340
     0.839663060  0.354068160  0.535980860
     0.632333060  0.676639460  0.384935890
     0.876022650  0.602443330  0.304865390
     0.821141560  0.653731280  0.648828990
     0.604131450  0.867349610  0.147390900
     0.590198110  0.922695630  0.463016180
     0.857158160  0.848123600  0.226225730
     0.843031950  0.856789850  0.544306390
     0.966882040  0.386098290  0.651024040
     0.543377310  0.212788420  0.646879420
     0.572570930  0.510773540  0.691605470
     0.071630900  0.015035030  0.103143590
     0.081545470  0.028553750  0.438279890
     0.301517090  0.240574990  0.268205930
     0.296570880  0.185751030  0.551210870
     0.154460790  0.268494270  0.107392780
     0.156230530  0.276387880  0.414780930
     0.418217110  0.489394400  0.267683350
     0.360180010  0.435371300  0.594415150
     0.465228860  0.308741110  0.183883260
     0.448488080  0.374751720  0.480452550
     0.222762120  0.435325040  0.194198260
     0.199124470  0.407695480  0.513087390
     0.267386660  0.070075480  0.356091680
     0.149572500  0.069804560  0.636820930
     0.014060210  0.144516440  0.335923740
     0.895679670  0.230935290  0.658924730
     0.050835280  0.520153610  0.109506800
     0.070946690  0.526909560  0.431064390
     0.308369970  0.741974180  0.268029470
     0.386364290  0.689020740  0.566706200
     0.165848960  0.762435580  0.106451320
     0.144091950  0.778107870  0.411922460
     0.421801500  0.992065710  0.268097030
     0.375613160  0.945110950  0.590790510
     0.476646580  0.809220990  0.185390860
     0.439887790  0.870059420  0.483435260
     0.233567780  0.934800750  0.191968920
     0.187913390  0.856567650  0.519214670
     0.277130490  0.577188220  0.358219160
     0.028776840  0.642126010  0.326783080
     0.922298140  0.535284430  0.679891080
     0.558020050  0.987633710  0.104312280
     0.575597370  0.080080930  0.441298820
     0.817485420  0.194736880  0.256287820
     0.786178380  0.202245190  0.556395180
     0.650547020  0.236646640  0.108075400
     0.658864220  0.324513710  0.410010080
     0.879132240  0.444710860  0.283357100
     0.926567650  0.428178830  0.585654870
     0.975171350  0.329144490  0.185693880
     0.946510770  0.326317920  0.486924250
     0.716320310  0.405134160  0.194347980
     0.706524000  0.435705010  0.514320290
     0.758857240  0.097326340  0.359627710
     0.668016080  0.095724690  0.649681900
     0.508313220  0.185781620  0.337721450
     0.392552380  0.151224600  0.660910760
     0.554252460  0.488826760  0.105519570
     0.587921280  0.578851370  0.437868720
     0.826210130  0.695515520  0.251228870
     0.846977480  0.718736530  0.584517740
     0.654662910  0.735694320  0.107311550
     0.648495940  0.830549300  0.410731260
     0.889620620  0.944438600  0.281373530
     0.888691420  0.979397440  0.593332140
     0.985159100  0.834446620  0.182666500
     0.936706760  0.828426050  0.485808030
     0.726827210  0.909363450  0.191433660
     0.693864670  0.905838610  0.519110040
     0.776272950  0.621851440  0.359577360
     0.675048290  0.572577970  0.642825350
     0.520238550  0.681272050  0.334016810
     0.424876310  0.585464920  0.678804290
     0.573722330  0.342736380  0.688034810
     0.537968530  0.257756590  0.578831870
     0.825666450  0.773279160  0.697906860
     0.123239850  0.365148650  0.673054340
     0.182966980  0.646652850  0.634561110
     0.619856760  0.551067150  0.756488110
     0.384353160  0.678937740  0.797627630
     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
     0.616314550  0.223272660  0.556570910
     0.079077960  0.012268010  0.619193840
     0.767978640  0.854093080  0.694236320
     0.150874700  0.268766830  0.675407430
     0.136807030  0.609002870  0.667929590
     0.716561240  0.540836060  0.765500140
     0.473997420  0.635017840  0.801932710
     0.371930220  0.675803160  0.756430840

  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
   0.30054071  0.08774158  0.60794075
   0.10058828  0.39532169  0.14946645
   0.09358412  0.37977579  0.46235735
   0.35162754  0.36866369  0.22841964
   0.34518812  0.34456088  0.53594443
   0.12901438  0.62900268  0.38176409
   0.37977106  0.62207267  0.30645221
   0.33527844  0.58906906  0.61877673
   0.11367494  0.89383637  0.14637346
   0.08844623  0.87380790  0.46335409
   0.35977897  0.86956742  0.22828498
   0.34729940  0.83679748  0.53937728
   0.62495436  0.17101363  0.38651989
   0.86962520  0.09672655  0.30799133
   0.81512655  0.12198974  0.61671759
   0.59682486  0.36682400  0.14832851
   0.60017792  0.42250342  0.46077571
   0.84706057  0.34537198  0.22927734
   0.83966306  0.35406816  0.53598086
   0.63233306  0.67663946  0.38493589
   0.87602265  0.60244333  0.30486539
   0.82114156  0.65373128  0.64882899
   0.60413145  0.86734961  0.14739090
   0.59019811  0.92269563  0.46301618
   0.85715816  0.84812360  0.22622573
   0.84303195  0.85678985  0.54430639
   0.96688204  0.38609829  0.65102404
   0.54337731  0.21278842  0.64687942
   0.57257093  0.51077354  0.69160547
   0.07163090  0.01503503  0.10314359
   0.08154547  0.02855375  0.43827989
   0.30151709  0.24057499  0.26820593
   0.29657088  0.18575103  0.55121087
   0.15446079  0.26849427  0.10739278
   0.15623053  0.27638788  0.41478093
   0.41821711  0.48939440  0.26768335
   0.36018001  0.43537130  0.59441515
   0.46522886  0.30874111  0.18388326
   0.44848808  0.37475172  0.48045255
   0.22276212  0.43532504  0.19419826
   0.19912447  0.40769548  0.51308739
   0.26738666  0.07007548  0.35609168
   0.14957250  0.06980456  0.63682093
   0.01406021  0.14451644  0.33592374
   0.89567967  0.23093529  0.65892473
   0.05083528  0.52015361  0.10950680
   0.07094669  0.52690956  0.43106439
   0.30836997  0.74197418  0.26802947
   0.38636429  0.68902074  0.56670620
   0.16584896  0.76243558  0.10645132
   0.14409195  0.77810787  0.41192246
   0.42180150  0.99206571  0.26809703
   0.37561316  0.94511095  0.59079051
   0.47664658  0.80922099  0.18539086
   0.43988779  0.87005942  0.48343526
   0.23356778  0.93480075  0.19196892
   0.18791339  0.85656765  0.51921467
   0.27713049  0.57718822  0.35821916
   0.02877684  0.64212601  0.32678308
   0.92229814  0.53528443  0.67989108
   0.55802005  0.98763371  0.10431228
   0.57559737  0.08008093  0.44129882
   0.81748542  0.19473688  0.25628782
   0.78617838  0.20224519  0.55639518
   0.65054702  0.23664664  0.10807540
   0.65886422  0.32451371  0.41001008
   0.87913224  0.44471086  0.28335710
   0.92656765  0.42817883  0.58565487
   0.97517135  0.32914449  0.18569388
   0.94651077  0.32631792  0.48692425
   0.71632031  0.40513416  0.19434798
   0.70652400  0.43570501  0.51432029
   0.75885724  0.09732634  0.35962771
   0.66801608  0.09572469  0.64968190
   0.50831322  0.18578162  0.33772145
   0.39255238  0.15122460  0.66091076
   0.55425246  0.48882676  0.10551957
   0.58792128  0.57885137  0.43786872
   0.82621013  0.69551552  0.25122887
   0.84697748  0.71873653  0.58451774
   0.65466291  0.73569432  0.10731155
   0.64849594  0.83054930  0.41073126
   0.88962062  0.94443860  0.28137353
   0.88869142  0.97939744  0.59333214
   0.98515910  0.83444662  0.18266650
   0.93670676  0.82842605  0.48580803
   0.72682721  0.90936345  0.19143366
   0.69386467  0.90583861  0.51911004
   0.77627295  0.62185144  0.35957736
   0.67504829  0.57257797  0.64282535
   0.52023855  0.68127205  0.33401681
   0.42487631  0.58546492  0.67880429
   0.57372233  0.34273638  0.68803481
   0.53796853  0.25775659  0.57883187
   0.82566645  0.77327916  0.69790686
   0.12323985  0.36514865  0.67305434
   0.18296698  0.64665285  0.63456111
   0.61985676  0.55106715  0.75648811
   0.38435316  0.67893774  0.79762763
   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
   0.61631455  0.22327266  0.55657091
   0.07907796  0.01226801  0.61919384
   0.76797864  0.85409308  0.69423632
   0.15087470  0.26876683  0.67540743
   0.13680703  0.60900287  0.66792959
   0.71656124  0.54083606  0.76550014
   0.47399742  0.63501784  0.80193271
   0.37193022  0.67580316  0.75643084
 
 position of ions in cartesian coordinates  (Angst):
   1.24931020  1.24608630  9.03853857
   3.64318902  1.18663182  7.19093193
   2.92856485  0.85498203 14.24264135
   0.98016439  3.85214105  3.50165216
   0.91191361  3.70065683 10.83196004
   3.42637127  3.59237697  5.35134223
   3.36362350  3.35751147 12.55593460
   1.25715740  6.12920339  8.94384694
   3.70061074  6.06167516  7.17946431
   3.26706041  5.74007742 14.49650322
   1.10768499  8.70982762  3.42919058
   0.86184837  8.51466380 10.85531135
   3.50580141  8.47334320  5.34818746
   3.38419649  8.15402242 12.63635832
   6.08975527  1.66641154  9.05526430
   8.47390623  0.94253446  7.21552232
   7.94285394  1.18870706 14.44826235
   5.81565242  3.57445044  3.47499287
   5.84832571  4.11700853 10.79490589
   8.25402925  3.36541509  5.37143615
   8.18194555  3.45015345 12.55678807
   6.16165568  6.59339142  9.01815485
   8.53624503  5.87040059  7.14228880
   8.00146613  6.37016679 15.20055795
   5.88685017  8.45173215  3.45302684
   5.75107925  8.99104148 10.84739490
   8.35242340  8.26438776  5.29994401
   8.21477309  8.34883447 12.75183593
   9.42160800  3.76226529 15.25198288
   5.29484239  2.07347846 15.15488405
   5.57931436  4.97714082 16.20271164
   0.69799441  0.14650614  2.41641502
   0.79460515  0.27823688 10.26788101
   2.93807901  2.34423969  6.28344270
   2.88988156  1.81001748 12.91359187
   1.50511537  2.61629409  2.51596368
   1.52236028  2.69321195  9.71735490
   4.07524135  4.76881564  6.27119987
   3.50970928  4.24239727 13.92576792
   4.53333889  3.00847217  4.30795817
   4.37021137  3.65170068 11.25588860
   2.17066538  4.24194649  4.54961469
   1.94033256  3.97271522 12.02044718
   2.60550118  0.68283790  8.34240193
   1.45748230  0.68019797 14.91923697
   0.13700719  1.40821444  7.86991389
   8.72778932  2.25030737 15.43707772
   0.49535524  5.06854322  2.56549027
   0.69132725  5.13437536 10.09883859
   3.00485567  7.23003384  6.27930865
   3.76485728  6.71403858 13.27661151
   1.61608534  7.42941627  2.49390746
   1.40407807  7.58213208  9.65038758
   4.11016879  9.66700574  6.28089143
   3.66009483  9.20946353 13.84085102
   4.64459680  7.88530828  4.34327774
   4.28640739  8.47813741 11.32576657
   2.27595919  9.10899764  4.49738643
   1.83108820  8.34666928 12.16399514
   2.70044818  5.62430672  8.39224385
   0.28041074  6.25708132  7.65576943
   8.98716821  5.21598278 15.92827066
   5.43752593  9.62381891  2.44379472
   5.60880496  0.78033421 10.33860754
   7.96583953  1.89757847  6.00422903
   7.66077371  1.97074185 13.03504823
   6.33913834  2.30596059  2.53195589
   6.42018380  3.16216543  9.60558495
   8.56654587  4.33340493  6.63839946
   9.02877168  4.17231154 13.72053488
   9.50238169  3.20728924  4.35037680
   9.22310383  3.17974623 11.40750551
   6.98005432  3.94775690  4.55312228
   6.88459594  4.24564904 12.04933117
   7.39454778  0.94837900  8.42524291
   6.50936245  0.93277201 15.22053965
   4.95316668  1.81031556  7.91203006
   3.82515601  1.47358089 15.48360579
   5.40081333  4.76328437  2.47207872
   5.72889309  5.64051298 10.25824825
   8.05085589  6.77732579  5.88570957
   8.25321960  7.00359874 13.69389457
   6.37924489  7.16884088  2.51406065
   6.31915196  8.09313815  9.62248053
   8.66874800  9.20291194  6.59192902
   8.65969358  9.54356206 13.90039551
   9.59970552  8.13111489  4.27945231
   9.12757042  8.07244853 11.38135507
   7.08243692  8.86112845  4.48484653
   6.76123938  8.82678128 12.16154390
   7.56425203  6.05951942  8.42406333
   6.57788655  5.57938296 15.05990660
   5.06937091  6.63853286  7.82523894
   4.14013073  5.70495753 15.90280969
   5.59053397  3.33973296 16.11905936
   5.24213751  2.51166270 13.56068782
   8.04555810  7.53507958 16.35033859
   1.20088854  3.55812529 15.76810170
   1.78288880  6.30119230 14.86629463
   6.04008262  5.36977465 17.72276136
   3.74526018  6.61578660 18.68656487
   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
   6.00556620  2.17564025 13.03916518
   0.77056095  0.11954342 14.50627514
   7.48342962  8.32255628 16.26434635
   1.47017136  2.61895000 15.82322914
   1.33309148  5.93431885 15.64804070
   6.98240202  5.27007964 17.93389232
   4.61878254  6.18781704 18.78742291
   3.62420708  6.58524225 17.72141966
 


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


 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   426143. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12077. 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         1348
 Maximum index for augmentation-charges         1358 (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) : 0.4234881E+04  (-0.2386633E+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  =     46200.37316184
  -Hartree energ DENC   =    -76303.64013773
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.04151763
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01328482
  eigenvalues    EBANDS =     -1934.96721555
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      4234.88052742 eV

  energy without entropy =     4234.86724260  energy(sigma->0) =     4234.87609915


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




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



 eigenvalue-minimisations  :  3357
 total energy-change (2. order) :-0.4665183E+04  (-0.4563417E+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  =     46200.37316184
  -Hartree energ DENC   =    -76303.64013773
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.04151763
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01450484
  eigenvalues    EBANDS =     -6600.15126340
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -430.30230042 eV

  energy without entropy =     -430.31680526  energy(sigma->0) =     -430.30713536


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) :-0.5130810E+03  (-0.5108737E+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  =     46200.37316184
  -Hartree energ DENC   =    -76303.64013773
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.04151763
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01233459
  eigenvalues    EBANDS =     -7113.23009879
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -943.38330604 eV

  energy without entropy =     -943.39564064  energy(sigma->0) =     -943.38741758


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




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



 eigenvalue-minimisations  :  3183
 total energy-change (2. order) :-0.1221292E+02  (-0.1216723E+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  =     46200.37316184
  -Hartree energ DENC   =    -76303.64013773
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.04151763
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01223876
  eigenvalues    EBANDS =     -7125.44292524
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.59622833 eV

  energy without entropy =     -955.60846709  energy(sigma->0) =     -955.60030791


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




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



 eigenvalue-minimisations  :  3192
 total energy-change (2. order) :-0.4011808E+00  (-0.4006376E+00)
 number of electron     559.9999868 magnetization 
 augmentation part       51.8853763 magnetization 

 Broyden mixing:
  rms(total) = 0.81266E+01    rms(broyden)= 0.81210E+01
  rms(prec ) = 0.84380E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46200.37316184
  -Hartree energ DENC   =    -76303.64013773
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1717.04151763
  PAW double counting   =     27024.44560936   -26605.10286395
  entropy T*S    EENTRO =         0.01221518
  eigenvalues    EBANDS =     -7125.84408243
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -955.99740910 eV

  energy without entropy =     -956.00962428  energy(sigma->0) =     -956.00148083


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




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



 eigenvalue-minimisations  :  3057
 total energy-change (2. order) : 0.1080187E+03  (-0.4704570E+02)
 number of electron     559.9999892 magnetization 
 augmentation part       42.2473162 magnetization 

 Broyden mixing:
  rms(total) = 0.37649E+01    rms(broyden)= 0.37626E+01
  rms(prec ) = 0.37976E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1352
  1.1352

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46200.37316184
  -Hartree energ DENC   =    -77607.35436542
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1799.98525736
  PAW double counting   =     45928.93836138   -45532.30707865
  entropy T*S    EENTRO =         0.01159581
  eigenvalues    EBANDS =     -5774.34280068
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.97869737 eV

  energy without entropy =     -847.99029318  energy(sigma->0) =     -847.98256264


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




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



 eigenvalue-minimisations  :  3534
 total energy-change (2. order) : 0.4706462E+00  (-0.1440354E+01)
 number of electron     559.9999892 magnetization 
 augmentation part       41.5670359 magnetization 

 Broyden mixing:
  rms(total) = 0.14619E+01    rms(broyden)= 0.14616E+01
  rms(prec ) = 0.14898E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2793
  1.2793  1.2793

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46200.37316184
  -Hartree energ DENC   =    -77815.25384424
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1811.16550494
  PAW double counting   =     65624.52987890   -65227.57671291
  entropy T*S    EENTRO =         0.01159584
  eigenvalues    EBANDS =     -5577.47480655
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.50805119 eV

  energy without entropy =     -847.51964703  energy(sigma->0) =     -847.51191647


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




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



 eigenvalue-minimisations  :  3156
 total energy-change (2. order) : 0.3377523E+00  (-0.9578895E-01)
 number of electron     559.9999891 magnetization 
 augmentation part       41.7798648 magnetization 

 Broyden mixing:
  rms(total) = 0.59259E+00    rms(broyden)= 0.59257E+00
  rms(prec ) = 0.60987E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5583
  1.0868  1.0868  2.5013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46200.37316184
  -Hartree energ DENC   =    -77911.58764678
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1815.13964477
  PAW double counting   =     75688.49801315   -75291.60395526
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5484.71828341
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.17029884 eV

  energy without entropy =     -847.18189469  energy(sigma->0) =     -847.17416412


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




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



 eigenvalue-minimisations  :  3192
 total energy-change (2. order) : 0.4730360E-01  (-0.4080848E-01)
 number of electron     559.9999891 magnetization 
 augmentation part       41.7055267 magnetization 

 Broyden mixing:
  rms(total) = 0.85524E-01    rms(broyden)= 0.85479E-01
  rms(prec ) = 0.96154E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5006
  2.5209  1.0378  1.0378  1.4061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46200.37316184
  -Hartree energ DENC   =    -78034.93706848
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.04785944
  PAW double counting   =     83534.08034135   -83137.75942426
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5366.65663197
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.12299524 eV

  energy without entropy =     -847.13459109  energy(sigma->0) =     -847.12686052


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




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



 eigenvalue-minimisations  :  3093
 total energy-change (2. order) :-0.6430432E-02  (-0.7186584E-02)
 number of electron     559.9999891 magnetization 
 augmentation part       41.6620670 magnetization 

 Broyden mixing:
  rms(total) = 0.59226E-01    rms(broyden)= 0.59197E-01
  rms(prec ) = 0.67499E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3854
  2.5540  1.6688  1.0279  1.0279  0.6485

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46200.37316184
  -Hartree energ DENC   =    -78057.82343662
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.59936543
  PAW double counting   =     83094.39418783   -82698.03702928
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5344.36444173
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.12942567 eV

  energy without entropy =     -847.14102152  energy(sigma->0) =     -847.13329095


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




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



 eigenvalue-minimisations  :  3120
 total energy-change (2. order) : 0.9483690E-04  (-0.6677268E-03)
 number of electron     559.9999891 magnetization 
 augmentation part       41.6756258 magnetization 

 Broyden mixing:
  rms(total) = 0.33488E-01    rms(broyden)= 0.33484E-01
  rms(prec ) = 0.42390E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4739
  2.5017  2.2522  1.0323  1.0323  1.0124  1.0124

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46200.37316184
  -Hartree energ DENC   =    -78068.40493163
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.70339602
  PAW double counting   =     82882.14357902   -82485.70468792
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5333.96861501
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.12933083 eV

  energy without entropy =     -847.14092668  energy(sigma->0) =     -847.13319612


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




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



 eigenvalue-minimisations  :  3030
 total energy-change (2. order) :-0.1457814E-02  (-0.6986195E-03)
 number of electron     559.9999891 magnetization 
 augmentation part       41.6760159 magnetization 

 Broyden mixing:
  rms(total) = 0.11826E-01    rms(broyden)= 0.11814E-01
  rms(prec ) = 0.20942E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5030
  2.9542  2.5215  1.1470  1.1470  0.8973  0.9270  0.9270

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46200.37316184
  -Hartree energ DENC   =    -78085.07758526
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.84273250
  PAW double counting   =     82563.31668263   -82166.81221763
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5317.50232957
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.13078865 eV

  energy without entropy =     -847.14238450  energy(sigma->0) =     -847.13465393


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




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



 eigenvalue-minimisations  :  3210
 total energy-change (2. order) :-0.3640330E-02  (-0.4432396E-03)
 number of electron     559.9999891 magnetization 
 augmentation part       41.6812428 magnetization 

 Broyden mixing:
  rms(total) = 0.13505E-01    rms(broyden)= 0.13499E-01
  rms(prec ) = 0.17637E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5046
  3.1312  2.5411  1.1457  1.1457  1.1475  1.1475  0.8889  0.8889

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46200.37316184
  -Hartree energ DENC   =    -78097.54808761
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.91225385
  PAW double counting   =     82465.24669974   -82068.69327229
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5305.15395135
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.13442898 eV

  energy without entropy =     -847.14602483  energy(sigma->0) =     -847.13829426


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




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



 eigenvalue-minimisations  :  3111
 total energy-change (2. order) :-0.4308554E-02  (-0.2916669E-03)
 number of electron     559.9999891 magnetization 
 augmentation part       41.6807761 magnetization 

 Broyden mixing:
  rms(total) = 0.93510E-02    rms(broyden)= 0.93426E-02
  rms(prec ) = 0.12198E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5950
  3.4927  2.4577  2.1705  1.1333  1.1333  0.8962  1.0338  1.0189  1.0189

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46200.37316184
  -Hartree energ DENC   =    -78104.83155814
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.93736070
  PAW double counting   =     82516.35476335   -82119.80070030
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5297.90053183
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.13873753 eV

  energy without entropy =     -847.15033338  energy(sigma->0) =     -847.14260282


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




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



 eigenvalue-minimisations  :  3111
 total energy-change (2. order) :-0.4847054E-02  (-0.1164226E-03)
 number of electron     559.9999891 magnetization 
 augmentation part       41.6785504 magnetization 

 Broyden mixing:
  rms(total) = 0.34291E-02    rms(broyden)= 0.34230E-02
  rms(prec ) = 0.53297E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7112
  4.8212  2.7676  2.4883  1.0841  1.0841  1.0808  1.0808  0.9109  0.9109  0.8833

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46200.37316184
  -Hartree energ DENC   =    -78112.97826145
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.97087321
  PAW double counting   =     82610.86769097   -82214.32191393
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5289.78390207
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.14358459 eV

  energy without entropy =     -847.15518044  energy(sigma->0) =     -847.14744987


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




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



 eigenvalue-minimisations  :  3111
 total energy-change (2. order) :-0.2348495E-02  (-0.4151969E-04)
 number of electron     559.9999891 magnetization 
 augmentation part       41.6773439 magnetization 

 Broyden mixing:
  rms(total) = 0.36342E-02    rms(broyden)= 0.36328E-02
  rms(prec ) = 0.43130E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7174
  5.3426  2.8263  2.4700  1.0324  1.0324  1.2257  1.0220  1.0220  1.1041  0.9552
  0.8589

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46200.37316184
  -Hartree energ DENC   =    -78117.16638818
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.97521682
  PAW double counting   =     82629.72175755   -82233.18003141
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5285.59841655
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.14593308 eV

  energy without entropy =     -847.15752893  energy(sigma->0) =     -847.14979836


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




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



 eigenvalue-minimisations  :  3084
 total energy-change (2. order) :-0.1095755E-02  (-0.1961279E-04)
 number of electron     559.9999891 magnetization 
 augmentation part       41.6774634 magnetization 

 Broyden mixing:
  rms(total) = 0.24767E-02    rms(broyden)= 0.24751E-02
  rms(prec ) = 0.29492E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7247
  5.6566  2.8207  2.4548  1.2912  1.2912  1.3471  0.9989  0.9989  1.0550  1.0550
  0.8632  0.8632

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46200.37316184
  -Hartree energ DENC   =    -78118.28669912
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.97007944
  PAW double counting   =     82613.73975890   -82217.19865267
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5284.47344407
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.14702884 eV

  energy without entropy =     -847.15862469  energy(sigma->0) =     -847.15089412


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




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



 eigenvalue-minimisations  :  2436
 total energy-change (2. order) :-0.7293208E-03  (-0.2973973E-05)
 number of electron     559.9999891 magnetization 
 augmentation part       41.6777523 magnetization 

 Broyden mixing:
  rms(total) = 0.13112E-02    rms(broyden)= 0.13109E-02
  rms(prec ) = 0.16850E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8643
  6.8409  3.2107  2.5198  2.4829  0.9720  0.9720  1.1789  1.1789  0.8717  1.0276
  1.0276  0.9766  0.9766

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46200.37316184
  -Hartree energ DENC   =    -78118.96921567
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.96673910
  PAW double counting   =     82603.08756278   -82206.54686521
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5283.78790783
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.14775816 eV

  energy without entropy =     -847.15935401  energy(sigma->0) =     -847.15162344


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




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



 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.5406363E-03  (-0.3842409E-05)
 number of electron     559.9999891 magnetization 
 augmentation part       41.6780610 magnetization 

 Broyden mixing:
  rms(total) = 0.68811E-03    rms(broyden)= 0.68740E-03
  rms(prec ) = 0.84562E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8624
  7.0862  3.4355  2.6235  2.4832  0.9915  0.9915  1.2380  1.2380  1.0280  1.0280
  0.8707  0.8707  1.0941  1.0941

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46200.37316184
  -Hartree energ DENC   =    -78119.66664538
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.96437418
  PAW double counting   =     82597.08331033   -82200.54334543
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5283.08792118
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.14829879 eV

  energy without entropy =     -847.15989464  energy(sigma->0) =     -847.15216408


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




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



 eigenvalue-minimisations  :  2616
 total energy-change (2. order) :-0.1058500E-03  (-0.3017571E-05)
 number of electron     559.9999891 magnetization 
 augmentation part       41.6777772 magnetization 

 Broyden mixing:
  rms(total) = 0.65275E-03    rms(broyden)= 0.65168E-03
  rms(prec ) = 0.72872E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8244
  7.3419  3.5779  2.8158  2.4782  1.2592  1.2592  0.9865  0.9865  1.1861  1.0698
  0.9065  0.9065  0.9897  0.8013  0.8013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46200.37316184
  -Hartree energ DENC   =    -78119.82918198
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.96717187
  PAW double counting   =     82598.27123553   -82201.73117051
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5282.92838824
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.14840464 eV

  energy without entropy =     -847.16000049  energy(sigma->0) =     -847.15226993


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




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



 eigenvalue-minimisations  :  2004
 total energy-change (2. order) :-0.3458378E-04  (-0.3553700E-06)
 number of electron     559.9999891 magnetization 
 augmentation part       41.6779321 magnetization 

 Broyden mixing:
  rms(total) = 0.57813E-03    rms(broyden)= 0.57809E-03
  rms(prec ) = 0.62525E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8270
  7.3813  3.7651  2.8241  2.4527  1.7050  1.2339  1.2339  1.0539  1.0539  0.8621
  0.8943  0.8943  0.9627  0.9627  0.9760  0.9760

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46200.37316184
  -Hartree energ DENC   =    -78119.88352916
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.96686526
  PAW double counting   =     82597.64986418   -82201.10869371
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5282.87487448
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.14843923 eV

  energy without entropy =     -847.16003508  energy(sigma->0) =     -847.15230451


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




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



 eigenvalue-minimisations  :  1986
 total energy-change (2. order) :-0.1914645E-04  (-0.2006014E-06)
 number of electron     559.9999891 magnetization 
 augmentation part       41.6779675 magnetization 

 Broyden mixing:
  rms(total) = 0.26968E-03    rms(broyden)= 0.26959E-03
  rms(prec ) = 0.30442E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9081
  7.8115  4.7041  2.9451  2.4945  2.2471  0.9979  0.9979  1.2285  1.2285  0.9792
  0.9792  0.8611  0.8611  1.0687  0.9955  1.0185  1.0185

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46200.37316184
  -Hartree energ DENC   =    -78119.92883111
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.96744866
  PAW double counting   =     82599.89150480   -82203.34981552
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5282.83069389
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.14845837 eV

  energy without entropy =     -847.16005422  energy(sigma->0) =     -847.15232366


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




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



 eigenvalue-minimisations  :  1995
 total energy-change (2. order) :-0.8181640E-05  (-0.1630204E-06)
 number of electron     559.9999891 magnetization 
 augmentation part       41.6779675 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       483.59719278
  Ewald energy   TEWEN  =     46200.37316184
  -Hartree energ DENC   =    -78119.99533476
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      1821.96815977
  PAW double counting   =     82600.42153511   -82203.87961122
  entropy T*S    EENTRO =         0.01159585
  eigenvalues    EBANDS =     -5282.76514415
  atomic energy  EATOM  =     33653.11997821
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -847.14846656 eV

  energy without entropy =     -847.16006240  energy(sigma->0) =     -847.15233184


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




 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 -90.3342       2 -90.3122       3 -90.2574       4 -89.9529       5 -90.0693
       6 -90.2253       7 -90.4314       8 -90.1787       9 -90.2478      10 -90.2131
      11 -89.9241      12 -90.4632      13 -90.2119      14 -90.3797      15 -90.4766
      16 -90.2943      17 -91.2207      18 -89.9685      19 -90.4249      20 -90.1970
      21 -90.5014      22 -90.2573      23 -90.1780      24 -90.6798      25 -89.9463
      26 -90.6146      27 -90.1902      28 -91.2100      29 -90.7986      30 -90.7043
      31 -90.5030      32 -75.4372      33 -76.3662      34 -76.1597      35 -76.0136
      36 -76.4517      37 -76.1398      38 -76.1490      39 -75.9673      40 -76.0633
      41 -76.2634      42 -76.0713      43 -75.7165      44 -76.2127      45 -76.3326
      46 -76.2155      47 -76.7868      48 -75.4662      49 -75.9730      50 -76.1074
      51 -76.2286      52 -76.4167      53 -76.1908      54 -76.1673      55 -76.2187
      56 -76.0501      57 -76.3683      58 -76.0505      59 -76.3680      60 -76.1239
      61 -76.0739      62 -76.5106      63 -75.4681      64 -76.5393      65 -76.1421
      66 -76.9734      67 -76.5064      68 -76.4517      69 -76.1230      70 -76.6355
      71 -76.0738      72 -76.3875      73 -76.0587      74 -76.5759      75 -76.2902
      76 -76.8096      77 -76.3058      78 -76.4134      79 -75.4943      80 -76.1291
      81 -76.0933      82 -76.5406      83 -76.4872      84 -76.2651      85 -76.1684
      86 -76.9984      87 -76.0485      88 -76.5530      89 -76.0404      90 -76.5249
      91 -76.1896      92 -76.3089      93 -76.1994      94 -76.3306      95 -76.6216
      96 -76.6038      97 -76.3174      98 -76.4073      99 -76.0495     100 -76.4672
     101 -74.5402     102 -38.9249     103 -40.6595     104 -38.9601     105 -40.6090
     106 -38.9411     107 -40.7110     108 -38.9695     109 -40.6882     110 -40.5067
     111 -40.3300     112 -40.5719     113 -40.2962     114 -40.1475     115 -40.7112
     116 -38.4708     117 -38.6061
 
 
 
 E-fermi :  -1.0854     XC(G=0):  -6.1444     alpha+bet : -5.8974


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.4810      2.00000
      2     -21.8958      2.00000
      3     -21.8852      2.00000
      4     -21.7633      2.00000
      5     -21.6649      2.00000
      6     -21.6339      2.00000
      7     -21.5808      2.00000
      8     -21.4951      2.00000
      9     -21.4759      2.00000
     10     -21.4192      2.00000
     11     -21.3919      2.00000
     12     -21.3724      2.00000
     13     -21.3061      2.00000
     14     -21.2608      2.00000
     15     -21.1534      2.00000
     16     -21.1224      2.00000
     17     -21.1044      2.00000
     18     -21.0957      2.00000
     19     -21.0674      2.00000
     20     -21.0327      2.00000
     21     -20.9679      2.00000
     22     -20.8974      2.00000
     23     -20.8832      2.00000
     24     -20.8044      2.00000
     25     -20.7816      2.00000
     26     -20.7600      2.00000
     27     -20.6616      2.00000
     28     -20.5894      2.00000
     29     -20.5658      2.00000
     30     -20.5212      2.00000
     31     -20.4879      2.00000
     32     -20.4273      2.00000
     33     -20.4165      2.00000
     34     -20.3757      2.00000
     35     -20.3549      2.00000
     36     -20.3328      2.00000
     37     -20.3279      2.00000
     38     -20.2795      2.00000
     39     -20.2086      2.00000
     40     -20.1836      2.00000
     41     -20.1536      2.00000
     42     -20.1430      2.00000
     43     -20.1380      2.00000
     44     -20.0967      2.00000
     45     -20.0804      2.00000
     46     -20.0599      2.00000
     47     -20.0187      2.00000
     48     -19.9971      2.00000
     49     -19.9740      2.00000
     50     -19.9639      2.00000
     51     -19.9356      2.00000
     52     -19.9114      2.00000
     53     -19.8926      2.00000
     54     -19.8738      2.00000
     55     -19.8673      2.00000
     56     -19.8213      2.00000
     57     -19.8144      2.00000
     58     -19.7864      2.00000
     59     -19.7708      2.00000
     60     -19.7463      2.00000
     61     -19.7395      2.00000
     62     -19.7082      2.00000
     63     -19.6971      2.00000
     64     -19.6839      2.00000
     65     -19.6620      2.00000
     66     -19.6533      2.00000
     67     -19.5761      2.00000
     68     -19.5453      2.00000
     69     -19.5155      2.00000
     70     -19.2491      2.00000
     71     -11.7371      2.00000
     72     -11.3060      2.00000
     73     -11.1844      2.00000
     74     -10.9910      2.00000
     75     -10.9544      2.00000
     76     -10.9245      2.00000
     77     -10.8973      2.00000
     78     -10.7903      2.00000
     79     -10.7757      2.00000
     80     -10.7505      2.00000
     81     -10.5122      2.00000
     82     -10.1319      2.00000
     83     -10.0094      2.00000
     84      -9.9959      2.00000
     85      -9.9738      2.00000
     86      -9.9642      2.00000
     87      -9.9496      2.00000
     88      -9.8974      2.00000
     89      -9.8754      2.00000
     90      -9.7310      2.00000
     91      -9.6599      2.00000
     92      -9.5545      2.00000
     93      -9.1695      2.00000
     94      -9.0927      2.00000
     95      -8.9880      2.00000
     96      -8.9426      2.00000
     97      -8.8775      2.00000
     98      -8.8583      2.00000
     99      -8.8288      2.00000
    100      -8.7639      2.00000
    101      -8.7328      2.00000
    102      -8.6589      2.00000
    103      -8.6032      2.00000
    104      -8.5339      2.00000
    105      -8.4933      2.00000
    106      -8.4082      2.00000
    107      -8.3354      2.00000
    108      -8.2632      2.00000
    109      -8.1708      2.00000
    110      -8.1495      2.00000
    111      -8.1235      2.00000
    112      -8.0465      2.00000
    113      -8.0277      2.00000
    114      -7.9970      2.00000
    115      -7.9963      2.00000
    116      -7.9725      2.00000
    117      -7.9493      2.00000
    118      -7.9300      2.00000
    119      -7.8946      2.00000
    120      -7.8909      2.00000
    121      -7.8835      2.00000
    122      -7.8555      2.00000
    123      -7.8282      2.00000
    124      -7.7868      2.00000
    125      -7.7376      2.00000
    126      -7.7078      2.00000
    127      -7.6880      2.00000
    128      -7.6501      2.00000
    129      -7.6140      2.00000
    130      -7.5561      2.00000
    131      -7.5477      2.00000
    132      -7.4921      2.00000
    133      -7.4796      2.00000
    134      -7.4312      2.00000
    135      -7.4252      2.00000
    136      -7.3744      2.00000
    137      -7.2826      2.00000
    138      -7.2497      2.00000
    139      -7.1317      2.00000
    140      -7.0746      2.00000
    141      -6.9726      2.00000
    142      -6.7044      2.00000
    143      -6.2777      2.00000
    144      -6.0507      2.00000
    145      -5.9832      2.00000
    146      -5.8351      2.00000
    147      -5.7795      2.00000
    148      -5.7534      2.00000
    149      -5.7002      2.00000
    150      -5.6717      2.00000
    151      -5.6480      2.00000
    152      -5.6329      2.00000
    153      -5.5798      2.00000
    154      -5.5492      2.00000
    155      -5.5143      2.00000
    156      -5.4861      2.00000
    157      -5.4720      2.00000
    158      -5.4559      2.00000
    159      -5.4213      2.00000
    160      -5.4072      2.00000
    161      -5.3967      2.00000
    162      -5.3718      2.00000
    163      -5.3626      2.00000
    164      -5.3297      2.00000
    165      -5.2679      2.00000
    166      -5.2494      2.00000
    167      -5.2207      2.00000
    168      -5.1908      2.00000
    169      -5.1181      2.00000
    170      -5.0774      2.00000
    171      -5.0605      2.00000
    172      -5.0478      2.00000
    173      -5.0294      2.00000
    174      -5.0092      2.00000
    175      -4.9918      2.00000
    176      -4.9558      2.00000
    177      -4.9344      2.00000
    178      -4.9093      2.00000
    179      -4.8843      2.00000
    180      -4.8614      2.00000
    181      -4.8448      2.00000
    182      -4.8415      2.00000
    183      -4.8283      2.00000
    184      -4.8082      2.00000
    185      -4.7525      2.00000
    186      -4.7380      2.00000
    187      -4.7164      2.00000
    188      -4.7103      2.00000
    189      -4.6988      2.00000
    190      -4.6932      2.00000
    191      -4.6556      2.00000
    192      -4.6175      2.00000
    193      -4.5955      2.00000
    194      -4.5908      2.00000
    195      -4.5469      2.00000
    196      -4.5175      2.00000
    197      -4.5077      2.00000
    198      -4.4729      2.00000
    199      -4.4530      2.00000
    200      -4.4445      2.00000
    201      -4.4079      2.00000
    202      -4.4056      2.00000
    203      -4.3603      2.00000
    204      -4.3491      2.00000
    205      -4.3285      2.00000
    206      -4.3078      2.00000
    207      -4.2943      2.00000
    208      -4.2697      2.00000
    209      -4.2569      2.00000
    210      -4.2235      2.00000
    211      -4.2031      2.00000
    212      -4.1706      2.00000
    213      -4.1414      2.00000
    214      -4.1137      2.00000
    215      -4.0838      2.00000
    216      -4.0697      2.00000
    217      -4.0317      2.00000
    218      -3.9904      2.00000
    219      -3.9756      2.00000
    220      -3.9603      2.00000
    221      -3.9231      2.00000
    222      -3.9107      2.00000
    223      -3.8756      2.00000
    224      -3.8694      2.00000
    225      -3.8582      2.00000
    226      -3.8353      2.00000
    227      -3.8177      2.00000
    228      -3.7970      2.00000
    229      -3.7564      2.00000
    230      -3.7465      2.00000
    231      -3.7192      2.00000
    232      -3.7038      2.00000
    233      -3.6850      2.00000
    234      -3.6669      2.00000
    235      -3.6183      2.00000
    236      -3.6149      2.00000
    237      -3.5825      2.00000
    238      -3.5701      2.00000
    239      -3.5586      2.00000
    240      -3.5056      2.00000
    241      -3.4838      2.00000
    242      -3.4719      2.00000
    243      -3.4456      2.00000
    244      -3.4399      2.00000
    245      -3.4024      2.00000
    246      -3.3951      2.00000
    247      -3.3564      2.00000
    248      -3.3449      2.00000
    249      -3.3166      2.00000
    250      -3.2941      2.00000
    251      -3.2687      2.00000
    252      -3.2506      2.00000
    253      -3.2357      2.00000
    254      -3.2048      2.00000
    255      -3.1889      2.00000
    256      -3.1702      2.00000
    257      -3.1449      2.00000
    258      -3.1254      2.00000
    259      -3.0991      2.00000
    260      -3.0884      2.00000
    261      -3.0806      2.00000
    262      -3.0631      2.00000
    263      -3.0378      2.00000
    264      -3.0111      2.00000
    265      -3.0009      2.00000
    266      -2.9752      2.00000
    267      -2.9732      2.00000
    268      -2.9492      2.00000
    269      -2.8813      2.00000
    270      -2.8519      2.00000
    271      -2.8151      2.00000
    272      -2.7529      2.00000
    273      -2.7241      2.00000
    274      -2.6988      2.00000
    275      -2.6619      2.00000
    276      -2.5603      2.00000
    277      -2.5030      2.00000
    278      -2.4623      2.00000
    279      -2.4249      2.00000
    280      -1.2537      1.99990
    281       2.5430     -0.00000
    282       3.1344     -0.00000
    283       3.6268     -0.00000
    284       4.0470     -0.00000
    285       4.3666      0.00000
    286       4.4678      0.00000
    287       4.4995      0.00000
    288       4.5639      0.00000
    289       4.6231      0.00000
    290       4.8310      0.00000
    291       4.8390      0.00000
    292       5.1437      0.00000
    293       5.1530      0.00000
    294       5.1826      0.00000
    295       5.2339      0.00000
    296       5.2802      0.00000
    297       5.3597      0.00000
    298       5.3853      0.00000
    299       5.4588      0.00000
    300       5.4903      0.00000
    301       5.5985      0.00000
    302       5.6352      0.00000
    303       5.7156      0.00000
    304       5.7281      0.00000
    305       5.8512      0.00000
    306       5.9068      0.00000
    307       5.9994      0.00000
    308       6.0150      0.00000
    309       6.0805      0.00000
    310       6.1364      0.00000
    311       6.1896      0.00000
    312       6.2154      0.00000
    313       6.2390      0.00000
    314       6.2670      0.00000
    315       6.3256      0.00000
    316       6.3459      0.00000
    317       6.3593      0.00000
    318       6.4058      0.00000
    319       6.4552      0.00000
    320       6.5057      0.00000
    321       6.5476      0.00000
    322       6.5597      0.00000
    323       6.5830      0.00000
    324       6.5957      0.00000
    325       6.6220      0.00000
    326       6.6525      0.00000
    327       6.6700      0.00000
    328       6.7361      0.00000
    329       6.7615      0.00000
    330       6.7979      0.00000
    331       6.8143      0.00000
    332       6.8338      0.00000
    333       6.8495      0.00000
    334       6.8756      0.00000
    335       6.8833      0.00000
    336       6.9270      0.00000
    337       6.9807      0.00000
    338       7.0108      0.00000
    339       7.0328      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.4642      2.00000
      2     -21.9703      2.00000
      3     -21.8204      2.00000
      4     -21.7293      2.00000
      5     -21.7104      2.00000
      6     -21.6221      2.00000
      7     -21.5611      2.00000
      8     -21.5234      2.00000
      9     -21.4432      2.00000
     10     -21.3978      2.00000
     11     -21.3692      2.00000
     12     -21.3285      2.00000
     13     -21.3086      2.00000
     14     -21.2929      2.00000
     15     -21.2649      2.00000
     16     -21.2478      2.00000
     17     -21.2164      2.00000
     18     -21.1881      2.00000
     19     -20.9976      2.00000
     20     -20.9828      2.00000
     21     -20.8714      2.00000
     22     -20.8380      2.00000
     23     -20.8300      2.00000
     24     -20.7862      2.00000
     25     -20.7239      2.00000
     26     -20.6920      2.00000
     27     -20.6668      2.00000
     28     -20.6172      2.00000
     29     -20.6004      2.00000
     30     -20.5572      2.00000
     31     -20.4827      2.00000
     32     -20.4457      2.00000
     33     -20.4328      2.00000
     34     -20.3833      2.00000
     35     -20.3319      2.00000
     36     -20.3055      2.00000
     37     -20.2540      2.00000
     38     -20.2415      2.00000
     39     -20.2240      2.00000
     40     -20.2049      2.00000
     41     -20.1748      2.00000
     42     -20.1446      2.00000
     43     -20.1155      2.00000
     44     -20.0894      2.00000
     45     -20.0519      2.00000
     46     -20.0332      2.00000
     47     -20.0260      2.00000
     48     -20.0067      2.00000
     49     -19.9865      2.00000
     50     -19.9824      2.00000
     51     -19.9393      2.00000
     52     -19.9310      2.00000
     53     -19.8927      2.00000
     54     -19.8835      2.00000
     55     -19.8665      2.00000
     56     -19.8312      2.00000
     57     -19.8216      2.00000
     58     -19.7785      2.00000
     59     -19.7655      2.00000
     60     -19.7537      2.00000
     61     -19.7436      2.00000
     62     -19.7379      2.00000
     63     -19.7300      2.00000
     64     -19.7083      2.00000
     65     -19.6696      2.00000
     66     -19.6490      2.00000
     67     -19.5670      2.00000
     68     -19.5442      2.00000
     69     -19.5152      2.00000
     70     -19.2492      2.00000
     71     -11.5267      2.00000
     72     -11.4007      2.00000
     73     -11.2245      2.00000
     74     -11.0843      2.00000
     75     -11.0032      2.00000
     76     -10.9134      2.00000
     77     -10.7167      2.00000
     78     -10.6711      2.00000
     79     -10.6162      2.00000
     80     -10.5916      2.00000
     81     -10.5810      2.00000
     82     -10.5221      2.00000
     83     -10.4336      2.00000
     84     -10.3634      2.00000
     85     -10.0444      2.00000
     86      -9.9658      2.00000
     87      -9.8865      2.00000
     88      -9.7915      2.00000
     89      -9.6597      2.00000
     90      -9.3522      2.00000
     91      -9.2891      2.00000
     92      -9.2288      2.00000
     93      -9.1939      2.00000
     94      -9.1730      2.00000
     95      -9.1585      2.00000
     96      -9.1277      2.00000
     97      -9.0908      2.00000
     98      -8.9668      2.00000
     99      -8.8446      2.00000
    100      -8.7870      2.00000
    101      -8.7433      2.00000
    102      -8.6792      2.00000
    103      -8.6274      2.00000
    104      -8.5601      2.00000
    105      -8.4905      2.00000
    106      -8.3725      2.00000
    107      -8.2768      2.00000
    108      -8.2600      2.00000
    109      -8.1629      2.00000
    110      -8.1215      2.00000
    111      -8.0891      2.00000
    112      -8.0448      2.00000
    113      -8.0330      2.00000
    114      -8.0203      2.00000
    115      -7.9966      2.00000
    116      -7.9744      2.00000
    117      -7.9286      2.00000
    118      -7.9161      2.00000
    119      -7.8798      2.00000
    120      -7.8663      2.00000
    121      -7.8414      2.00000
    122      -7.8195      2.00000
    123      -7.7925      2.00000
    124      -7.7553      2.00000
    125      -7.7388      2.00000
    126      -7.7322      2.00000
    127      -7.7088      2.00000
    128      -7.6723      2.00000
    129      -7.6539      2.00000
    130      -7.5878      2.00000
    131      -7.5723      2.00000
    132      -7.5148      2.00000
    133      -7.4655      2.00000
    134      -7.4381      2.00000
    135      -7.4274      2.00000
    136      -7.4169      2.00000
    137      -7.3380      2.00000
    138      -7.1898      2.00000
    139      -7.1276      2.00000
    140      -7.0740      2.00000
    141      -6.9603      2.00000
    142      -6.7448      2.00000
    143      -6.2033      2.00000
    144      -6.0682      2.00000
    145      -5.9602      2.00000
    146      -5.8636      2.00000
    147      -5.7933      2.00000
    148      -5.7286      2.00000
    149      -5.7053      2.00000
    150      -5.7018      2.00000
    151      -5.6720      2.00000
    152      -5.6346      2.00000
    153      -5.5788      2.00000
    154      -5.5606      2.00000
    155      -5.5228      2.00000
    156      -5.4885      2.00000
    157      -5.4582      2.00000
    158      -5.3955      2.00000
    159      -5.3735      2.00000
    160      -5.3633      2.00000
    161      -5.3457      2.00000
    162      -5.3369      2.00000
    163      -5.3071      2.00000
    164      -5.2642      2.00000
    165      -5.2573      2.00000
    166      -5.2221      2.00000
    167      -5.2019      2.00000
    168      -5.1857      2.00000
    169      -5.1506      2.00000
    170      -5.1337      2.00000
    171      -5.1335      2.00000
    172      -5.0800      2.00000
    173      -5.0703      2.00000
    174      -5.0540      2.00000
    175      -5.0204      2.00000
    176      -5.0032      2.00000
    177      -4.9878      2.00000
    178      -4.9717      2.00000
    179      -4.9269      2.00000
    180      -4.8846      2.00000
    181      -4.8695      2.00000
    182      -4.8523      2.00000
    183      -4.8281      2.00000
    184      -4.7821      2.00000
    185      -4.7721      2.00000
    186      -4.7485      2.00000
    187      -4.6981      2.00000
    188      -4.6903      2.00000
    189      -4.6650      2.00000
    190      -4.6352      2.00000
    191      -4.6172      2.00000
    192      -4.5900      2.00000
    193      -4.5506      2.00000
    194      -4.5286      2.00000
    195      -4.5204      2.00000
    196      -4.5053      2.00000
    197      -4.4872      2.00000
    198      -4.4790      2.00000
    199      -4.4588      2.00000
    200      -4.4370      2.00000
    201      -4.4012      2.00000
    202      -4.3771      2.00000
    203      -4.3672      2.00000
    204      -4.3513      2.00000
    205      -4.3214      2.00000
    206      -4.3043      2.00000
    207      -4.2760      2.00000
    208      -4.2452      2.00000
    209      -4.2397      2.00000
    210      -4.2298      2.00000
    211      -4.1743      2.00000
    212      -4.1615      2.00000
    213      -4.1437      2.00000
    214      -4.1235      2.00000
    215      -4.0951      2.00000
    216      -4.0797      2.00000
    217      -4.0744      2.00000
    218      -4.0644      2.00000
    219      -3.9804      2.00000
    220      -3.9579      2.00000
    221      -3.9214      2.00000
    222      -3.8856      2.00000
    223      -3.8783      2.00000
    224      -3.8624      2.00000
    225      -3.8504      2.00000
    226      -3.8325      2.00000
    227      -3.8255      2.00000
    228      -3.8212      2.00000
    229      -3.7989      2.00000
    230      -3.7515      2.00000
    231      -3.7433      2.00000
    232      -3.7202      2.00000
    233      -3.6910      2.00000
    234      -3.6839      2.00000
    235      -3.6677      2.00000
    236      -3.6320      2.00000
    237      -3.6119      2.00000
    238      -3.5774      2.00000
    239      -3.5529      2.00000
    240      -3.5428      2.00000
    241      -3.5016      2.00000
    242      -3.4561      2.00000
    243      -3.4423      2.00000
    244      -3.4023      2.00000
    245      -3.3910      2.00000
    246      -3.3551      2.00000
    247      -3.3423      2.00000
    248      -3.3353      2.00000
    249      -3.3011      2.00000
    250      -3.2883      2.00000
    251      -3.2792      2.00000
    252      -3.2667      2.00000
    253      -3.2214      2.00000
    254      -3.2021      2.00000
    255      -3.1849      2.00000
    256      -3.1454      2.00000
    257      -3.1311      2.00000
    258      -3.1095      2.00000
    259      -3.0978      2.00000
    260      -3.0858      2.00000
    261      -3.0727      2.00000
    262      -3.0597      2.00000
    263      -3.0318      2.00000
    264      -3.0077      2.00000
    265      -2.9987      2.00000
    266      -2.9891      2.00000
    267      -2.9596      2.00000
    268      -2.9315      2.00000
    269      -2.8877      2.00000
    270      -2.8862      2.00000
    271      -2.8148      2.00000
    272      -2.7934      2.00000
    273      -2.7380      2.00000
    274      -2.6632      2.00000
    275      -2.6325      2.00000
    276      -2.5851      2.00000
    277      -2.5143      2.00000
    278      -2.4697      2.00000
    279      -2.4650      2.00000
    280      -1.2536      1.99952
    281       2.8254     -0.00000
    282       3.5724     -0.00000
    283       3.6626     -0.00000
    284       3.7416     -0.00000
    285       3.9797     -0.00000
    286       4.1891     -0.00000
    287       4.3432      0.00000
    288       4.7446      0.00000
    289       4.7537      0.00000
    290       4.7697      0.00000
    291       4.8321      0.00000
    292       4.8786      0.00000
    293       4.9148      0.00000
    294       5.1080      0.00000
    295       5.1756      0.00000
    296       5.3277      0.00000
    297       5.3937      0.00000
    298       5.4583      0.00000
    299       5.5391      0.00000
    300       5.6194      0.00000
    301       5.6704      0.00000
    302       5.7364      0.00000
    303       5.7660      0.00000
    304       5.8003      0.00000
    305       5.8228      0.00000
    306       5.9017      0.00000
    307       5.9786      0.00000
    308       6.0600      0.00000
    309       6.1055      0.00000
    310       6.1288      0.00000
    311       6.1513      0.00000
    312       6.1803      0.00000
    313       6.2407      0.00000
    314       6.2944      0.00000
    315       6.3081      0.00000
    316       6.3817      0.00000
    317       6.4016      0.00000
    318       6.4388      0.00000
    319       6.5082      0.00000
    320       6.5277      0.00000
    321       6.5473      0.00000
    322       6.5837      0.00000
    323       6.6197      0.00000
    324       6.6517      0.00000
    325       6.6634      0.00000
    326       6.6974      0.00000
    327       6.7343      0.00000
    328       6.7562      0.00000
    329       6.7790      0.00000
    330       6.8138      0.00000
    331       6.8252      0.00000
    332       6.8466      0.00000
    333       6.8556      0.00000
    334       6.8955      0.00000
    335       6.9239      0.00000
    336       6.9441      0.00000
    337       6.9462      0.00000
    338       6.9930      0.00000
    339       7.0566      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.4692      2.00000
      2     -21.9051      2.00000
      3     -21.8553      2.00000
      4     -21.7714      2.00000
      5     -21.7298      2.00000
      6     -21.5809      2.00000
      7     -21.5611      2.00000
      8     -21.5085      2.00000
      9     -21.4779      2.00000
     10     -21.3777      2.00000
     11     -21.3733      2.00000
     12     -21.3510      2.00000
     13     -21.3166      2.00000
     14     -21.2979      2.00000
     15     -21.2629      2.00000
     16     -21.2305      2.00000
     17     -21.2050      2.00000
     18     -21.1238      2.00000
     19     -21.0171      2.00000
     20     -20.9886      2.00000
     21     -20.9103      2.00000
     22     -20.8809      2.00000
     23     -20.8090      2.00000
     24     -20.7841      2.00000
     25     -20.7483      2.00000
     26     -20.7027      2.00000
     27     -20.6536      2.00000
     28     -20.6055      2.00000
     29     -20.5823      2.00000
     30     -20.5445      2.00000
     31     -20.5014      2.00000
     32     -20.4773      2.00000
     33     -20.4240      2.00000
     34     -20.3758      2.00000
     35     -20.3354      2.00000
     36     -20.2795      2.00000
     37     -20.2580      2.00000
     38     -20.2398      2.00000
     39     -20.2364      2.00000
     40     -20.2137      2.00000
     41     -20.1893      2.00000
     42     -20.1404      2.00000
     43     -20.1057      2.00000
     44     -20.0685      2.00000
     45     -20.0519      2.00000
     46     -20.0429      2.00000
     47     -20.0167      2.00000
     48     -19.9890      2.00000
     49     -19.9618      2.00000
     50     -19.9512      2.00000
     51     -19.9162      2.00000
     52     -19.9071      2.00000
     53     -19.8962      2.00000
     54     -19.8805      2.00000
     55     -19.8603      2.00000
     56     -19.8552      2.00000
     57     -19.8368      2.00000
     58     -19.7961      2.00000
     59     -19.7843      2.00000
     60     -19.7766      2.00000
     61     -19.7730      2.00000
     62     -19.7535      2.00000
     63     -19.6907      2.00000
     64     -19.6671      2.00000
     65     -19.6504      2.00000
     66     -19.6281      2.00000
     67     -19.6186      2.00000
     68     -19.5899      2.00000
     69     -19.5045      2.00000
     70     -19.2493      2.00000
     71     -11.5579      2.00000
     72     -11.4528      2.00000
     73     -11.2274      2.00000
     74     -11.0641      2.00000
     75     -10.8922      2.00000
     76     -10.8719      2.00000
     77     -10.7732      2.00000
     78     -10.6833      2.00000
     79     -10.6114      2.00000
     80     -10.5358      2.00000
     81     -10.5284      2.00000
     82     -10.5123      2.00000
     83     -10.4847      2.00000
     84     -10.4643      2.00000
     85     -10.0030      2.00000
     86      -9.9480      2.00000
     87      -9.9185      2.00000
     88      -9.8769      2.00000
     89      -9.4461      2.00000
     90      -9.3601      2.00000
     91      -9.3461      2.00000
     92      -9.2832      2.00000
     93      -9.2275      2.00000
     94      -9.1894      2.00000
     95      -9.1374      2.00000
     96      -9.1215      2.00000
     97      -9.1033      2.00000
     98      -8.9295      2.00000
     99      -8.8843      2.00000
    100      -8.7452      2.00000
    101      -8.6304      2.00000
    102      -8.5751      2.00000
    103      -8.4964      2.00000
    104      -8.4715      2.00000
    105      -8.4294      2.00000
    106      -8.4002      2.00000
    107      -8.3900      2.00000
    108      -8.3709      2.00000
    109      -8.3162      2.00000
    110      -8.2326      2.00000
    111      -8.1895      2.00000
    112      -8.1417      2.00000
    113      -8.0829      2.00000
    114      -8.0321      2.00000
    115      -7.9835      2.00000
    116      -7.9516      2.00000
    117      -7.9305      2.00000
    118      -7.8934      2.00000
    119      -7.8620      2.00000
    120      -7.8484      2.00000
    121      -7.8347      2.00000
    122      -7.8024      2.00000
    123      -7.7795      2.00000
    124      -7.7598      2.00000
    125      -7.7371      2.00000
    126      -7.7250      2.00000
    127      -7.6901      2.00000
    128      -7.6555      2.00000
    129      -7.6250      2.00000
    130      -7.6149      2.00000
    131      -7.5973      2.00000
    132      -7.5241      2.00000
    133      -7.5014      2.00000
    134      -7.4316      2.00000
    135      -7.3900      2.00000
    136      -7.3699      2.00000
    137      -7.3570      2.00000
    138      -7.2547      2.00000
    139      -7.1245      2.00000
    140      -7.0740      2.00000
    141      -6.9841      2.00000
    142      -6.6968      2.00000
    143      -6.2340      2.00000
    144      -6.0533      2.00000
    145      -6.0043      2.00000
    146      -5.8902      2.00000
    147      -5.7930      2.00000
    148      -5.6999      2.00000
    149      -5.6582      2.00000
    150      -5.6179      2.00000
    151      -5.6121      2.00000
    152      -5.5929      2.00000
    153      -5.5574      2.00000
    154      -5.5460      2.00000
    155      -5.5168      2.00000
    156      -5.4940      2.00000
    157      -5.4649      2.00000
    158      -5.4271      2.00000
    159      -5.4153      2.00000
    160      -5.4007      2.00000
    161      -5.3651      2.00000
    162      -5.3369      2.00000
    163      -5.3150      2.00000
    164      -5.2670      2.00000
    165      -5.2237      2.00000
    166      -5.1965      2.00000
    167      -5.1854      2.00000
    168      -5.1639      2.00000
    169      -5.1497      2.00000
    170      -5.1148      2.00000
    171      -5.0934      2.00000
    172      -5.0745      2.00000
    173      -5.0518      2.00000
    174      -5.0292      2.00000
    175      -5.0034      2.00000
    176      -4.9763      2.00000
    177      -4.9494      2.00000
    178      -4.9384      2.00000
    179      -4.9189      2.00000
    180      -4.8681      2.00000
    181      -4.8572      2.00000
    182      -4.8232      2.00000
    183      -4.8090      2.00000
    184      -4.7929      2.00000
    185      -4.7734      2.00000
    186      -4.7566      2.00000
    187      -4.7390      2.00000
    188      -4.7289      2.00000
    189      -4.6974      2.00000
    190      -4.6861      2.00000
    191      -4.6513      2.00000
    192      -4.6497      2.00000
    193      -4.6056      2.00000
    194      -4.5855      2.00000
    195      -4.5648      2.00000
    196      -4.5299      2.00000
    197      -4.5054      2.00000
    198      -4.4824      2.00000
    199      -4.4563      2.00000
    200      -4.4202      2.00000
    201      -4.3885      2.00000
    202      -4.3672      2.00000
    203      -4.3477      2.00000
    204      -4.3376      2.00000
    205      -4.3041      2.00000
    206      -4.2768      2.00000
    207      -4.2489      2.00000
    208      -4.2254      2.00000
    209      -4.2090      2.00000
    210      -4.1783      2.00000
    211      -4.1608      2.00000
    212      -4.1403      2.00000
    213      -4.1365      2.00000
    214      -4.1084      2.00000
    215      -4.0829      2.00000
    216      -4.0650      2.00000
    217      -4.0472      2.00000
    218      -4.0206      2.00000
    219      -4.0079      2.00000
    220      -3.9958      2.00000
    221      -3.9890      2.00000
    222      -3.9417      2.00000
    223      -3.9397      2.00000
    224      -3.9316      2.00000
    225      -3.8981      2.00000
    226      -3.8640      2.00000
    227      -3.8388      2.00000
    228      -3.8088      2.00000
    229      -3.7660      2.00000
    230      -3.7361      2.00000
    231      -3.7131      2.00000
    232      -3.6995      2.00000
    233      -3.6972      2.00000
    234      -3.6683      2.00000
    235      -3.6385      2.00000
    236      -3.6099      2.00000
    237      -3.6072      2.00000
    238      -3.5949      2.00000
    239      -3.5233      2.00000
    240      -3.4887      2.00000
    241      -3.4743      2.00000
    242      -3.4584      2.00000
    243      -3.4327      2.00000
    244      -3.4228      2.00000
    245      -3.4149      2.00000
    246      -3.3406      2.00000
    247      -3.3388      2.00000
    248      -3.3305      2.00000
    249      -3.3088      2.00000
    250      -3.2800      2.00000
    251      -3.2691      2.00000
    252      -3.2492      2.00000
    253      -3.2220      2.00000
    254      -3.2163      2.00000
    255      -3.1914      2.00000
    256      -3.1851      2.00000
    257      -3.1513      2.00000
    258      -3.1386      2.00000
    259      -3.1214      2.00000
    260      -3.1049      2.00000
    261      -3.0799      2.00000
    262      -3.0716      2.00000
    263      -3.0479      2.00000
    264      -3.0009      2.00000
    265      -2.9849      2.00000
    266      -2.9556      2.00000
    267      -2.9487      2.00000
    268      -2.9263      2.00000
    269      -2.9113      2.00000
    270      -2.8843      2.00000
    271      -2.8710      2.00000
    272      -2.7748      2.00000
    273      -2.7193      2.00000
    274      -2.6792      2.00000
    275      -2.6229      2.00000
    276      -2.6123      2.00000
    277      -2.4911      2.00000
    278      -2.4806      2.00000
    279      -2.4467      2.00000
    280      -1.2541      2.00066
    281       3.0117     -0.00000
    282       3.3073     -0.00000
    283       3.6242     -0.00000
    284       3.6733     -0.00000
    285       4.0722     -0.00000
    286       4.1045     -0.00000
    287       4.4443      0.00000
    288       4.6803      0.00000
    289       4.7669      0.00000
    290       4.7765      0.00000
    291       4.8272      0.00000
    292       4.8324      0.00000
    293       5.0539      0.00000
    294       5.1573      0.00000
    295       5.2773      0.00000
    296       5.3021      0.00000
    297       5.3856      0.00000
    298       5.4852      0.00000
    299       5.5413      0.00000
    300       5.5828      0.00000
    301       5.6471      0.00000
    302       5.6579      0.00000
    303       5.7475      0.00000
    304       5.8078      0.00000
    305       5.8709      0.00000
    306       5.8975      0.00000
    307       5.9246      0.00000
    308       5.9895      0.00000
    309       6.0228      0.00000
    310       6.1063      0.00000
    311       6.1839      0.00000
    312       6.2635      0.00000
    313       6.2863      0.00000
    314       6.3058      0.00000
    315       6.3864      0.00000
    316       6.3966      0.00000
    317       6.4192      0.00000
    318       6.4481      0.00000
    319       6.4660      0.00000
    320       6.4909      0.00000
    321       6.5231      0.00000
    322       6.5276      0.00000
    323       6.6064      0.00000
    324       6.6328      0.00000
    325       6.6580      0.00000
    326       6.6737      0.00000
    327       6.7222      0.00000
    328       6.7540      0.00000
    329       6.7788      0.00000
    330       6.7806      0.00000
    331       6.7993      0.00000
    332       6.8345      0.00000
    333       6.8446      0.00000
    334       6.9220      0.00000
    335       6.9369      0.00000
    336       6.9833      0.00000
    337       6.9946      0.00000
    338       7.0236      0.00000
    339       7.1040      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.4533      2.00000
      2     -21.9415      2.00000
      3     -21.8262      2.00000
      4     -21.7443      2.00000
      5     -21.6822      2.00000
      6     -21.6605      2.00000
      7     -21.5741      2.00000
      8     -21.5096      2.00000
      9     -21.4842      2.00000
     10     -21.4507      2.00000
     11     -21.3974      2.00000
     12     -21.3742      2.00000
     13     -21.3134      2.00000
     14     -21.2950      2.00000
     15     -21.2297      2.00000
     16     -21.1858      2.00000
     17     -21.1486      2.00000
     18     -21.1105      2.00000
     19     -21.0777      2.00000
     20     -20.9762      2.00000
     21     -20.9547      2.00000
     22     -20.9198      2.00000
     23     -20.8236      2.00000
     24     -20.7911      2.00000
     25     -20.7314      2.00000
     26     -20.6807      2.00000
     27     -20.6500      2.00000
     28     -20.5817      2.00000
     29     -20.5308      2.00000
     30     -20.5011      2.00000
     31     -20.4666      2.00000
     32     -20.4370      2.00000
     33     -20.4121      2.00000
     34     -20.3934      2.00000
     35     -20.3677      2.00000
     36     -20.3327      2.00000
     37     -20.2581      2.00000
     38     -20.2180      2.00000
     39     -20.1848      2.00000
     40     -20.1378      2.00000
     41     -20.1210      2.00000
     42     -20.1158      2.00000
     43     -20.0994      2.00000
     44     -20.0825      2.00000
     45     -20.0697      2.00000
     46     -20.0644      2.00000
     47     -20.0379      2.00000
     48     -20.0225      2.00000
     49     -19.9923      2.00000
     50     -19.9652      2.00000
     51     -19.9485      2.00000
     52     -19.9315      2.00000
     53     -19.8939      2.00000
     54     -19.8815      2.00000
     55     -19.8639      2.00000
     56     -19.8489      2.00000
     57     -19.8400      2.00000
     58     -19.8011      2.00000
     59     -19.7840      2.00000
     60     -19.7705      2.00000
     61     -19.7591      2.00000
     62     -19.7481      2.00000
     63     -19.7438      2.00000
     64     -19.7266      2.00000
     65     -19.6371      2.00000
     66     -19.6189      2.00000
     67     -19.6124      2.00000
     68     -19.5879      2.00000
     69     -19.5036      2.00000
     70     -19.2492      2.00000
     71     -11.4096      2.00000
     72     -11.2341      2.00000
     73     -11.1736      2.00000
     74     -11.1082      2.00000
     75     -11.0784      2.00000
     76     -10.8987      2.00000
     77     -10.8524      2.00000
     78     -10.8327      2.00000
     79     -10.7702      2.00000
     80     -10.7081      2.00000
     81     -10.5150      2.00000
     82     -10.4352      2.00000
     83     -10.3379      2.00000
     84     -10.3038      2.00000
     85     -10.0327      2.00000
     86      -9.9926      2.00000
     87      -9.8643      2.00000
     88      -9.7334      2.00000
     89      -9.5543      2.00000
     90      -9.4761      2.00000
     91      -9.4581      2.00000
     92      -9.2853      2.00000
     93      -9.2458      2.00000
     94      -9.1422      2.00000
     95      -9.1000      2.00000
     96      -9.0102      2.00000
     97      -8.9354      2.00000
     98      -8.8562      2.00000
     99      -8.8039      2.00000
    100      -8.7739      2.00000
    101      -8.7235      2.00000
    102      -8.7097      2.00000
    103      -8.6305      2.00000
    104      -8.4875      2.00000
    105      -8.4485      2.00000
    106      -8.4260      2.00000
    107      -8.3572      2.00000
    108      -8.3473      2.00000
    109      -8.3223      2.00000
    110      -8.2404      2.00000
    111      -8.1646      2.00000
    112      -8.0788      2.00000
    113      -8.0016      2.00000
    114      -7.9976      2.00000
    115      -7.9717      2.00000
    116      -7.9499      2.00000
    117      -7.9279      2.00000
    118      -7.9182      2.00000
    119      -7.8854      2.00000
    120      -7.8597      2.00000
    121      -7.8297      2.00000
    122      -7.8184      2.00000
    123      -7.7874      2.00000
    124      -7.7750      2.00000
    125      -7.7411      2.00000
    126      -7.7032      2.00000
    127      -7.6906      2.00000
    128      -7.6595      2.00000
    129      -7.6475      2.00000
    130      -7.6206      2.00000
    131      -7.6078      2.00000
    132      -7.5171      2.00000
    133      -7.5108      2.00000
    134      -7.4562      2.00000
    135      -7.4001      2.00000
    136      -7.3927      2.00000
    137      -7.3848      2.00000
    138      -7.1713      2.00000
    139      -7.1459      2.00000
    140      -7.0734      2.00000
    141      -6.9764      2.00000
    142      -6.7441      2.00000
    143      -6.1549      2.00000
    144      -6.0633      2.00000
    145      -5.9589      2.00000
    146      -5.8610      2.00000
    147      -5.7834      2.00000
    148      -5.7605      2.00000
    149      -5.6836      2.00000
    150      -5.6267      2.00000
    151      -5.6113      2.00000
    152      -5.5784      2.00000
    153      -5.5725      2.00000
    154      -5.5340      2.00000
    155      -5.5240      2.00000
    156      -5.5114      2.00000
    157      -5.4512      2.00000
    158      -5.4274      2.00000
    159      -5.3857      2.00000
    160      -5.3490      2.00000
    161      -5.3215      2.00000
    162      -5.3186      2.00000
    163      -5.3023      2.00000
    164      -5.2638      2.00000
    165      -5.2504      2.00000
    166      -5.2380      2.00000
    167      -5.2086      2.00000
    168      -5.1872      2.00000
    169      -5.1766      2.00000
    170      -5.1436      2.00000
    171      -5.1238      2.00000
    172      -5.0943      2.00000
    173      -5.0625      2.00000
    174      -5.0229      2.00000
    175      -5.0071      2.00000
    176      -4.9473      2.00000
    177      -4.9313      2.00000
    178      -4.9203      2.00000
    179      -4.8870      2.00000
    180      -4.8683      2.00000
    181      -4.8558      2.00000
    182      -4.8405      2.00000
    183      -4.8233      2.00000
    184      -4.8163      2.00000
    185      -4.7775      2.00000
    186      -4.7688      2.00000
    187      -4.7496      2.00000
    188      -4.7330      2.00000
    189      -4.6954      2.00000
    190      -4.6722      2.00000
    191      -4.6626      2.00000
    192      -4.6361      2.00000
    193      -4.5949      2.00000
    194      -4.5719      2.00000
    195      -4.5415      2.00000
    196      -4.4872      2.00000
    197      -4.4659      2.00000
    198      -4.4558      2.00000
    199      -4.4237      2.00000
    200      -4.4094      2.00000
    201      -4.3814      2.00000
    202      -4.3587      2.00000
    203      -4.3472      2.00000
    204      -4.3145      2.00000
    205      -4.2813      2.00000
    206      -4.2722      2.00000
    207      -4.2396      2.00000
    208      -4.2209      2.00000
    209      -4.2036      2.00000
    210      -4.2007      2.00000
    211      -4.1973      2.00000
    212      -4.1636      2.00000
    213      -4.1580      2.00000
    214      -4.1493      2.00000
    215      -4.1148      2.00000
    216      -4.0678      2.00000
    217      -4.0454      2.00000
    218      -4.0192      2.00000
    219      -3.9858      2.00000
    220      -3.9706      2.00000
    221      -3.9557      2.00000
    222      -3.9361      2.00000
    223      -3.9150      2.00000
    224      -3.9092      2.00000
    225      -3.8798      2.00000
    226      -3.8683      2.00000
    227      -3.8251      2.00000
    228      -3.8249      2.00000
    229      -3.7904      2.00000
    230      -3.7833      2.00000
    231      -3.7393      2.00000
    232      -3.7288      2.00000
    233      -3.7128      2.00000
    234      -3.6899      2.00000
    235      -3.6778      2.00000
    236      -3.6473      2.00000
    237      -3.6133      2.00000
    238      -3.5794      2.00000
    239      -3.5668      2.00000
    240      -3.5312      2.00000
    241      -3.5192      2.00000
    242      -3.4944      2.00000
    243      -3.4278      2.00000
    244      -3.4027      2.00000
    245      -3.3920      2.00000
    246      -3.3438      2.00000
    247      -3.3308      2.00000
    248      -3.3039      2.00000
    249      -3.2913      2.00000
    250      -3.2521      2.00000
    251      -3.2458      2.00000
    252      -3.2336      2.00000
    253      -3.2090      2.00000
    254      -3.1965      2.00000
    255      -3.1883      2.00000
    256      -3.1575      2.00000
    257      -3.1391      2.00000
    258      -3.1258      2.00000
    259      -3.1181      2.00000
    260      -3.0819      2.00000
    261      -3.0690      2.00000
    262      -3.0565      2.00000
    263      -3.0423      2.00000
    264      -3.0021      2.00000
    265      -2.9912      2.00000
    266      -2.9666      2.00000
    267      -2.9429      2.00000
    268      -2.9361      2.00000
    269      -2.9004      2.00000
    270      -2.8904      2.00000
    271      -2.8836      2.00000
    272      -2.8075      2.00000
    273      -2.7342      2.00000
    274      -2.7238      2.00000
    275      -2.5737      2.00000
    276      -2.5568      2.00000
    277      -2.5364      2.00000
    278      -2.5023      2.00000
    279      -2.4937      2.00000
    280      -1.2537      1.99993
    281       3.2273     -0.00000
    282       3.5460     -0.00000
    283       4.0190     -0.00000
    284       4.0580     -0.00000
    285       4.0892     -0.00000
    286       4.1128     -0.00000
    287       4.1556     -0.00000
    288       4.2191     -0.00000
    289       4.4094      0.00000
    290       4.4799      0.00000
    291       4.6555      0.00000
    292       4.7014      0.00000
    293       4.8369      0.00000
    294       4.9919      0.00000
    295       5.0978      0.00000
    296       5.2229      0.00000
    297       5.3182      0.00000
    298       5.3826      0.00000
    299       5.4920      0.00000
    300       5.6346      0.00000
    301       5.6499      0.00000
    302       5.6747      0.00000
    303       5.7173      0.00000
    304       5.8486      0.00000
    305       5.9773      0.00000
    306       6.0070      0.00000
    307       6.1149      0.00000
    308       6.1241      0.00000
    309       6.1888      0.00000
    310       6.2526      0.00000
    311       6.2637      0.00000
    312       6.3239      0.00000
    313       6.3420      0.00000
    314       6.3612      0.00000
    315       6.3924      0.00000
    316       6.4580      0.00000
    317       6.4752      0.00000
    318       6.5072      0.00000
    319       6.5351      0.00000
    320       6.5540      0.00000
    321       6.5698      0.00000
    322       6.6318      0.00000
    323       6.6749      0.00000
    324       6.7033      0.00000
    325       6.7216      0.00000
    326       6.7531      0.00000
    327       6.7664      0.00000
    328       6.7731      0.00000
    329       6.8099      0.00000
    330       6.8536      0.00000
    331       6.8826      0.00000
    332       6.8926      0.00000
    333       6.9041      0.00000
    334       6.9253      0.00000
    335       6.9565      0.00000
    336       6.9736      0.00000
    337       6.9895      0.00000
    338       6.9956      0.00000
    339       7.0844      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
 19.213  26.811  -0.002  -0.000  -0.001  -0.004  -0.000  -0.002
 26.811  37.418  -0.003  -0.000  -0.002  -0.006  -0.001  -0.003
 -0.002  -0.003   4.284  -0.000   0.000   7.989  -0.001   0.000
 -0.000  -0.000  -0.000   4.284  -0.000  -0.001   7.989  -0.000
 -0.001  -0.002   0.000  -0.000   4.284   0.000  -0.000   7.989
 -0.004  -0.006   7.989  -0.001   0.000  14.910  -0.001   0.000
 -0.000  -0.001  -0.001   7.989  -0.000  -0.001  14.909  -0.001
 -0.002  -0.003   0.000  -0.000   7.989   0.000  -0.001  14.909
 total augmentation occupancy for first ion, spin component:           1
 13.354  -7.076   0.198   0.019   0.074  -0.081  -0.009  -0.033
 -7.076   3.881  -0.116  -0.013  -0.040   0.046   0.006   0.019
  0.198  -0.116   5.977   0.058  -0.119  -1.968  -0.014   0.046
  0.019  -0.013   0.058   6.440   0.023  -0.014  -2.147  -0.009
  0.074  -0.040  -0.119   0.023   5.974   0.046  -0.010  -1.964
 -0.081   0.046  -1.968  -0.014   0.046   0.667   0.005  -0.017
 -0.009   0.006  -0.014  -2.147  -0.010   0.005   0.736   0.003
 -0.033   0.019   0.046  -0.009  -1.964  -0.017   0.003   0.665


------------------------ 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   57868.85242 57771.09957-69439.76738   -90.97344   461.44803  -189.17370
  Hartree 67791.90120 67464.92218-57136.70758    -5.32300   482.52155  -127.37587
  E(xc)   -2611.10172 -2609.64821 -2611.24306     0.58518    -0.12248    -0.39023
  Local  ************************118673.34888   101.69530  -963.25665   286.17903
  n-local  -799.92847  -794.93321  -780.72216   -10.86623    -4.23144     0.14880
  augment   335.28124   332.07246   329.67471     0.90840     1.59794     1.89148
  Kinetic 10531.35201 10479.35539 10441.88873    11.56865    24.02068    26.76619
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -17.2288836    -24.2824311    -39.9306663      7.5948576      1.9776334     -1.9542834
  in kB      -12.4089593    -17.4892179    -28.7597285      5.4701327      1.4243739     -1.4075563
  external PRESSURE =     -19.5526352 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
 -----------------------------------------------------------------------------------------------
   0.486E+01 0.113E+02 0.739E+02   -.436E+01 -.104E+02 -.739E+02   -.465E+00 -.781E+00 -.205E-01   -.356E-04 -.120E-03 -.219E-03
   0.235E+01 0.785E+01 0.232E+03   -.251E+01 -.765E+01 -.232E+03   0.808E-01 -.257E+00 -.298E+00   -.538E-05 -.488E-04 0.194E-03
   0.448E+02 0.565E+02 -.459E+03   -.448E+02 -.576E+02 0.459E+03   -.237E-01 0.114E+01 0.449E+00   0.422E-04 -.274E-03 0.417E-03
   0.245E+01 -.906E+01 0.508E+03   -.278E+01 0.117E+02 -.510E+03   0.324E+00 -.271E+01 0.147E+01   0.566E-04 -.266E-04 0.119E-03
   0.183E+02 0.345E-01 -.766E+02   -.154E+02 0.140E+01 0.772E+02   -.294E+01 -.882E+00 -.124E+01   -.986E-04 -.663E-04 -.439E-03
   0.815E+01 0.291E+00 0.376E+03   -.797E+01 -.104E+00 -.376E+03   -.185E+00 -.169E+00 0.295E+00   -.483E-04 -.492E-04 0.384E-03
   -.588E+01 0.456E+01 -.215E+03   -.640E+00 -.166E+01 0.216E+03   0.647E+01 -.293E+01 -.818E+00   0.757E-04 -.105E-03 -.117E-03
   -.454E+00 -.980E-01 0.749E+02   0.320E+00 -.772E-01 -.746E+02   0.245E-01 -.256E-01 0.105E-01   -.134E-05 0.698E-04 -.188E-03
   -.323E+00 0.556E+01 0.228E+03   0.180E+00 -.521E+01 -.228E+03   0.955E-01 -.349E+00 -.259E+00   0.785E-05 -.264E-05 0.231E-03
   0.286E+02 -.645E+02 -.452E+03   -.305E+02 0.637E+02 0.451E+03   0.191E+01 0.768E+00 0.529E+00   0.649E-04 0.337E-03 0.793E-03
   0.326E+01 -.146E+02 0.509E+03   -.349E+01 0.172E+02 -.511E+03   0.227E+00 -.261E+01 0.162E+01   0.582E-04 0.225E-03 0.235E-05
   0.887E+01 -.408E+00 -.104E+03   -.842E+01 -.481E+00 0.103E+03   0.382E-02 0.523E+00 0.110E+01   -.145E-03 0.686E-04 -.227E-03
   0.662E+01 -.219E+01 0.374E+03   -.657E+01 0.218E+01 -.374E+03   -.820E-01 -.130E-01 0.383E+00   -.655E-04 0.123E-03 0.363E-03
   0.427E+01 0.232E+02 -.271E+03   -.376E+01 -.216E+02 0.272E+03   -.542E+00 -.149E+01 -.146E+01   0.974E-05 0.639E-04 0.602E-05
   -.409E+01 -.153E+01 0.821E+02   0.415E+01 0.108E+01 -.826E+02   -.368E-01 0.406E+00 0.262E+00   0.645E-04 -.104E-03 -.167E-03
   -.653E+01 0.636E+01 0.227E+03   0.652E+01 -.608E+01 -.228E+03   0.795E-01 -.314E+00 0.257E+00   -.120E-04 -.370E-04 0.213E-03
   -.477E+02 0.865E+02 -.497E+03   0.447E+02 -.828E+02 0.495E+03   0.305E+01 -.370E+01 0.263E+01   -.262E-04 -.212E-03 0.275E-03
   -.598E+01 -.428E+01 0.512E+03   0.559E+01 0.709E+01 -.513E+03   0.444E+00 -.281E+01 0.157E+01   0.166E-04 -.944E-04 0.235E-03
   0.101E+01 -.168E+02 -.640E+02   -.175E+01 0.181E+02 0.635E+02   0.494E+00 -.377E+00 0.350E+00   0.949E-04 -.101E-03 -.425E-03
   -.126E+01 0.725E+00 0.381E+03   0.130E+01 -.687E+00 -.381E+03   -.259E-01 0.295E-01 -.334E+00   -.114E-04 -.490E-04 0.411E-03
   -.118E+02 -.257E+02 -.229E+03   0.145E+02 0.250E+02 0.228E+03   -.274E+01 0.671E+00 0.173E+01   -.210E-04 -.573E-04 -.151E-03
   -.254E+01 -.866E+01 0.751E+02   0.237E+01 0.765E+01 -.749E+02   0.125E+00 0.921E+00 -.192E+00   0.692E-04 0.122E-03 -.209E-03
   -.977E-02 0.449E+01 0.233E+03   0.402E+00 -.427E+01 -.233E+03   -.321E+00 -.198E+00 0.246E+00   -.489E-04 0.264E-04 0.220E-03
   -.403E+02 -.739E+02 -.480E+03   0.360E+02 0.755E+02 0.484E+03   0.434E+01 -.161E+01 -.312E+01   -.113E-04 0.188E-03 0.695E-03
   -.674E+01 -.683E+01 0.512E+03   0.621E+01 0.962E+01 -.514E+03   0.571E+00 -.279E+01 0.160E+01   0.820E-06 0.179E-03 0.117E-03
   -.364E+01 0.472E+01 -.103E+03   0.253E+01 -.622E+01 0.101E+03   0.150E+01 0.843E+00 0.251E+01   0.985E-04 0.385E-04 -.299E-03
   -.265E+01 -.644E+01 0.386E+03   0.244E+01 0.608E+01 -.386E+03   0.220E+00 0.375E+00 -.629E-01   -.234E-04 0.128E-03 0.440E-03
   -.208E+02 0.109E+02 -.282E+03   0.188E+02 -.123E+02 0.281E+03   0.204E+01 0.130E+01 0.115E+01   -.158E-04 0.695E-04 -.934E-04
   -.265E+02 0.229E+02 -.559E+03   0.299E+02 -.222E+02 0.557E+03   -.337E+01 -.742E+00 0.216E+01   -.182E-04 0.152E-03 0.730E-03
   -.336E+01 0.677E+02 -.575E+03   0.119E+01 -.665E+02 0.572E+03   0.220E+01 -.113E+01 0.288E+01   -.258E-04 -.183E-03 0.649E-03
   0.158E+02 -.103E+02 -.560E+03   -.138E+02 0.124E+02 0.560E+03   -.213E+01 -.199E+01 0.147E+00   -.145E-03 0.301E-03 0.982E-03
   0.768E+02 -.485E+02 0.903E+03   -.967E+02 0.416E+02 -.929E+03   0.198E+02 0.691E+01 0.256E+02   0.851E-04 -.307E-03 -.283E-03
   0.511E+02 -.238E+02 -.116E+03   -.616E+02 0.360E+02 0.129E+03   0.104E+02 -.122E+02 -.126E+02   -.259E-03 -.210E-03 -.441E-03
   0.108E+03 0.539E+01 0.458E+03   -.132E+03 -.710E+01 -.458E+03   0.240E+02 0.172E+01 -.239E+00   0.974E-05 -.103E-03 0.528E-03
   0.938E+02 0.978E+02 -.343E+03   -.104E+03 -.107E+03 0.324E+03   0.104E+02 0.975E+01 0.191E+02   -.558E-04 -.534E-03 0.244E-03
   -.377E+02 0.794E+02 0.864E+03   0.312E+02 -.108E+03 -.849E+03   0.656E+01 0.291E+02 -.144E+02   0.750E-04 -.119E-03 -.447E-03
   -.615E+02 -.288E+02 0.710E+02   0.799E+02 0.384E+02 -.800E+02   -.184E+02 -.983E+01 0.894E+01   -.152E-03 -.226E-03 -.572E-03
   -.857E+02 0.648E+01 0.448E+03   0.107E+03 -.905E+01 -.448E+03   -.211E+02 0.250E+01 -.640E-01   0.599E-08 -.123E-03 0.580E-03
   0.328E+02 -.267E+02 -.618E+03   -.256E+02 0.139E+02 0.633E+03   -.718E+01 0.128E+02 -.151E+02   0.207E-04 0.310E-03 0.698E-03
   0.167E+02 0.975E+02 0.709E+03   -.203E+02 -.120E+03 -.713E+03   0.369E+01 0.230E+02 0.438E+01   -.642E-04 -.125E-04 0.563E-03
   0.638E+02 -.117E+02 -.903E+02   -.776E+02 0.905E+01 0.748E+02   0.134E+02 0.198E+01 0.166E+02   0.241E-03 -.695E-04 -.773E-03
   0.168E+02 -.936E+02 0.641E+03   -.185E+02 0.115E+03 -.637E+03   0.176E+01 -.212E+02 -.442E+01   -.936E-04 -.116E-03 0.484E-03
   0.466E+02 -.954E+02 -.327E+03   -.512E+02 0.113E+03 0.343E+03   0.467E+01 -.181E+02 -.160E+02   -.155E-03 -.101E-03 -.467E-03
   -.212E+02 0.980E+02 0.160E+03   0.281E+02 -.120E+03 -.151E+03   -.681E+01 0.217E+02 -.896E+01   0.167E-04 -.833E-04 -.123E-03
   0.765E+02 0.881E+02 -.866E+03   -.795E+02 -.720E+02 0.896E+03   0.303E+01 -.161E+02 -.304E+02   0.249E-03 -.550E-03 0.774E-03
   -.255E+02 -.453E+02 0.304E+03   0.321E+02 0.585E+02 -.314E+03   -.654E+01 -.132E+02 0.107E+02   -.893E-04 -.214E-03 0.933E-04
   -.544E+02 0.109E+03 -.959E+03   0.573E+02 -.116E+03 0.982E+03   -.280E+01 0.682E+01 -.229E+02   0.367E-04 0.370E-04 0.771E-03
   0.901E+02 -.465E+02 0.893E+03   -.116E+03 0.420E+02 -.913E+03   0.262E+02 0.444E+01 0.204E+02   0.240E-03 -.361E-03 0.253E-04
   0.726E+02 -.458E+02 -.684E+02   -.880E+02 0.550E+02 0.778E+02   0.150E+02 -.899E+01 -.986E+01   -.120E-03 0.217E-03 -.549E-03
   0.103E+03 -.279E+00 0.456E+03   -.127E+03 -.119E+01 -.455E+03   0.241E+02 0.151E+01 -.440E+00   0.620E-04 0.132E-03 0.576E-03
   -.654E+02 -.164E+02 -.451E+03   0.833E+02 0.532E+01 0.440E+03   -.179E+02 0.110E+02 0.110E+02   0.328E-04 0.554E-03 0.406E-03
   -.456E+02 0.852E+02 0.860E+03   0.397E+02 -.114E+03 -.845E+03   0.583E+01 0.288E+02 -.158E+02   0.158E-03 0.350E-03 -.651E-03
   -.519E+02 -.413E+02 0.597E+02   0.665E+02 0.517E+02 -.705E+02   -.146E+02 -.104E+02 0.108E+02   -.179E-03 0.211E-03 -.243E-03
   -.892E+02 0.392E+01 0.447E+03   0.111E+03 -.565E+01 -.447E+03   -.219E+02 0.171E+01 -.180E+00   -.221E-04 0.597E-04 0.622E-03
   -.632E+02 0.772E+02 -.700E+03   0.836E+02 -.846E+02 0.716E+03   -.204E+02 0.745E+01 -.167E+02   -.579E-04 -.172E-03 0.590E-03
   0.987E+01 0.949E+02 0.694E+03   -.121E+02 -.118E+03 -.696E+03   0.224E+01 0.232E+02 0.248E+01   -.792E-04 0.293E-03 0.501E-03
   0.488E+02 0.314E+02 -.145E+03   -.608E+02 -.349E+02 0.127E+03   0.122E+02 0.347E+01 0.173E+02   0.134E-03 0.114E-03 -.318E-03
   0.183E+02 -.986E+02 0.648E+03   -.200E+02 0.120E+03 -.644E+03   0.164E+01 -.211E+02 -.375E+01   -.122E-03 0.153E-03 0.405E-03
   0.567E+02 0.199E+02 -.405E+03   -.685E+02 -.201E+02 0.421E+03   0.118E+02 0.244E+00 -.163E+02   -.102E-03 0.140E-03 -.181E-03
   -.356E+02 0.763E+02 0.131E+03   0.450E+02 -.954E+02 -.118E+03   -.932E+01 0.191E+02 -.132E+02   0.482E-04 0.114E-03 -.167E-03
   -.412E+02 -.395E+02 0.346E+03   0.521E+02 0.500E+02 -.362E+03   -.109E+02 -.104E+02 0.159E+02   -.717E-04 0.463E-04 0.247E-03
   -.959E+02 -.577E+02 -.961E+03   0.105E+03 0.651E+02 0.986E+03   -.926E+01 -.742E+01 -.254E+02   0.113E-03 0.373E-03 0.147E-02
   0.682E+02 -.482E+02 0.909E+03   -.896E+02 0.416E+02 -.934E+03   0.214E+02 0.665E+01 0.249E+02   0.169E-04 -.298E-03 -.171E-03
   0.529E+02 -.161E+02 -.115E+03   -.660E+02 0.299E+02 0.130E+03   0.132E+02 -.138E+02 -.143E+02   0.250E-03 -.244E-03 -.549E-03
   0.600E+02 0.410E+02 0.545E+03   -.762E+02 -.518E+02 -.558E+03   0.162E+02 0.108E+02 0.121E+02   0.959E-04 -.840E-04 0.699E-03
   -.222E+02 0.108E+03 -.354E+03   0.119E+02 -.122E+03 0.336E+03   0.103E+02 0.139E+02 0.185E+02   0.196E-03 -.425E-03 -.124E-03
   -.579E+02 0.821E+02 0.857E+03   0.546E+02 -.111E+03 -.841E+03   0.332E+01 0.289E+02 -.166E+02   0.246E-03 -.195E-03 -.226E-03
   -.790E+02 -.457E+02 0.118E+03   0.971E+02 0.571E+02 -.131E+03   -.180E+02 -.115E+02 0.136E+02   0.698E-04 -.183E-03 -.533E-03
   -.327E+02 0.437E+02 0.345E+03   0.399E+02 -.561E+02 -.330E+03   -.715E+01 0.123E+02 -.156E+02   -.282E-04 -.121E-03 0.397E-03
   -.849E+02 -.104E+03 -.498E+03   0.958E+02 0.127E+03 0.492E+03   -.109E+02 -.233E+02 0.616E+01   -.170E-03 -.455E-04 0.447E-03
   0.128E+00 0.701E+02 0.697E+03   0.300E+00 -.869E+02 -.701E+03   -.380E+00 0.167E+02 0.368E+01   0.698E-04 -.857E-04 0.517E-03
   0.748E+01 0.636E+02 -.127E+03   -.119E+02 -.801E+02 0.113E+03   0.555E+01 0.162E+02 0.124E+02   -.259E-03 -.266E-03 -.323E-03
   0.542E+01 -.822E+02 0.644E+03   -.823E+01 0.102E+03 -.639E+03   0.278E+01 -.197E+02 -.488E+01   0.469E-04 -.168E-03 0.636E-03
   -.901E+01 -.143E+03 -.317E+03   0.143E+01 0.164E+03 0.331E+03   0.758E+01 -.210E+02 -.135E+02   0.215E-03 0.329E-04 -.429E-03
   -.313E+02 0.592E+02 0.148E+03   0.365E+02 -.743E+02 -.136E+03   -.527E+01 0.152E+02 -.118E+02   -.281E-04 -.510E-04 0.744E-05
   0.149E+02 0.211E+03 -.910E+03   -.210E+02 -.235E+03 0.926E+03   0.607E+01 0.247E+02 -.154E+02   -.184E-03 -.535E-03 0.864E-03
   -.146E+02 -.615E+02 0.291E+03   0.180E+02 0.778E+02 -.300E+03   -.332E+01 -.163E+02 0.908E+01   0.845E-04 -.171E-03 0.119E-03
   0.742E+02 0.109E+03 -.101E+04   -.877E+02 -.110E+03 0.104E+04   0.134E+02 0.106E+01 -.298E+02   0.908E-04 -.565E-03 0.133E-02
   0.702E+02 -.466E+02 0.905E+03   -.923E+02 0.407E+02 -.929E+03   0.222E+02 0.588E+01 0.240E+02   -.766E-04 -.368E-03 0.142E-03
   0.471E+02 -.597E+02 -.110E+03   -.582E+02 0.719E+02 0.125E+03   0.109E+02 -.121E+02 -.154E+02   0.272E-03 0.225E-03 -.688E-03
   0.623E+02 0.448E+02 0.564E+03   -.782E+02 -.567E+02 -.578E+03   0.159E+02 0.120E+02 0.140E+02   0.571E-04 0.834E-04 0.766E-03
   -.385E+02 0.200E+01 -.497E+03   0.438E+02 -.170E+02 0.486E+03   -.521E+01 0.150E+02 0.108E+02   -.149E-03 0.430E-03 0.560E-03
   -.556E+02 0.823E+02 0.857E+03   0.512E+02 -.111E+03 -.840E+03   0.441E+01 0.289E+02 -.165E+02   0.125E-03 0.362E-03 -.347E-03
   -.599E+02 -.362E+02 0.813E+02   0.750E+02 0.482E+02 -.943E+02   -.151E+02 -.119E+02 0.130E+02   0.179E-04 0.175E-03 -.185E-03
   -.508E+02 0.348E+02 0.359E+03   0.615E+02 -.466E+02 -.346E+03   -.106E+02 0.118E+02 -.133E+02   0.419E-05 0.141E-03 0.483E-03
   -.106E+03 0.591E+02 -.652E+03   0.124E+03 -.670E+02 0.659E+03   -.184E+02 0.792E+01 -.756E+01   -.395E-04 -.294E-03 0.208E-03
   0.464E+01 0.491E+02 0.702E+03   -.469E+01 -.641E+02 -.706E+03   0.119E+00 0.150E+02 0.390E+01   0.801E-04 0.366E-03 0.406E-03
   0.431E+02 0.620E+02 -.177E+03   -.566E+02 -.767E+02 0.161E+03   0.129E+02 0.152E+02 0.172E+02   -.684E-04 0.272E-03 -.460E-03
   0.109E+01 -.922E+02 0.656E+03   -.326E+01 0.113E+03 -.652E+03   0.212E+01 -.205E+02 -.388E+01   0.697E-04 0.163E-03 0.502E-03
   0.256E+02 0.184E+02 -.390E+03   -.361E+02 -.123E+02 0.402E+03   0.105E+02 -.609E+01 -.123E+02   0.113E-03 0.538E-05 -.222E-03
   -.361E+02 0.226E+02 0.128E+03   0.459E+02 -.300E+02 -.114E+03   -.978E+01 0.743E+01 -.144E+02   -.846E-04 0.130E-03 -.253E-04
   0.357E+02 -.850E+02 -.610E+03   -.444E+02 0.821E+02 0.584E+03   0.872E+01 0.297E+01 0.255E+02   0.665E-04 0.620E-03 0.130E-02
   -.230E+02 -.529E+02 0.302E+03   0.286E+02 0.660E+02 -.314E+03   -.562E+01 -.131E+02 0.114E+02   0.684E-04 0.964E-04 0.262E-03
   0.930E+02 -.136E+03 -.870E+03   -.105E+03 0.149E+03 0.889E+03   0.121E+02 -.132E+02 -.191E+02   -.178E-03 0.585E-03 0.154E-02
   -.964E+01 0.946E+02 -.964E+03   0.158E+02 -.100E+03 0.983E+03   -.616E+01 0.548E+01 -.192E+02   -.151E-03 0.693E-04 0.148E-02
   0.571E+01 0.185E+02 -.475E+03   -.289E+02 0.150E+00 0.467E+03   0.232E+02 -.187E+02 0.806E+01   0.120E-03 -.351E-03 0.400E-03
   -.742E+02 -.161E+03 -.950E+03   0.985E+02 0.152E+03 0.978E+03   -.244E+02 0.864E+01 -.285E+02   -.253E-03 -.156E-03 0.803E-03
   -.911E+02 0.892E+01 -.928E+03   0.113E+03 0.222E+02 0.938E+03   -.217E+02 -.311E+02 -.961E+01   -.853E-04 0.133E-03 0.172E-02
   0.100E+03 -.158E+03 -.732E+03   -.113E+03 0.185E+03 0.709E+03   0.128E+02 -.265E+02 0.235E+02   0.194E-03 0.416E-03 0.152E-02
   -.319E+02 -.323E+02 -.924E+03   0.421E+01 0.442E+02 0.946E+03   0.277E+02 -.119E+02 -.218E+02   -.186E-03 0.321E-03 0.123E-02
   0.116E+03 -.105E+03 -.698E+03   -.145E+03 0.122E+03 0.732E+03   0.287E+02 -.175E+02 -.336E+02   -.656E-03 0.372E-03 0.915E-03
   -.120E+02 -.496E+02 0.134E+03   0.142E+02 0.565E+02 -.133E+03   -.212E+01 -.686E+01 -.533E+00   -.412E-05 -.551E-04 -.519E-04
   -.436E+02 -.177E+02 0.210E+03   0.474E+02 0.199E+02 -.217E+03   -.382E+01 -.226E+01 0.708E+01   -.419E-05 -.293E-04 -.118E-03
   -.196E+02 -.466E+02 0.140E+03   0.227E+02 0.531E+02 -.140E+03   -.307E+01 -.656E+01 0.131E+00   0.120E-04 -.285E-04 -.363E-04
   -.430E+02 -.137E+02 0.210E+03   0.467E+02 0.156E+02 -.217E+03   -.373E+01 -.196E+01 0.721E+01   0.232E-04 0.600E-04 -.220E-03
   -.145E+02 -.493E+02 0.135E+03   0.168E+02 0.561E+02 -.135E+03   -.229E+01 -.675E+01 -.475E+00   0.627E-05 -.319E-04 -.301E-04
   -.410E+02 -.153E+02 0.212E+03   0.443E+02 0.174E+02 -.220E+03   -.327E+01 -.211E+01 0.739E+01   0.310E-05 -.569E-04 -.357E-04
   -.170E+02 -.484E+02 0.136E+03   0.196E+02 0.551E+02 -.136E+03   -.259E+01 -.670E+01 -.325E+00   -.206E-04 -.961E-05 -.413E-05
   -.419E+02 -.147E+02 0.212E+03   0.453E+02 0.167E+02 -.219E+03   -.338E+01 -.199E+01 0.737E+01   0.530E-05 0.671E-04 -.127E-03
   -.357E+02 0.355E+02 -.267E+02   0.417E+02 -.382E+02 0.223E+02   -.596E+01 0.260E+01 0.431E+01   -.402E-05 -.520E-04 0.101E-04
   0.445E+02 0.548E+02 -.981E+02   -.503E+02 -.595E+02 0.948E+02   0.580E+01 0.465E+01 0.323E+01   -.217E-04 -.111E-03 0.609E-04
   0.446E+02 -.780E+02 -.146E+03   -.494E+02 0.848E+02 0.145E+03   0.474E+01 -.682E+01 0.463E+00   -.914E-04 -.158E-04 0.140E-03
   -.246E+02 0.751E+02 -.164E+03   0.271E+02 -.829E+02 0.165E+03   -.243E+01 0.778E+01 -.577E+00   0.464E-04 -.475E-04 0.271E-03
   0.327E+02 0.178E+01 -.203E+03   -.367E+02 -.475E+01 0.210E+03   0.401E+01 0.298E+01 -.662E+01   -.470E-05 0.417E-04 0.367E-03
   -.891E+02 0.793E+01 -.165E+03   0.972E+02 -.864E+01 0.168E+03   -.805E+01 0.743E+00 -.206E+01   -.326E-04 0.683E-04 0.146E-03
   -.560E+02 0.197E+02 -.130E+03   0.632E+02 -.231E+02 0.131E+03   -.728E+01 0.354E+01 -.103E+01   -.167E-03 0.790E-04 0.124E-03
   0.317E+02 -.221E+02 -.587E+02   -.330E+02 0.220E+02 0.505E+02   0.122E+01 0.167E+00 0.818E+01   -.786E-04 0.727E-04 0.292E-03
 -----------------------------------------------------------------------------------------------
   -.138E+03 -.224E+02 0.995E+02   0.263E-12 0.746E-13 -.853E-13   0.139E+03 0.225E+02 -.996E+02   -.562E-03 0.706E-03 0.251E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      1.24931      1.24609      9.03854         0.036121      0.105801      0.034604
      3.64319      1.18663      7.19093        -0.078260     -0.052463     -0.091331
      2.92856      0.85498     14.24264         0.013447     -0.021081      0.014475
      0.98016      3.85214      3.50165        -0.002510     -0.023918     -0.038567
      0.91191      3.70066     10.83196        -0.067167      0.551976     -0.618962
      3.42637      3.59238      5.35134        -0.006287      0.017228     -0.091798
      3.36362      3.35751     12.55593        -0.053839     -0.037391      0.011269
      1.25716      6.12920      8.94385        -0.110492     -0.201536      0.245535
      3.70061      6.06168      7.17946        -0.047833     -0.001950      0.037878
      3.26706      5.74008     14.49650        -0.011228     -0.046223     -0.003673
      1.10768      8.70983      3.42919        -0.002287     -0.007060     -0.049639
      0.86185      8.51466     10.85531         0.459611     -0.366345     -0.029496
      3.50580      8.47334      5.34819        -0.026684     -0.030296     -0.095014
      3.38420      8.15402     12.63636        -0.034163      0.079588     -0.006070
      6.08976      1.66641      9.05526         0.030935     -0.046721     -0.242068
      8.47391      0.94253      7.21552         0.069700     -0.039656     -0.127820
      7.94285      1.18871     14.44826        -0.033557      0.003355      0.036237
      5.81565      3.57445      3.47499         0.049468     -0.007427     -0.022916
      5.84833      4.11701     10.79491        -0.249389      0.870839     -0.189588
      8.25403      3.36542      5.37144         0.012305      0.066579     -0.098490
      8.18195      3.45015     12.55679        -0.001094      0.005886     -0.002679
      6.16166      6.59339      9.01815        -0.054270     -0.089842      0.092117
      8.53625      5.87040      7.14229         0.071059      0.022795      0.015988
      8.00147      6.37017     15.20056        -0.033824     -0.012982      0.028163
      5.88685      8.45173      3.45303         0.040729      0.001635     -0.010765
      5.75108      8.99104     10.84739         0.391891     -0.657674      0.585649
      8.35242      8.26439      5.29994         0.009375      0.009709     -0.121950
      8.21477      8.34883     12.75184         0.014991     -0.069111      0.037697
      9.42161      3.76227     15.25198        -0.018888      0.021785      0.010314
      5.29484      2.07348     15.15488         0.031270      0.027336      0.001229
      5.57931      4.97714     16.20271        -0.160421      0.057214     -0.134506
      0.69799      0.14651      2.41642        -0.012849     -0.017087      0.024537
      0.79461      0.27824     10.26788        -0.083336     -0.047986      0.052136
      2.93808      2.34424      6.28344         0.006490      0.003063      0.041997
      2.88988      1.81002     12.91359        -0.016838      0.037651     -0.011401
      1.50512      2.61629      2.51596         0.002219      0.039102      0.014891
      1.52236      2.69321      9.71735        -0.028024     -0.183583     -0.070106
      4.07524      4.76882      6.27120         0.022214     -0.069541     -0.004596
      3.50971      4.24240     13.92577         0.048721     -0.019096      0.009028
      4.53334      3.00847      4.30796         0.030942     -0.021760      0.015643
      4.37021      3.65170     11.25589        -0.446186     -0.655231      1.095292
      2.17067      4.24195      4.54961        -0.036319      0.019646      0.024010
      1.94033      3.97272     12.02045         0.040414      0.007779      0.014903
      2.60550      0.68284      8.34240         0.017342     -0.005966     -0.004197
      1.45748      0.68020     14.91924         0.010263     -0.000262      0.023484
      0.13701      1.40821      7.86991        -0.030057      0.021623     -0.008185
      8.72779      2.25031     15.43708         0.027461     -0.013426     -0.011613
      0.49536      5.06854      2.56549        -0.006322     -0.018655      0.027666
      0.69133      5.13438     10.09884        -0.301747      0.174660     -0.498376
      3.00486      7.23003      6.27931        -0.011871      0.049848     -0.004882
      3.76486      6.71404     13.27661        -0.015002     -0.035654     -0.054908
      1.61609      7.42942      2.49391         0.003901      0.005752      0.026816
      1.40408      7.58213      9.65039        -0.059979      0.130212     -0.041673
      4.11017      9.66701      6.28089         0.020452     -0.020181      0.031140
      3.66009      9.20946     13.84085        -0.006289      0.011599     -0.002274
      4.64460      7.88531      4.34328         0.011494      0.004154      0.037483
      4.28641      8.47814     11.32577         0.179076     -0.062925     -0.020808
      2.27596      9.10900      4.49739        -0.011052      0.025014      0.039715
      1.83109      8.34667     12.16400         0.005828      0.052767      0.004191
      2.70045      5.62431      8.39224         0.072071      0.016748     -0.071465
      0.28041      6.25708      7.65577        -0.021340      0.059769     -0.086865
      8.98717      5.21598     15.92827        -0.032515     -0.032552     -0.015682
      5.43753      9.62382      2.44379         0.011036     -0.012342      0.017468
      5.60880      0.78033     10.33861         0.070255     -0.060806      0.262521
      7.96584      1.89758      6.00423        -0.025399      0.020127      0.047768
      7.66077      1.97074     13.03505        -0.005423      0.000472     -0.007564
      6.33914      2.30596      2.53196        -0.011717      0.025335      0.010458
      6.42018      3.16217      9.60558         0.084428     -0.052640      0.210135
      8.56655      4.33340      6.63840        -0.013192     -0.089183     -0.029516
      9.02877      4.17231     13.72053         0.008833     -0.004495     -0.006150
      9.50238      3.20729      4.35038         0.047708     -0.033726      0.007795
      9.22310      3.17975     11.40751         1.104124     -0.324204     -1.762764
      6.98005      3.94776      4.55312        -0.041107      0.011391      0.019009
      6.88460      4.24565     12.04933         0.003482     -0.007238      0.002970
      7.39455      0.94838      8.42524        -0.095579      0.025810      0.091077
      6.50936      0.93277     15.22054         0.000577      0.024044     -0.023027
      4.95317      1.81032      7.91203         0.081447      0.016393      0.100085
      3.82516      1.47358     15.48361        -0.029978     -0.002287     -0.032986
      5.40081      4.76328      2.47208        -0.007052     -0.003984     -0.004487
      5.72889      5.64051     10.25825        -0.199929      0.058578     -0.330301
      8.05086      6.77733      5.88571        -0.034695      0.040047      0.009663
      8.25322      7.00360     13.69389         0.008077      0.036644     -0.021684
      6.37924      7.16884      2.51406         0.011002      0.018878      0.018255
      6.31915      8.09314      9.62248        -0.010290      0.134285     -0.036206
      8.66875      9.20291      6.59193         0.011315     -0.017720      0.028514
      8.65969      9.54356     13.90040        -0.004966     -0.006273     -0.019327
      9.59971      8.13111      4.27945         0.059226     -0.027640      0.025547
      9.12757      8.07245     11.38136        -0.593441      0.536593      1.463515
      7.08244      8.86113      4.48485        -0.049643      0.038242      0.005725
      6.76124      8.82678     12.16154         0.013103      0.007697      0.018648
      7.56425      6.05952      8.42406        -0.028984     -0.005293      0.004554
      6.57789      5.57938     15.05991         0.037062      0.046218     -0.023983
      5.06937      6.63853      7.82524         0.015995      0.023072     -0.037877
      4.14013      5.70496     15.90281         0.153952     -0.029050      0.049046
      5.59053      3.33973     16.11906         0.014275      0.013786     -0.023776
      5.24214      2.51166     13.56069        -0.019855     -0.032169     -0.000385
      8.04556      7.53508     16.35034        -0.030531     -0.039629     -0.038063
      1.20089      3.55813     15.76810         0.014922      0.007176      0.010012
      1.78289      6.30119     14.86629        -0.061847     -0.029222     -0.032456
      6.04008      5.36977     17.72276         0.019473      0.003573      0.035141
      3.74526      6.61579     18.68656        -0.061362      0.070349      0.256941
      1.00570      1.09031      2.51267         0.003216     -0.016329     -0.014184
      1.94674      2.90037      1.69924         0.007411     -0.015596     -0.006331
      0.93543      5.96285      2.56643         0.010461      0.011725     -0.012575
      2.04724      7.67811      1.65985         0.000255     -0.016854      0.000537
      5.77267      0.81621      2.53088         0.002688     -0.015668     -0.028529
      6.71537      2.57148      1.67677         0.000042     -0.012430      0.002433
      5.77530      5.68547      2.53725         0.013169      0.018666     -0.011835
      6.76885      7.42156      1.66092         0.003572     -0.019495      0.003402
      6.00557      2.17564     13.03917        -0.000280     -0.010430     -0.035112
      0.77056      0.11954     14.50628         0.016838      0.001062     -0.000278
      7.48343      8.32256     16.26435        -0.014975     -0.038931     -0.032826
      1.47017      2.61895     15.82323         0.021992     -0.023334      0.007900
      1.33309      5.93432     15.64804         0.042594      0.010721      0.065376
      6.98240      5.27008     17.93389         0.042384      0.034868      0.072783
      4.61878      6.18782     18.78742        -0.101442      0.085628      0.025015
      3.62421      6.58524     17.72142        -0.111100      0.040059     -0.051796
 -----------------------------------------------------------------------------------
    total drift:                                0.084577      0.083891     -0.005219


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -847.1484665552 eV

  energy  without entropy=     -847.1600624047  energy(sigma->0) =     -847.15233184
 


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




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



volume of typ            1:     8.0 %

volume of typ            2:     5.1 %

volume of typ            3:     0.1 %
 
total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.618   0.980   0.516   2.115
    2        0.619   0.978   0.513   2.110
    3        0.631   0.985   0.501   2.117
    4        0.627   0.982   0.503   2.113
    5        0.625   0.998   0.531   2.153
    6        0.619   0.975   0.509   2.103
    7        0.604   0.925   0.472   2.002
    8        0.620   0.983   0.518   2.121
    9        0.619   0.978   0.513   2.111
   10        0.624   0.972   0.494   2.089
   11        0.627   0.983   0.505   2.115
   12        0.619   0.979   0.514   2.112
   13        0.619   0.975   0.508   2.102
   14        0.622   0.982   0.513   2.117
   15        0.620   0.983   0.518   2.121
   16        0.618   0.984   0.522   2.123
   17        0.621   0.953   0.477   2.051
   18        0.629   0.982   0.501   2.112
   19        0.622   0.985   0.518   2.125
   20        0.617   0.981   0.519   2.118
   21        0.636   1.032   0.557   2.225
   22        0.619   0.988   0.526   2.134
   23        0.621   0.989   0.524   2.133
   24        0.619   0.943   0.467   2.028
   25        0.629   0.982   0.500   2.112
   26        0.615   0.965   0.501   2.081
   27        0.617   0.981   0.518   2.116
   28        0.602   0.903   0.442   1.947
   29        0.624   0.960   0.477   2.061
   30        0.628   0.976   0.492   2.096
   31        0.626   0.973   0.493   2.092
   32        1.239   2.972   0.009   4.220
   33        1.232   2.999   0.005   4.236
   34        1.235   2.987   0.006   4.227
   35        1.237   2.977   0.006   4.220
   36        1.238   2.973   0.010   4.220
   37        1.234   2.999   0.006   4.239
   38        1.233   2.996   0.005   4.234
   39        1.235   3.002   0.006   4.243
   40        1.235   2.990   0.006   4.230
   41        1.234   2.979   0.005   4.218
   42        1.234   2.991   0.005   4.230
   43        1.238   3.006   0.006   4.250
   44        1.235   2.991   0.006   4.232
   45        1.239   2.972   0.010   4.220
   46        1.230   3.004   0.005   4.240
   47        1.236   2.960   0.006   4.202
   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        1.234   2.990   0.006   4.229
   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   2.990   0.007   4.237
   56        1.235   2.991   0.006   4.231
   57        1.233   2.998   0.005   4.236
   58        1.234   2.992   0.005   4.231
   59        1.233   2.991   0.005   4.228
   60        1.236   2.989   0.006   4.231
   61        1.233   3.001   0.005   4.239
   62        1.242   2.948   0.006   4.196
   63        1.240   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   2.994   0.007   4.243
   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   2.996   0.007   4.244
   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   2.996   0.006   4.240
   75        1.232   3.005   0.005   4.242
   76        1.241   2.954   0.007   4.201
   77        1.231   3.005   0.005   4.241
   78        1.244   2.968   0.008   4.219
   79        1.239   2.972   0.009   4.220
   80        1.234   3.001   0.005   4.241
   81        1.235   2.994   0.006   4.235
   82        1.230   2.976   0.005   4.210
   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        1.234   2.951   0.005   4.189
   87        1.229   3.009   0.004   4.242
   88        1.239   2.963   0.006   4.207
   89        1.233   2.995   0.005   4.233
   90        1.229   2.978   0.004   4.212
   91        1.231   3.008   0.005   4.244
   92        1.241   2.982   0.007   4.229
   93        1.231   3.007   0.005   4.242
   94        1.238   2.972   0.006   4.216
   95        1.233   2.990   0.005   4.229
   96        1.243   2.986   0.010   4.240
   97        1.243   2.956   0.011   4.209
   98        1.245   2.960   0.011   4.216
   99        1.243   2.963   0.011   4.216
  100        1.241   2.968   0.010   4.219
  101        1.249   2.937   0.015   4.202
  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        0.152   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        0.146   0.006   0.000   0.153
  111        0.147   0.006   0.000   0.154
  112        0.152   0.006   0.000   0.158
  113        0.148   0.006   0.000   0.154
  114        0.151   0.006   0.000   0.157
  115        0.152   0.006   0.000   0.158
  116        0.154   0.006   0.000   0.161
  117        0.157   0.006   0.000   0.163
--------------------------------------------------
tot         108.14  239.35   16.13  363.61
 

 total amount of memory used by VASP MPI-rank0   426143. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:      12077. 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):     1047.695
                            User time (sec):      854.011
                          System time (sec):      193.684
                         Elapsed time (sec):     1049.057
  
                   Maximum memory used (kb):      941892.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       307856
                          Major page faults:            0
                 Voluntary context switches:        23460